ACCESSION: MSBNK-Waters-WA002116
RECORD_TITLE: Flupentixol; 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$NAME: Flupentixol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₅F₃N₂OS
CH$EXACT_MASS: 434.16397
CH$SMILES: OCCN(C4)CCN(C4)CCC=C(c21)c(c3)c(ccc(C(F)(F)F)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
CH$LINK: CAS 2709-56-0
CH$LINK: INCHIKEY NJMYODHXAKYRHW-DVZOWYKESA-N
CH$LINK: COMPTOX DTXSID9046310

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 16.000 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$SPLASH: splash10-000i-0604900000-0dbc23932413af98abff
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  100 219 219
  110 16 16
  111 24 24
  127 12 12
  128 357 357
  129 43 43
  139 106 106
  140 51 51
  141 12 12
  143 20 20
  152 51 51
  169 51 51
  170 16 16
  265 94 94
  272 12 12
  305 192 192
  306 27 27
  307 110 110
  308 16 16
  362 78 78
  363 16 16
  390 180 180
  391 39 39
  392 12 12
  395 27 27
  415 20 20
  435 999 999
  436 219 219
  437 55 55
//