ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002068
RECORD_TITLE: 3,4-DIHYDROXYPHENYLETHAN-1,2-DIOL; 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$NAME: 3,4-DIHYDROXYPHENYLETHAN-1,2-DIOL
CH$NAME: 4-(1,2-DIHYDROXYETHYL)PYROCATECHOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₀O₄
CH$EXACT_MASS: 170.05791
CH$SMILES: OCC(O)c(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2
CH$LINK: INCHIKEY MTVWFVDWRVYDOR-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20865451

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$SPLASH: splash10-00y3-8900000000-0cb05419b964f5d6016b
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  17 3.7 37
  18 18.3 183
  27 5.5 55
  28 0.24 2
  29 4.3 43
  31 4.3 43
  39 9.8 98
  40 0.18 2
  41 4.9 49
  42 1.2 12
  43 6.7 67
  50 0.12 1
  51 18.3 183
  52 3.7 37
  53 5.5 55
  54 0.24 2
  55 9.8 98
  56 1.2 12
  57 3.1 31
  58 0.12 1
  59 2.4 24
  60 1.2 12
  63 2.4 24
  64 0.18 2
  65 49.4 494
  66 6.7 67
  67 4.3 43
  68 0.18 2
  69 1.8 18
  71 2.4 24
  73 1.2 12
  76 2.4 24
  77 26.2 262
  78 0.67 7
  79 3.1 31
  81 4.9 49
  82 4.9 49
  83 0.31 3
  93 60.4 604
  94 8.5 85
  95 4.9 49
  96 0.18 2
  97 1.8 18
  105 7.3 73
  106 1.8 18
  107 0.24 2
  109 3.7 37
  110 4.9 49
  111 17.7 177
  112 0.18 2
  121 1.8 18
  122 2.4 24
  123 99.99 999
  124 0.92 9
  125 1.8 18
  135 6.7 67
  136 6.7 67
  137 0.55 6
  138 98.2 982
  139 6.7 67
  140 1.8 18
  149 0.18 2
  152 29.3 293
  153 5.5 55
  154 1.8 18
  170 1.77 18
  171 1.8 18
//