MassBank Record: KZ000244



 Melibiose; GC-EI-TOF; MS; 8 TMS; BP:204 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000244
RECORD_TITLE: Melibiose; GC-EI-TOF; MS; 8 TMS; BP:204
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_01595_P000057

CH$NAME: Melibiose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C12H22O11 CH$EXACT_MASS: 342.11621 CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)C(O)2)1 CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8+,9-,10-,11?,12+/m1/s1 CH$LINK: CAS 585-99-9 CH$LINK: KEGG C05402 CH$LINK: INCHIKEY DLRVVLDZNNYCBX-ABXHMFFYSA-N
AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies AC$INSTRUMENT_TYPE: GC-EI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 2730.2 AC$CHROMATOGRAPHY: RETENTION_TIME 1139.41 sec
MS$FOCUSED_ION: BASE_PEAK 204 MS$FOCUSED_ION: DERIVATIVE_TYPE 8 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0uxr-0941000000-58f859df76fe1e87b22a PK$NUM_PEAK: 298 PK$PEAK: m/z int. rel.int. 82 17 17 83 13 13 85 25 25 86 13 13 87 20 20 88 9 9 89 194 194 90 19 19 91 10 10 92 1 1 93 1 1 94 3 3 95 5 5 96 3 3 97 16 16 98 6 6 99 24 24 100 73 73 101 156 156 102 58 58 103 721 721 104 74 74 105 126 126 106 13 13 107 6 6 108 2 2 109 22 22 110 4 4 111 13 13 112 7 7 113 32 32 114 30 30 115 35 35 116 82 82 117 255 255 118 30 30 119 23 23 120 3 3 121 2 2 122 1 1 123 2 2 124 2 2 125 5 5 126 5 5 127 24 24 128 18 18 129 624 624 130 102 102 131 117 117 132 19 19 133 154 154 134 23 23 135 14 14 136 2 2 137 1 1 138 2 2 139 9 9 140 5 5 141 18 18 142 31 31 143 96 96 144 16 16 145 36 36 146 8 8 147 828 828 148 139 139 149 92 92 150 12 12 151 7 7 152 3 3 153 11 11 154 6 6 155 90 90 156 20 20 157 85 85 158 23 23 159 16 16 160 461 461 161 193 193 162 39 39 163 37 37 164 6 6 165 3 3 166 1 1 167 4 4 168 6 6 169 327 327 170 53 53 171 32 32 172 7 7 173 18 18 174 9 9 175 13 13 176 3 3 177 11 11 178 2 2 179 2 2 180 2 2 181 4 4 182 2 2 183 11 11 184 3 3 185 4 4 186 7 7 187 9 9 188 4 4 189 88 88 190 30 30 191 180 180 192 33 33 193 16 16 194 3 3 195 2 2 196 3 3 197 3 3 198 3 3 199 9 9 200 5 5 201 6 6 202 4 4 203 42 42 204 999 999 205 237 237 206 97 97 207 24 24 208 5 5 209 2 2 210 5 5 211 2 2 212 1 1 213 2 2 214 2 2 215 12 12 216 24 24 217 423 423 218 118 118 219 54 54 220 11 11 221 27 27 222 7 7 223 5 5 224 1 1 225 1 1 226 1 1 227 11 11 228 21 21 229 39 39 230 23 23 231 56 56 232 19 19 233 30 30 234 12 12 235 6 6 236 1 1 237 1 1 238 1 1 239 2 2 240 3 3 241 17 17 242 10 10 243 171 171 244 55 55 245 51 51 246 31 31 247 30 30 248 8 8 249 4 4 250 1 1 251 1 1 252 1 1 253 1 1 254 2 2 255 6 6 256 8 8 257 15 15 258 6 6 259 39 39 260 12 12 261 7 7 262 20 20 263 9 9 264 3 3 265 9 9 266 3 3 267 2 2 268 6 6 269 14 14 270 10 10 271 204 204 272 50 50 273 32 32 274 26 26 275 17 17 276 15 15 277 14 14 278 7 7 279 6 6 280 2 2 281 1 1 283 1 1 285 1 1 286 2 2 287 2 2 288 2 2 289 7 7 290 3 3 291 50 50 292 16 16 293 10 10 294 2 2 295 1 1 297 1 1 300 25 25 301 8 8 302 5 5 303 4 4 304 6 6 305 66 66 306 27 27 307 40 40 308 12 12 309 5 5 310 1 1 313 1 1 314 1 1 315 1 1 316 2 2 317 19 19 318 14 14 319 115 115 320 41 41 321 20 20 322 5 5 323 1 1 329 1 1 330 1 1 331 40 40 332 23 23 333 15 15 334 5 5 335 4 4 336 2 2 337 1 1 343 1 1 344 1 1 345 4 4 346 4 4 347 2 2 348 1 1 349 1 1 350 1 1 359 1 1 360 16 16 361 233 233 362 108 108 363 57 57 364 25 25 365 8 8 366 3 3 367 1 1 376 2 2 377 1 1 389 1 1 390 28 28 391 11 11 392 6 6 393 3 3 394 1 1 403 1 1 404 1 1 405 1 1 406 1 1 407 2 2 408 1 1 409 2 2 410 1 1 423 1 1 433 1 1 434 1 1 435 2 2 436 1 1 448 2 2 449 3 3 450 4 4 451 22 22 452 13 13 453 6 6 454 2 2 464 1 1 466 2 2 467 1 1 479 5 5 480 55 55 481 27 27 482 15 15 483 5 5 484 1 1 493 1 1 //

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