MassBank Record: MSBNK-Osaka_Univ-OUF00082
ACCESSION: MSBNK-Osaka_Univ-OUF00082
RECORD_TITLE: 5-Methylthioadenosine; GC-EI-TOF; MS; n TMS; RT:1034.275 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.
CH$NAME: 5-Methylthioadenosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C11H15N5O3S
CH$EXACT_MASS: 297.08956
CH$SMILES: CSC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
CH$LINK: CAS
2457-80-9
CH$LINK: CHEBI
17509
CH$LINK: CHEMSPIDER
388321
CH$LINK: KEGG
C00170
CH$LINK: PUBCHEM
CID:439176
CH$LINK: INCHIKEY
WUUGFSXJNOTRMR-IOSLPCCCSA-N
CH$LINK: COMPTOX
DTXSID20179308
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2801.016
AC$CHROMATOGRAPHY: RETENTION_TIME 1034.275 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-000i-0940000000-16b1106966ac98c7a107
PK$NUM_PEAK: 233
PK$PEAK: m/z int. rel.int.
85 76 76
86 25 25
87 74 74
88 10 10
89 20 20
90 8 8
91 14 14
92 7 7
93 9 9
94 6 6
95 14 14
96 10 10
97 35 35
98 14 14
99 76 76
100 24 24
101 76 76
102 15 15
103 98 98
104 9 9
105 52 52
106 9 9
107 10 10
108 12 12
109 32 32
110 11 11
111 69 69
112 11 11
113 22 22
114 8 8
115 48 48
116 38 38
117 33 33
118 8 8
119 28 28
120 7 7
121 8 8
122 7 7
123 14 14
124 9 9
125 12 12
126 9 9
127 37 37
128 7 7
129 166 166
130 25 25
131 52 52
132 15 15
133 77 77
134 14 14
135 26 26
136 15 15
137 15 15
138 26 26
139 7 7
140 7 7
141 19 19
142 42 42
143 78 78
144 14 14
145 24 24
146 7 7
147 225 225
148 40 40
149 48 48
150 14 14
151 14 14
152 7 7
153 12 12
154 5 5
155 10 10
156 6 6
157 19 19
158 8 8
159 8 8
160 4 4
161 7 7
162 20 20
163 12 12
164 21 21
165 103 103
166 25 25
167 9 9
168 3 3
169 353 353
170 56 56
171 38 38
172 8 8
173 22 22
174 8 8
175 516 516
176 96 96
177 57 57
178 13 13
179 12 12
180 26 26
181 11 11
182 4 4
183 2 2
184 2 2
185 4 4
186 2 2
187 4 4
188 771 771
189 134 134
190 85 85
191 40 40
192 330 330
193 59 59
194 18 18
195 3 3
196 2 2
198 1 1
199 2 2
200 1 1
201 13 13
202 4 4
203 4 4
204 21 21
205 13 13
206 71 71
207 106 106
208 169 169
209 44 44
210 13 13
211 2 2
212 1 1
215 9 9
216 7 7
217 53 53
218 18 18
219 16 16
220 17 17
221 7 7
222 4 4
223 3 3
224 2 2
225 1 1
227 1 1
228 1 1
229 2 2
230 9 9
231 9 9
232 7 7
233 5 5
234 18 18
235 11 11
236 999 999
237 186 186
238 56 56
239 9 9
240 1 1
241 1 1
242 2 2
243 21 21
244 7 7
245 89 89
246 25 25
247 11 11
248 7 7
249 4 4
250 3 3
251 2 2
252 1 1
253 1 1
254 1 1
257 1 1
258 8 8
259 8 8
260 5 5
261 2 2
262 9 9
263 4 4
264 25 25
265 8 8
266 7 7
267 1 1
274 2 2
275 1 1
276 1 1
277 2 2
278 16 16
279 11 11
280 36 36
281 10 10
282 4 4
283 1 1
286 1 1
288 1 1
289 14 14
290 6 6
291 8 8
292 3 3
293 2 2
294 4 4
295 1 1
304 1 1
305 1 1
306 21 21
307 7 7
308 6 6
309 1 1
320 1 1
321 1 1
322 10 10
323 3 3
324 1 1
332 1 1
333 1 1
334 15 15
335 6 6
336 4 4
337 2 2
338 13 13
339 4 4
340 1 1
350 1 1
362 1 1
376 9 9
377 4 4
378 2 2
379 1 1
408 2 2
410 1 1
423 1 1
440 1 1
466 6 6
467 4 4
468 2 2
497 5 5
498 31 31
499 20 20
500 10 10
//
system version 2.2.8-SNAPSHOT