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MassBank Record: WA000833

Domperidone; LC-ESI-Q; MS; POS; 90 V

Mass Spectrum
Chemical Structure
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ACCESSION: WA000833
RECORD_TITLE: Domperidone; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-002b-0900200000-3bb60a4ec6a7a8d1a6e6
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  105 16 16
  107 8 8
  109 8 8
  114 8 8
  119 439 439
  120 20 20
  124 8 8
  131 8 8
  133 8 8
  134 16 16
  135 8 8
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  147 999 999
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  163 8 8
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  175 376 376
  176 27 27
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  207 12 12
  408 110 110
  409 20 20
  426 165 165
  427 24 24
  428 67 67
  429 8 8
  430 20 20
  446 12 12
  448 31 31
  449 8 8
  450 12 12
  464 20 20
  466 12 12
//

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