ACCESSION: MSBNK-BAFG-CSL2311107035
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a4i-4900000000-af62365268e21d1849c3
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  53.0437 0.5 20
  65.0423 2.6 105
  66.0516 0.5 20
  67.0582 4 162
  77.0422 2.9 117
  77.0643 0.6 24
  78.039 0.5 20
  79.0438 2.1 85
  79.0571 3.1 125
  80.0521 1.2 48
  81.0589 1 40
  81.0729 1.6 64
  85.0105 0.5 20
  91.055 3.9 158
  92.0505 1.3 52
  93.0595 9 365
  94.0318 0.6 24
  94.0663 8.5 345
  95.074 0.5 20
  96.0823 4.6 186
  106.0527 12.5 507
  107.0733 2.3 93
  108.0816 24.6 999
  109.0546 1.5 60
  109.0893 2.2 89
  117.0581 0.6 24
  118.0646 0.7 28
  122.0602 1.7 69
  123.0681 2.4 97
  124.0773 2.9 117
  133.0395 0.9 36
  134.0479 17 690
  136.076 11.4 462
  137.0183 0.9 36
  137.083 3.1 125
  140.0536 2.1 85
  148.0757 1.9 77
  149.0723 3.6 146
  150.0366 0.7 28
  165.0127 0.9 36
  166.032 6.5 263
  167.0383 0.9 36
  167.0504 0.5 20
  168.0476 7.7 312
  213.105 0.6 24
  240.1141 1.2 48
//