MassBank Record: MSBNK-RIKEN-PR010205
ACCESSION: MSBNK-RIKEN-PR010205
RECORD_TITLE: 3-Methyladenine; GC-EI-TOF; MS; 1 TMS; BP:206
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: 3-Methyladenine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H7N5
CH$EXACT_MASS: 149.07015
CH$SMILES: CN(C=1)C(=N2)C(N=C2)=C(N)N1
CH$IUPAC: InChI=1S/C6H7N5/c1-11-3-10-5(7)4-6(11)9-2-8-4/h2-3H,7H2,1H3
CH$LINK: CAS
5142-23-4
CH$LINK: CHEBI
1590
CH$LINK: KEGG
C00913
CH$LINK: NIKKAJI
J80.961F
CH$LINK: PUBCHEM 4168
CH$LINK: INCHIKEY
FSASIHFSFGAIJM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID80199406
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$CHROMATOGRAPHY: RETENTION_INDEX 2029.7
AC$CHROMATOGRAPHY: RETENTION_TIME 520.765 sec
MS$FOCUSED_ION: BASE_PEAK 206
MS$FOCUSED_ION: DERIVATIVE_FORM C9H17N5Si
MS$FOCUSED_ION: DERIVATIVE_MASS 223.12532
MS$FOCUSED_ION: DERIVATIVE_TYPE 1 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0ab9-9760000000-e3d1a7f774e6bfb718ae
PK$NUM_PEAK: 213
PK$PEAK: m/z int. rel.int.
60 30 30
61 8 8
62 3 3
63 1 1
64 12 12
65 32 32
66 77 77
67 157 157
68 14 14
69 48 48
70 92 92
71 40 40
72 49 49
73 488 488
74 119 119
75 16 16
76 5 5
77 15 15
78 10 10
79 58 58
80 23 23
81 28 28
82 30 30
83 34 34
84 364 364
85 114 114
86 40 40
87 9 9
88 17 17
89 4 4
90 2 2
91 5 5
92 18 18
93 34 34
94 152 152
95 74 74
96 54 54
97 23 23
98 32 32
99 83 83
100 28 28
101 10 10
102 2 2
103 42 42
104 3 3
105 2 2
106 9 9
107 21 21
108 17 17
109 18 18
110 21 21
111 213 213
112 27 27
113 30 30
114 6 6
115 8 8
116 2 2
118 1 1
119 12 12
120 10 10
121 88 88
122 128 128
123 32 32
124 21 21
125 35 35
126 9 9
127 4 4
128 1 1
129 1 1
130 1 1
132 2 2
133 7 7
134 13 13
135 19 19
136 26 26
137 16 16
138 80 80
139 13 13
140 6 6
141 2 2
142 1 1
143 1 1
144 1 1
145 1 1
146 2 2
147 6 6
148 19 19
149 58 58
150 21 21
151 27 27
152 81 81
153 14 14
154 5 5
155 1 1
156 1 1
157 1 1
159 1 1
160 3 3
161 6 6
162 12 12
163 11 11
164 16 16
165 26 26
166 12 12
167 4 4
168 2 2
169 1 1
170 1 1
171 1 1
172 1 1
173 1 1
174 4 4
175 7 7
176 130 130
177 28 28
178 21 21
179 293 293
180 54 54
181 16 16
182 3 3
183 1 1
184 1 1
185 1 1
186 1 1
187 1 1
188 2 2
189 12 12
190 31 31
191 15 15
192 6 6
193 14 14
194 21 21
195 6 6
196 3 3
197 2 2
198 1 1
199 1 1
200 1 1
202 1 1
203 2 2
204 14 14
205 119 119
206 999 999
207 167 167
208 46 46
209 5 5
210 1 1
211 2 2
212 2 2
213 2 2
214 2 2
215 2 2
216 1 1
217 2 2
218 2 2
219 2 2
220 51 51
221 357 357
222 64 64
223 17 17
224 3 3
225 1 1
226 1 1
227 1 1
238 1 1
239 1 1
241 1 1
246 1 1
247 1 1
248 1 1
250 1 1
266 1 1
278 1 1
308 1 1
313 1 1
320 1 1
337 1 1
352 1 1
353 1 1
355 1 1
357 1 1
361 1 1
368 1 1
388 1 1
393 1 1
403 1 1
426 1 1
460 1 1
463 1 1
490 1 1
498 1 1
510 1 1
524 1 1
526 1 1
550 1 1
558 1 1
576 1 1
583 1 1
586 1 1
594 1 1
596 1 1
598 1 1
656 1 1
668 1 1
675 1 1
708 1 1
717 1 1
727 1 1
729 1 1
739 1 1
742 1 1
765 1 1
771 1 1
//
system version 2.2.6-SNAPSHOT