ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007683
RECORD_TITLE: 2,5-HEXANEDIONE; 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$NAME: 2,5-HEXANEDIONE
CH$NAME: ACETONYLACETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₀O₂
CH$EXACT_MASS: 114.06808
CH$SMILES: CC(=O)CCC(C)=O
CH$IUPAC: InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
CH$LINK: CAS 110-13-4
CH$LINK: INCHIKEY OJVAMHKKJGICOG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8030138

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$SPLASH: splash10-0006-9000000000-631a26f9a956a81b3098
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  15 6.67 67
  27 4.67 47
  28 2.5 25
  29 1.75 18
  39 4.17 42
  40 2.33 23
  41 3.58 36
  42 3.33 33
  43 99.99 999
  44 3.5 35
  53 4.25 43
  55 2.17 22
  57 6.58 66
  67 3.83 38
  68 1.25 13
  71 12.42 124
  72 2.67 27
  81 3.08 31
  95 1.67 17
  96 5.83 58
  97 1.33 13
  99 20.75 208
  100 1.25 13
  114 2.42 24
//