MassBank Record: KZ000245



 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: KZ000245
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_P000059

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$CHROMATOGRAPHY: RETENTION_INDEX 2752.0 AC$CHROMATOGRAPHY: RETENTION_TIME 1145.86 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: splash10-0udi-0941000000-58d4fa7d40972e66a89d PK$NUM_PEAK: 267 PK$PEAK: m/z int. rel.int. 82 11 11 83 13 13 84 17 17 85 27 27 86 11 11 87 22 22 88 11 11 89 213 213 90 19 19 91 12 12 92 1 1 93 2 2 94 2 2 95 6 6 96 5 5 97 22 22 98 5 5 99 25 25 100 69 69 101 165 165 102 51 51 103 790 790 104 82 82 105 82 82 106 10 10 107 4 4 108 1 1 109 21 21 110 3 3 111 21 21 112 5 5 113 32 32 114 16 16 115 33 33 116 77 77 117 248 248 118 27 27 119 31 31 120 3 3 121 2 2 122 1 1 123 2 2 124 1 1 125 5 5 126 6 6 127 21 21 128 11 11 129 532 532 130 81 81 131 122 122 132 21 21 133 272 272 134 35 35 135 20 20 136 2 2 137 2 2 138 1 1 139 9 9 140 4 4 141 16 16 142 17 17 143 85 85 144 13 13 145 29 29 146 7 7 147 830 830 148 139 139 149 103 103 150 12 12 151 9 9 152 3 3 153 13 13 154 7 7 155 79 79 156 16 16 157 73 73 158 15 15 159 21 21 160 307 307 161 152 152 162 29 29 163 36 36 164 6 6 165 3 3 166 1 1 167 4 4 168 4 4 169 324 324 170 49 49 171 31 31 172 17 17 173 19 19 174 8 8 175 16 16 176 3 3 177 20 20 178 6 6 179 3 3 180 2 2 181 3 3 182 2 2 183 11 11 184 2 2 185 5 5 186 4 4 187 8 8 188 3 3 189 87 87 190 27 27 191 168 168 192 31 31 193 16 16 194 2 2 195 2 2 196 3 3 197 3 3 198 2 2 199 9 9 200 5 5 201 20 20 202 6 6 203 46 46 204 999 999 205 288 288 206 110 110 207 31 31 208 6 6 209 2 2 210 3 3 211 2 2 212 1 1 213 2 2 214 8 8 215 14 14 216 9 9 217 494 494 218 134 134 219 62 62 220 12 12 221 28 28 222 7 7 223 5 5 224 1 1 225 1 1 227 11 11 228 6 6 229 30 30 230 21 21 231 36 36 232 12 12 233 40 40 234 11 11 235 22 22 236 4 4 237 2 2 238 1 1 239 1 1 240 1 1 241 12 12 242 7 7 243 118 118 244 34 34 245 34 34 246 13 13 247 19 19 248 5 5 249 3 3 250 1 1 251 1 1 254 1 1 255 4 4 256 2 2 257 8 8 258 3 3 259 23 23 260 6 6 261 4 4 262 3 3 263 3 3 264 1 1 265 5 5 266 1 1 267 1 1 268 10 10 269 5 5 270 4 4 271 107 107 272 27 27 273 42 42 274 15 15 275 13 13 276 4 4 277 9 9 278 4 4 279 3 3 280 1 1 285 1 1 286 1 1 287 1 1 288 1 1 289 4 4 290 2 2 291 28 28 292 9 9 293 5 5 294 1 1 300 8 8 301 2 2 302 3 3 303 3 3 304 5 5 305 38 38 306 16 16 307 21 21 308 6 6 309 3 3 310 1 1 313 1 1 315 1 1 316 1 1 317 10 10 318 8 8 319 59 59 320 20 20 321 11 11 322 3 3 323 1 1 328 1 1 330 1 1 331 27 27 332 16 16 333 9 9 334 3 3 335 2 2 336 1 1 337 4 4 338 1 1 339 1 1 344 1 1 345 3 3 346 2 2 347 1 1 348 1 1 349 2 2 358 1 1 359 2 2 360 18 18 361 400 400 362 140 140 363 83 83 364 22 22 365 7 7 366 1 1 376 2 2 377 1 1 390 2 2 391 1 1 393 1 1 435 1 1 448 2 2 449 1 1 450 1 1 451 9 9 452 4 4 453 2 2 480 2 2 481 1 1 //

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