MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003838
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003838
RECORD_TITLE: 5-(1-CYCLOHEPTENYL)-5-ETHYL-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$NAME: 5-(1-CYCLOHEPTENYL)-5-ETHYL-BARBITURIC ACID
CH$NAME: HEPTABARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H18N2O3
CH$EXACT_MASS: 250.13174
CH$SMILES: CCC(C(=O)2)(C(=O)NC(=O)N2)C(C1)=CCCCC1
CH$IUPAC: InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)
CH$LINK: INCHIKEY
PAZQYDJGLKSCSI-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10198927
AC$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: splash10-00di-7490000000-252904343000182d024d
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
39 4.9 49
40 1.8 18
41 7.9 79
42 0.19 2
43 1.9 19
44 2 20
50 0.9 9
51 0.21 2
52 1.9 19
53 4.7 47
54 2 20
55 0.49 5
56 0.9 9
63 0.9 9
64 0.9 9
65 0.35 4
66 2.9 29
67 6.7 67
68 1.9 19
69 0.19 2
70 1.9 19
77 5.9 59
78 2.4 24
79 1.09 11
80 2.9 29
81 12.9 129
82 1.9 19
83 0.09 1
91 4.9 49
92 1.9 19
93 7.1 71
94 0.39 4
95 6.8 68
96 1.4 14
97 1.9 19
98 0.39 4
103 1.9 19
104 0.9 9
105 2.7 27
112 0.19 2
117 1.1 11
118 0.9 9
119 1.1 11
121 0.14 1
122 1.9 19
123 0.9 9
124 0.9 9
129 0.09 1
132 0.9 9
133 1.6 16
134 0.9 9
135 0.19 2
136 1.9 19
141 18.9 189
142 1.9 19
150 0.19 2
153 0.9 9
155 4.7 47
156 1.9 19
157 0.29 3
160 1.6 16
161 2.9 29
162 0.9 9
164 0.09 1
165 0.9 9
167 1.6 16
178 2.6 26
179 0.24 2
193 1.4 14
204 0.9 9
205 0.9 9
207 0.09 1
221 99.99 999
222 14.9 149
223 2.4 24
249 0.14 1
250 1.4 14
//