ACCESSION: MSBNK-Waters-WA001871
RECORD_TITLE: Zuclopenthixol; 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$NAME: Zuclopenthixol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₅ClN₂OS
CH$EXACT_MASS: 400.13761
CH$SMILES: OCCN(C4)CCN(C4)CCC=C(c21)c(c3)c(ccc(Cl)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
CH$LINK: CAS 53772-83-1
CH$LINK: INCHIKEY WFPIAZLQTJBIFN-DVZOWYKESA-N
CH$LINK: COMPTOX DTXSID3048233

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 15.350 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$SPLASH: splash10-0udi-0000900000-148831708a3c8c5737d0
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  129 12 12
  271 20 20
  273 39 39
  275 12 12
  356 39 39
  358 16 16
  401 999 999
  402 168 168
  403 423 423
  404 74 74
  405 20 20
//