MassBank Record: KO004234



 Trifluoperazine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO004234
RECORD_TITLE: Trifluoperazine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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 //

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