ACCESSION: MSBNK-BAFG-CSL23111010388
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-053r-0910000000-088626397906c6493965
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  43.029 3 43
  65.045 1.9 27
  66.0531 1.1 15
  67.0596 2.6 37
  77.0429 2 28
  78.0393 1.6 23
  79.0227 0.9 12
  79.0472 4.4 63
  79.0589 2 28
  80.0539 8.2 118
  85.0127 2.3 33
  90.0425 1 14
  92.053 5 71
  93.0442 0.8 11
  93.0601 0.9 12
  94.0698 2.6 37
  97.014 7.4 106
  104.053 1.6 23
  105.0575 1.1 15
  106.064 35.2 506
  107.0759 50.7 729
  108.0475 3.8 54
  108.0836 2.3 33
  109.0127 1.8 25
  110.0084 2.7 38
  110.9927 1.9 27
  112.0246 6.1 87
  117.0474 0.7 10
  118.0315 1.2 17
  119.0621 0.7 10
  120.0465 4.5 64
  122.0067 0.8 11
  122.0619 22.5 323
  123.0158 1.3 18
  123.0683 2.3 33
  124.0233 11.5 165
  132.0458 1.6 23
  133.0419 1 14
  134.0064 3.5 50
  134.0489 69.4 999
  135.0698 8 115
  136.0229 16 230
  136.077 3.8 54
  137.0179 12.1 174
  137.0824 0.8 11
  146.0511 0.7 10
  147.055 2.5 35
  148.0401 6 86
  148.0627 1.6 23
  149.072 57.5 827
  150.0557 11.4 164
  151.0085 0.9 12
  151.0621 1 14
  152.0173 23.9 344
  152.0713 2.6 37
  153.0252 2.6 37
  161.0705 1.4 20
  162.0797 6.6 95
  165.0124 41.7 600
  166.0191 1.2 17
  166.0309 3.6 51
  166.0525 1.4 20
  167.0578 0.8 11
  168.0517 2.1 30
  177.9936 3.1 44
  180.0126 57 820
  180.0672 1.9 27
  181.0197 0.9 12
  181.0432 1.8 25
  182.0252 0.7 10
  192.0642 0.8 11
  194.0718 1.4 20
  210.0185 1.6 23
  210.1045 4.4 63
  212.0383 23 331
  222.0643 2.8 40
  223.0748 2.9 41
  224.0825 1.7 24
  225.0889 1.7 24
  236.0839 0.9 12
  237.0907 6.1 87
  238.0974 7.3 105
  251.0692 2.1 30
  252.0769 2.7 38
  252.1199 1.2 17
  253.0856 2.7 38
  253.1187 0.7 10
  265.0843 1.3 18
  266.0933 2.4 34
  268.1025 1.2 17
  269.0722 1.5 21
  282.0705 0.7 10
  284.102 4.8 69
  298.1148 1 14
  312.0986 3 43
//