ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006915
RECORD_TITLE: CITRONELLYL PROPIONATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: CITRONELLYL PROPIONATE
CH$NAME: 3,7-DIMETHYL-6-OCTENYL PROPIONATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₄O₂
CH$EXACT_MASS: 212.17763
CH$SMILES: CCC(=O)OCCC(C)CCC=C(C)C
CH$IUPAC: InChI=1S/C13H24O2/c1-5-13(14)15-10-9-12(4)8-6-7-11(2)3/h7,12H,5-6,8-10H2,1-4H3
CH$LINK: INCHIKEY POPNTVRHTZDEBW-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8047187

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$SPLASH: splash10-05o1-9100000000-717a571be4855f62445f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  26 1.31 13
  27 17.08 171
  28 3.46 35
  29 54.95 550
  30 1.51 15
  31 1.86 19
  39 12.87 129
  40 2.77 28
  41 85.19 852
  42 9.14 91
  43 13.43 134
  51 1.22 12
  53 11.67 117
  54 4.13 41
  55 49.89 499
  56 14.28 143
  57 90.17 902
  58 3.07 31
  59 1.05 11
  65 1.61 16
  66 1.49 15
  67 51.62 516
  68 41.92 419
  69 99.99 999
  70 12.41 124
  71 2.53 25
  75 6.6 66
  77 1.97 20
  79 3.64 36
  80 6.18 62
  81 99.71 997
  82 80.34 803
  83 18.78 188
  84 1.37 14
  93 1.75 18
  94 4.95 50
  95 91.32 913
  96 20.61 206
  97 2.6 26
  99 1.43 14
  109 33.72 337
  110 7.81 78
  111 1.88 19
  123 71.19 712
  124 5.66 57
  137 2.97 30
  138 48.69 487
  139 4.38 44
//