MassBank Record: MSBNK-BAFG-CSL2311107033
ACCESSION: MSBNK-BAFG-CSL2311107033
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: Omeprazole 4-desmethylthioether
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C16H17N3O2S
CH$EXACT_MASS: 315.1041
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
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.17 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1114
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0apr-2900000000-cbc6fe35612fa088f3ea
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
65.042 2.1 76
66.0503 0.4 14
67.057 2.7 98
77.0413 2.1 76
79.0437 0.9 32
79.0554 3.3 120
80.0524 1.2 43
81.0713 2.7 98
82.0354 0.4 14
91.055 3.7 135
91.0697 0.5 18
92.0505 1.1 40
93.0581 9.2 336
94.0287 0.5 18
94.0479 0.6 21
94.0665 7.6 278
95.0501 0.6 21
95.0739 0.4 14
96.0816 4.8 175
106.0531 8.5 311
107.0723 2.2 80
108.081 27.3 999
109.0505 0.4 14
109.0647 0.7 25
109.0874 4.9 179
117.0562 0.7 25
118.065 0.9 32
122.0583 3.8 139
123.0679 2.2 80
124.0751 3.4 124
133.0389 0.5 18
134.0478 25.3 925
135.069 0.5 18
136.0755 20 731
137.0169 0.8 29
137.0836 7.6 278
138.0358 0.4 14
138.0506 0.4 14
140.0524 3.5 128
148.0728 1.8 65
148.0961 0.4 14
149.0703 10.7 391
150.0383 0.5 18
165.0111 0.9 32
166.0307 7 256
167.0382 1.3 47
167.0508 0.6 21
168.0476 19 695
168.0821 0.5 18
181.042 0.7 25
213.1011 0.8 29
240.1124 3.3 120
268.1074 2.2 80
284.0822 0.9 32
//
system version 2.2.6-SNAPSHOT