ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006997
RECORD_TITLE: CITRONELLYL 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$NAME: CITRONELLYL HEXANOATE
CH$NAME: 3,7-DIMETHYL-6-OCTEN-1-YL HEXANOATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₃₀O₂
CH$EXACT_MASS: 254.22458
CH$SMILES: CCCCCC(=O)OCCC(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C16H30O2/c1-5-6-7-11-16(17)18-13-12-15(4)10-8-9-14(2)3/h9,15H,5-8,10-13H2,1-4H3
CH$LINK: INCHIKEY KNYRCCKTQMBSFP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10864291

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$SPLASH: splash10-00lu-9100000000-5269369ec1134da096ec
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  27 14.41 144
  29 21.48 215
  31 1.01 10
  39 12.01 120
  41 87.13 871
  42 13.43 134
  43 55.91 559
  44 1.04 10
  45 1.28 13
  53 10.03 100
  54 3.18 32
  55 46.44 464
  56 11.75 118
  57 15.54 155
  60 3 30
  65 1.36 14
  66 1.08 11
  67 41.29 413
  68 31.38 314
  69 94.95 950
  70 11.95 120
  71 22.93 229
  72 1.24 12
  73 1.82 18
  77 1.46 15
  79 2.75 28
  80 9.06 91
  81 99.99 999
  82 75.88 759
  83 20.14 201
  84 1.33 13
  87 1.08 11
  93 1.41 14
  94 6.57 66
  95 84.19 842
  96 21.14 211
  97 3.37 34
  99 28.42 284
  100 1.54 15
  109 31.27 313
  110 8.95 90
  111 1.47 15
  117 3.09 31
  121 1.14 11
  123 73.65 737
  124 7.74 77
  137 2.58 26
  138 39.17 392
  139 4.73 47
//