MassBank Record: MSBNK-BAFG-CSL2311107040
ACCESSION: MSBNK-BAFG-CSL2311107040
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-002f-9200000000-b7504fa9445db51e814e
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
43.027 0.5 151
51.0294 1.1 333
52.0351 0.8 242
53.0452 0.5 151
54.0479 0.4 121
65.0412 1.6 484
66.0494 0.7 211
67.0455 0.4 121
67.0577 0.6 181
77.0411 1.9 575
78.0352 1.1 333
79.0428 1 302
79.0536 1.3 393
80.052 1.7 514
91.0543 0.5 151
92.0515 1.9 575
93.0586 3.3 999
94.0659 2.3 696
105.0466 0.6 181
106.0517 0.7 211
106.0652 1 302
106.0808 0.4 121
107.0716 0.5 151
108.0791 2 605
//