ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010248
RECORD_TITLE: DIMETHYL CIS-4-(3-METHYL-1-OXO-2-BUTENYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KANEMASA S, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: DIMETHYL CIS-4-(3-METHYL-1-OXO-2-BUTENYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE
CH$NAME: DIMETHYL (1R,2S)-4-(3-METHYL-1-OXO-2-BUTENYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₀O₅
CH$EXACT_MASS: 280.13107
CH$SMILES: CC(C)=CC(=O)C(=C1)CC([H])(C(=O)OC)C([H])(C1)C(=O)OC
CH$IUPAC: InChI=1S/C15H20O5/c1-9(2)7-13(16)10-5-6-11(14(17)19-3)12(8-10)15(18)20-4/h5,7,11-12H,6,8H2,1-4H3/t11-,12+/m1/s1
CH$LINK: INCHIKEY DBKXMNLULSAGKE-NEPJUHHUSA-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$SPLASH: splash10-03e9-8960000000-f293a0d7528319d157a6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  38 11.67 117
  40 8.7 87
  42 10.12 101
  43 9.93 99
  53 7.76 78
  55 35.66 357
  58 15.39 154
  77 17.37 174
  78 6.96 70
  79 11.76 118
  82 6.17 62
  83 65.96 660
  91 11.24 112
  105 13.79 138
  108 5.94 59
  121 9.29 93
  128 5.84 58
  134 6.08 61
  143 9.41 94
  145 12.44 124
  147 5.7 57
  159 10.8 108
  160 25.39 254
  161 99.99 999
  162 19.12 191
  163 3.72 37
  165 4.79 48
  188 3.98 40
  189 3.63 36
  205 9.95 100
  219 2.48 25
  220 24.47 245
  221 12.51 125
  222 4.36 44
  248 6.35 64
  249 31.61 316
  250 5.18 52
  280 68.66 687
  281 10.83 108
  282 2.48 25
//