MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP005791
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005791
RECORD_TITLE: (E)-4-(1,2-EPOXY-2,6,6-TRIMETHYLCYCLOHEXAN-1-YL)-3-BUTEN-2-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: FUJISE Y, HAMAMATSU UNIV. SCHOOL OF MEDICINE
LICENSE: CC BY-NC-SA
CH$NAME: (E)-4-(1,2-EPOXY-2,6,6-TRIMETHYLCYCLOHEXAN-1-YL)-3-BUTEN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H20O2
CH$EXACT_MASS: 208.14633
CH$SMILES: CC(=O)C([H])=C([H])C(O1)(C(C)(C)2)C(C)(CCC2)1
CH$IUPAC: InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+
CH$LINK: INCHIKEY
ZTJZJYUGOJYHCU-RMKNXTFCSA-N
AC$INSTRUMENT: JEOL JMS-D-300
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: splash10-00di-3900000000-642601a39cf4828a95cc
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
51 1.42 14
53 2.74 27
55 6.62 66
65 1.41 14
67 2.46 25
69 9.19 92
70 1.48 15
75 1.15 12
77 3.19 32
79 4.55 46
80 1.18 12
81 4.94 49
82 1.3 13
83 1.15 12
91 4.94 49
93 3.13 31
95 6.08 61
96 11.03 110
97 3.99 40
98 7.03 70
105 4.03 40
107 6.05 61
108 1.79 18
109 5.98 60
111 3.75 38
115 1.75 18
117 1.12 11
119 2.04 20
121 1.57 16
122 2.19 22
123 99.99 999
124 9.43 94
125 2.45 25
131 2.61 26
132 1.27 13
133 2.21 22
135 8.95 90
136 1.23 12
137 0.98 10
140 1.06 11
142 1.29 13
147 4.91 49
148 1.67 17
150 0.98 10
157 2.33 23
159 0.96 10
165 6.03 60
166 1.11 11
173 2.04 20
175 9.86 99
176 1.45 15
177 2.85 29
190 4.69 47
191 1.06 11
193 1.79 18
208 1.23 12
//