ACCESSION: MSBNK-Athens_Univ-AU227403
RECORD_TITLE: Pantoprazole; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.403 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$FOCUSED_ION: BASE_PEAK 384.083
MS$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$SPLASH: splash10-0f79-0930000000-9649599c9aea6ff5bc62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.059 C7H8NO+ 7 122.06 -8.26
  136.0381 C7H6NO2+ 6 136.0393 -8.78
  138.0541 C7H8NO2+ 7 138.055 -6.15
  139.0572 C6[13]CH8NO2+ 1 139.0589 -12.09
  140.0586 C7H8NO[18]O+ 1 140.0597 -8.52
  152.0694 H14N3O4S+ 8 152.07 -3.91
  153.0772 C8H11NO2+ 8 153.0784 -8.18
  154.0484 C5H10F2NS+ 8 154.0497 -7.88
  154.0805 C7[13]CH11NO2+ 1 154.0823 -12.12
  167.0023 C4H3F2NO4+ 9 167.0025 -1.07
  168.0642 C6H12F2NS+ 10 168.0653 -6.84
  170.0798 C6H14F2NS+ 10 170.081 -6.82
  182.0257 C5H6F2NO4+ 9 182.0259 -1.16
  185.0507 C8H11NO2S+ 10 185.0505 1.12
  200.0366 C8H10NO3S+ 10 200.0376 -4.73
  201.0397 C7[13]CH10NO3S+ 1 201.0415 -9.01
  202.0331 C8H10NO3[34]S+ 1 202.0339 -4.09
  215.0072 C11H4FN2S+ 12 215.0074 -0.6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  122.059 17616 8
  136.0381 106740 49
  138.0541 2151916 999
  139.0572 189840 88
  140.0586 11284 5
  152.0694 126008 58
  153.0772 338456 157
  154.0484 63352 29
  154.0805 24464 11
  167.0023 24796 11
  168.0642 35420 16
  170.0798 30388 14
  182.0257 28556 13
  185.0507 38332 17
  200.0366 1210540 561
  201.0397 101344 47
  202.0331 35128 16
  215.0072 22852 10
//