ACCESSION: MSBNK-BAFG-CSL23111010400
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-01qa-0920000000-d049ab267d725af2a779
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  79.0467 2.8 16
  80.0532 4.4 26
  92.0527 4.3 26
  94.0694 2.1 12
  97.0137 3.9 23
  106.0637 23.5 142
  107.0758 75.1 455
  108.0469 2.2 13
  108.0828 1.9 11
  112.024 5.7 34
  120.0468 4.8 29
  122.0616 36 218
  123.0701 2 12
  124.0229 9.3 56
  132.0443 1.7 10
  134.0074 1.9 11
  134.049 78.3 474
  135.0691 32.4 196
  136.0218 14.9 90
  136.0765 4.2 25
  137.0174 5.7 34
  147.0548 1.9 11
  148.0405 9.1 55
  149.072 164.7 999
  150.0556 34.4 208
  152.0174 23.5 142
  152.0705 4.7 28
  153.0239 2.4 14
  161.0722 3 18
  162.0575 2.2 13
  162.0799 8.1 49
  163.0622 2.9 17
  165.0123 45.1 273
  166.0281 5 30
  166.0501 2.4 14
  168.0482 3.9 23
  177.998 2 12
  180.0132 128.2 777
  180.0665 6.2 37
  181.0199 1.9 11
  181.0421 5.7 34
  181.0733 2.2 13
  182.0274 2.1 12
  210.1023 4.8 29
  212.038 104.9 636
  223.0754 1.9 11
  237.0881 13.1 79
  238.0973 17.9 108
  251.0697 1.9 11
  252.0767 2.4 14
  252.1126 2.9 17
  253.0905 2 12
  253.1213 14.8 89
  265.084 2.4 14
  266.09 5.8 35
  268.1084 5.2 31
  282.1234 2.3 13
  284.1015 9.6 58
  294.0875 3.5 21
  298.1243 1.7 10
  308.1001 2.3 13
  312.097 17.7 107
  326.1139 2.9 17
  327.1169 3 18
  328.0788 2.6 15
//