ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005539
RECORD_TITLE: 3,5-DIPHENYL-2,4,7-OCTANETRIONE (1,1,1-D3); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: 3,5-DIPHENYL-2,4,7-OCTANETRIONE (1,1,1-D3)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H20O3
CH$EXACT_MASS: 308.14124
CH$SMILES: CC(=O)CC(c(c2)cccc2)C(=O)C(C(=O)C([2H])([2H])[2H])c(c1)cccc1
CH$IUPAC: InChI=1S/C20H20O3/c1-14(21)13-18(16-9-5-3-6-10-16)20(23)19(15(2)22)17-11-7-4-8-12-17/h3-12,18-19H,13H2,1-2H3/i2D3
CH$LINK: INCHIKEY XODLHHIXDHKQQO-BMSJAHLVSA-N
AC$INSTRUMENT: HITACHI RMU-6L
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-8920000000-8898592867b5fb3a220a
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  27 1.9 19
  28 23 230
  29 2 20
  30 3 30
  32 6.8 68
  39 2.9 29
  41 2.1 21
  43 44.6 446
  44 2.2 22
  45 6.4 64
  46 13.8 138
  51 30.8 308
  52 1.1 11
  55 2.2 22
  56 2.4 24
  57 13.5 135
  58 29.7 297
  59 1.3 13
  63 2.5 25
  65 2 20
  69 1.3 13
  77 6.9 69
  78 3.6 36
  79 3 30
  80 1.6 16
  81 2.4 24
  82 1.5 15
  83 1.1 11
  89 3.6 36
  90 3.4 34
  91 5.3 53
  92 2.7 27
  93 2.4 24
  94 1 10
  102 1.9 19
  103 4 40
  104 3.2 32
  105 7.3 73
  106 2.2 22
  107 2.3 23
  108 3.6 36
  115 2.4 24
  116 1.5 15
  117 3.1 31
  118 4.9 49
  119 3.3 33
  127 1.1 11
  128 1.3 13
  129 1.3 13
  131 1.8 18
  133 1.8 18
  134 1.6 16
  135 8.2 82
  136 23 230
  137 4 40
  138 0.7 7
  147 3.6 36
  148 2.1 21
  149 1.3 13
  161 1.7 17
  162 4.7 47
  163 36.5 365
  164 99.99 999
  165 13.5 135
  166 1.7 17
  174 1.6 16
  175 2.3 23
  176 1.1 11
  178 2.4 24
  189 1.2 12
  190 1.1 11
  202 1.6 16
  203 1.5 15
  204 1.3 13
  205 2.1 21
  206 1.2 12
  207 1.1 11
  224 1 10
  233 0.7 7
  247 12.7 127
  248 6 60
  249 3.4 34
  250 3.4 34
  251 1.6 16
  265 0.7 7
  267 1.1 11
  268 1.7 17
  275 0.8 8
  276 0.9 9
  291 1.5 15
  292 9.1 91
  293 23 230
  294 4.4 44
  295 0.8 8
  309 0.4 4
  310 3.4 34
  311 7.4 74
  312 1.9 19
  313 0.3 3
//
