ACCESSION: MSBNK-Athens_Univ-AU227411
RECORD_TITLE: Pantoprazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M-H]-
DATE: 2018.12.20
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2274

CH$NAME: Pantoprazole
CH$NAME: 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methylsulfinyl]-1H-benzimidazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₅F₂N₃O₄S
CH$EXACT_MASS: 383.0751334
CH$SMILES: COc1ccnc(c1OC)CS(=O)c2[nH]c3ccc(cc3n2)OC(F)F
CH$IUPAC: InChI=1S/C16H15F2N3O4S/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16/h3-7,15H,8H2,1-2H3,(H,20,21)
CH$LINK: CAS 102625-70-7
CH$LINK: CHEBI 7915
CH$LINK: KEGG C11806
CH$LINK: PUBCHEM CID:4679
CH$LINK: INCHIKEY IQPSEEYGBUAQFF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4517
CH$LINK: COMPTOX DTXSID4023416

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.359 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 229.9968
MS$FOCUSED_ION: PRECURSOR_M/Z 382.0679
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-03di-0920000000-03ff5e924e234e7c8b6e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0291 CH6FNO4- 6 115.0286 3.67
  141.0098 C2H7NO4S- 7 141.0101 -2.02
  147.0207 C4H4FN2O3- 7 147.0211 -2.96
  161.0159 C8H5N2S- 8 161.0179 -12.53
  161.989 C7H2N2OS- 6 161.9893 -1.86
  162.0224 C7[13]CH5N2S- 1 162.0207 10.71
  162.9925 C7HNO4- 6 162.9911 8.62
  178.0185 C8H3FN2O2- 11 178.0184 0.66
  178.9918 C7H3N2O2S- 9 178.9921 -1.56
  209.9913 C5H4F2N2O3S- 12 209.9916 -1.47
  229.9963 C16F2- 13 229.9974 -4.43
  231.0012 C15[13]CF2- 1 231.0002 4.45
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  115.0291 644 39
  141.0098 1508 93
  147.0207 1136 70
  161.0159 16176 999
  161.989 2356 145
  162.0224 2352 145
  162.9925 404 24
  178.0185 1108 68
  178.9918 1188 73
  209.9913 1796 110
  229.9963 4684 289
  231.0012 528 32
//