MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002794
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002794
RECORD_TITLE: 5-ETHYL-1-METHYL-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$NAME: 5-ETHYL-1-METHYL-5-PHENYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H14N2O3
CH$EXACT_MASS: 246.10044
CH$SMILES: CCC(C(=O)1)(c(c2)cccc2)C(=O)N(C)C(=O)N1
CH$IUPAC: InChI=1S/C13H14N2O3/c1-3-13(9-7-5-4-6-8-9)10(16)14-12(18)15(2)11(13)17/h4-8H,3H2,1-2H3,(H,14,16,18)
CH$LINK: INCHIKEY
ALARQZQTBTVLJV-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4023258
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: splash10-014i-7890000000-2901bd43c9c369accc5e
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
25 0.4 4
26 2.9 29
27 9.6 96
28 1.27 13
29 5.6 56
30 1.8 18
31 0.9 9
32 0.08 1
37 0.8 8
38 1.6 16
39 9.8 98
40 0.16 2
41 2.8 28
42 1.8 18
43 1.6 16
44 0.24 2
49 0.4 4
50 3.2 32
51 9.6 96
52 0.26 3
53 1.3 13
54 0.7 7
55 1 10
56 0.24 2
57 2.6 26
58 4.8 48
59 0.6 6
60 0.02 0
61 0.7 7
62 1.9 19
63 5.3 53
64 0.15 2
65 3.4 34
66 0.9 9
67 0.5 5
68 0.04 0
69 0.4 4
70 1.3 13
72 0.2 2
73 0.04 0
74 0.9 9
75 1.4 14
76 1.9 19
77 0.85 9
78 3.9 39
79 0.9 9
80 0.2 2
83 0.01 0
84 0.2 2
85 0.4 4
86 0.8 8
87 0.09 1
88 5.4 54
89 2.9 29
90 7.8 78
91 0.14 1
100 0.2 2
101 0.9 9
102 2 20
103 0.09 1
104 4.1 41
105 2.4 24
106 0.4 4
107 0.02 0
112 0.5 5
113 0.4 4
114 0.4 4
115 0.88 9
116 3.2 32
117 20.4 204
118 16.8 168
119 0.02 0
120 0.2 2
126 0.8 8
127 0.2 2
128 0.04 0
129 0.4 4
130 0.9 9
131 2.6 26
132 0.24 2
133 2.6 26
134 0.4 4
141 0.4 4
142 0.09 1
143 2 20
144 2.6 26
145 1.9 19
146 1.89 19
147 3.3 33
148 0.4 4
155 1 10
156 0.09 1
157 0.3 3
158 0.7 7
159 0.8 8
160 0.29 3
161 9.9 99
162 1.5 15
163 0.4 4
167 0.06 1
168 0.7 7
169 1.3 13
170 0.2 2
171 0.04 0
172 0.9 9
173 0.8 8
174 5.7 57
175 0.84 8
176 1.4 14
177 0.4 4
186 0.4 4
187 0.08 1
188 5.3 53
189 3.2 32
190 6.1 61
191 0.01 0
202 0.4 4
203 2 20
204 1.9 19
205 0.06 1
216 0.5 5
217 3 30
218 99.99 999
219 1.3 13
220 1.4 14
221 0.5 5
229 1.1 11
230 0.04 0
231 4.1 41
232 1 10
233 0.4 4
245 0.08 1
246 7.7 77
247 1.8 18
248 0.4 4
//