ACCESSION: MSBNK-Athens_Univ-AU227401
RECORD_TITLE: Pantoprazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2018.12.19
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 7.420 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 384.0828
MS$FOCUSED_ION: PRECURSOR_M/Z 384.0824
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$SPLASH: splash10-0ue9-0289000000-7287457a79509bd7c443
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  138.054 C7H8NO2+ 7 138.055 -7.07
  153.0774 C8H11NO2+ 8 153.0784 -7.03
  154.0804 C7[13]CH11NO2+ 1 154.0823 -12.26
  168.0643 C6H12F2NS+ 10 168.0653 -6.05
  170.08 C6H14F2NS+ 10 170.081 -5.57
  185.0508 C11H6FN2+ 10 185.051 -0.87
  200.037 C8H10NO3S+ 10 200.0376 -2.74
  201.0397 C7[13]CH10NO3S+ 1 201.0415 -8.99
  202.0332 C8H10NO3[34]S+ 1 202.0339 -3.83
  384.0826 C16H16F2N3O4S+ 1 384.0824 0.37
  385.085 C15[13]CH16F2N3O4S+ 1 385.0863 -3.28
  386.0814 C16H16F2N3O4[34]S+ 1 386.0788 6.76
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  138.054 152048 72
  153.0774 533656 253
  154.0804 33616 15
  168.0643 25204 11
  170.08 17964 8
  185.0508 11912 5
  200.037 2049224 973
  201.0397 187844 89
  202.0332 68732 32
  384.0826 2102832 999
  385.085 309904 147
  386.0814 65676 31
//