MassBank Record: PR010074



 Melibiose; GC-EI-TOF; MS; 8 TMS; 1 MEOX; BP:73 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR010074
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 2872.7 AC$CHROMATOGRAPHY: RETENTION_TIME 627.862 sec
MS$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$SPLASH: splash10-00di-9841000000-2028da966c304a1cd6cf PK$NUM_PEAK: 173 PK$PEAK: m/z int. rel.int. 60 3 3 61 5 5 66 5 5 67 4 4 69 9 9 70 2 2 71 3 3 72 11 11 73 999 999 74 85 85 75 61 61 76 4 4 77 4 4 81 13 13 82 2 2 83 3 3 84 1 1 85 5 5 86 1 1 87 4 4 88 2 2 89 39 39 90 3 3 91 2 2 97 4 4 98 1 1 99 3 3 100 14 14 101 28 28 102 9 9 103 169 169 104 16 16 105 15 15 106 2 2 109 5 5 111 4 4 113 6 6 114 3 3 115 5 5 116 13 13 117 53 53 118 6 6 119 6 6 125 1 1 127 4 4 128 2 2 129 121 121 130 17 17 131 24 24 132 4 4 133 59 59 134 8 8 135 4 4 139 1 1 141 3 3 142 3 3 143 17 17 144 2 2 145 6 6 146 1 1 147 169 169 148 25 25 149 21 21 150 2 2 151 1 1 153 2 2 154 1 1 155 17 17 156 4 4 157 15 15 158 4 4 159 4 4 160 63 63 161 34 34 162 5 5 163 7 7 167 1 1 169 78 78 170 11 11 171 8 8 172 2 2 173 5 5 174 2 2 175 3 3 177 4 4 178 1 1 183 2 2 184 1 1 185 1 1 186 1 1 187 2 2 188 1 1 189 20 20 190 6 6 191 44 44 192 8 8 193 3 3 196 1 1 197 1 1 199 2 2 201 4 4 202 1 1 203 9 9 204 232 232 205 62 62 206 23 23 207 6 6 210 1 1 214 1 1 215 2 2 216 1 1 217 109 109 218 27 27 219 12 12 220 2 2 221 5 5 222 1 1 227 1 1 228 1 1 229 6 6 230 4 4 231 7 7 232 2 2 233 12 12 234 2 2 235 4 4 241 2 2 242 1 1 243 23 23 244 7 7 245 7 7 246 2 2 247 4 4 255 1 1 256 1 1 257 2 2 259 4 4 260 1 1 268 1 1 269 1 1 270 1 1 271 20 20 272 5 5 273 10 10 274 3 3 275 2 2 277 1 1 291 4 4 292 1 1 300 1 1 305 6 6 306 2 2 307 4 4 308 1 1 315 1 1 317 2 2 318 1 1 319 16 16 320 5 5 321 2 2 331 6 6 332 3 3 333 1 1 337 1 1 360 4 4 361 89 89 362 28 28 363 18 18 364 4 4 365 1 1 409 1 1 451 3 3 452 1 1 //