ACCESSION: MSBNK-BAFG-CSL23111010398
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-03ea-0941000000-704aa080980b4e3ba457
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  106.0641 9.7 46
  107.0754 45.6 218
  120.0462 2.7 12
  122.0614 23.1 110
  124.0232 3.3 15
  134.049 39.5 189
  135.0689 57.8 276
  136.0229 6 28
  136.0773 3.3 15
  137.0841 2.5 11
  148.0398 7.4 35
  149.0716 208.6 999
  150.0554 48.9 234
  151.063 3 14
  152.0163 8.8 42
  152.0719 3.2 15
  161.0721 5.9 28
  162.0555 3.5 16
  162.0796 6.3 30
  163.0632 13.7 65
  165.0123 16.9 80
  166.0493 2.6 12
  168.0468 4.1 19
  180.0212 97.8 468
  180.0644 10.3 49
  181.0734 20.5 98
  182.0266 2.3 11
  212.0372 200.5 960
  237.0903 10.3 49
  238.0973 15.7 75
  252.1114 3.1 14
  253.1203 41.1 196
  265.0831 11.8 56
  266.0908 4.2 20
  268.1057 12.1 57
  281.1141 8.9 42
  282.1254 2.5 11
  284.1016 5.3 25
  294.09 3.9 18
  298.1159 3 14
  308.1001 3.2 15
  309.1067 3 14
  312.0971 27.9 133
  326.1121 12.2 58
  327.1212 57.4 274
  328.0779 4.6 22
  360.0984 10.5 50
//