MassBank Record: KZ000263



 S-Adenosyl-L-methionine; GC-EI-TOF; MS; 3 TMS; BP:236 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000263
RECORD_TITLE: S-Adenosyl-L-methionine; GC-EI-TOF; MS; 3 TMS; BP:236
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, 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 //

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