MassBank Record: KO009263



 Trifluoperazine; LC-ESI-IT; MS2; m/z: 408; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009263
RECORD_TITLE: Trifluoperazine; LC-ESI-IT; MS2; m/z: 408; [M+H]+
DATE: 2011.05.10 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies AC$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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)