ACCESSION: MSBNK-Waters-WA001869
RECORD_TITLE: Zuclopenthixol; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0080-0290000000-9811fdb13c3a188ef059
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  110 35 35
  111 215 215
  112 59 59
  113 43 43
  123 39 39
  124 67 67
  125 55 55
  127 47 47
  129 102 102
  137 27 27
  139 784 784
  140 98 98
  141 55 55
  152 31 31
  169 82 82
  203 71 71
  210 55 55
  221 423 423
  222 71 71
  231 999 999
  232 86 86
  233 388 388
  234 114 114
  235 494 494
  236 592 592
  237 106 106
  238 286 286
  239 35 35
  240 74 74
  245 63 63
  247 27 27
  256 78 78
  258 27 27
  271 670 670
  272 82 82
  273 513 513
  274 63 63
  275 114 114
  328 35 35
  356 251 251
  357 47 47
  358 98 98
  401 294 294
  402 47 47
  403 118 118
//