MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002220
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002220
RECORD_TITLE: CYCLOHEXENE-4,5-DICARBOXYLIC ACID DIMETHYLESTER; 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$NAME: CYCLOHEXENE-4,5-DICARBOXYLIC ACID DIMETHYLESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H14O4
CH$EXACT_MASS: 198.08921
CH$SMILES: COC(=O)C(C1)C(CC=C1)C(=O)OC
CH$IUPAC: InChI=1S/C10H14O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-4,7-8H,5-6H2,1-2H3
CH$LINK: INCHIKEY
DVVAGRMJGUQHLI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID50884392
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$SPLASH: splash10-004i-9400000000-64ea1725bf5bc139283e
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
33 5 50
39 4.1 41
50 1.8 18
51 0.34 3
52 2.7 27
53 3.1 31
54 1.5 15
55 0.25 3
59 1.3 13
61 1.5 15
63 0.9 9
65 0.22 2
66 0.9 9
67 1.5 15
68 1.1 11
77 1.27 13
78 38.3 383
79 99.99 999
80 10 100
81 0.34 3
82 0.9 9
91 1.5 15
93 1.5 15
97 0.09 1
105 2.2 22
106 3.6 36
107 13 130
108 0.11 1
110 1.3 13
111 2.2 22
123 1.1 11
137 0.63 6
138 40.8 408
139 5.9 59
166 15.9 159
167 1.66 17
168 1.1 11
198 0.9 9
//