MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000126
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000126
RECORD_TITLE: O-T-BUTYLCYCLOHEXYL ACETATE (CIS); EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: O-T-BUTYLCYCLOHEXYL ACETATE (CIS)
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H22O2
CH$EXACT_MASS: 198.16198
CH$SMILES: CC(=O)OC([H])(C1)C([H])(CCC1)C(C)(C)C
CH$IUPAC: InChI=1S/C12H22O2/c1-9(13)14-11-8-6-5-7-10(11)12(2,3)4/h10-11H,5-8H2,1-4H3/t10-,11+/m0/s1
CH$LINK: INCHIKEY
FINOAUDUYKVGDS-WDEREUQCSA-N
CH$LINK: COMPTOX
DTXSID2051845
AC$INSTRUMENT: HITACHI RMU-6M
AC$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$SPLASH: splash10-053r-9000000000-96684ae125e6e0b2ca19
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
15 6.1 61
27 16.1 161
28 2.4 24
29 15.9 159
39 10.5 105
40 1.5 15
41 33.7 337
42 2 20
53 5.2 52
54 8.2 82
55 13.1 131
56 8.2 82
57 99.99 999
58 4.8 48
59 1.1 11
61 14.1 141
65 2.4 24
66 1 10
67 43.7 437
68 3 30
69 6.9 69
70 2.1 21
71 1.5 15
77 1.9 19
79 4.2 42
80 15.5 155
81 19.9 199
82 72.1 721
83 12.4 124
84 1.4 14
85 1.5 15
91 1.2 12
93 1.4 14
95 5.4 54
96 1.3 13
97 1.2 12
99 2.8 28
102 1 10
107 1.1 11
109 1.2 12
110 1.2 12
117 10.2 102
118 1.1 11
123 15.1 151
124 1.9 19
138 8.2 82
139 1.7 17
141 1.9 19
142 2.4 24
143 1.3 13
//