ACCESSION: MSBNK-Waters-WA002114
RECORD_TITLE: Flupentixol; 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$NAME: Flupentixol
CH$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 90 V

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

PK$SPLASH: splash10-0gi9-0691000000-563edb6af34261a58527
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  100 658 658
  101 27 27
  102 27 27
  103 31 31
  108 16 16
  109 24 24
  110 24 24
  111 219 219
  112 47 47
  113 43 43
  114 12 12
  115 24 24
  123 35 35
  124 63 63
  125 47 47
  127 39 39
  128 372 372
  129 27 27
  137 27 27
  139 451 451
  140 39 39
  141 78 78
  143 55 55
  159 16 16
  169 94 94
  196 12 12
  202 12 12
  203 110 110
  204 12 12
  210 12 12
  221 537 537
  222 86 86
  223 31 31
  227 20 20
  234 71 71
  235 55 55
  236 239 239
  237 35 35
  239 16 16
  246 24 24
  247 20 20
  251 16 16
  252 24 24
  259 20 20
  265 999 999
  266 133 133
  267 51 51
  271 24 24
  272 388 388
  273 59 59
  279 55 55
  283 24 24
  285 51 51
  287 12 12
  289 102 102
  290 345 345
  291 63 63
  292 16 16
  303 59 59
  305 474 474
  306 71 71
  307 78 78
  390 47 47
  435 74 74
  436 16 16
//