MassBank Record: KO009263

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Trifluoperazine; LC-ESI-IT; MS2; m/z: 408; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO009263
RECORD_TITLE: Trifluoperazine; LC-ESI-IT; MS2; m/z: 408; [M+H]+
DATE: 2011.05.10 (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 308.1 1 1 C16H13F3NS 308.07208 280.1 1 1 C14H9F3NS 280.04078 141.1 1 1 C8H17N2 141.13917 113.1 1 1 C6H13N2 113.10787 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 //