MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000032
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000032
RECORD_TITLE: CYCLOHEXANONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: CYCLOHEXANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H10O
CH$EXACT_MASS: 98.07316
CH$SMILES: O=C(C1)CCCC1
CH$IUPAC: InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2
CH$LINK: INCHIKEY
JHIVVAPYMSGYDF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6020359
AC$INSTRUMENT: VARIAN MAT-44
AC$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$SPLASH: splash10-052b-9000000000-7f647b6a300fe214ba1c
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
53 5.72 57
54 9.42 94
55 99.99 999
56 16.59 166
57 11.33 113
58 2.84 28
60 12.62 126
67 7.39 74
68 6.46 65
69 33.6 336
70 36.18 362
71 8.92 89
73 8.73 87
74 2.38 24
75 2.16 22
77 2.38 24
79 7.09 71
80 8.65 87
81 17.99 180
82 6.1 61
83 22.07 221
84 3.99 40
85 2.27 23
87 2.62 26
96 3.8 38
97 31.88 319
98 99.75 998
99 28.26 283
100 3.39 34
//