ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000268
RECORD_TITLE: 3-HEPTANONE; 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$NAME: 3-HEPTANONE
CH$NAME: ETHYL BUTYL KETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H14O
CH$EXACT_MASS: 114.10447
CH$SMILES: CCCCC(=O)CC
CH$IUPAC: InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h3-6H2,1-2H3
CH$LINK: INCHIKEY NGAZZOYFWWSOGK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2047438
AC$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: splash10-056r-9000000000-4e65dc079db33fe23a4b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  15 2.2 22
  26 3.6 36
  27 32 320
  28 1.21 12
  29 85.8 858
  30 1.9 19
  31 1.1 11
  39 1.17 12
  40 1.5 15
  41 40.5 405
  42 3.9 39
  43 2.04 20
  51 1.2 12
  53 1.9 19
  55 4.3 43
  56 0.36 4
  57 99.99 999
  58 4.9 49
  59 2.4 24
  71 3.5 35
  72 3.69 37
  86 54.3 543
  87 3.4 34
  114 2.4 24
  115 2.7 27
//
