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ESI pos part.2
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@JeanFromentNILU
JeanFromentNILU authored Feb 18, 2025
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34 changes: 34 additions & 0 deletions NILU/MSBNK-NILU-NL0380.txt
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ACCESSION: MSBNK-NILU-NL0380
RECORD_TITLE: CAPROLACTAM; ESI-QTOF; MS2; CE: 40
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: CAPROLACTAM
CH$NAME: 2-Perhydroazepinone
CH$COMPOUND_CLASS: Non-natural product; Industrial chemical
CH$FORMULA: C6H11NO
CH$EXACT_MASS: 113.084063972
CH$SMILES: OC1CCCCCN=1
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$LINK: CHEMSPIDER 7480
CH$LINK: KEGG C06593
CH$LINK: PUBCHEM CID:7768
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 114.0913
PK$SPLASH: splash10-004i-9000000000-6e80f1f2b6f25e9b8264
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
77.0382 100 999
77.0404 20.01277 199
79.0544 77.80143 777
80.0495 25.1508 251
84.0446 21.96437 219
95.0491 16.67022 166
105.0456 16.93989 169
//
52 changes: 52 additions & 0 deletions NILU/MSBNK-NILU-NL0381.txt
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ACCESSION: MSBNK-NILU-NL0381
RECORD_TITLE: CAPROLACTAM; ESI-QTOF; MS2; CE: 20
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: CAPROLACTAM
CH$NAME: 2-Perhydroazepinone
CH$COMPOUND_CLASS: Non-natural product; Industrial chemical
CH$FORMULA: C6H11NO
CH$EXACT_MASS: 113.084063972
CH$SMILES: OC1CCCCCN=1
CH$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: CHEMSPIDER 7480
CH$LINK: KEGG C06593
CH$LINK: PUBCHEM CID:7768
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 114.0913
PK$SPLASH: splash10-03fs-9300000000-a9f259c2316b178c87f5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
67.0536 1.277056 12
68.0487 2.712704 27
69.0697 37.87629 378
69.0736 1.480791 14
70.0652 2.572525 25
72.0806 13.95495 139
72.082 2.14189 21
77.0383 11.90454 118
79.0542 78.34708 782
79.0595 4.821331 48
79.061 3.69574 36
81.0576 2.207821 22
83.0841 1.141034 11
84.0808 1.307349 13
85.0643 1.595429 15
86.096 5.588752 55
86.0974 5.98553 59
95.049 1.658984 16
96.0808 43.21022 431
96.0891 1.593647 15
97.0645 20.16026 201
105.0438 3.667823 36
114.0913 100 999
114.0991 4.966856 49
538.2962 1.617406 16
//
27 changes: 27 additions & 0 deletions NILU/MSBNK-NILU-NL0382.txt
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ACCESSION: MSBNK-NILU-NL0382
RECORD_TITLE: 2-Anilino-3-methyl-6-(dibutylamino)fluoran; ESI-QTOF; MS2; CE: 10
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: 2-Anilino-3-methyl-6-(dibutylamino)fluoran
CH$NAME: 2'-anilino-6'-(dibutylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CH$COMPOUND_CLASS: Non-natural product; Industrial chemical
CH$FORMULA: C35H36N2O3
CH$EXACT_MASS: 532.27259
CH$SMILES: CC1=CC2OC3C=C(C=CC=3C3(OC(=O)C4=CC=CC=C34)C=2C=C1NC1C=CC=CC=1)N(CCCC)CCCC
CH$IUPAC: InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3
CH$LINK: CAS 89331-94-2
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
MS$FOCUSED_ION: PRECURSOR_M/Z 533.27991
PK$SPLASH: splash10-001i-0000090000-b30f999cba016590a433
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
533.2801 100 999
533.2945 1.902134 19
534.2827 4.483079 44
//
27 changes: 27 additions & 0 deletions NILU/MSBNK-NILU-NL0383.txt
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ACCESSION: MSBNK-NILU-NL0383
RECORD_TITLE: 2-Anilino-3-methyl-6-(dibutylamino)fluoran; ESI-QTOF; MS2; CE: 20
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: 2-Anilino-3-methyl-6-(dibutylamino)fluoran
CH$NAME: 2'-anilino-6'-(dibutylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CH$COMPOUND_CLASS: Non-natural product; Industrial chemical
