ACCESSION: MSBNK-BAFG-CSL2311107044
RECORD_TITLE: Omeprazole 4-desmethylthioether; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a6u-9600000000-afca7657dcefd5d79428
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  43.0249 0.4 33
  52.0365 0.8 67
  53.0439 0.6 50
  65.0432 3.5 296
  66.0501 1.2 101
  67.0453 1.1 93
  67.0568 2.3 194
  77.0413 3.7 313
  77.0658 0.5 42
  78.0383 1.2 101
  79.0476 6.4 541
  80.0532 2.5 211
  81.06 0.9 76
  91.0568 1.6 135
  92.0503 2 169
  93.0582 5.8 491
  94.0663 6.3 533
  95.0523 0.6 50
  95.0746 0.5 42
  96.0841 0.8 67
  105.0444 0.8 67
  106.0536 7.2 609
  107.0764 1.4 118
  108.0458 0.5 42
  108.0811 11.8 999
  109.0531 0.7 59
  109.0861 0.5 42
  117.0546 0.6 50
  123.067 0.7 59
  124.0763 0.5 42
  134.0494 2.8 237
  136.0754 0.6 50
  137.0162 0.5 42
  138.03 0.4 33
  166.0324 1.8 152
//