MassBank Record: PR010073



 Melibiose; GC-EI-TOF; MS; 8 TMS; 1 MEOX; BP:73 
Mass Spectrum
Chemical Structure
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ACCESSION: PR010073
RECORD_TITLE: Melibiose; GC-EI-TOF; MS; 8 TMS; 1 MEOX; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Melibiose CH$NAME: D-Gal-alpha1->6D-Glucose CH$NAME: 6-O-(alpha-D-Galactopyranosyl)-D-glucopyranose CH$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: CHEBI 28053 CH$LINK: KEGG C05402 CH$LINK: NIKKAJI J6.735K CH$LINK: PUBCHEM 7769
AC$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: RETENTION_INDEX 2839.4 AC$CHROMATOGRAPHY: RETENTION_TIME 622.582 sec
MS$FOCUSED_ION: BASE_PEAK 73 MS$FOCUSED_ION: DERIVATIVE_FORM C37H89NO11Si8 MS$FOCUSED_ION: DERIVATIVE_MASS 947.45897 MS$FOCUSED_ION: DERIVATIVE_TYPE 8 TMS; 1 MEOX MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-00di-9741000000-a0071ea1c00218406733 PK$NUM_PEAK: 190 PK$PEAK: m/z int. rel.int. 60 4 4 61 5 5 65 1 1 66 5 5 67 4 4 69 9 9 70 4 4 71 3 3 72 12 12 73 999 999 74 83 83 75 71 71 76 5 5 77 7 7 79 1 1 80 1 1 81 12 12 82 4 4 83 3 3 84 2 2 85 5 5 86 2 2 87 4 4 88 1 1 89 40 40 90 3 3 91 2 2 95 1 1 97 3 3 98 1 1 99 4 4 100 13 13 101 28 28 102 10 10 103 121 121 104 12 12 105 22 22 106 2 2 107 1 1 109 5 5 111 3 3 112 1 1 113 6 6 114 5 5 115 7 7 116 15 15 117 52 52 118 5 5 119 5 5 125 1 1 126 1 1 127 4 4 128 3 3 129 119 119 130 19 19 131 25 25 132 4 4 133 39 39 134 5 5 135 3 3 139 2 2 140 1 1 141 3 3 142 5 5 143 18 18 144 3 3 145 6 6 146 1 1 147 169 169 148 28 28 149 21 21 150 2 2 151 1 1 153 2 2 154 1 1 155 17 17 156 3 3 157 16 16 158 4 4 159 3 3 160 73 73 161 33 33 162 6 6 163 7 7 164 1 1 167 1 1 168 1 1 169 71 71 170 11 11 171 7 7 172 2 2 173 4 4 174 2 2 175 3 3 177 3 3 181 1 1 183 2 2 185 1 1 186 1 1 187 2 2 188 1 1 189 21 21 190 6 6 191 42 42 192 7 7 193 3 3 199 2 2 200 1 1 201 2 2 202 1 1 203 9 9 204 253 253 205 62 62 206 25 25 207 7 7 208 1 1 210 1 1 215 3 3 216 5 5 217 112 112 218 29 29 219 12 12 220 2 2 221 6 6 222 1 1 223 1 1 227 2 2 228 4 4 229 7 7 230 4 4 231 9 9 232 3 3 233 6 6 234 2 2 235 1 1 241 2 2 242 1 1 243 24 24 244 7 7 245 6 6 246 4 4 247 4 4 248 1 1 256 1 1 257 1 1 259 5 5 260 1 1 262 2 2 263 1 1 265 1 1 269 1 1 270 1 1 271 22 22 272 5 5 273 3 3 274 2 2 275 2 2 276 1 1 277 1 1 291 5 5 292 1 1 293 1 1 300 3 3 304 1 1 305 7 7 306 3 3 307 5 5 308 1 1 317 2 2 318 2 2 319 18 18 320 5 5 321 3 3 331 5 5 332 3 3 333 2 2 345 1 1 360 4 4 361 97 97 362 32 32 363 16 16 364 6 6 365 1 1 390 3 3 391 1 1 451 4 4 452 1 1 480 4 4 481 2 2 482 1 1 //