ACCESSION: MSBNK-RIKEN-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$LINK: PUBCHEM 7769
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 2839.4
AC$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
//