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
//