ACCESSION: MSBNK-Waters-WA001868
RECORD_TITLE: Zuclopenthixol; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-0080-0190000000-2526ca67d72d705c1b8c
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  102 24 24
  103 12 12
  108 16 16
  110 24 24
  111 196 196
  112 51 51
  113 27 27
  114 12 12
  115 20 20
  123 27 27
  124 63 63
  125 31 31
  127 27 27
  129 27 27
  137 16 16
  139 337 337
  140 24 24
  141 63 63
  155 12 12
  159 12 12
  162 20 20
  169 39 39
  193 12 12
  196 12 12
  197 12 12
  202 55 55
  203 172 172
  204 16 16
  210 133 133
  211 12 12
  212 27 27
  221 999 999
  222 168 168
  223 43 43
  231 991 991
  232 78 78
  233 380 380
  234 247 247
  235 666 666
  236 431 431
  237 86 86
  238 239 239
  239 27 27
  240 74 74
  245 55 55
  247 24 24
  255 51 51
  256 90 90
  257 27 27
  258 35 35
  269 12 12
  271 212 212
  272 20 20
  273 121 121
  274 16 16
  275 20 20
  356 27 27
  358 12 12
  401 47 47
  403 16 16
//