ACCESSION: MSBNK-Athens_Univ-AU227459
RECORD_TITLE: Pantoprazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.382 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 229.9973
MS$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$SPLASH: splash10-004i-0090000000-f91eead58df6c35498e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  161.016 C2H8FNO4S- 8 161.0164 -2.11
  162.0243 C2H9FNO4S- 9 162.0242 0.72
  178.993 C4H4FN2O3S- 12 178.9932 -1.2
  209.9902 C8H3FN2O2S- 9 209.9905 -1.3
  229.9976 C8H4F2N2O2S- 13 229.9967 4.1
  230.9987 C7[13]CH4F2N2O2S- 1 230.9995 -3.3
  231.993 C8H4F2N2O2[34]S- 1 231.992 4.36
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  161.016 852 34
  162.0243 764 31
  178.993 340 13
  209.9902 1796 73
  229.9976 24500 999
  230.9987 1576 64
  231.993 600 24
//