MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000033
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000033
RECORD_TITLE: CYCLOHEXANOL; 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$NAME: CYCLOHEXANOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H12O
CH$EXACT_MASS: 100.08882
CH$SMILES: OC(C1)CCCC1
CH$IUPAC: InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2
CH$LINK: INCHIKEY
HPXRVTGHNJAIIH-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021894
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$SPLASH: splash10-0a4i-9000000000-366e255469d84fceed6e
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
51 2.87 29
53 6.48 65
54 13.43 134
55 14.86 149
56 25.56 256
57 99.99 999
58 8.86 89
66 7.51 75
67 26.77 268
68 2.24 22
69 2.7 27
70 4.12 41
71 13.56 136
72 6.79 68
81 21 210
82 37.34 373
83 4.48 45
99 2.11 21
100 2.07 21
//