ACCESSION: MSBNK-Athens_Univ-AU227402
RECORD_TITLE: Pantoprazole; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 7.411 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$SPLASH: splash10-0udi-0950000000-fa6ec737c55c7e2be40a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  136.0383 C7H6NO2+ 7 136.0393 -7.2
  138.0541 C7H8NO2+ 7 138.055 -6.25
  139.0574 C6[13]CH8NO2+ 1 139.0589 -10.81
  152.0694 H14N3O4S+ 8 152.07 -3.82
  153.0775 C8H11NO2+ 8 153.0784 -6.2
  154.0485 C5H10F2NS+ 8 154.0497 -7.58
  154.0807 C7[13]CH11NO2+ 1 154.0823 -10.6
  168.0643 C6H12F2NS+ 10 168.0653 -5.81
  170.0801 C6H14F2NS+ 9 170.081 -5.07
  185.051 C11H6FN2+ 11 185.051 0.39
  200.037 C8H10NO3S+ 10 200.0376 -2.81
  201.0398 C7[13]CH10NO3S+ 1 201.0415 -8.51
  202.0334 C8H10NO3[34]S+ 1 202.0339 -2.89
  215.0074 C11H4FN2S+ 12 215.0074 -0.04
  366.0711 C16H14F2N3O3S+ 1 366.0718 -2
  384.0819 C16H16F2N3O4S+ 1 384.0824 -1.24
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  136.0383 37832 18
  138.0541 1653068 802
  139.0574 112880 54
  152.0694 48528 23
  153.0775 1549676 752
  154.0485 23044 11
  154.0807 94732 46
  168.0643 60644 29
  170.0801 68260 33
  185.051 40060 19
  200.037 2056764 999
  201.0398 189504 92
  202.0334 63868 31
  215.0074 17500 8
  366.0711 21260 10
  384.0819 29100 14
//