ACCESSION: MSBNK-BAFG-CSL23111010386
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0a6r-8900000000-6bf6a795e88d3fd201d9
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  42.0471 2.2 38
  43.0315 2.9 50
  50.0232 0.9 15
  51.0315 3.4 59
  52.0261 1 17
  52.0392 4.1 71
  53.0106 1.1 19
  53.0472 4.7 81
  63.0281 1.6 27
  63.037 0.6 10
  64.0386 0.8 13
  65.0456 7.6 132
  66.043 5.7 99
  67.0469 1.2 20
  67.0584 0.8 13
  68.058 0.6 10
  68.9841 1.5 26
  69.992 0.6 10
  71.9946 0.6 10
  77.0436 12.1 210
  78.0393 9.2 160
  79.0241 1.2 20
  79.047 24.1 420
  80.0188 2.3 40
  80.0539 10.4 181
  82.9993 2.2 38
  85.0136 1.2 20
  89.0411 1.2 20
  90.0375 1.6 27
  91.0458 2.2 38
  92.0531 6.4 111
  93.0481 13.2 230
  94.0313 0.6 10
  94.0685 1.8 31
  94.9991 0.7 12
  96.004 1.7 29
  97.0132 6.8 118
  104.0513 1.9 33
  105.0466 5.5 95
  106.0325 0.7 12
  106.0622 57.3 999
  107.0745 7.5 130
  108.0476 1.1 19
  108.0831 1.6 27
  109.0173 0.6 10
  110.0076 5.2 90
  117.0475 0.6 10
  118.0305 1 17
  118.06 0.8 13
  119.0627 1.3 22
  120.0469 0.7 12
  122.0081 1.6 27
  122.0598 1 17
  123.0169 1.5 26
  124.0233 1.3 22
  133.0413 1.2 20
  134.0085 2 34
  134.0491 11.3 197
  136.0218 1.4 24
  136.0767 1 17
  137.0179 19.4 338
  140.053 0.8 13
  152.0182 2.4 41
  155.0567 0.6 10
  165.0113 4.6 80
  166.0343 0.6 10
  167.0615 0.7 12
  177.996 0.9 15
  180.0146 0.7 12
  193.0652 1 17
  194.0733 1.2 20
  196.0861 0.6 10
//