ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007038
RECORD_TITLE: 5-METHYL-3-HEPTANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: 5-METHYL-3-HEPTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O
CH$EXACT_MASS: 128.12012
CH$SMILES: CCC(C)CC(=O)CC
CH$IUPAC: InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
CH$LINK: COMPTOX DTXSID9047047
CH$LINK: INCHIKEY PSBKJPTZCVYXSD-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:7822

AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-05i3-9000000000-dc6ec3b7c79e063d449c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  15 1.77 18
  26 2.79 28
  27 40.38 404
  28 3.88 39
  29 83.71 837
  30 1.64 16
  39 19.87 199
  40 1.26 13
  41 35.8 358
  42 12.25 123
  43 90.71 907
  44 2.62 26
  51 1.22 12
  53 3.08 31
  54 1.19 12
  55 11.29 113
  56 4.88 49
  57 99.99 999
  58 2.9 29
  69 1.97 20
  71 72.64 726
  72 59.88 599
  73 15.75 158
  99 46.99 470
  100 2.59 26
  128 13.55 136
  129 1.29 13
//