MassBank Record: MSBNK-Kazusa-KZ000263
ACCESSION: MSBNK-Kazusa-KZ000263
RECORD_TITLE: S-Adenosyl-L-methionine; GC-EI-TOF; MS; 3 TMS; BP:236
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01659_P000168
CH$NAME: S-Adenosyl-L-methionine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C15H22N6O5S
CH$EXACT_MASS: 398.13724
CH$SMILES: [O-1]C(=O)C(N)CC[S+1](C)CC(O1)C(O)C(O)C1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1
CH$LINK: CAS
29908-03-0
CH$LINK: KEGG
C00019
CH$LINK: INCHIKEY
MEFKEPWMEQBLKI-AIRLBKTGSA-N
CH$LINK: COMPTOX
DTXSID6032019
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 3090.2
AC$CHROMATOGRAPHY: RETENTION_TIME 1271.46 sec
MS$FOCUSED_ION: BASE_PEAK 236
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-000i-1940000000-2fc7534f072c860bff15
PK$NUM_PEAK: 246
PK$PEAK: m/z int. rel.int.
82 13 13
83 30 30
84 130 130
85 97 97
86 31 31
87 81 81
88 12 12
89 22 22
90 10 10
91 16 16
92 10 10
93 9 9
94 7 7
95 16 16
96 12 12
97 38 38
98 16 16
99 93 93
100 28 28
101 94 94
102 18 18
103 108 108
104 9 9
105 60 60
106 9 9
107 11 11
108 17 17
109 49 49
110 14 14
111 86 86
112 14 14
113 28 28
114 9 9
115 60 60
116 43 43
117 38 38
118 9 9
119 31 31
120 7 7
121 9 9
122 8 8
123 16 16
124 10 10
125 14 14
126 10 10
127 38 38
128 8 8
129 215 215
130 30 30
131 61 61
132 15 15
133 83 83
134 15 15
135 28 28
136 16 16
137 17 17
138 29 29
139 7 7
140 8 8
141 22 22
142 46 46
143 84 84
144 15 15
145 24 24
146 7 7
147 263 263
148 46 46
149 51 51
150 15 15
151 15 15
152 7 7
153 12 12
154 5 5
155 11 11
156 6 6
157 22 22
158 8 8
159 8 8
160 4 4
161 8 8
162 22 22
163 12 12
164 23 23
165 122 122
166 23 23
167 10 10
168 3 3
169 342 342
170 54 54
171 37 37
172 7 7
173 23 23
174 7 7
175 508 508
176 92 92
177 56 56
178 13 13
179 13 13
180 29 29
181 11 11
182 4 4
183 2 2
184 3 3
185 4 4
186 2 2
187 4 4
188 657 657
189 113 113
190 73 73
191 38 38
192 331 331
193 56 56
194 17 17
195 3 3
196 2 2
197 1 1
198 1 1
199 2 2
200 2 2
201 13 13
202 4 4
203 4 4
204 23 23
205 13 13
206 74 74
207 116 116
208 192 192
209 42 42
210 11 11
211 2 2
212 1 1
214 1 1
215 8 8
216 7 7
217 59 59
218 20 20
219 15 15
220 17 17
221 7 7
222 3 3
223 3 3
224 1 1
225 1 1
226 1 1
227 1 1
228 1 1
229 2 2
230 9 9
231 11 11
232 7 7
233 5 5
234 18 18
235 16 16
236 999 999
237 178 178
238 53 53
239 8 8
240 1 1
241 1 1
242 1 1
243 22 22
244 7 7
245 89 89
246 25 25
247 10 10
248 7 7
249 4 4
250 3 3
251 2 2
252 2 2
253 1 1
254 1 1
257 1 1
258 8 8
259 8 8
260 5 5
261 3 3
262 8 8
263 4 4
264 28 28
265 8 8
266 6 6
267 1 1
268 1 1
274 2 2
276 2 2
277 3 3
278 15 15
279 10 10
280 36 36
281 9 9
282 4 4
286 1 1
287 1 1
288 1 1
289 11 11
290 5 5
291 7 7
292 3 3
293 1 1
294 3 3
295 1 1
304 1 1
305 3 3
306 21 21
307 7 7
308 5 5
309 1 1
310 1 1
320 2 2
321 1 1
322 9 9
323 2 2
324 1 1
332 1 1
333 2 2
334 15 15
335 5 5
336 3 3
337 4 4
338 12 12
339 3 3
340 1 1
348 1 1
350 1 1
360 1 1
362 1 1
375 1 1
376 7 7
377 2 2
378 2 2
394 1 1
408 2 2
409 1 1
410 1 1
423 1 1
440 1 1
465 2 2
466 6 6
467 3 3
468 1 1
496 1 1
497 13 13
498 32 32
499 17 17
500 8 8
//