ACCESSION: MSBNK-Athens_Univ-AU227410
RECORD_TITLE: Pantoprazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.376 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 229.9972
MS$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$SPLASH: splash10-01t9-0590000000-49026f4e245dabdb4ebb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0316 C4H4FN2O- 5 115.0313 2.1
  141.0108 C5H2FN2O2- 6 141.0106 1.72
  147.0168 C2H7F2NO2S- 6 147.0171 -2.03
  161.0161 C2H8FNO4S- 8 161.0164 -1.34
  161.989 C7H2N2OS- 6 161.9893 -2.12
  162.0221 C8H3FN2O- 9 162.0235 -8.49
  163.0271 C7[13]CH3FN2O- 1 163.0263 4.79
  178.0186 C8H3FN2O2- 11 178.0184 1.15
  178.9933 C4H4FN2O3S- 12 178.9932 0.46
  209.9906 C8H3FN2O2S- 11 209.9905 0.46
  229.9974 C8H4F2N2O2S- 14 229.9967 3.24
  230.9993 C7[13]CH4F2N2O2S- 1 230.9995 -0.84
  231.993 C8H4F2N2O2[34]S- 1 231.992 4.45
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  115.0316 376 24
  141.0108 356 23
  147.0168 392 25
  161.0161 7084 460
  161.989 1092 71
  162.0221 2172 141
  163.0271 312 20
  178.0186 908 59
  178.9933 1072 69
  209.9906 4116 267
  229.9974 15352 999
  230.9993 960 62
  231.993 480 31
//