ACCESSION: MSBNK-Keio_Univ-KO009263
RECORD_TITLE: Trifluoperazine; LC-ESI-IT; MS2; m/z: 408; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 408
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0901000000-06a3d20c96b187c19fad
PK$ANNOTATION: m/z struct. num formula mass
  113.1 1 1 C6H13N2 113.10787
  141.1 1 1 C8H17N2 141.13917
  280.1 1 1 C14H9F3NS 280.04078
  308.1 1 1 C16H13F3NS 308.07208
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  70.2 29.86 1
  113.1 14618.92 87
  114.2 26.89 1
  120.1 13.64 1
  123.1 28.31 1
  124.1 321.98 2
  135.1 45.40 1
  137.1 627.27 4
  138.1 55.15 1
  139.1 1936.70 11
  140.4 17.03 1
  141.1 168719.20 999
  142.1 418.82 2
  142.7 4.53 1
  144.3 5.58 1
  152.3 52.53 1
  153.1 97.55 1
  166.1 9.94 1
  174.1 29.28 1
  180.1 108.75 1
  184.9 15.03 1
  186.2 33.12 1
  191.0 52.74 1
  194.0 13.86 1
  204.1 42.42 1
  207.1 10.92 1
  209.1 56.73 1
  212.0 117.23 1
  213.1 27.03 1
  216.1 12.53 1
  218.1 123.13 1
  224.2 54.79 1
  226.0 557.75 3
  230.1 1119.15 7
  231.1 40.67 1
  235.0 14.08 1
  236.1 308.85 2
  237.3 57.79 1
  238.1 36.34 1
  239.0 60.32 1
  242.1 45.09 1
  244.1 237.31 1
  245.0 31.09 1
  246.2 42.09 1
  247.0 29.12 1
  248.1 545.23 3
  250.1 741.10 4
  252.1 22.03 1
  254.2 56.84 1
  255.0 75.56 1
  256.1 79.76 1
  257.2 62.17 1
  259.9 98.15 1
  262.1 1675.79 10
  263.1 30.42 1
  264.2 335.93 2
  265.1 147.57 1
  266.1 50.62 1
  267.1 27.70 1
  268.1 113.45 1
  269.3 4.83 1
  270.1 74.12 1
  272.1 34.15 1
  273.2 69.10 1
  274.1 218.07 1
  275.1 252.26 1
  276.0 536.16 3
  277.1 75.37 1
  278.1 362.45 2
  279.1 82.70 1
  280.1 5688.23 34
  281.1 10.47 1
  282.1 62.29 1
  286.2 18.19 1
  288.1 1319.09 8
  289.1 95.12 1
  290.0 207.51 1
  291.1 178.62 1
  292.0 8.94 1
  293.2 59.57 1
  294.1 99.07 1
  297.1 15.03 1
  299.2 7.97 1
  300.2 15.78 1
  303.1 8.72 1
  304.1 38.48 1
  305.2 870.11 5
  306.2 185.70 1
  306.9 28.28 1
  308.1 5683.67 34
  309.0 27.09 1
  309.9 31.03 1
  315.2 57.23 1
  316.1 199.07 1
  317.1 300.15 2
  319.1 504.43 3
  320.2 384.36 2
  323.5 37.78 1
  325.2 239.45 1
  326.9 7.64 1
  331.2 214.49 1
  332.2 28.86 1
  333.2 450.07 3
  339.2 17.42 1
  340.3 49.31 1
  346.4 27.31 1
  348.2 6037.43 36
  349.0 53.45 1
  350.2 144.57 1
  351.1 76.03 1
  353.1 21.06 1
  363.0 89.80 1
  366.2 105.29 1
  368.2 8833.46 52
  369.1 27.45 1
  373.1 135.80 1
  377.2 17.34 1
  387.2 5.97 1
  388.1 880.23 5
  389.2 37.17 1
  391.2 10.25 1
  391.9 49.20 1
  408.1 8392.85 50
  409.1 14.00 1
//