ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008470
RECORD_TITLE: (E)-3,7-DIMETHYL-2,6-OCTADIENYL HEPTANOATE; 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$NAME: (E)-3,7-DIMETHYL-2,6-OCTADIENYL HEPTANOATE
CH$NAME: GERANYL HEPTANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₃₀O₂
CH$EXACT_MASS: 266.22458
CH$SMILES: CCCCCCC(=O)OCC([H])=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C17H30O2/c1-5-6-7-8-12-17(18)19-14-13-16(4)11-9-10-15(2)3/h10,13H,5-9,11-12,14H2,1-4H3/b16-13+
CH$LINK: INCHIKEY NSMHPPLPBQPIQJ-DTQAZKPQSA-N
CH$LINK: COMPTOX DTXSID00888360

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$SPLASH: splash10-014l-9100000000-4ed7291b21466f25084d
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  27 12.35 124
  29 12.01 120
  39 12.37 124
  41 64.03 640
  42 5.42 54
  43 40.31 403
  45 1.86 19
  51 1.83 18
  52 1.19 12
  53 11.22 112
  54 1.21 12
  55 12.63 126
  56 1.89 19
  57 5.36 54
  60 11.1 111
  61 1.18 12
  65 2.4 24
  66 1.42 14
  67 14.16 142
  68 56.49 565
  69 99.99 999
  70 7.13 71
  71 1.54 15
  73 5.27 53
  77 5.79 58
  78 1.05 11
  79 7.79 78
  80 22.4 224
  81 10.62 106
  82 1.37 14
  83 1.62 16
  84 1.78 18
  85 10.07 101
  87 1.81 18
  91 6.37 64
  92 12.96 130
  93 60.41 604
  94 9.53 95
  95 3.85 39
  105 1.97 20
  107 7.55 76
  108 2.44 24
  113 22.16 222
  114 1.24 12
  121 24.17 242
  122 1.88 19
  123 2.68 27
  136 17.39 174
  137 2.45 25
  154 1.6 16
  197 1.01 10
//