ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003510
RECORD_TITLE: 1,3-BENZODIOXOLE; 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$NAME: 1,3-BENZODIOXOLE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₆O₂
CH$EXACT_MASS: 122.03678
CH$SMILES: c(c2)cc(O1)c(c2)OC1
CH$IUPAC: InChI=1S/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H2
CH$LINK: INCHIKEY FTNJQNQLEGKTGD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9051951

AC$INSTRUMENT: HITACHI M-68
AC$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$SPLASH: splash10-00di-7900000000-0f0a5bb2c39c754f0997
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  14 3.1 31
  18 12.6 126
  26 4 40
  27 1.7 17
  28 13.6 136
  30 1.4 14
  39 9.1 91
  40 3.2 32
  41 1.9 19
  43 0.16 2
  49 1.6 16
  50 5.7 57
  51 5.2 52
  52 0.41 4
  54 2 20
  57 1.3 13
  61 6.8 68
  62 0.91 9
  63 36 360
  64 21.3 213
  65 11.7 117
  66 1.07 11
  77 1.9 19
  79 2.5 25
  92 2.3 23
  93 0.13 1
  121 99.99 999
  122 68 680
  123 6.1 61
//