ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008698
RECORD_TITLE: CITRONELLAL; 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$NAME: CITRONELLAL
CH$NAME: 3,7-DIMETHYL-6-OCTENAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₈O
CH$EXACT_MASS: 154.13577
CH$SMILES: O=CCC(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3
CH$LINK: INCHIKEY NEHNMFOYXAPHSD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3041790

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$SPLASH: splash10-066u-9100000000-95b49c5f5088a3eddc72
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  15 1.54 15
  27 19.77 198
  29 17.43 174
  39 24.59 246
  40 3.54 35
  41 99.99 999
  42 9.82 98
  43 15.75 158
  44 2.03 20
  51 2.48 25
  52 1.13 11
  53 12.93 129
  54 2.78 28
  55 40.87 409
  56 25.99 260
  57 8.88 89
  59 1.76 18
  65 2.17 22
  66 1.05 11
  67 20.09 201
  68 10.4 104
  69 83.62 836
  70 12.99 130
  71 11.15 112
  72 2.06 21
  77 2.21 22
  79 3.56 36
  80 1.82 18
  81 10.42 104
  82 4.34 43
  83 11.54 115
  84 12.6 126
  85 2.61 26
  91 1.21 12
  93 5.08 51
  94 1.64 16
  95 42.55 426
  96 4.57 46
  97 8.77 88
  98 6.04 60
  107 1.57 16
  109 12.6 126
  110 14.31 143
  111 16.16 162
  112 6.12 61
  121 20.43 204
  122 1.52 15
  123 2.06 21
  136 5.2 52
  139 4.89 49
  154 8.86 89
//