ACCESSION: MSBNK-BAFG-CSL23111010393
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$SPLASH: splash10-03dj-0933000000-bdf634c3b698246f8c94
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  79.0522 2.2 14
  80.055 2.3 14
  92.0546 1.7 10
  97.0153 1.9 12
  106.0538 2.5 16
  106.066 6.4 41
  107.0755 39.8 256
  108.0466 1.6 10
  112.0234 2.7 17
  120.0462 2.5 16
  122.0612 18.2 117
  124.0237 3.5 22
  134.0485 37.2 239
  135.0686 32.7 210
  136.0223 7.7 49
  136.0772 2.6 16
  137.0172 2.3 14
  137.0829 1.6 10
  148.0404 6.1 39
  149.0712 155.2 999
  150.0552 29.6 190
  151.0626 2.2 14
  152.0168 10.9 70
  152.0688 4 25
  161.0686 7.1 45
  162.0557 1.9 12
  162.0793 4.9 31
  163.0625 9.1 58
  165.0116 18.5 119
  166.0485 1.7 10
  168.0488 3.7 23
  180.0177 62.8 404
  180.0633 13.5 86
  181.0439 3.3 21
  181.0715 17.6 113
  210.1012 1.8 11
  212.0365 139.7 899
  237.0884 7.3 46
  238.0957 10.7 68
  252.1108 2.8 18
  253.1195 21.6 139
  265.0832 6.9 44
  266.0932 3.3 21
  268.106 6.7 43
  281.113 5.3 34
  282.1256 2.1 13
  284.0996 4.4 28
  294.0847 2.6 16
  298.1168 2.1 13
  308.1006 1.8 11
  309.1128 2.3 14
  312.0952 18.9 121
  326.1122 12.6 81
  327.1198 69.7 448
  328.0756 2.8 18
  360.0982 65.1 419
//