ACCESSION: MSBNK-Athens_Univ-AU273906
RECORD_TITLE: Domperidone; LC-ESI-QTOF; MS2; CE: Ramp 24.1-36.2 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 24.1-36.2 eV
AC$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 5.812 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$FOCUSED_ION: BASE_PEAK 411.2185
MS$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$SPLASH: splash10-004i-0900600000-23ce7fea30a576cdb625
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0596 C7H7N2+ 3 119.0604 -6.82
  147.0544 C6H5N5+ 5 147.0539 2.77
  148.0573 C5[13]CH5N5+ 1 148.0579 -3.8
  175.0856 C8H9N5+ 5 175.0852 2.26
  176.0883 C7[13]CH9N5+ 1 176.0892 -4.93
  177.0915 C8H16ClNO+ 4 177.0915 0.04
  235.0626 C15H9NO2+ 4 235.0628 -0.96
  252.0894 C15H12N2O2+ 5 252.0893 0.18
  258.1587 C15H20N3O+ 4 258.1601 -5.45
  426.1692 C22H25ClN5O2+ 1 426.1691 0.05
  427.1722 C21[13]CH25ClN5O2+ 1 427.173 -2.02
  428.1666 C22H25[37]ClN5O2+ 1 428.1667 -0.39
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  119.0596 5296 24
  147.0544 68536 315
  148.0573 5676 26
  175.0856 216716 999
  176.0883 30092 138
  177.0915 1988 9
  235.0626 2856 13
  252.0894 3692 17
  258.1587 2356 10
  426.1692 137592 634
  427.1722 39760 183
  428.1666 47788 220
//