ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007551
RECORD_TITLE: CITRONELLYL ISOVALERATE; 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$NAME: CITRONELLYL ISOVALERATE
CH$NAME: ISOVALERIC ACID 3,7-DIMETHYL-6-OCTEN-1-OLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₈O₂
CH$EXACT_MASS: 240.20893
CH$SMILES: CC(C)=CCCC(C)CCOC(=O)CC(C)C
CH$IUPAC: InChI=1S/C15H28O2/c1-12(2)7-6-8-14(5)9-10-17-15(16)11-13(3)4/h7,13-14H,6,8-11H2,1-5H3
CH$LINK: INCHIKEY WZTNQQJXPYEGAF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID60867757

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$SPLASH: splash10-05o1-9300000000-a81be8d6a7ab8d4b3734
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41 12.95 130
  43 7.69 77
  55 21.4 214
  57 59.54 595
  67 36.63 366
  69 74.64 746
  81 98.35 984
  82 83.99 840
  95 99.99 999
  96 29.7 297
  109 42.5 425
  110 10.53 105
  123 85.17 852
  124 10.22 102
  138 43.88 439
  139 6.89 69
//