ACCESSION: MSBNK-Waters-WA002015
RECORD_TITLE: Trifluoperazine (oxide); 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$NAME: Trifluoperazine (oxide)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₄F₃N₃OS
CH$EXACT_MASS: 423.15922
CH$SMILES: CN(C4)CCN(C4)CCCN(c21)c(c3)c(ccc(C(F)(F)F)3)S(=O)c(cccc2)1
CH$IUPAC: InChI=1S/C21H24F3N3OS/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)29(28)20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3
CH$LINK: CAS 117-89-5
CH$LINK: INCHIKEY UCTLPXYMIYHZST-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30935093

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 16.140 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$SPLASH: splash10-03di-0920000000-e2b3f6cbaf247bbd5bdb
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  101 35 35
  111 141 141
  113 999 999
  114 47 47
  117 24 24
  124 12 12
  127 24 24
  133 16 16
  139 55 55
  141 396 396
  142 20 20
  155 12 12
  230 12 12
  248 71 71
  262 20 20
  266 78 78
  267 24 24
  280 223 223
  281 31 31
  282 12 12
  291 12 12
  294 20 20
  296 24 24
  307 27 27
  308 16 16
  310 20 20
  324 35 35
  353 47 47
  405 20 20
  408 20 20
  424 82 82
  425 12 12
  440 27 27
//