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MassBank Record: WA000836

Domperidone; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
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ACCESSION: WA000836
RECORD_TITLE: Domperidone; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-004i-0300900000-792c3434babadf9bceb9
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  103 8 8
  114 8 8
  117 20 20
  121 8 8
  123 12 12
  125 20 20
  127 24 24
  131 16 16
  133 12 12
  162 8 8
  171 8 8
  175 486 486
  176 55 55
  177 20 20
  184 180 180
  185 16 16
  190 8 8
  209 8 8
  217 8 8
  234 8 8
  243 12 12
  246 8 8
  252 8 8
  254 8 8
  257 8 8
  275 8 8
  281 8 8
  392 16 16
  396 12 12
  407 12 12
  408 380 380
  409 82 82
  410 16 16
  424 8 8
  426 999 999
  427 168 168
  428 368 368
  429 43 43
  430 24 24
  431 12 12
  441 12 12
  448 20 20
  449 67 67
  450 12 12
//

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