ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011290
RECORD_TITLE: CIS-1,2-CYCLOHEXANEDICARBOXYLIC ACID DIETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: CIS-1,2-CYCLOHEXANEDICARBOXYLIC ACID DIETHYL ESTER
CH$NAME: DIETHYL CIS-1,2-CYCLOHEXANEDICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₀O₄
CH$EXACT_MASS: 228.13616
CH$SMILES: CCOC(=O)C([H])(C1)C([H])(CCC1)C(=O)OCC
CH$IUPAC: InChI=1S/C12H20O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10+
CH$LINK: INCHIKEY ZTUZDYWYNQDJKR-AOOOYVTPSA-N
CH$LINK: COMPTOX DTXSID80484021

AC$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-0f89-9300000000-953d5112da5f95f0928c
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  30 2.47 25
  31 7.86 79
  38 1.4 14
  39 19.67 197
  40 7.06 71
  41 31.56 316
  42 3.02 30
  43 21.85 219
  45 5.91 59
  51 3.22 32
  52 3.49 35
  53 19.7 197
  54 22.53 225
  55 13.42 134
  56 1.3 13
  57 3.13 31
  58 1.8 18
  65 2.95 30
  66 5.15 52
  67 32.47 325
  68 4.71 47
  69 2.89 29
  70 1.26 13
  71 1.1 11
  73 3.52 35
  77 5.96 60
  78 1.31 13
  79 16.36 164
  80 29.7 297
  81 99.99 999
  82 18.43 184
  83 4.22 42
  85 1.46 15
  86 3.53 35
  88 3.41 34
  95 1.13 11
  97 3.11 31
  99 3.7 37
  100 1.52 15
  101 1.98 20
  108 22.37 224
  109 17.36 174
  110 2.97 30
  113 1.12 11
  114 1.48 15
  115 1.71 17
  125 7.09 71
  126 3.86 39
  127 4.33 43
  128 2.64 26
  136 2.5 25
  140 2.44 24
  154 40.65 407
  155 9.66 97
  156 3.07 31
  182 14.48 145
  183 31.69 317
  184 3.48 35
  228 2.85 29
//