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MassBank Record: MSBNK-Athens_Univ-AU273904

Domperidone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU273904
RECORD_TITLE: Domperidone; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 5.819 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$FOCUSED_ION: BASE_PEAK 411.2183
MS$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$SPLASH: splash10-004j-0900000000-c852736fb0987c5a3c56
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  119.0593 C7H7N2+ 4 119.0604 -9.1
  120.0623 C6[13]CH7N2+ 1 120.0643 -16.84
  147.0541 C6H5N5+ 5 147.0539 1.19
  148.057 C5[13]CH5N5+ 1 148.0579 -5.77
  175.0853 C8H9N5+ 5 175.0852 0.21
  176.0884 C7[13]CH9N5+ 1 176.0892 -4.46
  207.0303 C11H3N4O+ 4 207.0301 0.68
  235.0619 C10H10ClN5+ 4 235.0619 -0.05
  252.0882 C13H10N5O+ 5 252.088 1.01
  258.162 C14H25ClNO+ 4 258.1619 0.42
  426.1686 C22H25ClN5O2+ 1 426.1691 -1.36
  427.173 C21[13]CH25ClN5O2+ 1 427.173 -0.18
  428.1666 C22H25[37]ClN5O2+ 1 428.1667 -0.38
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  119.0593 23044 70
  120.0623 1912 5
  147.0541 185880 567
  148.057 16572 50
  175.0853 327284 999
  176.0884 34084 104
  207.0303 2352 7
  235.0619 3664 11
  252.0882 3180 9
  258.162 2128 6
  426.1686 6240 19
  427.173 2016 6
  428.1666 2492 7
//

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