MassBank Record: MSBNK-RIKEN-PR010025
ACCESSION: MSBNK-RIKEN-PR010025
RECORD_TITLE: S-Adenosyl-L-methionine; GC-EI-TOF; MS; 3 TMS; BP:73
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$NAME: S-Adenosyl-L-methionine
CH$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$LINK: CAS
24346-00-7
CH$LINK: NIKKAJI
J262.531H
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$CHROMATOGRAPHY: RETENTION_INDEX 2794.3
AC$CHROMATOGRAPHY: RETENTION_TIME 615.618 sec
MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C24H46N6O5SSi3
MS$FOCUSED_ION: DERIVATIVE_MASS 614.25582
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00dr-9840000000-d09d61bc560316211f32
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
60 6 6
61 170 170
62 6 6
63 8 8
64 1 1
65 3 3
66 3 3
67 5 5
69 7 7
70 8 8
71 8 8
72 14 14
73 999 999
74 92 92
75 77 77
76 6 6
77 11 11
78 1 1
79 5 5
80 2 2
81 9 9
82 2 2
83 6 6
84 28 28
85 22 22
86 7 7
87 19 19
88 2 2
89 5 5
90 1 1
91 3 3
92 1 1
93 2 2
94 1 1
95 3 3
96 2 2
97 10 10
98 4 4
99 22 22
100 7 7
101 24 24
102 4 4
103 31 31
104 2 2
105 15 15
106 2 2
107 2 2
108 3 3
109 8 8
110 3 3
111 20 20
112 3 3
113 7 7
114 2 2
115 14 14
116 11 11
117 9 9
118 2 2
119 8 8
120 2 2
121 2 2
122 2 2
123 4 4
124 2 2
125 3 3
126 2 2
127 10 10
128 2 2
129 60 60
130 8 8
131 15 15
132 4 4
133 20 20
134 4 4
135 6 6
136 4 4
137 4 4
138 7 7
139 2 2
140 2 2
141 6 6
142 16 16
143 23 23
144 4 4
145 6 6
146 2 2
147 70 70
148 12 12
149 13 13
150 4 4
151 4 4
152 2 2
153 3 3
154 1 1
155 3 3
156 2 2
157 5 5
158 2 2
159 2 2
160 1 1
161 2 2
162 5 5
163 3 3
164 6 6
165 30 30
166 6 6
167 2 2
168 1 1
169 130 130
170 19 19
171 12 12
172 2 2
173 6 6
174 2 2
175 185 185
176 34 34
177 20 20
178 3 3
179 3 3
180 8 8
181 3 3
182 1 1
185 1 1
187 1 1
188 266 266
189 44 44
190 27 27
191 10 10
192 92 92
193 15 15
194 4 4
201 3 3
202 1 1
203 1 1
204 7 7
205 3 3
206 22 22
207 38 38
208 64 64
209 14 14
210 3 3
215 2 2
216 1 1
217 17 17
218 5 5
219 4 4
220 5 5
221 1 1
222 1 1
229 1 1
230 2 2
231 3 3
232 2 2
233 1 1
234 5 5
235 3 3
236 337 337
237 60 60
238 17 17
239 2 2
243 6 6
244 2 2
245 27 27
246 7 7
247 3 3
248 1 1
249 1 1
258 2 2
259 2 2
260 1 1
262 2 2
263 1 1
264 6 6
265 2 2
266 1 1
277 1 1
278 4 4
279 3 3
280 12 12
281 3 3
282 1 1
289 4 4
290 1 1
291 2 2
292 1 1
294 1 1
306 4 4
307 1 1
308 1 1
322 2 2
334 4 4
335 1 1
338 3 3
376 2 2
466 2 2
467 1 1
497 2 2
498 9 9
499 4 4
500 2 2
513 2 2
514 1 1
//