ACCESSION: MSBNK-Waters-WA002115
RECORD_TITLE: Flupentixol; 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$NAME: Flupentixol
CH$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 75 V

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

PK$SPLASH: splash10-0kw0-0944100000-36c4b8e19a3a51d96258
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  100 964 964
  101 47 47
  102 24 24
  108 16 16
  109 24 24
  110 47 47
  111 192 192
  112 47 47
  113 47 47
  114 20 20
  123 43 43
  124 71 71
  125 51 51
  127 51 51
  128 999 999
  129 98 98
  137 47 47
  139 748 748
  140 121 121
  141 67 67
  143 110 110
  152 74 74
  157 16 16
  159 12 12
  169 215 215
  170 31 31
  203 20 20
  221 125 125
  222 20 20
  227 16 16
  234 24 24
  235 12 12
  236 172 172
  237 24 24
  247 27 27
  252 12 12
  265 819 819
  266 106 106
  267 43 43
  271 12 12
  272 255 255
  273 39 39
  279 43 43
  283 24 24
  285 55 55
  287 20 20
  289 16 16
  290 188 188
  291 39 39
  303 47 47
  305 968 968
  306 161 161
  307 278 278
  308 35 35
  309 12 12
  362 98 98
  363 16 16
  390 333 333
  391 71 71
  392 20 20
  395 20 20
  415 20 20
  435 548 548
  436 110 110
  437 31 31
//