ACCESSION: MSBNK-BAFG-CSL23111010389
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a59-2900000000-2b7389e8a23fe85adcde
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  42.0455 2 22
  43.029 5.1 57
  51.0311 1.7 19
  52.0403 1.1 12
  53.047 2.9 32
  63.0288 0.9 10
  65.0456 6.1 68
  66.0512 2.5 28
  67.0601 3.1 34
  77.0434 6.5 73
  78.0389 4.6 51
  79.0236 1.5 16
  79.0489 19.6 220
  80.0546 15.6 175
  82.9981 1.9 21
  85.0151 3.5 39
  90.0387 1.4 15
  91.0449 1.8 20
  92.0534 11.4 128
  93.0489 7.2 81
  94.0337 0.9 10
  94.0685 4.2 47
  96.0097 1.1 12
  97.0137 14.2 159
  104.0526 2.2 24
  105.0474 3 33
  106.0296 0.9 10
  106.0622 88.8 999
  107.0759 38.1 428
  108.0471 5.8 65
  108.0827 4 45
  109.0127 3.3 37
  110.0091 6.9 77
  110.993 1.9 21
  112.0235 3.9 43
  118.0307 2.4 27
  118.0609 1.7 19
  119.0385 1.1 12
  119.0634 1.6 18
  120.0471 4.2 47
  122.0065 1.8 20
  122.0619 9.8 110
  123.0153 2.7 30
  124.0237 8.9 100
  132.0473 1.1 12
  133.0424 1.3 14
  134.0074 3.3 37
  134.0491 68.7 772
  136.0231 11.9 133
  136.0777 3 33
  137.0179 39.2 441
  138.0261 1.4 15
  147.0557 4.4 49
  148.0403 2 22
  149.0719 13.3 149
  150.0573 2.4 27
  152.0174 15.4 173
  152.0706 2.9 32
  153.0262 1.8 20
  162.0802 1.3 14
  165.0129 36.4 409
  166.0201 1.5 16
  167.0609 1.4 15
  169.0759 1.1 12
  177.9965 3.5 39
  180.0111 11.2 125
  180.0347 1.5 16
  194.0702 3.4 38
  195.0785 2.3 25
  196.0623 0.9 10
  208.0859 1.4 15
  222.0656 2.3 25
  223.0732 2.5 28
  224.0819 1.8 20
  238.0513 0.9 10
  251.0643 0.9 10
//