ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006482
RECORD_TITLE: CITRONELLYL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CITRONELLYL ACETATE
CH$NAME: 3,7-DIMETHYL-6-OCTENYL ACETATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₂O₂
CH$EXACT_MASS: 198.16198
CH$SMILES: CC(C)=CCCC(C)CCOC(C)=O
CH$IUPAC: InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
CH$LINK: INCHIKEY JOZKFWLRHCDGJA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5051739

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$SPLASH: splash10-00l6-9100000000-045f190926c18eb95193
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  15 4.37 44
  27 10.6 106
  28 2.11 21
  29 9.84 98
  31 1.24 12
  39 12.98 130
  40 3.36 34
  41 80.76 808
  42 9.12 91
  43 99.99 999
  44 2.63 26
  45 1.08 11
  51 1.61 16
  52 1.14 11
  53 10.35 104
  54 4.33 43
  55 46.01 460
  56 10.16 102
  57 6.86 69
  61 4.29 43
  65 1.96 20
  66 1.4 14
  67 46.29 463
  68 34.94 349
  69 83.14 831
  70 8.91 89
  71 2.65 27
  73 1.94 19
  77 1.83 18
  79 3.06 31
  80 4.14 41
  81 72.46 725
  82 56.56 566
  83 9.84 98
  91 1.21 12
  93 1.4 14
  94 3.5 35
  95 64 640
  96 12.1 121
  97 1.56 16
  109 25.09 251
  110 6.16 62
  111 1.13 11
  123 47.52 475
  124 4.53 45
  137 1.29 13
  138 30.42 304
  139 2.94 29
//