MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002796
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002796
RECORD_TITLE: 5-ALLYL-5-ISOPROPYL-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$NAME: 5-ALLYL-5-ISOPROPYL-BARBITURIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H14N2O3
CH$EXACT_MASS: 210.10044
CH$SMILES: C=CCC(C(C)C)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
CH$LINK: INCHIKEY
UORJNBVJVRLXMQ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID8022616
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: splash10-014l-9600000000-9ab2ab6ff36ccb20312f
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
26 1.4 14
27 8.2 82
28 39.1 391
29 3 30
30 7.8 78
31 1.9 19
32 1 10
33 0.24 2
36 1.4 14
37 3.8 38
38 6.1 61
39 4.41 44
40 8.4 84
41 67.5 675
42 11.8 118
43 2.42 24
44 12.4 124
45 1.1 11
49 1.3 13
50 0.44 4
51 8.2 82
52 10 100
53 23.1 231
54 0.72 7
55 10 100
56 3 30
57 1.9 19
58 0.01 0
59 0.4 4
61 1 10
62 1.3 13
63 0.14 1
64 1.8 18
65 3.9 39
66 3.4 34
67 0.07 1
68 5.2 52
69 4.4 44
70 5.4 54
71 0.12 1
75 1 10
76 1.4 14
77 5 50
78 0.49 5
79 12 120
80 6 60
81 11 110
82 0.44 4
83 4.1 41
84 1.4 14
85 1.3 13
86 0.09 1
91 2 20
92 0.4 4
93 1.6 16
94 0.19 2
95 2.4 24
96 14.7 147
97 20.7 207
98 0.36 4
99 1.4 14
100 0.4 4
102 0.2 2
103 0.07 1
104 0.4 4
105 1.1 11
106 9.4 94
107 0.26 3
108 5.4 54
109 6 60
110 1.9 19
111 0.13 1
112 3.1 31
113 0.9 9
114 0.4 4
121 0.09 1
122 2.4 24
123 1.8 18
124 41.9 419
125 0.54 5
126 4 40
127 1.4 14
128 1.9 19
129 0.09 1
136 0.9 9
137 1.1 11
138 1.4 14
139 0.21 2
140 2.4 24
141 3.4 34
142 1.1 11
143 0.04 0
148 1 10
149 1.8 18
150 2.7 27
151 0.39 4
152 1.8 18
153 12 120
154 2.9 29
155 0.42 4
156 1.4 14
157 0.8 8
167 99.99 999
168 3.52 35
169 21 210
170 2.9 29
171 1 10
192 0.14 1
193 0.4 4
194 0.5 5
195 15.4 154
196 0.24 2
197 1 10
210 2 20
211 1.1 11
212 0.4 4
//