ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP007546
RECORD_TITLE: CITRONELLAL; 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$NAME: CITRONELLAL
CH$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: CAS 106-23-0
CH$LINK: INCHIKEY NEHNMFOYXAPHSD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3041790

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$SPLASH: splash10-066v-9200000000-145d8f7001c4ce77fa8c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41 52.04 520
  43 22.08 221
  55 43.98 440
  56 39.78 398
  69 99.99 999
  70 18.19 182
  83 15.64 156
  84 19.57 196
  95 50.72 507
  98 11.7 117
  110 20.22 202
  111 19.07 191
  121 22.65 227
  123 3.51 35
  136 7.98 80
  139 7.01 70
  154 10.31 103
  155 1.13 11
//