ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002231
RECORD_TITLE: CIS-1,2-CYCLOHEXANEDICARBOXYLIC ACID DIMETHYL ESTER; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA

CH$NAME: CIS-1,2-CYCLOHEXANEDICARBOXYLIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₆O₄
CH$EXACT_MASS: 200.10486
CH$SMILES: COC(=O)C([H])(C1)C([H])(CCC1)C(=O)OC
CH$IUPAC: InChI=1S/C10H16O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h7-8H,3-6H2,1-2H3/t7-,8+
CH$LINK: INCHIKEY AIACXWOETVLBIA-OCAPTIKFSA-N

AC$INSTRUMENT: JEOL JMS-01-SG
AC$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$SPLASH: splash10-001i-9500000000-3c0917c10b26ab363393
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50 2.9 29
  51 1.7 17
  52 2.9 29
  53 1.04 10
  54 9.3 93
  55 12.2 122
  58 1.7 17
  66 0.46 5
  67 16.8 168
  68 5.2 52
  69 2.9 29
  76 0.23 2
  77 4 40
  79 15.6 156
  80 51.1 511
  81 99.99 999
  82 9.8 98
  87 5.2 52
  94 1.7 17
  96 0.17 2
  97 1.7 17
  98 2.9 29
  99 2.3 23
  100 0.29 3
  101 4.6 46
  107 2.9 29
  108 51.7 517
  109 2.84 28
  110 1.7 17
  111 6.9 69
  112 5.8 58
  113 0.63 6
  114 3.4 34
  125 4.6 46
  126 5.2 52
  127 0.29 3
  128 1.7 17
  136 3.4 34
  139 3.4 34
  140 7.44 74
  141 12.7 127
  142 2.3 23
  145 1.7 17
  168 2.32 23
  169 22 220
  170 2.3 23
//