ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009329
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 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-03di-4900000000-9e3ac55ccc5003e4dc01
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  27 4.2 42
  28 1.8 18
  29 1 10
  38 0.26 3
  39 10.7 107
  41 2 20
  50 6.9 69
  51 1.52 15
  52 4.8 48
  53 2.1 21
  55 1.1 11
  62 0.34 3
  63 8.9 89
  64 1.2 12
  65 3.9 39
  66 0.1 1
  74 2.1 21
  75 2.7 27
  76 4 40
  77 1.93 19
  78 13.2 132
  79 3.7 37
  80 1.2 12
  81 0.47 5
  89 2.1 21
  91 5.9 59
  102 4.3 43
  103 2.46 25
  104 30.5 305
  105 5.9 59
  119 1.4 14
  131 2.67 27
  132 9.6 96
  133 1.6 16
  135 12.2 122
  161 2.41 24
  162 99.99 999
  163 10.1 101
  164 1.4 14
//