ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000262
RECORD_TITLE: 2-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$NAME: 2-HEPTANONE
CH$NAME: METHYL AMYL KETONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₄O
CH$EXACT_MASS: 114.10447
CH$SMILES: CCCCCC(C)=O
CH$IUPAC: InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h3-6H2,1-2H3
CH$LINK: INCHIKEY CATSNJVOTSVZJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5021916

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$SPLASH: splash10-052f-9000000000-91b562632b96c4162a98
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  15 7.1 71
  26 1.4 14
  27 15.4 154
  28 0.31 3
  29 15 150
  39 10.2 102
  40 1.6 16
  41 1.68 17
  42 4.1 41
  43 99.99 999
  44 2.7 27
  45 0.4 4
  53 1.5 15
  55 5.5 55
  56 1.6 16
  57 0.57 6
  58 78.2 782
  59 13.3 133
  69 1.2 12
  71 1.39 14
  72 4.5 45
  85 4.4 44
  99 3.5 35
  114 0.98 10
  115 1.3 13
//