MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002786
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002786
RECORD_TITLE: 5-ALLYL-5-(1-METHYLPROPYL)-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$NAME: 5-ALLYL-5-(1-METHYLPROPYL)-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H16N2O3
CH$EXACT_MASS: 224.11609
CH$SMILES: C=CCC(C(C)CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H16N2O3/c1-4-6-11(7(3)5-2)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY
BJVVMKUXKQHWJK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8023630
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: splash10-00kf-9400000000-724aeaec6df65c3e5931
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
34 0.9 9
35 1.3 13
36 9.4 94
37 0.27 3
38 4.5 45
39 38.9 389
40 8.9 89
41 99.99 999
42 9.3 93
43 18.4 184
44 23.9 239
45 0.16 2
50 3.7 37
51 6.8 68
52 7.9 79
53 1.91 19
54 6.8 68
55 16.1 161
56 11.7 117
57 1.89 19
58 1.9 19
59 0.3 3
60 0.1 1
61 0.07 1
63 1.6 16
64 1.3 13
65 4.1 41
66 0.32 3
67 8.9 89
68 4.6 46
69 5.9 59
70 0.04 0
71 2.3 23
72 0.4 4
73 1.4 14
74 0.04 0
75 2.1 21
76 1.1 11
77 6.7 67
78 0.48 5
79 15.4 154
80 7.3 73
81 13.4 134
82 0.49 5
83 3.9 39
84 2 20
85 1.4 14
86 0.03 0
91 2.9 29
92 1.1 11
93 2.5 25
94 0.29 3
95 3.9 39
96 13.6 136
97 28.3 283
98 0.51 5
99 0.9 9
100 0.3 3
103 0.2 2
104 0.08 1
105 1.3 13
106 8.1 81
107 2.9 29
108 0.89 9
109 9.8 98
110 2.8 28
111 1.9 19
112 0.49 5
113 1.1 11
119 0.1 1
120 1 10
121 0.01 0
122 1.3 13
123 2.9 29
124 3.9 39
125 3.26 33
126 5.8 58
127 1.9 19
128 0.3 3
129 0.13 1
130 1.9 19
134 0.4 4
135 1.1 11
136 0.01 0
137 0.9 9
138 3.3 33
139 1.3 13
140 0.19 2
141 5.9 59
142 1.1 11
143 0.8 8
148 0.01 0
149 1 10
150 1.9 19
151 5.6 56
152 0.23 2
153 18 180
154 3.4 34
155 3.5 35
156 0.09 1
165 1.9 19
166 1.1 11
167 83.5 835
168 5.23 52
169 7 70
170 1.1 11
181 2.2 22
182 0.33 3
183 5.1 51
184 1 10
185 0.9 9
195 1.33 13
196 2.1 21
197 1 10
207 1.1 11
208 0.02 0
209 0.9 9
210 0.9 9
211 0.2 2
216 0.02 0
217 0.6 6
218 0.9 9
219 1 10
225 0.6 6
//