MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002785
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002785
RECORD_TITLE: 5-ETHYL-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$NAME: 5-ETHYL-5-PHENYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C12H12N2O3
CH$EXACT_MASS: 232.08479
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)c(c1)cccc1
CH$IUPAC: InChI=1S/C12H12N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-7H,2H2,1H3,(H2,13,14,15,16,17)
CH$LINK: INCHIKEY
DDBREPKUVSBGFI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5021122
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: splash10-0udi-5970000000-7bda34bd3bb88b5fd9fd
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
36 0.2 2
37 0.4 4
38 1.5 15
39 1.03 10
40 1.3 13
41 2.1 21
42 0.9 9
43 0.29 3
44 3.7 37
50 4.5 45
51 15.1 151
52 0.04 0
53 1.4 14
54 0.6 6
55 0.7 7
56 0.06 1
57 1.9 19
58 11.4 114
59 1.9 19
61 0.05 1
62 2.8 28
63 9.1 91
64 1.6 16
65 0.05 1
66 1.1 11
67 0.1 1
69 1 10
70 0.38 4
71 0.3 3
72 0.1 1
73 2.2 22
74 0.16 2
75 2.3 23
76 3.9 39
77 16.9 169
78 0.08 1
79 1 10
80 0.6 6
86 0.7 7
87 0.15 2
88 1.1 11
89 9.9 99
90 6 60
91 0.13 1
92 2 20
93 0.4 4
94 0.5 5
101 0.05 1
102 4.1 41
103 16.1 161
104 12.3 123
105 0.71 7
106 0.9 9
112 0.9 9
113 0.3 3
114 0.08 1
115 16.9 169
116 6.7 67
117 29.9 299
118 0.2 2
119 1.9 19
127 0.3 3
128 1.1 11
129 0.04 0
130 0.9 9
131 2.2 22
132 5 50
133 0.61 6
134 0.9 9
141 0.7 7
142 0.5 5
143 0.55 6
144 5.6 56
145 1.2 12
146 16.4 164
147 0.21 2
148 0.1 1
155 0.9 9
156 1.2 12
157 0.01 0
159 0.3 3
160 5.9 59
161 17.1 171
162 0.25 3
163 0.3 3
171 0.8 8
172 1.5 15
173 0.01 0
174 6.9 69
175 1.7 17
176 2.9 29
177 0.02 0
185 0.6 6
186 0.7 7
187 1.7 17
188 0.03 0
189 4.2 42
190 0.8 8
203 2.7 27
204 99.99 999
205 12 120
206 1.5 15
215 1.9 19
216 0.01 0
217 4.1 41
218 0.8 8
232 22.5 225
233 0.35 4
234 0.3 3
//