ACCESSION: MSBNK-BAFG-CSL2311107032
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a4l-7900000000-9628eb2af1af22db2505
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  52.037 0.5 36
  53.0443 0.5 36
  55.0214 0.6 43
  65.0425 2.5 182
  66.0506 1.1 80
  67.0589 1.6 116
  77.0402 2.6 189
  78.0377 0.8 58
  79.0429 3 218
  79.0544 2.4 175
  80.0521 1.7 123
  81.0612 0.8 58
  81.0704 0.7 51
  91.0546 2.9 211
  92.051 1.5 109
  93.0582 7 510
  93.0872 0.5 36
  94.0667 5.8 422
  94.0836 0.4 29
  95.0512 0.6 43
  96.0825 1.2 87
  105.0454 0.8 58
  106.0526 9.4 685
  107.073 1.4 102
  108.0439 0.6 43
  108.0806 13.7 999
  109.0523 1.1 80
  109.0869 1 72
  122.0577 0.8 58
  123.0696 1.2 87
  124.0747 1 72
  134.0475 5.2 379
  136.0753 2.1 153
  137.0163 0.9 65
  137.0812 0.4 29
  138.0335 0.7 51
  140.0535 0.5 36
  148.0747 0.8 58
  166.0316 3 218
//