ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009743
RECORD_TITLE: ISOSAFROLE; 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$NAME: ISOSAFROLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀O₂
CH$EXACT_MASS: 162.06808
CH$SMILES: CC=Cc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2-6H,7H2,1H3/b3-2+
CH$LINK: INCHIKEY VHVOLFRBFDOUSH-NSCUHMNNSA-N

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$SPLASH: splash10-03di-0900000000-6f5ad96eb3b5dff176f2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65 1 10
  77 5.3 53
  78 7 70
  79 0.19 2
  91 3.9 39
  93 1 10
  102 1.1 11
  103 1.35 14
  104 21 210
  105 4.4 44
  107 1 10
  119 0.18 2
  131 19.1 191
  132 8.1 81
  133 1.8 18
  135 0.93 9
  149 1.1 11
  150 1.1 11
  159 1 10
  161 1.75 18
  162 99.99 999
  163 11.7 117
  164 1.7 17
//