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MassBank Record: WA000834

Domperidone; LC-ESI-Q; MS; POS; 75 V

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

ACCESSION: WA000834
RECORD_TITLE: Domperidone; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Domperidone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H24ClN5O2
CH$EXACT_MASS: 425.16185
CH$SMILES: Clc(c5)cc(N1)c(c5)N(C(C2)CCN(CCCN(C(=O)3)c(c4)c(ccc4)N3)C2)C(=O)1
CH$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: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1045116

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.000 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-004j-0900200000-79573feceacb811ec572
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  103 8 8
  105 12 12
  115 8 8
  119 121 121
  123 12 12
  147 979 979
  148 67 67
  173 8 8
  175 999 999
  176 110 110
  189 12 12
  204 8 8
  207 12 12
  217 8 8
  235 12 12
  252 8 8
  256 8 8
  309 8 8
  408 133 133
  409 24 24
  426 188 188
  427 31 31
  428 86 86
  429 20 20
  430 24 24
  431 8 8
  446 12 12
  448 27 27
  449 12 12
  450 20 20
  464 16 16
//

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