ACCESSION: MSBNK-Athens_Univ-AU273905
RECORD_TITLE: Domperidone; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2739

CH$NAME: Domperidone
CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₂H₂₄ClN₅O₂
CH$EXACT_MASS: 425.1618527
CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2
CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
CH$LINK: CAS 57808-66-9
CH$LINK: CHEBI 31515
CH$LINK: KEGG D01745
CH$LINK: PUBCHEM CID:3151
CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3039
CH$LINK: COMPTOX DTXSID1045116

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 5.787 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$FOCUSED_ION: BASE_PEAK 411.2189
MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-002b-0900000000-4eec20a3933a9a348dfe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.06 C7H7N2+ 3 119.0604 -3.46
  120.0631 C6[13]CH7N2+ 1 120.0643 -9.7
  134.0463 C5H4N5+ 4 134.0461 1.33
  147.0545 C8H7N2O+ 5 147.0553 -5.16
  148.0573 C7[13]CH7N2O+ 1 148.0592 -12.91
  149.0595 C6[13]C2H7N2O+ 1 149.0625 -20.7
  175.0858 C8H9N5+ 5 175.0852 3.4
  176.0888 C7[13]CH9N5+ 1 176.0892 -2.24
  207.0313 C10H8ClN2O+ 4 207.032 -3.3
  209.0304 C10H8[37]ClN2O+ 1 209.0296 3.79
  235.0616 C13H7N4O+ 4 235.0614 0.73
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.06 58220 200
  120.0631 4964 17
  134.0463 3860 13
  147.0545 290036 999
  148.0573 26116 89
  149.0595 1576 5
  175.0858 174140 599
  176.0888 18312 63
  207.0313 4076 14
  209.0304 1580 5
  235.0616 2096 7
//