ACCESSION: MSBNK-BAFG-CSL23111010392
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a59-4900000000-c3481de75bb78e604628
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  42.0445 2 26
  43.0285 3.9 51
  51.0319 2.7 35
  52.0376 2.2 29
  53.012 0.9 11
  53.0463 3 39
  63.0288 1.8 23
  65.0449 7.3 96
  66.038 1.3 17
  66.0511 3.2 42
  67.0599 3.3 43
  68.9865 1.5 19
  77.0433 8.1 107
  78.0393 6.9 91
  79.0268 0.9 11
  79.0477 19.5 258
  80.0159 1.4 18
  80.0539 13.3 176
  82.9981 3 39
  85.0143 2.6 34
  89.0425 0.8 10
  90.0371 1.7 22
  91.0456 2.2 29
  92.0536 11.3 149
  93.0487 11.6 153
  94.068 2.9 38
  94.9973 1 13
  96.0055 1.9 25
  97.0138 12.5 165
  104.052 3.3 43
  105.0483 3.2 42
  106.0614 75.4 999
  107.0754 20.7 274
  108.0462 3.2 42
  108.0841 4.7 62
  109.0128 2.9 38
  110.0071 7.3 96
  110.9937 1.2 15
  112.0239 2 26
  118.0305 1.9 25
  118.0612 2 26
  119.0405 0.8 10
  119.0597 1.8 23
  120.0449 2.1 27
  122.0077 1.9 25
  122.0623 3.5 46
  123.0146 3.5 46
  123.07 0.8 10
  124.0225 5 66
  133.0425 1.7 22
  134.0063 2.6 34
  134.0489 36 476
  136.0212 6 79
  137.0177 34.5 457
  138.0236 0.9 11
  147.0556 2.1 27
  149.0704 4.7 62
  149.9995 0.9 11
  150.0564 1.2 15
  151.0094 1 13
  152.0164 7.8 103
  152.0706 1.3 17
  155.0619 0.8 10
  165.0121 19.2 254
  166.0214 1.4 18
  167.06 1.4 18
  168.0663 1.1 14
  169.0761 0.9 11
  177.996 2.4 31
  179.062 0.9 11
  180.0117 2.6 34
  192.0704 1 13
  193.0634 0.8 10
  194.0745 2.5 33
  222.0651 1.8 23
  223.0707 1.5 19
  224.0819 1 13
  236.0763 0.8 10
//