ACCESSION: MSBNK-Keio_Univ-KO004234
RECORD_TITLE: Trifluoperazine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-03dl-1900000000-2608f082c54c542054e0
PK$NUM_PEAK: 134
PK$PEAK: m/z int. rel.int.
  55.700 84158.5 1
  56.900 183168.5 1
  58.400 237624.0 1
  69.000 29703.0 1
  70.000 54445599.0 213
  71.000 425743.0 2
  71.900 405941.0 2
  79.000 39604.0 1
  82.000 524753.0 2
  83.300 351485.5 1
  84.100 2608913.5 10
  85.000 445545.0 2
  86.100 2905943.5 11
  91.000 49505.0 1
  94.200 89109.0 1
  95.000 193069.5 1
  96.200 9430702.5 37
  97.300 648515.5 3
  98.100 17524770.0 69
  99.100 683169.0 3
  100.000 633664.0 2
  101.400 618812.5 2
  102.400 14851.5 1
  105.800 410891.5 2
  106.900 49505.0 1
  108.100 128713.0 1
  109.300 792080.0 3
  110.100 277228.0 1
  111.300 22202992.5 87
  112.200 153465.5 1
  113.200 255396295.0 999
  115.100 54455.5 1
  117.000 613862.0 2
  120.400 24752.5 1
  120.900 89109.0 1
  122.300 94059.5 1
  123.100 168317.0 1
  124.200 1816833.5 7
  124.900 49505.0 1
  126.100 153465.5 1
  127.000 440594.5 2
  129.100 133663.5 1
  130.000 64356.5 1
  135.000 222772.5 1
  136.000 227723.0 1
  137.300 831684.0 3
  138.400 222772.5 1
  139.400 4297034.0 17
  141.200 179138793.0 701
  141.900 79208.0 1
  149.100 1138615.0 4
  158.100 24752.5 1
  163.500 29703.0 1
  170.100 34653.5 1
  174.100 64356.5 1
  181.100 34653.5 1
  185.200 287129.0 1
  192.200 128713.0 1
  193.900 19802.0 1
  198.300 29703.0 1
  198.900 24752.5 1
  205.300 44554.5 1
  209.500 9901.0 1
  211.300 79208.0 1
  212.200 183168.5 1
  218.600 59406.0 1
  220.500 24752.5 1
  224.200 89109.0 1
  226.200 297030.0 1
  230.300 727723.5 3
  231.100 89109.0 1
  233.600 14851.5 1
  235.100 29703.0 1
  236.300 79208.0 1
  238.400 49505.0 1
  239.300 732674.0 3
  242.200 178218.0 1
  244.500 801981.0 3
  246.200 94059.5 1
  247.600 94059.5 1
  248.500 4485153.0 18
  249.000 148515.0 1
  250.200 133663.5 1
  252.300 29703.0 1
  254.100 84158.5 1
  255.200 29703.0 1
  257.200 29703.0 1
  260.200 549505.5 2
  262.200 3212874.5 13
  264.100 217822.0 1
  264.600 79208.0 1
  266.200 79208.0 1
  267.300 519802.5 2
  268.300 79208.0 1
  269.100 19802.0 1
  270.200 123762.5 1
  271.600 44554.5 1
  272.300 29703.0 1
  273.100 34653.5 1
  274.500 445545.0 2
  275.600 1539605.5 6
  276.400 103960.5 1
  277.200 64356.5 1
  278.200 39604.0 1
  279.700 113861.5 1
  280.300 25688144.5 100
  282.300 99010.0 1
  283.300 74257.5 1
  288.400 267327.0 1
  289.400 19802.0 1
  290.300 301980.5 1
  291.200 74257.5 1
  294.200 99010.0 1
  300.300 14851.5 1
  302.000 14851.5 1
  303.800 34653.5 1
  304.600 24752.5 1
  305.200 143564.5 1
  308.400 6089115.0 24
  311.500 69307.0 1
  316.500 39604.0 1
  319.600 287129.0 1
  320.200 113861.5 1
  325.300 69307.0 1
  331.700 39604.0 1
  333.500 84158.5 1
  347.500 19802.0 1
  348.600 559406.5 2
  351.300 34653.5 1
  353.800 39604.0 1
  355.500 14851.5 1
  368.300 950496.0 4
  373.000 128713.0 1
  408.800 8212879.5 32
//