MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003814
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003814
RECORD_TITLE: 5-ALLYL-5-PHENYL-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$NAME: 5-ALLYL-5-PHENYL-BARBITURIC ACID
CH$NAME: ALPHENAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H12N2O3
CH$EXACT_MASS: 244.08479
CH$SMILES: C=CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
CH$IUPAC: InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)
CH$LINK: INCHIKEY
WOIGZSBYKGQJGL-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60150919
AC$INSTRUMENT: Unknown
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: splash10-0gb9-6960000000-529949b760d860546f3a
PK$NUM_PEAK: 171
PK$PEAK: m/z int. rel.int.
26 1.8 18
27 6.4 64
28 12 120
29 0.14 1
30 0.4 4
32 1.4 14
36 1.4 14
37 0.08 1
38 1.9 19
39 19.6 196
40 1.9 19
41 0.49 5
42 2.6 26
43 3.4 34
44 4.4 44
45 0.03 0
49 0.4 4
50 6.1 61
51 17.6 176
52 0.49 5
53 2.4 24
54 0.8 8
55 0.9 9
56 0.09 1
57 0.4 4
58 0.9 9
60 0.4 4
61 0.09 1
62 3.6 36
63 11.4 114
64 6.2 62
65 0.44 4
66 1 10
67 0.8 8
68 0.9 9
69 0.01 0
70 3.4 34
71 0.2 2
72 0.2 2
73 0.04 0
74 2 20
75 3 30
76 5.9 59
77 2.49 25
78 10.4 104
79 1.6 16
80 0.5 5
81 0.02 0
82 0.9 9
83 0.4 4
84 0.9 9
85 0.14 1
86 1.3 13
87 1.8 18
88 1.4 14
89 1.26 13
90 3.8 38
91 9 90
92 1.4 14
93 0.06 1
94 0.7 7
95 0.5 5
96 0.4 4
97 0.06 1
98 0.7 7
99 0.6 6
100 1 10
101 0.16 2
102 8.2 82
103 8 80
104 44 440
105 0.76 8
106 1.1 11
107 0.3 3
111 0.1 1
112 0.02 0
113 0.4 4
114 0.9 9
115 13.4 134
116 0.38 4
117 6.1 61
118 3 30
119 0.7 7
121 0.02 0
122 0.3 3
123 0.4 4
124 1.5 15
125 0.04 0
126 1.8 18
127 8.7 87
128 19.5 195
129 1.74 17
130 10.9 109
131 2.4 24
132 20.8 208
133 1.21 12
134 1.3 13
135 0.4 4
139 0.3 3
140 0.04 0
141 0.8 8
142 1.8 18
143 2.6 26
144 0.45 5
145 1.9 19
146 1.6 16
147 0.7 7
148 0.02 0
149 0.4 4
152 0.4 4
153 2.9 29
154 0.26 3
155 2.6 26
156 5.3 53
157 2.2 22
158 0.07 1
159 2 20
160 11.9 119
161 3.1 31
162 0.06 1
165 0.3 3
166 0.4 4
167 1.4 14
168 0.07 1
169 0.5 5
170 0.6 6
171 0.6 6
172 1.01 10
173 3.7 37
174 1.8 18
175 1.3 13
176 0.06 1
177 0.2 2
182 0.4 4
183 1.6 16
184 0.03 0
185 4 40
186 6.3 63
187 1.6 16
188 0.04 0
189 1 10
198 0.1 1
199 0.4 4
200 0.13 1
201 2.9 29
202 1.2 12
203 13.1 131
204 0.43 4
205 0.9 9
209 0.3 3
210 0.4 4
211 0.01 0
212 0.2 2
213 0.3 3
214 0.4 4
215 99.99 999
216 16.2 162
217 2 20
218 0.4 4
225 0.04 0
226 0.9 9
227 7.2 72
228 1.1 11
229 1.16 12
230 1.9 19
231 0.4 4
232 0.4 4
243 0.49 5
244 19.4 194
245 3.4 34
246 0.6 6
//