ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP001689
RECORD_TITLE: ACETYL ACETONE; 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$NAME: ACETYL ACETONE
CH$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$INSTRUMENT: HITACHI RMU-7M
AC$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$SPLASH: splash10-0006-9000000000-43699b9ce7635de34706
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  14 1.43 14
  15 8.33 83
  26 1.21 12
  27 4.03 40
  28 2.15 22
  29 3.59 36
  31 2.21 22
  39 3.42 34
  41 4.03 40
  42 4.8 48
  43 99.99 999
  44 2.37 24
  55 1.1 11
  58 4.3 43
  72 4.75 48
  85 24.67 247
  86 1.21 12
  100 14.68 147
  101 1.38 14
//