MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP010328
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010328
RECORD_TITLE: CYCLOHEXANECARBOXYLIC 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$NAME: CYCLOHEXANECARBOXYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H12O2
CH$EXACT_MASS: 128.08373
CH$SMILES: OC(=O)C(C1)CCCC1
CH$IUPAC: InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9)
CH$LINK: INCHIKEY
NZNMSOFKMUBTKW-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8059180
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$SPLASH: splash10-03e9-9700000000-afedc669010cea1fff7a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
27 3.89 39
29 2.45 25
39 18.32 183
40 1.02 10
41 8.71 87
42 1.05 11
43 1.41 14
45 1.83 18
53 4.13 41
54 5.55 56
55 10.32 103
56 3.49 35
67 3.45 35
68 8.39 84
69 4.32 43
73 3.59 36
81 11.83 118
82 4.23 42
83 63.22 632
84 4.19 42
110 8.26 83
111 99.99 999
112 7.63 76
127 1.82 18
128 6.81 68
129 13.84 138
130 1.19 12
//