MassBank Record: OUF00350



 D-(+)-Melezitose; GC-EI-TOF; MS; n TMS; RT:1206.690 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00350
RECORD_TITLE: D-(+)-Melezitose; GC-EI-TOF; MS; n TMS; RT:1206.690 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$NAME: D-Melezitose CH$NAME: D-(+)-Melezitose 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]1O[C@@H]([C@H](O)3)[C@@](CO)(O[C@H](CO)3)O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2 CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1 CH$LINK: CAS 597-12-6 CH$LINK: CHEBI 6731 CH$LINK: CHEMSPIDER 83787 CH$LINK: KEGG C08243 CH$LINK: PUBCHEM 92817 CH$LINK: INCHIKEY QWIZNVHXZXRPDR-WSCXOGSTSA-N
AC$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 3439.548 AC$CHROMATOGRAPHY: RETENTION_TIME 1206.690 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0i00-0942000000-954027bc20a552c3a083 PK$NUM_PEAK: 255 PK$PEAK: m/z int. rel.int. 85 26 26 86 19 19 87 31 31 88 30 30 89 51 51 90 9 9 91 3 3 93 12 12 95 18 18 96 16 16 97 23 23 98 8 8 99 40 40 101 86 86 102 3 3 103 999 999 104 57 57 105 68 68 106 1 1 107 1 1 109 105 105 110 23 23 111 12 12 112 4 4 113 59 59 114 16 16 115 52 52 116 40 40 117 214 214 118 3 3 119 17 17 121 12 12 124 6 6 125 10 10 126 5 5 127 48 48 128 9 9 129 503 503 130 110 110 131 116 116 132 21 21 133 152 152 134 19 19 135 16 16 136 1 1 137 12 12 140 19 19 141 29 29 142 27 27 143 106 106 144 9 9 145 17 17 146 15 15 147 778 778 148 118 118 149 79 79 150 4 4 151 12 12 152 6 6 153 29 29 154 26 26 155 137 137 156 22 22 157 86 86 158 6 6 159 13 13 160 3 3 161 7 7 162 1 1 163 31 31 166 1 1 167 20 20 168 34 34 169 660 660 170 101 101 171 34 34 172 16 16 173 8 8 174 7 7 175 20 20 180 6 6 181 15 15 182 3 3 183 90 90 184 13 13 185 28 28 186 10 10 188 4 4 189 81 81 190 16 16 191 206 206 192 58 58 193 4 4 194 1 1 196 5 5 197 12 12 198 5 5 199 49 49 200 1 1 201 6 6 202 12 12 203 58 58 204 382 382 205 126 126 206 35 35 207 20 20 209 5 5 211 12 12 214 5 5 215 14 14 216 27 27 217 683 683 218 158 158 219 84 84 220 3 3 221 38 38 222 14 14 223 9 9 224 1 1 229 25 25 230 20 20 231 69 69 232 44 44 233 22 22 234 3 3 235 1 1 236 1 1 237 9 9 238 5 5 240 1 1 241 1 1 242 19 19 243 156 156 244 34 34 245 53 53 247 8 8 248 18 18 250 7 7 251 1 1 252 10 10 253 3 3 254 3 3 255 11 11 257 52 52 258 16 16 259 4 4 260 8 8 262 11 11 263 25 25 268 9 9 269 2 2 270 1 1 271 204 204 272 84 84 273 30 30 275 13 13 276 9 9 280 11 11 281 8 8 283 2 2 284 8 8 285 10 10 286 3 3 287 4 4 288 13 13 289 14 14 290 7 7 291 12 12 292 13 13 293 10 10 297 2 2 299 5 5 302 4 4 303 2 2 304 5 5 305 41 41 306 12 12 309 7 7 310 7 7 311 8 8 313 14 14 318 22 22 319 36 36 320 29 29 321 2 2 322 10 10 325 3 3 326 2 2 328 3 3 329 1 1 331 39 39 332 6 6 333 24 24 334 7 7 335 11 11 338 4 4 340 1 1 344 2 2 345 17 17 346 25 25 347 3 3 349 5 5 350 9 9 351 1 1 353 1 1 358 4 4 359 6 6 361 931 931 362 267 267 363 168 168 364 37 37 365 14 14 366 6 6 371 7 7 374 5 5 375 6 6 378 2 2 380 1 1 381 1 1 383 3 3 387 4 4 389 3 3 391 6 6 393 1 1 394 7 7 395 4 4 396 10 10 400 2 2 404 2 2 406 4 4 408 4 4 412 1 1 415 3 3 417 1 1 422 8 8 435 10 10 436 4 4 451 46 46 452 12 12 453 5 5 454 12 12 455 4 4 464 3 3 469 1 1 470 1 1 474 1 1 476 7 7 477 3 3 478 9 9 479 7 7 480 10 10 482 1 1 484 1 1 488 3 3 490 4 4 //