MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP004438
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP004438
RECORD_TITLE: 5-AMINO-2-MESYLPYRIMIDINE; 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$NAME: 5-AMINO-2-MESYLPYRIMIDINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H7N3O2S
CH$EXACT_MASS: 173.02590
CH$SMILES: Nc(c1)cnc(n1)S(C)(=O)=O
CH$IUPAC: InChI=1S/C5H7N3O2S/c1-11(9,10)5-7-2-4(6)3-8-5/h2-3H,6H2,1H3
CH$LINK: INCHIKEY
ZELVQVPQIRFOQU-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00338451
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$SPLASH: splash10-03xr-9400000000-349419601683188df522
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
36 1.8 18
38 2.9 29
39 10 100
40 4.69 47
41 32.7 327
42 8.1 81
43 7 70
44 0.19 2
45 5.7 57
46 2.1 21
47 1.6 16
48 0.3 3
49 0.3 3
50 0.3 3
51 1.1 11
52 0.43 4
53 7.6 76
54 2.8 28
55 14.9 149
56 0.55 6
57 1.5 15
58 0.2 2
59 0.4 4
60 0.08 1
62 0.2 2
63 5.7 57
64 10.4 104
65 0.21 2
66 17.1 171
67 99.99 999
68 8 80
69 0.21 2
70 0.7 7
71 0.9 9
72 0.6 6
73 0.03 0
74 0.5 5
75 0.6 6
76 0.3 3
77 0.09 1
78 0.2 2
79 5.3 53
80 0.9 9
81 0.13 1
82 21.4 214
83 49 490
84 2.8 28
85 0.05 1
87 0.4 4
90 0.2 2
91 0.2 2
93 0.08 1
94 54.1 541
95 6.3 63
96 0.8 8
97 0.05 1
98 0.3 3
99 0.5 5
102 0.4 4
103 0.04 0
104 0.6 6
106 0.6 6
108 1.1 11
109 0.4 4
110 86.7 867
111 94.9 949
112 6.1 61
113 0.05 1
115 1.4 14
120 0.2 2
122 0.5 5
123 0.02 0
124 1 10
125 0.4 4
126 0.5 5
136 0.02 0
137 0.2 2
138 0.2 2
139 2 20
141 0.4 4
142 1 10
143 0.03 0
145 0.3 3
149 0.18 2
150 0.2 2
152 0.2 2
153 0.3 3
158 0.33 3
159 0.2 2
160 0.2 2
167 0.4 4
173 5.92 59
174 6.7 67
175 3.7 37
176 0.4 4
//