MassBank Record: JP005405

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1,1,1-TRIFLUOROACETYLACETONE; EI-B; MS
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: JP005405
RECORD_TITLE: 1,1,1-TRIFLUOROACETYLACETONE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: 1,1,1-TRIFLUOROACETYLACETONE CH$NAME: 1,1,1-TRIFLUORO-2,4-PENTADIONE CH$COMPOUND_CLASS: N/A CH$FORMULA: C5H5F3O2 CH$EXACT_MASS: 154.02416 CH$SMILES: CC(=O)CC(=O)C(F)(F)F CH$IUPAC: InChI=1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3 CH$LINK: INCHIKEY SHXHPUAKLCCLDV-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID3059896
AC$INSTRUMENT: HITACHI RMU-7M AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00ko-9000000000-f8bf974377af1253f3e3 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 15 8.47 85 26 1.93 19 27 7.16 72 29 7.27 73 31 6.7 67 38 2.39 24 39 8.35 84 40 1.59 16 41 7.73 77 42 8.07 81 43 99.99 999 44 4.55 46 45 5.97 60 50 2.16 22 51 3.47 35 53 1.7 17 55 3.86 39 69 50.06 501 70 1.65 17 77 1.48 15 85 57.27 573 86 2.78 28 89 1.82 18 91 2.22 22 94 4.43 44 97 1.25 13 107 3.58 36 119 5.63 56 127 1 10 139 8.64 86 154 11.08 111 155 1.82 18 //