ACCESSION: MSBNK-Athens_Univ-AU273903
RECORD_TITLE: Domperidone; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.776 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$FOCUSED_ION: BASE_PEAK 411.2188
MS$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$SPLASH: splash10-004i-0900300000-6df2864601f7af858ef1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0593 CH12ClN2O2+ 4 119.0582 9.09
  147.0539 C6H5N5+ 5 147.0539 0.02
  148.0565 C5[13]CH5N5+ 1 148.0579 -8.79
  175.0857 C8H9N5+ 5 175.0852 2.47
  176.0884 C7[13]CH9N5+ 1 176.0892 -4.11
  235.0623 C10H10ClN5+ 4 235.0619 1.42
  252.0888 C15H12N2O2+ 5 252.0893 -2.17
  258.1597 C15H20N3O+ 4 258.1601 -1.43
  426.1691 C22H25ClN5O2+ 1 426.1691 -0.14
  427.1717 C21[13]CH25ClN5O2+ 1 427.173 -3.03
  428.1666 C22H25[37]ClN5O2+ 1 428.1667 -0.22
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  119.0593 5544 16
  147.0539 56296 163
  148.0565 4460 12
  175.0857 344152 999
  176.0884 34464 100
  235.0623 3548 10
  252.0888 4672 13
  258.1597 4328 12
  426.1691 109984 319
  427.1717 32256 93
  428.1666 34532 100
//