MassBank Record: JP011766

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1,1,1-TRIFLUOROACETONE; EI-B; MS
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: JP011766
RECORD_TITLE: 1,1,1-TRIFLUOROACETONE; 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$NAME: 1,1,1-TRIFLUOROACETONE CH$COMPOUND_CLASS: N/A CH$FORMULA: C3H3F3O CH$EXACT_MASS: 112.01360 CH$SMILES: CC(=O)C(F)(F)F CH$IUPAC: InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3 CH$LINK: INCHIKEY FHUDAMLDXFJHJE-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID9059963
AC$INSTRUMENT: HITACHI M-80A AC$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$SPLASH: splash10-00kf-9000000000-11dbb8873168018b095f PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 14 6.17 62 15 57.35 574 26 1.75 18 27 1.17 12 29 2.48 25 31 6.83 68 33 1.84 18 41 2.85 29 42 12.03 120 43 99.99 999 44 3.24 32 50 6.58 66 51 1.23 12 59 1.11 11 69 32.48 325 75 1.08 11 78 1.42 14 97 1.22 12 //