MassBank Record: OUF00490



 Xanthosine; GC-EI-TOF; MS; n TMS; RT:992.744 sec 
Mass Spectrum
Chemical Structure
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ACCESSION: OUF00490
RECORD_TITLE: Xanthosine; GC-EI-TOF; MS; n TMS; RT:992.744 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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$NAME: Xanthosine CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C10H12N4O6 CH$EXACT_MASS: 284.07568 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N2)c(n3)C(=O)NC(=O)2 CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 CH$LINK: CAS 146-80-5 CH$LINK: CHEMSPIDER 1152 CH$LINK: PUBCHEM 1189 CH$LINK: INCHIKEY UBORTCNDUKBEOP-UUOKFMHZSA-N
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$CHROMATOGRAPHY: RETENTION_INDEX 2656.784 AC$CHROMATOGRAPHY: RETENTION_TIME 992.744 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0032-0963000000-08e48347b76242e521e6 PK$NUM_PEAK: 339 PK$PEAK: m/z int. rel.int. 85 41 41 86 33 33 87 35 35 88 12 12 89 67 67 90 8 8 91 6 6 92 6 6 93 5 5 94 6 6 95 13 13 96 7 7 97 30 30 98 19 19 99 52 52 100 148 148 101 118 118 102 36 36 103 585 585 104 58 58 105 36 36 106 5 5 107 5 5 108 3 3 109 8 8 110 8 8 111 42 42 112 14 14 113 57 57 114 16 16 115 121 121 116 63 63 117 155 155 118 22 22 119 29 29 120 6 6 121 4 4 122 4 4 123 6 6 124 8 8 125 13 13 126 18 18 127 31 31 128 15 15 129 194 194 130 33 33 131 184 184 132 45 45 133 213 213 134 35 35 135 28 28 136 8 8 137 6 6 138 12 12 139 8 8 140 11 11 141 25 25 142 33 33 143 89 89 144 34 34 145 38 38 146 19 19 147 999 999 148 161 161 149 114 114 150 16 16 151 10 10 152 8 8 153 21 21 154 7 7 155 12 12 156 13 13 157 52 52 158 69 69 159 23 23 160 11 11 161 8 8 162 2 2 163 7 7 164 8 8 165 7 7 166 23 23 167 9 9 168 10 10 169 118 118 170 23 23 171 22 22 172 15 15 173 15 15 174 18 18 175 10 10 176 5 5 177 8 8 178 6 6 179 5 5 180 8 8 181 8 8 182 6 6 183 6 6 184 6 6 185 7 7 186 4 4 187 6 6 188 6 6 189 40 40 190 13 13 191 25 25 192 10 10 193 9 9 194 9 9 195 5 5 196 3 3 197 5 5 198 4 4 199 4 4 200 2 2 201 5 5 202 3 3 203 9 9 204 14 14 205 10 10 206 12 12 207 34 34 208 14 14 209 32 32 210 9 9 211 7 7 212 3 3 213 1 1 214 2 2 215 17 17 216 7 7 217 336 336 218 77 77 219 41 41 220 11 11 221 11 11 222 11 11 223 14 14 224 9 9 225 6 6 226 2 2 227 2 2 228 2 2 229 14 14 230 569 569 231 141 141 232 64 64 233 15 15 234 9 9 235 7 7 236 5 5 237 18 18 238 17 17 239 9 9 240 6 6 241 3 3 242 2 2 243 158 158 244 47 47 245 486 486 246 114 114 247 51 51 248 11 11 249 6 6 250 4 4 251 6 6 252 10 10 253 5 5 254 5 5 255 2 2 256 2 2 257 15 15 258 42 42 259 108 108 260 31 31 261 14 14 262 3 3 263 3 3 264 4 4 265 46 46 266 20 20 267 10 10 268 4 4 269 3 3 270 1 1 271 1 1 273 1 1 275 1 1 276 1 1 277 4 4 278 4 4 279 22 22 280 18 18 281 217 217 282 80 80 283 42 42 284 12 12 285 4 4 286 1 1 287 1 1 288 1 1 289 2 2 291 4 4 292 4 4 293 6 6 294 11 11 295 57 57 296 41 41 297 171 171 298 50 50 299 21 21 300 5 5 301 3 3 302 2 2 303 1 1 304 2 2 305 3 3 306 2 2 307 8 8 308 5 5 309 12 12 310 8 8 311 4 4 312 2 2 313 1 1 314 1 1 316 1 1 317 1 1 318 2 2 319 5 5 320 6 6 321 17 17 322 9 9 323 9 9 324 22 22 325 658 658 326 194 194 327 77 77 328 16 16 329 4 4 330 1 1 331 2 2 332 1 1 333 4 4 334 2 2 335 4 4 336 6 6 337 6 6 338 4 4 339 5 5 340 2 2 341 1 1 347 3 3 348 35 35 349 14 14 350 8 8 351 5 5 352 5 5 353 30 30 354 19 19 355 11 11 356 4 4 357 2 2 362 1 1 363 1 1 364 1 1 365 2 2 366 2 2 367 16 16 368 57 57 369 220 220 370 93 93 371 43 43 372 13 13 373 4 4 374 1 1 375 2 2 376 2 2 377 1 1 380 1 1 381 3 3 382 3 3 383 2 2 384 2 2 385 1 1 393 1 1 394 3 3 395 21 21 396 12 12 397 10 10 398 6 6 399 3 3 400 2 2 409 4 4 410 11 11 411 47 47 412 23 23 413 11 11 414 4 4 415 1 1 422 2 2 423 12 12 424 8 8 425 6 6 426 14 14 427 9 9 428 4 4 429 1 1 430 1 1 435 1 1 436 1 1 437 1 1 438 1 1 439 1 1 440 1 1 442 1 1 443 1 1 449 3 3 450 1 1 451 4 4 452 2 2 459 1 1 464 3 3 465 5 5 466 3 3 467 2 2 468 1 1 481 1 1 482 3 3 483 8 8 484 6 6 485 4 4 486 2 2 487 1 1 488 1 1 497 1 1 498 2 2 499 1 1 //