ACCESSION: MSBNK-Waters-WA002017
RECORD_TITLE: Trifluoperazine (oxide); LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0a4l-0300900000-e126e62f6b9ea04a4fb7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  111 20 20
  113 215 215
  114 12 12
  117 12 12
  139 24 24
  141 454 454
  142 27 27
  280 12 12
  324 12 12
  408 999 999
  409 176 176
  410 51 51
  424 309 309
  425 43 43
  426 20 20
  440 388 388
  441 63 63
  442 20 20
//