ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000328
RECORD_TITLE: ACETYLACETONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: ACETYLACETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₅H₈O₂
CH$EXACT_MASS: 100.05243
CH$SMILES: CC(=O)CC(C)=O
CH$IUPAC: InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3
CH$LINK: INCHIKEY YRKCREAYFQTBPV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4021979

AC$INSTRUMENT: HITACHI RMU-6D
AC$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$SPLASH: splash10-00kf-9100000000-46d8c1174b4626f67753
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  15 6.6 66
  17 14 140
  18 62 620
  26 0.1 1
  27 5 50
  28 4.7 47
  29 2.7 27
  31 0.02 0
  38 0.7 7
  39 4 40
  41 4 40
  42 0.05 1
  43 99.99 999
  44 1 10
  45 7 70
  56 0.01 0
  58 2 20
  72 3 30
  85 41 410
  86 0.01 0
  100 30 300
  101 1 10
//