MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009566
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009566
RECORD_TITLE: TRANS-1,2-CYCLOHEXANEDICARBOXYLIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HAMAMATSU UNIV. SCHOOL OF MEDICINE
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: JEOL JMS-AX-505-H
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-9200000000-9bc803e7923fc5d3ee8e
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
26 2.56 26
27 21.19 212
28 5.35 54
29 11.26 113
31 2.84 28
37 1.63 16
38 3.72 37
39 34.98 350
40 6.9 69
41 44.55 446
42 5.08 51
43 19.67 197
44 1.13 11
45 15.21 152
47 1.77 18
50 2.12 21
51 5.54 55
52 3.19 32
53 17.31 173
54 18.34 183
55 22.64 226
56 11.5 115
57 6.57 66
58 1.42 14
59 1.26 13
60 9.83 98
61 5.57 56
65 3.1 31
66 6.92 69
67 34.08 341
68 21.28 213
69 15.36 154
70 2.33 23
71 3.91 39
72 1.02 10
73 23.42 234
74 2.38 24
77 7.21 72
78 1.8 18
79 19.2 192
80 23.94 239
81 99.99 999
82 27.05 271
83 8.78 88
84 2 20
85 3.47 35
86 20.09 201
87 5.85 59
94 1.54 15
95 3.47 35
97 6.85 69
98 2.14 21
99 22.71 227
100 4.07 41
107 1.25 13
108 23.77 238
109 11.93 119
110 6.12 61
111 4.12 41
112 3.42 34
113 2.38 24
125 2.19 22
126 44.62 446
127 9.66 97
128 61.77 618
129 5.88 59
136 2.41 24
154 16.83 168
155 3.19 32
//