ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010254
RECORD_TITLE: DIMETHYL TRANS-4-((E)-CINNAMOYL)-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$NAME: DIMETHYL TRANS-4-((E)-CINNAMOYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE
CH$NAME: DIMETHYL (1S,2S)-4-((E)-CINNAMOYL)-4-CYCLOHEXENE-1,2-DICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₀O₅
CH$EXACT_MASS: 328.13107
CH$SMILES: COC(=O)C([H])(C1)C([H])(C(=O)OC)CC(C(=O)C=Cc(c2)cccc2)=C1
CH$IUPAC: InChI=1S/C19H20O5/c1-23-18(21)15-10-9-14(12-16(15)19(22)24-2)17(20)11-8-13-6-4-3-5-7-13/h3-9,11,15-16H,10,12H2,1-2H3/b11-8+/t15-,16-/m0/s1
CH$LINK: INCHIKEY OTYBPIKOUDCLHE-RYRVOACTSA-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$SPLASH: splash10-0a7j-2590000000-2a33b88af22b3aff7ac0
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  43 12.98 130
  51 6.57 66
  59 14.35 144
  77 37.69 377
  78 10.02 100
  79 7.01 70
  91 10.08 101
  102 7.43 74
  103 52 520
  104 7.73 77
  105 19.22 192
  131 61.57 616
  132 8.69 87
  137 9.03 90
  163 13.98 140
  165 6.23 62
  181 10.03 100
  208 7.13 71
  209 99.99 999
  210 18.79 188
  236 6.98 70
  237 6.02 60
  253 12.5 125
  267 6.09 61
  268 53.45 535
  269 18.75 188
  296 48.74 487
  297 24.64 246
  328 24.87 249
  329 5.99 60
//