MassBank Record: MSBNK-BAFG-CSL2311107036
ACCESSION: MSBNK-BAFG-CSL2311107036
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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: splash10-0a4l-5900000000-f435a462455ddd705dac
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
53.0445 0.5 23
54.0382 0.5 23
54.0444 0.4 19
55.0213 0.4 19
65.0434 3.1 148
66.05 0.8 38
67.0594 2.3 109
77.0407 3.4 162
78.0369 0.5 23
79.0443 2.6 124
79.0561 2.2 105
80.0519 1.8 86
81.0589 1 47
81.0738 0.9 43
82.0314 0.4 19
85.0114 0.5 23
91.0566 3 143
92.0511 1.2 57
93.0584 8.6 411
94.031 0.4 19
94.0665 8 382
95.0516 0.6 28
95.0739 1.1 52
96.0816 3.5 167
105.0458 0.8 38
106.053 11.8 564
107.0738 2.1 100
108.0813 20.9 999
109.0534 1.4 66
109.0889 1.6 76
117.0566 0.5 23
118.063 0.6 28
122.0605 1.8 86
123.0681 1.5 71
124.0751 2.3 109
133.052 0.4 19
134.0482 10 477
135.0681 0.4 19
136.0756 5.3 253
137.0187 2 95
137.083 1.2 57
138.0281 0.8 38
140.0511 0.7 33
148.0743 2.2 105
149.0695 1.2 57
165.0149 0.8 38
166.0321 5.1 243
167.0393 0.6 28
168.0467 1.9 90
//