MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003875
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003875
RECORD_TITLE: 5-ALLYL-5-ISOBUTYL-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$NAME: 5-ALLYL-5-ISOBUTYL-BARBITURIC ACID
CH$NAME: BUTALBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H16N2O3
CH$EXACT_MASS: 224.11609
CH$SMILES: C=CCC(CC(C)C)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H16N2O3/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY
UZVHFVZFNXBMQJ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6022711
AC$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: splash10-014i-3900000000-b4be8a2b661834f34c86
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
38 0.3 3
39 10.4 104
40 1.9 19
41 3.89 39
42 3.9 39
43 8.9 89
44 3.3 33
45 0.04 0
50 0.3 3
51 1.5 15
52 3 30
53 0.55 6
54 2.9 29
55 5.6 56
56 3 30
57 0.51 5
58 0.5 5
59 0.1 1
63 0.2 2
64 0.01 0
65 2.4 24
66 1.9 19
67 6 60
68 0.19 2
69 2.8 28
70 2.7 27
71 0.3 3
73 0.03 0
77 1.5 15
78 1.3 13
79 1.8 18
80 0.33 3
81 2.3 23
82 1.6 16
83 1.3 13
84 0.11 1
85 0.1 1
90 0.1 1
91 1 10
92 0.09 1
93 1.1 11
94 2.2 22
95 3.9 39
96 0.45 5
97 11.4 114
98 8.5 85
99 1.1 11
100 0.07 1
106 2 20
107 0.9 9
108 3.4 34
109 0.18 2
110 1.7 17
111 1.6 16
112 1.7 17
113 0.01 0
120 0.5 5
121 0.9 9
122 1.6 16
123 0.23 2
124 15.9 159
125 1.9 19
126 1.1 11
127 0.01 0
136 0.8 8
137 0.4 4
138 2.7 27
139 0.08 1
140 0.9 9
141 10.9 109
142 1.8 18
143 0.03 0
149 0.6 6
150 0.9 9
151 1.9 19
152 0.09 1
153 6.9 69
154 0.9 9
155 0.9 9
156 0.01 0
163 0.1 1
164 0.2 2
165 1.1 11
166 0.01 0
167 66.9 669
168 99.99 999
169 11.4 114
170 0.17 2
171 0.5 5
172 0.1 1
179 0.1 1
180 0.04 0
181 17.1 171
182 4.9 49
183 3.5 35
184 0.14 1
185 0.3 3
186 0.1 1
195 0.3 3
196 0.04 0
208 0.1 1
209 3.4 34
210 0.8 8
211 0.01 0
223 0.2 2
224 0.2 2
225 0.1 1
//