ACCESSION: MSBNK-BAFG-CSL2311107524
RECORD_TITLE: Pantoprazole sulfide; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0gbc-9100000000-778b0f53b8cddfb40620
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  51.0293 13.2 596
  52.0351 1.8 81
  53.0422 0.5 22
  65.0429 22.1 999
  66.0142 0.7 31
  67.023 0.7 31
  67.0444 0.6 27
  67.056 0.4 18
  68.0174 0.6 27
  69.0362 0.6 27
  69.9891 0.7 31
  78.035 1.7 76
  79.0439 2.2 99
  80.0513 2.2 99
  81.0353 0.6 27
  90.0365 0.6 27
  91.0432 0.8 36
  92.0508 11.8 533
  92.0817 0.6 27
  93.0576 0.6 27
  94.0292 1.1 49
  94.0655 0.6 27
  94.9965 0.5 22
  95.0363 0.7 31
  96.0035 1.7 76
  96.045 1.2 54
  106.027 0.4 18
  107.0381 0.9 40
  107.06 0.8 36
  108.0436 1.3 58
  110.0054 2.4 108
  110.0601 1.3 58
  117.0448 0.6 27
  118.0509 0.6 27
  122.0061 0.7 31
  123.0118 1 45
  135.0545 1.2 54
  136.0381 2.3 103
  138.0552 0.6 27
  140.0139 0.4 18
  151.0063 0.5 22
//