MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP006600
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006600
RECORD_TITLE: 1,2-CYCLOHEXANEDIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 1,2-CYCLOHEXANEDIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H8O2
CH$EXACT_MASS: 112.05243
CH$SMILES: O=C(C1)C(=O)CCC1
CH$IUPAC: InChI=1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2
CH$LINK: INCHIKEY
OILAIQUEIWYQPH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6061101
AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0btc-9100000000-3d5ad1ace9b6e2c89289
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
14 1.36 14
15 5.77 58
25 1.33 13
26 13.99 140
27 61.51 615
28 19.68 197
29 20.7 207
30 1.34 13
31 4.07 41
32 1.25 13
37 3.92 39
38 8.15 82
39 43.24 432
40 4.16 42
41 31.51 315
42 28.37 284
43 45.16 452
44 3.39 34
49 2 20
50 6.92 69
51 6.98 70
52 3.28 33
53 11.2 112
54 3.71 37
55 99.62 996
56 71.37 714
57 11.81 118
65 3.32 33
66 4.69 47
67 2.33 23
69 14.59 146
70 38.5 385
71 21.57 216
81 1 10
82 1.31 13
83 62.23 622
84 19.92 199
97 2.22 22
111 1.45 15
112 99.99 999
113 5.99 60
//
system version 2.2.8-SNAPSHOT