ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009762
RECORD_TITLE: DIETHYL 1,4-CYCLOHEXANEDIONE-2,5-DICARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: DIETHYL 1,4-CYCLOHEXANEDIONE-2,5-DICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆O₆
CH$EXACT_MASS: 256.09469
CH$SMILES: CCOC(=O)C(C1)C(=O)CC(C(=O)OCC)C(=O)1
CH$IUPAC: InChI=1S/C12H16O6/c1-3-17-11(15)7-5-10(14)8(6-9(7)13)12(16)18-4-2/h7-8H,3-6H2,1-2H3
CH$LINK: CAS 787-07-5
CH$LINK: INCHIKEY KSKWGMNRWCYVAT-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50883582

AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-052u-3930000000-c54f447eae9b34d5e6ae
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  31 11.03 110
  39 6.76 68
  41 8.74 87
  43 6.78 68
  44 8.07 81
  45 10.49 105
  52 8.2 82
  53 13.92 139
  54 10.82 108
  55 31.23 312
  68 7.74 77
  69 10.59 106
  72 5.62 56
  73 13.48 135
  80 6.05 61
  81 12.38 124
  82 5.87 59
  83 8.66 87
  96 30.73 307
  97 6.18 62
  98 6.24 62
  99 19.02 190
  101 14.29 143
  108 13.48 135
  109 15.94 159
  110 8.47 85
  111 11.82 118
  114 4.44 44
  115 4.99 50
  126 8.95 90
  127 9.88 99
  135 10.26 103
  136 42.74 427
  137 70.37 704
  138 9.38 94
  142 99.99 999
  143 9.16 92
  153 9.45 95
  154 9.82 98
  155 14.44 144
  162 6.55 66
  163 8.3 83
  164 29.21 292
  165 36.62 366
  181 34.02 340
  182 21.93 219
  183 17.29 173
  192 27.22 272
  199 10.8 108
  208 8.07 81
  209 11.65 117
  210 53.23 532
  211 30.52 305
  227 36.54 365
  228 5.33 53
  238 12.59 126
  256 70.79 708
  257 11.59 116
//