ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000267
RECORD_TITLE: 3-HEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 3-HEXANONE
CH$NAME: ETHYL PROPYL KETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂O
CH$EXACT_MASS: 100.08882
CH$SMILES: CCCC(=O)CC
CH$IUPAC: InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
CH$LINK: INCHIKEY PFCHFHIRKBAQGU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2021608

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-054o-9000000000-5f5fc7b9733f9b4cffbb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  15 3.3 33
  26 4.8 48
  27 39.2 392
  28 0.91 9
  29 67.6 676
  30 1.6 16
  31 1 10
  38 0.16 2
  39 12.3 123
  40 1.6 16
  41 26 260
  42 0.53 5
  43 99.99 999
  44 3.6 36
  53 1.5 15
  55 0.32 3
  56 2.7 27
  57 98.7 987
  58 3.9 39
  71 5.98 60
  72 6.1 61
  85 3.1 31
  86 4.5 45
  100 2.76 28
  101 2.7 27
//