ACCESSION: MSBNK-Keio_Univ-KO004232
RECORD_TITLE: Trifluoperazine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0a4i-0000900000-7b23271ee0eec105a7c5
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  70.100 158416.0 1
  96.100 108911.0 1
  98.000 103960.5 1
  111.200 643565.0 1
  113.100 8059414.0 8
  120.700 19802.0 1
  124.100 34653.5 1
  137.200 74257.5 1
  139.100 623763.0 1
  141.200 31519833.5 32
  142.300 29703.0 1
  149.200 965347.5 1
  152.200 89109.0 1
  159.900 54455.5 1
  167.300 450495.5 1
  177.300 19802.0 1
  185.200 217822.0 1
  203.500 257426.0 1
  219.800 74257.5 1
  238.900 19802.0 1
  244.200 54455.5 1
  248.300 74257.5 1
  257.600 19802.0 1
  262.300 212871.5 1
  264.200 49505.0 1
  275.300 24752.5 1
  275.700 24752.5 1
  279.600 158416.0 1
  280.300 797030.5 1
  283.300 1376239.0 1
  288.200 79208.0 1
  308.500 1103961.5 1
  319.700 39604.0 1
  331.000 39604.0 1
  346.000 14851.5 1
  348.200 435644.0 1
  353.700 19802.0 1
  359.300 89109.0 1
  368.500 2113863.5 2
  388.600 1450496.5 1
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  391.300 89109.0 1
  408.700 995669312.5 999
//