ACCESSION: MSBNK-BAFG-CSL2311107033
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0apr-2900000000-cbc6fe35612fa088f3ea
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.042 2.1 76
  66.0503 0.4 14
  67.057 2.7 98
  77.0413 2.1 76
  79.0437 0.9 32
  79.0554 3.3 120
  80.0524 1.2 43
  81.0713 2.7 98
  82.0354 0.4 14
  91.055 3.7 135
  91.0697 0.5 18
  92.0505 1.1 40
  93.0581 9.2 336
  94.0287 0.5 18
  94.0479 0.6 21
  94.0665 7.6 278
  95.0501 0.6 21
  95.0739 0.4 14
  96.0816 4.8 175
  106.0531 8.5 311
  107.0723 2.2 80
  108.081 27.3 999
  109.0505 0.4 14
  109.0647 0.7 25
  109.0874 4.9 179
  117.0562 0.7 25
  118.065 0.9 32
  122.0583 3.8 139
  123.0679 2.2 80
  124.0751 3.4 124
  133.0389 0.5 18
  134.0478 25.3 925
  135.069 0.5 18
  136.0755 20 731
  137.0169 0.8 29
  137.0836 7.6 278
  138.0358 0.4 14
  138.0506 0.4 14
  140.0524 3.5 128
  148.0728 1.8 65
  148.0961 0.4 14
  149.0703 10.7 391
  150.0383 0.5 18
  165.0111 0.9 32
  166.0307 7 256
  167.0382 1.3 47
  167.0508 0.6 21
  168.0476 19 695
  168.0821 0.5 18
  181.042 0.7 25
  213.1011 0.8 29
  240.1124 3.3 120
  268.1074 2.2 80
  284.0822 0.9 32
//