ACCESSION: MSBNK-BAFG-CSL23111010391
RECORD_TITLE: Omeprazole sulfide 5-carboxylic acid; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a59-1900000000-be4c6c1e26832930a893
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  42.0454 1.4 15
  43.0298 4.4 48
  53.0439 1.8 19
  65.0444 4 43
  66.0524 2.2 24
  67.0607 3.6 39
  77.0442 5.3 58
  78.0392 2.9 31
  79.0242 1.4 15
  79.0482 11.9 130
  80.0546 13.9 152
  83 1.5 16
  85.0144 5 54
  90.0366 1.4 15
  91.0468 1 10
  92.0532 9.2 100
  93.0475 3.6 39
  93.0612 1.5 16
  94.0688 3.8 41
  97.0141 13.6 149
  104.0512 2.1 23
  105.0475 1.9 20
  105.0593 1.1 12
  106.0625 74.4 816
  107.0754 57.2 627
  108.0465 6.7 73
  108.0818 3.9 42
  109.0138 3.5 38
  110.0081 6.1 66
  110.9913 2.5 27
  112.0234 7.4 81
  118.0301 2.1 23
  118.0548 1 10
  119.0634 1.5 16
  120.0451 5 54
  122.0098 1.4 15
  122.062 15.3 167
  123.0144 2.9 31
  123.0696 1.8 19
  124.0228 14.4 158
  132.0458 1.1 12
  133.0416 1.5 16
  134.0066 3.3 36
  134.0488 91 999
  135.0681 2.7 29
  136.0223 17.6 193
  136.0767 3.4 37
  137.0181 28.8 316
  138.0256 0.9 9
  146.025 1 10
  147.0567 4.1 45
  148.04 3.8 41
  148.0637 2 21
  149.0717 34.7 380
  150.056 7.1 77
  151.0087 1.5 16
  152.017 24.1 264
  152.0701 3.5 38
  153.0261 2.5 27
  162.0806 3.2 35
  165.0122 52.6 577
  166.0272 4 43
  177.9955 3.3 36
  179.0614 1.1 12
  180.0126 29.4 322
  180.0338 4.7 51
  180.0699 1.2 13
  181.0402 1.2 13
  192.0664 1 10
  194.0721 4.4 48
  195.079 1.7 18
  208.0859 1.8 19
  210.0238 1.7 18
  210.1012 3 32
  212.0384 5.2 57
  222.0651 3.3 36
  223.0736 4.8 52
  224.084 2.9 31
  225.0879 1.4 15
  236.0789 1.4 15
  237.0892 2.9 31
  238.0982 2.3 25
  251.0719 2.1 23
  252.0764 1.3 14
  253.0828 1.3 14
  266.0916 1.3 14
  269.0689 1.1 12
  284.1041 2.5 27
//