MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003837
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003837
RECORD_TITLE: 5-ETHYL-5-ISOPENTYL-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$NAME: 5-ETHYL-5-ISOPENTYL-BARBITURIC ACID
CH$NAME: AMOBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H18N2O3
CH$EXACT_MASS: 226.13174
CH$SMILES: CC(C)CCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-11(6-5-7(2)3)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY
VIROVYVQCGLCII-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9020081
AC$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: splash10-0a4l-3900000000-4b439f0aa2820ea498c7
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
38 0.9 9
39 5.4 54
40 1.9 19
41 1.59 16
42 3.5 35
43 11.4 114
44 3.2 32
45 0.09 1
51 0.9 9
52 0.9 9
53 2.9 29
54 0.24 2
55 9.4 94
56 3.7 37
57 3.9 39
65 0.09 1
66 0.9 9
67 2.1 21
68 1.4 14
69 0.69 7
70 3.9 39
71 3.9 39
72 0.9 9
77 0.09 1
79 1.1 11
80 1.9 19
81 1.4 14
82 0.09 1
83 2.8 28
84 0.9 9
85 1.9 19
86 0.09 1
93 0.9 9
94 1.2 12
95 1 10
96 0.01 0
97 3.1 31
98 6.7 67
99 0.9 9
111 0.08 1
112 5.7 57
113 1.1 11
114 1.7 17
126 0.11 1
127 1.2 12
128 1.4 14
129 1.4 14
140 0.09 1
141 53.9 539
142 10.7 107
143 1.6 16
154 0.09 1
155 5.4 54
156 99.99 999
157 19.5 195
158 0.34 3
159 0.9 9
169 0.9 9
181 1.2 12
183 0.67 7
184 1.1 11
185 0.9 9
197 9.9 99
198 0.69 7
199 1.1 11
211 2.4 24
212 0.9 9
225 0.03 0
226 0.3 3
227 0.4 4
//