MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004436
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004436
RECORD_TITLE: 5-SEC-BUTYL-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIONE; 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$NAME: 5-SEC-BUTYL-1,2,3,4-TETRAHYDROPYRIMIDINE-2,4-DIONE
CH$NAME: 5-SEC-BUTYLURACIL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H12N2O2
CH$EXACT_MASS: 168.08988
CH$SMILES: CCC(C)C(=C1)C(=O)NC(=O)N1
CH$IUPAC: InChI=1S/C8H12N2O2/c1-3-5(2)6-4-9-8(12)10-7(6)11/h4-5H,3H2,1-2H3,(H2,9,10,11,12)
CH$LINK: INCHIKEY
WJJQDMCCKSOEST-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70343052
AC$INSTRUMENT: MS-902
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: splash10-000j-9800000000-18dcfe704b4313881d40
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
36 2.1 21
37 0.6 6
38 1.6 16
39 1.56 16
40 3.5 35
41 20.2 202
42 4.1 41
43 0.11 1
44 3.6 36
50 1 10
51 2 20
52 0.25 3
53 7.1 71
54 8.7 87
55 3 30
56 0.08 1
57 0.3 3
62 0.2 2
63 0.4 4
64 0.03 0
65 1.6 16
66 1.9 19
67 5.8 58
68 1.47 15
69 5.4 54
70 1.8 18
71 0.5 5
76 0.04 0
76.5 0.8 8
77 0.8 8
78 1.1 11
79 0.07 1
80 3.4 34
81 3.1 31
82 7.3 73
83 0.06 1
84 0.3 3
92 0.4 4
93 0.2 2
94 0.05 1
95 0.6 6
96 58.2 582
97 3.6 36
98 0.03 0
108 0.4 4
109 0.3 3
110 6.7 67
111 0.06 1
112 0.3 3
113 0.7 7
114 0.3 3
122 0.02 0
123 0.6 6
124 0.5 5
125 3.8 38
126 0.35 4
127 0.2 2
137 0.2 2
138 0.5 5
139 99.99 999
140 10 100
141 0.8 8
151 0.5 5
152 0.02 0
153 9.8 98
158 0.8 8
167 0.7 7
168 1.88 19
169 1.9 19
170 0.2 2
//