ACCESSION: MSBNK-RIKEN-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$LINK: PUBCHEM 7769
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 2872.7
AC$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
//