MassBank Record: OUF00153



 D-(+)-Raffinose; GC-EI-TOF; MS; n TMS; RT:1179.948 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00153
RECORD_TITLE: D-(+)-Raffinose; GC-EI-TOF; MS; n TMS; RT:1179.948 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$NAME: D-(+)-Raffinose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C18H32O16 CH$EXACT_MASS: 504.16903 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1 CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1 CH$LINK: CAS 512-69-6 CH$LINK: CHEBI 397485 CH$LINK: CHEMSPIDER 10102 CH$LINK: PUBCHEM 10542 CH$LINK: INCHIKEY MUPFEKGTMRGPLJ-ZQSKZDJDSA-N CH$LINK: COMPTOX DTXSID8041111
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$CHROMATOGRAPHY: RETENTION_INDEX 3350.883 AC$CHROMATOGRAPHY: RETENTION_TIME 1179.948 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0i00-0952000000-2e1f6e2667f38f91425f PK$NUM_PEAK: 294 PK$PEAK: m/z int. rel.int. 85 42 42 86 6 6 87 21 21 88 17 17 89 46 46 90 4 4 91 5 5 92 1 1 93 3 3 94 2 2 95 9 9 96 2 2 97 23 23 98 5 5 99 25 25 100 4 4 101 74 74 102 22 22 103 786 786 104 77 77 105 37 37 106 2 2 107 3 3 108 1 1 109 57 57 110 5 5 111 22 22 112 4 4 113 36 36 114 11 11 115 33 33 116 38 38 117 178 178 118 23 23 119 24 24 120 3 3 121 3 3 122 1 1 123 3 3 125 9 9 126 3 3 127 27 27 128 8 8 129 862 862 130 115 115 131 121 121 132 19 19 133 161 161 134 25 25 135 20 20 136 2 2 137 2 2 138 1 1 139 21 21 140 6 6 141 33 33 142 33 33 143 128 128 144 20 20 145 37 37 146 8 8 147 792 792 148 133 133 149 118 118 150 16 16 151 14 14 152 3 3 153 21 21 154 10 10 155 107 107 156 22 22 157 129 129 158 20 20 159 23 23 160 4 4 161 28 28 162 4 4 163 21 21 164 4 4 165 2 2 166 2 2 167 13 13 168 3 3 169 525 525 170 85 85 171 68 68 172 12 12 173 24 24 174 7 7 175 22 22 176 4 4 177 27 27 178 6 6 179 4 4 180 1 1 181 12 12 182 4 4 183 34 34 184 5 5 185 11 11 186 2 2 187 11 11 188 2 2 189 108 108 190 36 36 191 200 200 192 38 38 193 21 21 194 4 4 195 5 5 196 3 3 197 6 6 198 1 1 199 25 25 200 4 4 201 15 15 202 6 6 203 54 54 204 644 644 205 173 173 206 72 72 207 28 28 208 6 6 209 2 2 211 3 3 212 1 1 213 4 4 214 1 1 215 38 38 216 15 15 217 999 999 218 240 240 219 115 115 220 21 21 221 46 46 222 10 10 223 8 8 224 1 1 225 3 3 227 15 15 228 5 5 229 46 46 230 66 66 231 63 63 232 22 22 233 19 19 234 6 6 235 3 3 236 1 1 237 1 1 239 3 3 240 1 1 241 16 16 242 8 8 243 180 180 244 58 58 245 59 59 246 16 16 247 18 18 248 4 4 249 3 3 250 1 1 251 1 1 252 1 1 253 1 1 254 1 1 255 9 9 256 5 5 257 61 61 258 17 17 259 24 24 260 8 8 261 4 4 262 2 2 263 4 4 264 1 1 265 10 10 266 2 2 267 2 2 268 1 1 269 2 2 270 3 3 271 179 179 272 50 50 273 41 41 274 11 11 275 7 7 276 2 2 277 4 4 278 4 4 279 3 3 280 2 2 281 1 1 282 1 1 283 2 2 284 1 1 285 3 3 286 1 1 287 1 1 288 3 3 289 16 16 290 5 5 291 28 28 292 11 11 293 11 11 294 3 3 295 1 1 296 2 2 297 1 1 301 1 1 302 1 1 303 6 6 304 8 8 305 29 29 306 15 15 307 11 11 308 3 3 311 1 1 312 1 1 313 1 1 316 1 1 317 20 20 318 13 13 319 58 58 320 33 33 321 16 16 322 6 6 323 1 1 325 1 1 329 1 1 330 1 1 331 24 24 332 20 20 333 15 15 334 7 7 335 3 3 336 1 1 339 1 1 345 8 8 346 4 4 347 7 7 348 3 3 349 2 2 359 2 2 360 14 14 361 778 778 362 275 275 363 142 142 364 41 41 365 14 14 366 4 4 367 1 1 375 1 1 378 1 1 379 1 1 381 1 1 391 2 2 393 1 1 395 1 1 396 1 1 400 1 1 402 1 1 403 1 1 405 1 1 406 2 2 407 1 1 408 1 1 410 1 1 413 1 1 414 1 1 415 1 1 419 1 1 420 1 1 421 1 1 431 1 1 435 4 4 436 14 14 437 142 142 438 84 84 439 44 44 440 14 14 441 3 3 449 1 1 450 22 22 451 105 105 452 61 61 453 29 29 454 11 11 455 2 2 464 1 1 466 1 1 467 3 3 468 1 1 481 1 1 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)