CH$FORMULA: C35H36N2O3
CH$EXACT_MASS: 532.27259
CH$SMILES: CC1=CC2OC3C=C(C=CC=3C3(OC(=O)C4=CC=CC=C34)C=2C=C1NC1C=CC=CC=1)N(CCCC)CCCC
CH$IUPAC: InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3
CH$LINK: CAS 89331-94-2
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 533.27991
PK$SPLASH: splash10-001i-0000090000-e3c0922bbdaf2501195b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
533.2801 100 999
533.2946 1.796659 17
534.2832 4.558184 45
//
33 changes: 33 additions & 0 deletions NILU/MSBNK-NILU-NL0384.txt
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ACCESSION: MSBNK-NILU-NL0384
RECORD_TITLE: 2-Anilino-3-methyl-6-(dibutylamino)fluoran; ESI-QTOF; MS2; CE: 40
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: 2-Anilino-3-methyl-6-(dibutylamino)fluoran
CH$NAME: 2'-anilino-6'-(dibutylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CH$COMPOUND_CLASS: Non-natural product; Industrial chemical
CH$FORMULA: C35H36N2O3
CH$EXACT_MASS: 532.27259
CH$SMILES: CC1=CC2OC3C=C(C=CC=3C3(OC(=O)C4=CC=CC=C34)C=2C=C1NC1C=CC=CC=1)N(CCCC)CCCC
CH$IUPAC: InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3
CH$LINK: CAS 89331-94-2
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 533.27991
PK$SPLASH: splash10-001i-0000390000-02a3c759270a15ceb99b
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
405.136 1.963186 19
419.1529 1.219163 12
433.1547 22.0093 219
434.1605 2.057912 20
447.1698 3.840942 38
448.1769 1.148504 11
477.2168 2.930851 29
533.28 100 999
534.2837 5.07409 50
//
42 changes: 42 additions & 0 deletions NILU/MSBNK-NILU-NL0385.txt
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ACCESSION: MSBNK-NILU-NL0385
RECORD_TITLE: Deacetylbisacodyl; ESI-QTOF; MS2; CE: 40
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: Deacetylbisacodyl
CH$NAME: DDPM
CH$COMPOUND_CLASS: Non-natural product; Pharmaceutical metabolite
CH$FORMULA: C18H15NO2
CH$EXACT_MASS: 277.1102787305
CH$SMILES: OC1C=CC(=CC=1)C(C1=CC=CC=N1)C1C=CC(O)=CC=1
CH$IUPAC: InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
CH$LINK: CAS 603-41-8
CH$LINK: CHEMSPIDER 62268
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
MS$FOCUSED_ION: PRECURSOR_M/Z 278.11761
PK$SPLASH: splash10-00lr-0900000000-d31395caa366a98d5628
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
78.0336 1.811466 18
128.0627 1.048832 10
129.0698 2.191551 21
139.0542 1.966552 19
141.0575 1.130145 11
154.0652 12.58901 125
155.073 4.105708 41
156.0806 11.42781 114
166.0651 7.985503 79
167.0731 93.31233 932
167.0819 6.647265 66
168.0761 1.422173 14
182.0604 2.323537 23
183.068 100 999
183.077 7.471881 74
184.0757 66.7893 667
184.085 5.425112 54
//
30 changes: 30 additions & 0 deletions NILU/MSBNK-NILU-NL0386.txt
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ACCESSION: MSBNK-NILU-NL0386
RECORD_TITLE: Deacetylbisacodyl; ESI-QTOF; MS2; CE: 20
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: Deacetylbisacodyl
CH$NAME: DDPM
CH$COMPOUND_CLASS: Non-natural product; Pharmaceutical metabolite
CH$FORMULA: C18H15NO2
CH$EXACT_MASS: 277.1102787305
CH$SMILES: OC1C=CC(=CC=1)C(C1=CC=CC=N1)C1C=CC(O)=CC=1
CH$IUPAC: InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
CH$LINK: CAS 603-41-8
CH$LINK: CHEMSPIDER 62268
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
MS$FOCUSED_ION: PRECURSOR_M/Z 278.11761
PK$SPLASH: splash10-001i-0900000000-aa934b057065c08d322a
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
167.0729 3.505208 35
183.0679 3.395837 33
184.0759 100 999
185.0793 1.049079 10
278.1172 1.139085 11
//
32 changes: 32 additions & 0 deletions NILU/MSBNK-NILU-NL0387.txt
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ACCESSION: MSBNK-NILU-NL0387
RECORD_TITLE: Deacetylbisacodyl; ESI-QTOF; MS2; CE: 10
