ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009452
RECORD_TITLE: TRIDEUTEROMETHYLISOEUGENOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: EGUCHI S, FAC. OF SCIENCE, HIROSHIMA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: TRIDEUTEROMETHYLISOEUGENOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄O₂
CH$EXACT_MASS: 178.09938
CH$SMILES: CC=Cc(c1)cc(OC)c(OC([2H])([2H])[2H])c1
CH$IUPAC: InChI=1S/C11H14O2/c1-4-5-9-6-7-10(12-2)11(8-9)13-3/h4-8H,1-3H3/b5-4+/i2D3
CH$LINK: INCHIKEY NNWHUJCUHAELCL-GZQATRPDSA-N

AC$INSTRUMENT: HITACHI RMS-4
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 80 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-001l-6900000000-afd9ee353296b734b524
PK$NUM_PEAK: 114
PK$PEAK: m/z int. rel.int.
  40 3.5 35
  41 21.5 215
  42 2.5 25
  43 9.5 95
  44 1.5 15
  45 2.5 25
  46 9.5 95
  47 1.5 15
  48 2.5 25
  49 1.5 15
  50 7 70
  51 17 170
  52 6.5 65
  53 10.5 105
  54 3 30
  55 11 110
  56 1.5 15
  57 3.5 35
  58 1 10
  59 1.5 15
  60 1 10
  61 1 10
  62 4.5 45
  63 13.5 135
  64 4.5 45
  65 17 170
  66 7 70
  67 7.5 75
  68 1 10
  69 7.5 75
  71 2 20
  74 3 30
  75 3 30
  76 3 30
  77 26.5 265
  78 10 100
  79 26 260
  80 6 60
  81 8 80
  82 5.5 55
  83 8.5 85
  84 1.5 15
  85 6.5 65
  86 1.5 15
  87 1.5 15
  88 1 10
  89 7 70
  90 5.5 55
  91 55.5 555
  92 15 150
  93 11 110
  94 3.5 35
  95 8.5 85
  96 3 30
  97 1.5 15
  98 1 10
  101 1 10
  102 4 40
  103 38 380
  104 9 90
  105 18 180
  106 6 60
  107 46.5 465
  108 7 70
  109 8.5 85
  110 4 40
  111 4 40
  115 11 110
  116 8.5 85
  117 9.5 95
  118 5 50
  119 9 90
  120 7.5 75
  121 5.5 55
  122 2 20
  123 3 30
  124 1.5 15
  125 1 10
  131 8 80
  132 3 30
  133 7 70
  134 2.5 25
  135 15.5 155
  136 13.5 135
  137 3.5 35
  138 5.5 55
  139 1 10
  145 1.5 15
  146 2.5 25
  147 7.5 75
  148 4.5 45
  149 8 80
  150 7 70
  151 2 20
  152 1.5 15
  153 2.5 25
  154 2.5 25
  159 1.5 15
  160 1 10
  161 3.5 35
  162 2.5 25
  163 6.5 65
  164 10.5 105
  165 4 40
  166 7 70
  167 2 20
  168 1.5 15
  169 1.5 15
  178 10.5 105
  179 11 110
  180 43 430
  181 99.99 999
  182 11.5 115
  183 1.5 15
//