ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002300
RECORD_TITLE: 3-METHYL-5-KETOHEXANAL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA

CH$NAME: 3-METHYL-5-KETOHEXANAL
CH$NAME: 3-METHYL-5-OXOHEXANAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₁₂O₂
CH$EXACT_MASS: 128.08373
CH$SMILES: O=CCC(C)CC(C)=O
CH$IUPAC: InChI=1S/C7H12O2/c1-6(3-4-8)5-7(2)9/h4,6H,3,5H2,1-2H3
CH$LINK: INCHIKEY YSJGFZKUCZEJSW-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-D-3000
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 18 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0673-9100000000-14a9d73f65a5acbe233a
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  31 1.05 11
  32 9.08 91
  40 2.18 22
  41 5.15 52
  43 94.74 947
  44 4.29 43
  55 2.3 23
  57 8.81 88
  58 88.85 889
  59 10.4 104
  67 8.66 87
  68 99.99 999
  69 21.99 220
  70 11.03 110
  71 31.07 311
  72 11.25 113
  82 1.9 19
  84 3.69 37
  85 43.69 437
  86 20.93 209
  87 1.05 11
  95 16.8 168
  96 1.26 13
  99 1.27 13
  100 39.03 390
  101 3.35 34
  109 3.72 37
  110 45.29 453
  111 6.01 60
  113 6.98 70
  128 1.59 16
  129 4.73 47
//