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: Deacetylbisacodyl
CH$NAME: DDPM
CH$COMPOUND_CLASS: Non-natural product; Pharmaceutical metabolite
CH$FORMULA: C18H15NO2
CH$EXACT_MASS: 277.1102787305
CH$SMILES: OC1C=CC(=CC=1)C(C1=CC=CC=N1)C1C=CC(O)=CC=1
CH$IUPAC: InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
CH$LINK: CAS 603-41-8
CH$LINK: CHEMSPIDER 62268
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
MS$FOCUSED_ION: PRECURSOR_M/Z 278.11761
PK$SPLASH: splash10-003r-0950000000-b10e890bdb8588b7fc14
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
167.0732 1.448379 14
183.068 1.250609 12
184.0759 100 999
184.0846 2.740186 27
185.0787 1.156093 11
278.1177 60.341 602
278.1288 4.485886 44
//
30 changes: 30 additions & 0 deletions NILU/MSBNK-NILU-NL0388.txt
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ACCESSION: MSBNK-NILU-NL0388
RECORD_TITLE: Bemotrizinol ; ESI-QTOF; MS2; CE: 20
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: Bemotrizinol
CH$NAME: Bis-ethylhexyloxyphenol Methoxyphenyl Triazine
CH$COMPOUND_CLASS: Non-natural product; UV filter
CH$FORMULA: C38H49N3O5
CH$EXACT_MASS: 627.36722
CH$SMILES: COC1C=CC(=CC=1)C1N=C(N=C(N=1)C1C=CC(=CC=1O)OCC(CCCC)CC)C1C=CC(=CC=1O)OCC(CCCC)CC
CH$IUPAC: InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
CH$LINK: CAS 187393-00-6
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20
AC$CHROMATOGRAPHY: RETENTION_TIME 9.28
MS$FOCUSED_ION: PRECURSOR_M/Z 628.37513
PK$SPLASH: splash10-004i-0000009000-593c19e26a7b82346b41
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
136.0393 1.092648 10
404.1242 1.705765 17
516.2496 3.192147 31
628.3757 100 999
628.4268 3.736024 37
//
37 changes: 37 additions & 0 deletions NILU/MSBNK-NILU-NL0389.txt
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ACCESSION: MSBNK-NILU-NL0389
RECORD_TITLE: Bemotrizinol ; ESI-QTOF; MS2; CE: 40
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: Bemotrizinol
CH$NAME: Bis-ethylhexyloxyphenol Methoxyphenyl Triazine
CH$COMPOUND_CLASS: Non-natural product; UV filter
CH$FORMULA: C38H49N3O5
CH$EXACT_MASS: 627.36722
CH$SMILES: COC1C=CC(=CC=1)C1N=C(N=C(N=1)C1C=CC(=CC=1O)OCC(CCCC)CC)C1C=CC(=CC=1O)OCC(CCCC)CC
CH$IUPAC: InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
CH$LINK: CAS 187393-00-6
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: RETENTION_TIME 9.28
MS$FOCUSED_ION: PRECURSOR_M/Z 628.37513
PK$SPLASH: splash10-0gdi-0510798000-582d901d3eb0d9d88b99
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
134.0601 21.63985 216
134.0675 1.742998 17
136.0394 40.06118 400
136.0463 2.802245 27
248.1646 11.62101 116
248.1742 1.297814 12
404.1245 85.10574 850
404.1676 3.369913 33
516.2499 100 999
516.298 3.837056 38
628.3751 95.71085 956
628.4276 3.738405 37
//
27 changes: 27 additions & 0 deletions NILU/MSBNK-NILU-NL0390.txt
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ACCESSION: MSBNK-NILU-NL0390
RECORD_TITLE: Bemotrizinol ; ESI-QTOF; MS2; CE: 10
DATE: 2024.11.15
AUTHORS: MILK, NILU
LICENSE: CC BY
CH$NAME: Bemotrizinol
CH$NAME: Bis-ethylhexyloxyphenol Methoxyphenyl Triazine
CH$COMPOUND_CLASS: Non-natural product; UV filter
CH$FORMULA: C38H49N3O5
CH$EXACT_MASS: 627.36722
CH$SMILES: COC1C=CC(=CC=1)C1N=C(N=C(N=1)C1C=CC(=CC=1O)OCC(CCCC)CC)C1C=CC(=CC=1O)OCC(CCCC)CC
CH$IUPAC: InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3
CH$LINK: CAS 187393-00-6
AC$INSTRUMENT: Agilent 6546 Q-ToF
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: RETENTION_TIME 9.28
MS$FOCUSED_ION: PRECURSOR_M/Z 628.37513
PK$SPLASH: splash10-004i-0000009000-bdcf54814f57e5fbd06e
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
628.3757 100 999
628.4266 3.78131 37
//
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