ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009742
RECORD_TITLE: SAFROLE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: SAFROLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀O₂
CH$EXACT_MASS: 162.06808
CH$SMILES: C=CCc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
CH$LINK: INCHIKEY ZMQAAUBTXCXRIC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021254

AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-03di-0900000000-cae3268c72651c72100c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65 1.5 15
  77 6.5 65
  78 6.8 68
  79 0.26 3
  91 2.7 27
  102 1.3 13
  103 11.2 112
  104 2.44 24
  105 5.1 51
  119 1.4 14
  131 20.7 207
  132 1.02 10
  133 2.2 22
  134 1.2 12
  135 15.6 156
  136 0.15 2
  161 15.8 158
  162 99.99 999
  163 12.1 121
  164 1.1 11
//