ACCESSION: MSBNK-BAFG-CSL23111010395
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0fb9-9100000000-8be620a4dfc20c7b68e8
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  42.0452 2.4 184
  43.0299 1.6 122
  50.0255 4.9 376
  52.0392 9.5 730
  53.011 2.2 169
  53.0467 3.6 276
  54.0455 0.8 61
  62.0214 1.1 84
  63.0297 3.1 238
  64.0262 0.4 30
  64.0369 0.6 46
  65.046 5.9 453
  66.0405 4.1 315
  66.0525 1.2 92
  67.0485 1.6 122
  68.0562 0.5 38
  68.9837 1.8 138
  69.9824 0.7 53
  69.9937 0.7 53
  74.0183 0.6 46
  76.0225 0.8 61
  77.0429 11.6 891
  78.0387 8.4 645
  79.0279 0.7 53
  79.0477 13 999
  80.0172 1.1 84
  80.0549 4.5 345
  81.9929 0.5 38
  82.9984 1 76
  89.0443 0.9 69
  90.0402 0.7 53
  91.0452 0.9 69
  92.0536 2.5 192
  93.0494 1.9 146
  94.0676 0.5 38
  94.9994 1 76
  96.0055 0.7 53
  97.0143 1.7 130
  102.046 0.5 38
  104.0522 1.2 92
  105.0485 2.7 207
  106.0349 0.5 38
  106.0666 10.8 829
  107.0754 0.4 30
  110.0071 0.9 69
  118.058 0.5 38
  122.0063 0.5 38
  134.0505 0.5 38
  137.0189 1.6 122
  140.0513 0.7 53
//