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Post-Update records #2

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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL23110910.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL231109100.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091000.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091001.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091002.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091003.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091004.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091005.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091006.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091007.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091008.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091009.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL231109101.txt
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Expand Up @@ -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
Expand Down
1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091010.txt
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Expand Up @@ -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
Expand Down
1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091011.txt
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Expand Up @@ -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
Expand Down
1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091012.txt
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Expand Up @@ -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
Expand Down
1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091013.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091014.txt
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Expand Up @@ -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
Expand Down
1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091015.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091016.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091017.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091018.txt
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Expand Up @@ -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
Expand Down
1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091019.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL231109102.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091020.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091021.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091022.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091023.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091024.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091025.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091026.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091027.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091028.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091029.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL231109103.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091030.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091031.txt
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Expand Up @@ -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
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1 change: 1 addition & 0 deletions BAFG/MSBNK-BAFG-CSL2311091032.txt
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Expand Up @@ -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
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