ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007037
RECORD_TITLE: 3-OCTANONE; 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$NAME: 3-OCTANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O
CH$EXACT_MASS: 128.12012
CH$SMILES: CCCCCC(=O)CC
CH$IUPAC: InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
CH$LINK: COMPTOX DTXSID3041954
CH$LINK: INCHIKEY RHLVCLIPMVJYKS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:246728

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$SPLASH: splash10-05bf-9000000000-c5ad6888f5d8235bbcbd
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  15 1.57 16
  26 2.91 29
  27 38.42 384
  28 3.12 31
  29 75.01 750
  30 1.38 14
  39 15 150
  40 1.26 13
  41 26.06 261
  42 11.8 118
  43 99.99 999
  44 2.9 29
  53 2.4 24
  54 1.05 11
  55 11.74 117
  56 2.9 29
  57 91.65 917
  58 2.54 25
  71 43.56 436
  72 55.55 556
  73 7 70
  85 8.15 82
  86 2.03 20
  99 41.48 415
  100 2.49 25
  128 8.03 80
//