ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006996
RECORD_TITLE: GERANYL HEXANOATE; 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$NAME: GERANYL HEXANOATE
CH$NAME: 3,7-DIMETHYL-2,6-OCTADIEN-1-YL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₈O₂
CH$EXACT_MASS: 252.20893
CH$SMILES: CCCCCC(=O)OCC=C(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C16H28O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,12H,5-8,10-11,13H2,1-4H3/b15-12+
CH$LINK: INCHIKEY ARVSCQUZFFSNKF-NTCAYCPXSA-N
CH$LINK: COMPTOX DTXSID20881398

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$SPLASH: splash10-014l-9000000000-2a150d1afd565a86c8b9
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  27 12.69 127
  29 8.06 81
  39 16.32 163
  41 66.55 666
  42 4.25 43
  43 29.58 296
  51 2.63 26
  52 1.4 14
  53 11.97 120
  54 1.31 13
  55 9.67 97
  56 1.46 15
  57 1.27 13
  60 1.79 18
  65 3.29 33
  66 1.68 17
  67 16.55 166
  68 51.59 516
  69 99.99 999
  70 4.67 47
  71 15.96 160
  77 6.96 70
  78 1.56 16
  79 10.22 102
  80 21.62 216
  81 10.62 106
  82 3.08 31
  83 1.32 13
  84 1.27 13
  85 1.19 12
  91 6.77 68
  92 13.48 135
  93 68.08 681
  94 10.35 104
  95 3.68 37
  99 23.43 234
  100 1.49 15
  105 2.89 29
  107 5.64 56
  108 1.95 20
  109 1.41 14
  119 1.09 11
  121 21.19 212
  122 1.86 19
  123 3.77 38
  136 13.89 139
  137 2.18 22
  138 1.27 13
  154 1.26 13
//