ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009773
RECORD_TITLE: 3-ACETYL-2,6-DIMETHYL-2,5-HEPTADIENE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KURARAY CO., LTD.
LICENSE: CC BY-NC-SA

CH$NAME: 3-ACETYL-2,6-DIMETHYL-2,5-HEPTADIENE
CH$NAME: 6-METHYL-3-(1-METHYLETHYLIDENE)HEPT-5-EN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₈O
CH$EXACT_MASS: 166.13577
CH$SMILES: CC(C)=CCC(=C(C)C)C(C)=O
CH$IUPAC: InChI=1S/C11H18O/c1-8(2)6-7-11(9(3)4)10(5)12/h6H,7H2,1-5H3
CH$LINK: INCHIKEY XUOWQIBGRJIEDN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20531563

AC$INSTRUMENT: JEOL JMS-D-300
AC$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$SPLASH: splash10-0fxx-9700000000-68bf15199d967936c94d
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  26 9.1 91
  27 6.8 68
  28 1 10
  39 1.39 14
  40 2.8 28
  41 38.9 389
  42 2.5 25
  43 99.99 999
  45 4.6 46
  51 4 40
  53 11.3 113
  55 1.42 14
  56 3 30
  57 5.3 53
  65 5.8 58
  66 0.23 2
  67 24.4 244
  68 3.4 34
  69 24.3 243
  77 0.84 8
  79 10.9 109
  81 49.8 498
  82 4.5 45
  83 1.3 13
  91 12.2 122
  93 9.6 96
  94 1.8 18
  95 2.07 21
  96 2.1 21
  105 5.9 59
  107 8.6 86
  108 0.45 5
  109 25.6 256
  110 2.8 28
  111 6 60
  121 0.32 3
  123 77.3 773
  124 7.6 76
  133 7.1 71
  136 0.32 3
  137 2.7 27
  147 2.7 27
  151 94.2 942
  152 1.1 11
  166 55.4 554
  167 8 80
//