ACCESSION: MSBNK-Waters-WA001393
RECORD_TITLE: Metopimazine; 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$NAME: Metopimazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₇N₃O₃S₂
CH$EXACT_MASS: 445.14938
CH$SMILES: NC(=O)C(C4)CCN(C4)CCCN(c21)c(c3)c(ccc(S(C)(=O)=O)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C22H27N3O3S2/c1-30(27,28)17-7-8-21-19(15-17)25(18-5-2-3-6-20(18)29-21)12-4-11-24-13-9-16(10-14-24)22(23)26/h2-3,5-8,15-16H,4,9-14H2,1H3,(H2,23,26)
CH$LINK: CAS 14008-44-7
CH$LINK: INCHIKEY BQDBKDMTIJBJLA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80161224

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 13.670 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$SPLASH: splash10-004i-0900300000-6e438264360d7ef30315
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  108 16 16
  112 24 24
  124 63 63
  126 999 999
  127 71 71
  141 466 466
  142 39 39
  152 71 71
  169 458 458
  170 43 43
  239 31 31
  290 63 63
  291 8 8
  292 8 8
  318 8 8
  401 12 12
  429 188 188
  430 43 43
  431 20 20
  446 239 239
  447 51 51
  448 31 31
  462 12 12
  468 133 133
  469 31 31
  470 20 20
  484 27 27
  485 8 8
//