ACCESSION: MSBNK-BAFG-CSL2311107516
RECORD_TITLE: Pantoprazole sulfide; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0uxu-9100000000-94258e29bf84a1af533f
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  42.0423 3.8 249
  51.0305 15 985
  52.0377 2.3 151
  53.0445 0.5 32
  65.0434 15.2 999
  66.0154 1 65
  67.0206 0.5 32
  67.0453 0.5 32
  68.0163 0.5 32
  69.989 0.5 32
  78.0369 1.2 78
  79.0439 2.1 138
  80.0519 2.4 157
  81.0375 0.7 46
  82.9953 0.5 32
  90.0346 0.5 32
  92.051 6.6 433
  93.0585 0.8 52
  94.0293 1.2 78
  94.0689 1 65
  94.996 0.4 26
  96.0052 1.3 85
  96.0444 0.8 52
  107.0392 0.5 32
  108.045 1.1 72
  110.0062 1.8 118
  110.0588 0.7 46
  117.0458 0.4 26
  118.0526 0.7 46
  122.0059 0.7 46
  122.06 0.7 46
  123.0119 0.4 26
  135.0544 0.8 52
  136.0383 1.7 111
  138.064 0.5 32
  173.0573 0.4 26
//