ACCESSION: MSBNK-Waters-WA001870
RECORD_TITLE: Zuclopenthixol; 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$NAME: Zuclopenthixol
CH$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 60 V

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

PK$SPLASH: splash10-0udi-0283900000-dcde83642402b5878760
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  110 12 12
  111 39 39
  112 20 20
  124 16 16
  125 12 12
  127 31 31
  137 12 12
  139 227 227
  140 82 82
  152 47 47
  157 20 20
  169 31 31
  170 20 20
  221 20 20
  231 227 227
  232 12 12
  233 94 94
  234 16 16
  235 67 67
  236 94 94
  238 43 43
  245 24 24
  257 12 12
  271 345 345
  272 27 27
  273 411 411
  274 43 43
  275 110 110
  276 12 12
  328 67 67
  330 27 27
  356 290 290
  357 63 63
  358 125 125
  359 20 20
  401 999 999
  402 184 184
  403 435 435
  404 82 82
  405 20 20
//