ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007548
RECORD_TITLE: CITRONELLYL ACETATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKEUCHI T, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CITRONELLYL ACETATE
CH$NAME: ACETIC ACID 3,7-DIMETHYL-6-OCTEN-1-OL ESTER
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: CAS 150-84-5
CH$LINK: INCHIKEY JOZKFWLRHCDGJA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5051739

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-05o1-9200000000-6c549e192c218d0f0609
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41 24.52 245
  43 50.81 508
  55 50.13 501
  56 15.32 153
  68 54.72 547
  69 99.99 999
  81 89.31 893
  82 79.86 799
  95 89.11 891
  96 21.98 220
  109 34.66 347
  110 8.1 81
  123 56.82 568
  124 4.96 50
  138 29.78 298
  139 3.59 36
//