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MassBank Record: JP011766

1,1,1-TRIFLUOROACETONE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JP011766
RECORD_TITLE: 1,1,1-TRIFLUOROACETONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 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
//

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