MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011629
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011629
RECORD_TITLE: 5,5'-DIETHYL-BARBITURIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA
CH$NAME: 5,5'-DIETHYL-BARBITURIC ACID
CH$NAME: BARBITAL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12N2O3
CH$EXACT_MASS: 184.08479
CH$SMILES: CCC(CC)(C(=O)1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C8H12N2O3/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: INCHIKEY
FTOAOBMCPZCFFF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID5022643
AC$INSTRUMENT: HITACHI M-2500
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: splash10-0a4u-5900000000-497f9ee367181a6df30a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
26 2.4 24
27 13.2 132
28 4.08 41
29 15.51 155
30 1.23 12
38 1.72 17
39 23.56 236
40 3.51 35
41 26.69 267
42 4.51 45
43 4.01 40
44 8.08 81
51 1.19 12
52 1.81 18
53 7.08 71
54 7.14 71
55 40.04 400
56 6.89 69
57 2.36 24
67 1.7 17
68 1.46 15
69 5.62 56
70 3.66 37
80 1 10
83 7.99 80
84 1.07 11
85 3.05 31
94 2.01 20
98 10.57 106
112 12.88 129
113 1.78 18
126 1.42 14
141 81.38 814
142 7.94 79
155 51.23 512
156 99.99 999
157 20.84 208
158 2.34 23
166 1.28 13
169 1.06 11
183 1.86 19
185 53.69 537
186 35.1 351
187 3.77 38
//