ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010953
RECORD_TITLE: BIS(3,3-DIMETHOXY-4,7-DIOXO-1,5-CYCLOHEPTADIENYL)METHANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKESHITA H, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: BIS(3,3-DIMETHOXY-4,7-DIOXO-1,5-CYCLOHEPTADIENYL)METHANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₀O₈
CH$EXACT_MASS: 376.11582
CH$SMILES: COC(OC)(C(=O)2)C=C(C(=O)C=C2)CC(C(=O)1)=CC(OC)(OC)C(=O)C=C1
CH$IUPAC: InChI=1S/C19H20O8/c1-24-18(25-2)10-12(14(20)5-7-16(18)22)9-13-11-19(26-3,27-4)17(23)8-6-15(13)21/h5-8,10-11H,9H2,1-4H3
CH$LINK: INCHIKEY VSNHPYQXHAUERB-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a59-4923000000-4127cc7414b8ac7a3cd8
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  39 12.2 122
  53 10.32 103
  54 10.32 103
  55 15.9 159
  59 32.28 323
  65 10.4 104
  75 9.8 98
  77 8.85 89
  79 8.21 82
  82 7.69 77
  89 8.1 81
  91 8.08 81
  105 96.63 966
  107 7.63 76
  113 12.1 121
  115 12.59 126
  135 8.4 84
  153 9.98 100
  161 7.34 73
  181 99.99 999
  182 13.63 136
  195 14.31 143
  227 10.12 101
  243 9.79 98
  270 7.54 75
  271 7.37 74
  272 2.05 21
  273 3.58 36
  274 4.25 43
  284 3.29 33
  285 6.45 65
  286 3.46 35
  287 3.64 36
  288 2.23 22
  289 2.96 30
  297 1.99 20
  298 6.02 60
  299 3.35 34
  301 6.83 68
  302 5.5 55
  303 4.16 42
  312 2.29 23
  313 3.63 36
  316 3.42 34
  317 3.61 36
  329 5.07 51
  330 5.73 57
  331 8.38 84
  344 6.98 70
  345 9.98 100
  346 2.87 29
  361 19.94 199
  362 23.88 239
  363 5.07 51
  376 6.32 63
  377 1.91 19
//