ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008476
RECORD_TITLE: (Z)-3,7-DIMETHYL-2,6-OCTADIENYL 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$NAME: (Z)-3,7-DIMETHYL-2,6-OCTADIENYL HEXANOATE
CH$NAME: NERYL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₈O₂
CH$EXACT_MASS: 252.20893
CH$SMILES: CCCCCC(=O)OCC([H])=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-QINSGFPZSA-N
CH$LINK: COMPTOX DTXSID10887329

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$SPLASH: splash10-00kf-9100000000-14dc62fff3ebd1344615
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  27 13.9 139
  29 12.93 129
  39 13.69 137
  40 2.23 22
  41 66.66 667
  42 6.67 67
  43 37.31 373
  45 1.92 19
  51 1.71 17
  52 1.22 12
  53 13.31 133
  54 1.43 14
  55 11.86 119
  56 1.99 20
  57 1.66 17
  60 10.37 104
  65 2.28 23
  66 1.57 16
  67 16.97 170
  68 60.37 604
  69 99.99 999
  70 6.25 63
  71 17.18 172
  73 5.43 54
  77 6.21 62
  78 1.11 11
  79 7.91 79
  80 31.85 319
  81 15.34 153
  82 1.66 17
  83 1.18 12
  84 2.15 22
  85 1 10
  87 1.24 12
  91 6.55 66
  92 16.11 161
  93 75.46 755
  94 12.15 122
  95 4.39 44
  99 25.97 260
  100 1.27 13
  105 2.12 21
  107 8.73 87
  108 2.36 24
  121 28.79 288
  122 2.16 22
  123 2.21 22
  136 19.52 195
  137 4.16 42
  154 2.01 20
//