ACCESSION: MSBNK-BAFG-CSL23111010390
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-056r-9200000000-dd91c78ee961e12e63de
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  42.0456 1.8 88
  43.03 0.9 44
  50.0245 3.3 161
  51.032 8.7 426
  52.0247 0.5 24
  52.0383 7.8 381
  53.0116 1.9 93
  53.0472 4.1 200
  54.0452 0.6 29
  55.024 0.4 19
  62.0213 0.6 29
  63.0295 3.4 166
  64.0357 1.1 53
  65.0447 7.4 362
  66.0398 4.5 220
  67.0497 1.7 83
  68.0187 0.5 24
  68.9863 1.9 93
  69.9958 0.7 34
  74.0227 0.5 24
  75.0298 0.6 29
  76.0238 0.5 24
  77.0435 13.4 656
  78.0384 10 489
  79.0248 1 48
  79.0473 18.9 925
  80.0171 1.7 83
  80.0545 6 293
  81.9917 0.4 19
  82.9982 1.5 73
  84.003 0.6 29
  89.0421 1 48
  90.0395 1 48
  91.0462 1.7 83
  92.0527 3.9 190
  93.0499 4.2 205
  94.065 0.7 34
  94.9996 1.3 63
  96.0064 1.2 58
  97.0144 1.9 93
  104.0527 1.2 58
  105.0462 4.5 220
  106.0657 20.4 999
  107.0758 1.1 53
  108.0814 0.4 19
  110.0082 1.7 83
  122.0061 0.8 39
  123.0137 0.5 24
  134.007 0.6 29
  134.0536 0.8 39
  137.0172 3.5 171
  140.0528 0.7 34
  167.0537 0.5 24
//