ACCESSION: MSBNK-Keio_Univ-KO004231
RECORD_TITLE: Trifluoperazine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T122

CH$NAME: Trifluoperazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₄F₃N₃S
CH$EXACT_MASS: 407.16430
CH$SMILES: CN(C4)CCN(C4)CCCN(c21)c(c3)c(ccc(C(F)(F)F)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C21H24F3N3S/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)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: KEGG C07168
CH$LINK: NIKKAJI J5.293K
CH$LINK: PUBCHEM SID:9377
CH$LINK: INCHIKEY ZEWQUBUPAILYHI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1046928

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 408
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0000900000-a01e8dfa304983005945
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  113.100 321782.5 1
  141.500 797030.5 1
  149.000 39604.0 1
  152.300 69307.0 1
  160.400 34653.5 1
  192.000 34653.5 1
  203.500 89109.0 1
  206.100 59406.0 1
  220.000 391089.5 1
  239.100 14851.5 1
  244.600 34653.5 1
  250.100 14851.5 1
  261.600 108911.0 1
  279.300 49505.0 1
  280.400 89109.0 1
  283.200 1400991.5 1
  289.100 9901.0 1
  304.200 34653.5 1
  308.000 69307.0 1
  332.300 19802.0 1
  346.200 79208.0 1
  347.900 19802.0 1
  359.300 108911.0 1
  368.500 153465.5 1
  371.800 34653.5 1
  375.800 14851.5 1
  388.500 148515.0 1
  391.600 2356438.0 2
  408.700 1455278683.0 999
//