MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011291
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011291
RECORD_TITLE: TRANS-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$NAME: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID DIETHYL ESTER
CH$NAME: DIETHYL TRANS-1,2-CYCLOHEXANEDICARBOXYLATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H20O4
CH$EXACT_MASS: 228.13616
CH$SMILES: CCOC(=O)C(C1)C(CCC1)C(=O)OCC
CH$IUPAC: InChI=1S/C12H20O4/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3/t9-,10-/m1/s1
CH$LINK: INCHIKEY
ZTUZDYWYNQDJKR-NXEZZACHSA-N
CH$LINK: COMPTOX
DTXSID80659797
AC$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: splash10-001l-9400000000-8bd5d426bf1692cc6d7f
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
34 1.25 13
37 1.29 13
38 2.17 22
39 16.92 169
40 19.07 191
41 27.39 274
42 4.89 49
43 58.71 587
44 3.22 32
45 7.24 72
46 1.17 12
50 1.03 10
51 2.33 23
52 1.86 19
53 13.43 134
54 20.25 203
55 13.28 133
56 1.71 17
57 3.25 33
58 8.94 89
59 1.21 12
60 1.05 11
65 2.83 28
66 3.22 32
67 29.57 296
68 3.86 39
69 3.59 36
73 2.75 28
77 4.55 46
78 1.07 11
79 13.68 137
80 13.77 138
81 99.99 999
82 23.58 236
83 5.88 59
85 1.32 13
86 1.03 10
88 1.85 19
91 1.82 18
97 1.97 20
99 3.05 31
101 2.39 24
108 10.62 106
109 27.93 279
110 3.63 36
111 1.12 11
118 1.19 12
119 1.68 17
125 3.43 34
126 4.28 43
127 6.15 62
128 3.46 35
136 1.55 16
140 1.61 16
154 26.78 268
155 17.86 179
156 7.72 77
182 18.73 187
183 50.97 510
184 5.58 56
228 8.46 85
229 1.23 12
//