MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010327
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010327
RECORD_TITLE: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID DIMETHYL 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$NAME: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID DIMETHYL ESTER
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16O4
CH$EXACT_MASS: 200.10486
CH$SMILES: COC(=O)C(C1)C(CCC1)C(=O)OC
CH$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-/m1/s1
CH$LINK: INCHIKEY
AIACXWOETVLBIA-HTQZYQBOSA-N
AC$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: splash10-00lu-9300000000-c834a795dbe4a8159110
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
15 35.82 358
26 2.71 27
27 15.5 155
29 10.75 108
30 2.76 28
31 7.02 70
33 2.7 27
38 1.56 16
39 19.29 193
40 3.09 31
41 23.95 240
42 3.58 36
43 23.66 237
45 5.07 51
50 1.05 11
51 3.13 31
52 2.52 25
53 13.89 139
54 13.9 139
55 8.97 90
58 5.98 60
59 27.11 271
65 2.54 25
66 3.31 33
67 18.59 186
68 3.23 32
69 1.97 20
71 2.92 29
74 1.9 19
77 5.31 53
78 1.25 13
79 14.68 147
80 24.83 248
81 99.99 999
82 11.74 117
83 1.16 12
87 2.55 26
97 1.03 10
99 1.51 15
100 1.35 14
101 1.95 20
108 19.77 198
109 24.77 248
110 2.32 23
111 3 30
112 1.02 10
113 2.13 21
125 2.01 20
126 2.57 26
127 1.62 16
136 1.44 14
140 46.59 466
141 14.06 141
142 1.37 14
168 29.05 291
169 23.47 235
170 2.58 26
//