MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002797
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002797
RECORD_TITLE: 5-(CYCLOHEX-1-ENYL)-1,5-DIMETHYL-BARBITURIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA
CH$NAME: 5-(CYCLOHEX-1-ENYL)-1,5-DIMETHYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H16N2O3
CH$EXACT_MASS: 236.11609
CH$SMILES: O=C(N2)N(C)C(=O)C(C)(C(=O)2)C(C1)=CCCC1
CH$IUPAC: InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
CH$LINK: INCHIKEY
UYXAWHWODHRRMR-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9023122
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-00gi-9420000000-001b8f1462933b4fb9c1
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
26 7.4 74
27 28.4 284
28 46.4 464
29 0.91 9
30 2.4 24
31 1.3 13
32 1.5 15
36 0.11 1
37 1.3 13
38 2 20
39 22.9 229
40 0.62 6
41 20.9 209
42 6 60
43 6.3 63
44 0.52 5
45 1.5 15
50 4.2 42
51 10.8 108
52 0.09 1
53 13.8 138
54 4.5 45
55 7.1 71
56 0.06 1
57 7 70
58 5 50
62 1.4 14
63 0.38 4
64 2 20
65 12 120
66 6.4 64
67 1.38 14
68 2.9 29
69 1.8 18
70 2.4 24
71 0.24 2
72 1 10
73 1 10
74 1.8 18
75 0.18 2
76 1.9 19
77 21.4 214
78 8 80
79 4.14 41
80 29.5 295
81 56 560
82 5.8 58
83 0.52 5
84 1.8 18
85 1.9 19
86 1.1 11
87 0.04 0
88 1 10
89 2 20
90 1.4 14
91 1.92 19
92 4.2 42
93 14.7 147
94 4.9 49
95 0.38 4
96 2.6 26
97 1.4 14
98 3.3 33
99 0.15 2
100 2.9 29
101 1 10
102 1.4 14
103 0.29 3
104 2.1 21
105 4.8 48
106 4 40
107 0.05 1
108 12.1 121
109 2.1 21
110 2 20
111 0.01 0
112 2.8 28
113 2 20
114 1.4 14
115 0.14 1
116 1.4 14
117 2.2 22
118 2.6 26
119 0.24 2
120 2 20
121 5 50
122 4 40
123 0.79 8
124 2.1 21
125 1.4 14
126 1.4 14
127 0.12 1
128 3.6 36
129 2.4 24
130 1.4 14
131 0.14 1
132 2.4 24
133 2.2 22
134 3.1 31
135 0.04 0
136 8.1 81
137 4 40
138 1.4 14
139 0.08 1
140 1.8 18
141 2 20
142 1 10
143 0.14 1
144 1 10
145 1 10
146 2 20
147 0.45 5
148 1.7 17
149 2 20
150 3.4 34
151 0.44 4
152 1.5 15
153 1.2 12
154 0.4 4
155 2.78 28
156 8.8 88
157 29.8 298
158 2.8 28
159 0.1 1
162 1 10
163 0.8 8
164 4.8 48
165 0.32 3
166 1.2 12
167 1.1 11
176 0.4 4
177 0.12 1
178 3.8 38
179 2 20
180 1.2 12
181 0.06 1
189 1.1 11
190 1.2 12
191 1.4 14
192 0.12 1
193 3.4 34
194 1.4 14
195 0.4 4
208 0.01 0
216 0.9 9
217 1 10
218 1.1 11
219 0.12 1
220 1 10
221 99.99 999
222 13.1 131
223 0.21 2
224 1 10
236 6.1 61
237 2 20
238 0.5 5
//