ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002064
RECORD_TITLE: 4-HYDROXY4-METHYLCYCLOHEXA-2,5-DIEN-1-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ENDO K, PHARMACEUTICAL INST., TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 4-HYDROXY4-METHYLCYCLOHEXA-2,5-DIEN-1-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H8O2
CH$EXACT_MASS: 124.05243
CH$SMILES: O=C(C=1)C=CC(C)(O)C1
CH$IUPAC: InChI=1S/C7H8O2/c1-7(9)4-2-6(8)3-5-7/h2-5,9H,1H3
CH$LINK: INCHIKEY MUBYTRYBVWQAKF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50177993
AC$INSTRUMENT: HITACHI M-52
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0a4j-9400000000-31e0fc73612ad7c43b98
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  15 2 20
  18 4 40
  19 0.5 5
  26 0.3 3
  27 12.1 121
  28 2 20
  29 2.5 25
  31 0.05 1
  33 0.5 5
  34 0.5 5
  35 1 10
  36 0.05 1
  39 8.1 81
  40 4 40
  41 6.1 61
  42 0.25 3
  43 20.2 202
  44 2 20
  45 1 10
  47 0.05 1
  48 0.5 5
  49 0.5 5
  50 3 30
  51 0.96 10
  52 10.1 101
  53 30.3 303
  54 6.1 61
  55 1.62 16
  56 1 10
  57 1 10
  63 2 20
  64 0.05 1
  65 1.5 15
  66 3.5 35
  67 6.6 66
  68 0.3 3
  69 5.6 56
  70 4.6 46
  71 1 10
  77 1.41 14
  78 8.1 81
  79 7.6 76
  80 1.5 15
  81 5.81 58
  82 10.6 106
  83 1 10
  84 0.5 5
  85 0.1 1
  94 1.5 15
  95 18.2 182
  96 54.6 546
  97 0.46 5
  98 1 10
  107 3.5 35
  108 2 20
  109 99.99 999
  110 9.6 96
  111 1 10
  117 0.5 5
  124 2.83 28
  125 2.5 25
//
