ACCESSION: MSBNK-BAFG-CSL2311107513
RECORD_TITLE: Pantoprazole sulfide; 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$NAME: Pantoprazole sulfide
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₆H₁₅F₂N₃O₃S
CH$EXACT_MASS: 367.0802
CH$SMILES: COC1=C(C(=NC=C1)CSC2=NC3=C(N2)C=CC(=C3)OC(F)F)OC
CH$IUPAC: InChI=1S/C16H15F2N3O3S/c1-22-13-5-6-19-12(14(13)23-2)8-25-16-20-10-4-3-9(24-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
CH$LINK: CAS 102625-64-9
CH$LINK: INCHIKEY UKILEIRWOYBGEJ-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 7.575 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 368.0875
MS$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$SPLASH: splash10-0f7o-5902000000-b2a0dbc8c7834581d3ff
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  65.0434 15.7 134
  92.0521 117 999
  94.0664 3.1 26
  110.0599 1.6 13
  122.0605 45.6 389
  135.0555 1.4 11
  136.0387 3.4 29
  137.0466 5.5 46
  138.0547 16.9 144
  150.0539 2 17
  151.0082 3.2 27
  152.0715 58.6 500
  154.0318 8.8 75
  169.0183 1.3 11
  184.0434 65.6 560
  185.0528 15.3 130
  316.0902 1.8 15
  320.0866 6.7 57
  334.1002 4.6 39
  335.109 9.6 81
  368.0888 40 341
//