ACCESSION: MSBNK-Waters-WA001394
RECORD_TITLE: Metopimazine; 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$NAME: Metopimazine
CH$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 45 V

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

PK$SPLASH: splash10-002b-0300900000-66f92133c60dd6bc6194
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  124 8 8
  126 454 454
  127 27 27
  141 118 118
  142 12 12
  152 27 27
  169 243 243
  170 20 20
  239 8 8
  290 16 16
  401 8 8
  429 321 321
  430 71 71
  431 43 43
  432 8 8
  446 999 999
  447 231 231
  448 129 129
  449 20 20
  462 35 35
  463 8 8
  468 161 161
  469 35 35
  470 20 20
  478 12 12
  484 47 47
  485 12 12
  486 12 12
//