ACCESSION: MSBNK-BAFG-CSL23111010397
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; 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$NAME: Omeprazole sulfide 5-carboxylic acid
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₇H₁₇N₃O₄S
CH$EXACT_MASS: 359.094
CH$SMILES: CC1=C(C(=CN=C1CSC2=NC3=C(N2)C=C(C=C3)OC)C(=O)O)OC
CH$IUPAC: InChI=1S/C17H17N3O4S/c1-9-14(18-7-11(16(21)22)15(9)24-3)8-25-17-19-12-5-4-10(23-2)6-13(12)20-17/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)
CH$LINK: CAS 103877-00-5
CH$LINK: INCHIKEY BNOSHBGSJBEMGC-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 5.75 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 360.1013
MS$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$SPLASH: splash10-0a6r-6900000000-dce0bf3868578178fd55
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  42.0441 1.1 17
  42.0492 0.8 12
  43.0298 3.7 59
  50.026 0.9 14
  51.0319 2.9 46
  52.0276 0.7 11
  52.0397 3.2 51
  53.0118 1.4 22
  63.0277 1.7 27
  64.0398 0.7 11
  65.0456 7.8 125
  66.0472 5.4 86
  67.0494 1 16
  67.0594 1.6 25
  68.9854 1.8 28
  77.0435 9.6 154
  78.0397 7.4 118
  79.0234 1.1 17
  79.0478 27.5 441
  80.0192 2.5 40
  80.0546 10.7 171
  82.9997 2.3 36
  85.016 2.1 33
  89.041 1.1 17
  90.0372 2.3 36
  91.0466 2.3 36
  92.0527 8.8 141
  93.0489 12.2 195
  94.0674 2.4 38
  94.9988 0.8 12
  96.0068 1.7 27
  97.0144 8.6 138
  104.0533 2.2 35
  105.0467 5.2 83
  106.0614 62.2 999
  107.076 11.4 183
  108.0463 2.2 35
  108.0828 2.8 44
  109.0126 1.8 28
  110.0076 6.2 99
  110.9923 0.8 12
  118.0324 1.3 20
  118.0568 1.2 19
  119.0389 0.7 11
  119.0632 1.4 22
  120.0473 1 16
  122.009 1.8 28
  122.061 1.5 24
  123.0156 2.1 33
  124.0232 2.3 36
  133.0419 1.4 22
  134.0095 1.7 27
  134.0487 21.7 348
  136.0238 2.2 35
  136.0789 1.2 19
  137.0184 26.4 424
  138.0254 1 16
  147.0571 0.8 12
  149.0724 1.8 28
  150.0013 1 16
  150.054 0.9 14
  151.0077 0.9 14
  152.017 4.8 77
  152.0701 1.1 17
  155.0619 0.8 12
  165.0115 9.2 147
  166.0497 0.7 11
  167.0594 1.4 22
  169.0749 0.8 12
  177.9977 1.1 17
  180.01 1.2 19
  194.0719 2.5 40
  208.0821 0.9 14
  222.0687 1.2 19
//