ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009778
RECORD_TITLE: 3,7-DIMETHYL-2E,6-OCTADIENOIC ACID; 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$NAME: 3,7-DIMETHYL-2E,6-OCTADIENOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆O₂
CH$EXACT_MASS: 168.11503
CH$SMILES: CC(C)=CCCC(C)=CC(O)=O
CH$IUPAC: InChI=1S/C10H16O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,7H,4,6H2,1-3H3,(H,11,12)/b9-7+
CH$LINK: INCHIKEY ZHYZQXUYZJNEHD-VQHVLOKHSA-N
CH$LINK: COMPTOX DTXSID10109997

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$SPLASH: splash10-014i-9200000000-2b329e291d2596f55878
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  27 5.2 52
  28 2.8 28
  29 3.1 31
  39 0.85 9
  40 1.9 19
  41 48.4 484
  42 3 30
  43 0.42 4
  45 1.6 16
  51 2 20
  53 5.7 57
  54 0.15 2
  55 3 30
  65 1.8 18
  67 6.6 66
  68 0.35 4
  69 99.99 999
  70 5.7 57
  77 2.5 25
  79 0.3 3
  81 3.5 35
  82 4.9 49
  83 1.6 16
  85 0.15 2
  91 3 30
  93 3.5 35
  100 16.1 161
  107 0.39 4
  108 3.9 39
  109 8.2 82
  111 1.7 17
  122 0.25 3
  123 10.5 105
  124 2.7 27
  125 6.9 69
  153 0.1 1
  168 6.6 66
//