MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010319
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010319
RECORD_TITLE: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID; 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$NAME: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12O4
CH$EXACT_MASS: 172.07356
CH$SMILES: OC(=O)C(C1)C(CCC1)C(O)=O
CH$IUPAC: InChI=1S/C8H12O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)/t5-,6-/m1/s1
CH$LINK: INCHIKEY
QSAWQNUELGIYBC-PHDIDXHHSA-N
AC$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: splash10-003r-9200000000-c7896441aad00aa1ad06
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
15 2.92 29
17 1.1 11
18 4.74 47
19 1.09 11
26 4.15 42
27 33.49 335
29 14.93 149
31 5.54 55
38 2.53 25
39 38.98 390
40 5.91 59
41 46.1 461
42 4.96 50
43 21.7 217
44 1.33 13
45 35.49 355
46 1.26 13
47 2.19 22
50 3.1 31
51 7.38 74
52 4.39 44
53 20.73 207
54 27.39 274
55 21.55 216
56 10.01 100
57 5.05 51
58 1.09 11
59 1.12 11
60 7.91 79
61 4.32 43
63 1.2 12
65 3.84 38
66 7.52 75
67 43.54 435
68 17.8 178
69 7.96 80
70 1.56 16
71 2.41 24
73 19.33 193
74 1.68 17
77 7.52 75
78 1.63 16
79 17.38 174
80 23.96 240
81 99.99 999
82 32 320
83 6.99 70
84 1.34 13
85 2.6 26
86 5.42 54
87 4.12 41
94 1.24 12
95 2.49 25
97 5.78 58
98 1.5 15
99 19.19 192
100 3.37 34
108 19.96 200
109 9.34 93
110 4.38 44
111 3.2 32
112 2.6 26
113 1.54 15
123 1.54 15
126 36.41 364
127 7.58 76
128 44.82 448
129 3.47 35
136 1.86 19
154 9.04 90
155 8.55 86
173 1.12 11
//