MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP002041
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002041
RECORD_TITLE: 6-CHLORO-5-CYANO-3,4-DIHYDROPYRIMIDIN-4-ONE; 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$NAME: 6-CHLORO-5-CYANO-3,4-DIHYDROPYRIMIDIN-4-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H2ClN3O
CH$EXACT_MASS: 154.98864
CH$SMILES: N#CC(C(=O)1)=C(Cl)N=CN1
CH$IUPAC: InChI=1S/C5H2ClN3O/c6-4-3(1-7)5(10)9-2-8-4/h2H,(H,8,9,10)
CH$LINK: INCHIKEY
PEBPXXOYLASTAA-UHFFFAOYSA-N
AC$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: splash10-0a4l-8900000000-4d78ce7514559b18e7cc
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
35 2.8 28
36 16 160
37 1 10
38 1.81 18
39 4 40
40 1.9 19
41 1.4 14
43 0.11 1
47 11.1 111
48 3.6 36
49 3.5 35
50 0.42 4
51 4 40
53 1.1 11
55 1.2 12
57 0.17 2
62 4.4 44
63 4.7 47
64 10.4 104
65 0.86 9
66 1.8 18
67 4.8 48
73 1.3 13
76 0.46 5
77 5.3 53
82 1.2 12
85 21.4 214
86 0.12 1
87 5.2 52
92 3.2 32
93 82.4 824
94 0.45 5
99 3.9 39
100 2.9 29
101 1.3 13
111 0.11 1
120 11.1 111
127 39.1 391
128 15.1 151
129 1.35 14
130 5.2 52
137 1.6 16
149 1.6 16
155 99.99 999
156 8.2 82
157 38.6 386
158 2.7 27
//
system version 2.2.6-SNAPSHOT