MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003839
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003839
RECORD_TITLE: 5-ETHYL-5-(1-METHYLBUTYL)-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$NAME: 5-ETHYL-5-(1-METHYLBUTYL)-BARBITURIC ACID
CH$NAME: PENTOBARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H18N2O3
CH$EXACT_MASS: 226.13174
CH$SMILES: CCCC(C)C(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C11H18N2O3/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
CH$LINK: INCHIKEY
WEXRUCMBJFQVBZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID7023435
AC$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-5900000000-08245bcc95f52792c863
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
39 7.4 74
40 2.3 23
41 22.7 227
42 0.51 5
43 30.3 303
44 3.9 39
52 1.1 11
53 0.39 4
54 1.9 19
55 10.9 109
56 2.2 22
57 0.13 1
65 1.2 12
66 1.2 12
67 3.1 31
68 0.19 2
69 6.9 69
70 3.1 31
71 7.9 79
72 0.12 1
79 1.1 11
80 1.7 17
81 1.4 14
82 0.09 1
83 1.9 19
84 1.4 14
85 2.4 24
94 0.14 1
95 1.4 14
96 1.4 14
97 3.6 36
98 0.69 7
109 0.9 9
110 0.9 9
112 3.5 35
113 0.19 2
114 1.2 12
127 1.3 13
128 1.4 14
140 0.09 1
141 55.8 558
142 4.2 42
143 1.1 11
154 0.09 1
155 6.9 69
156 99.99 999
157 22.2 222
158 0.27 3
197 4.9 49
198 1.1 11
226 1.1 11
//