ACCESSION: MSBNK-Waters-WA000835
RECORD_TITLE: Domperidone; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-004i-0900400000-1b7434e955c50d372e12
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  109 8 8
  127 20 20
  128 8 8
  147 200 200
  175 999 999
  176 98 98
  177 16 16
  184 24 24
  203 8 8
  217 12 12
  235 24 24
  237 8 8
  252 16 16
  256 8 8
  258 12 12
  408 125 125
  409 31 31
  426 278 278
  427 47 47
  428 106 106
  429 20 20
  430 16 16
  446 8 8
  448 24 24
  449 24 24
  450 16 16
  464 12 12
//