ACCESSION: MSBNK-Osaka_Univ-OUF00352
RECORD_TITLE: Melibiose; GC-EI-TOF; MS; n TMS; RT:1051.140 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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: CHEBI 113902
CH$LINK: CHEMSPIDER 849
CH$LINK: PUBCHEM 872
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$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 2862.232
AC$CHROMATOGRAPHY: RETENTION_TIME 1051.140 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-0uxr-0941000000-1bcc10f21d6677bb0060
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
  85 28 28
  86 9 9
  87 22 22
  88 11 11
  89 178 178
  90 17 17
  91 10 10
  92 4 4
  95 4 4
  96 7 7
  97 25 25
  98 4 4
  99 25 25
  100 76 76
  101 138 138
  102 53 53
  103 743 743
  104 76 76
  105 77 77
  106 9 9
  107 2 2
  109 23 23
  110 1 1
  111 23 23
  112 2 2
  113 34 34
  114 16 16
  115 29 29
  116 79 79
  117 244 244
  118 36 36
  119 38 38
  120 4 4
  121 1 1
  122 1 1
  123 2 2
  125 1 1
  126 9 9
  127 24 24
  128 12 12
  129 558 558
  130 86 86
  131 115 115
  132 23 23
  133 277 277
  134 39 39
  135 28 28
  136 1 1
  137 1 1
  138 1 1
  139 12 12
  141 20 20
  142 22 22
  143 93 93
  144 15 15
  145 31 31
  146 9 9
  147 789 789
  148 132 132
  149 107 107
  150 13 13
  151 11 11
  152 4 4
  153 12 12
  154 6 6
  155 84 84
  156 15 15
  157 94 94
  158 19 19
  159 22 22
  160 294 294
  161 171 171
  162 36 36
  163 46 46
  164 6 6
  165 4 4
  166 1 1
  167 6 6
  168 3 3
  169 374 374
  170 63 63
  171 43 43
  172 13 13
  173 29 29
  174 9 9
  175 20 20
  176 3 3
  177 23 23
  178 6 6
  179 3 3
  180 4 4
  181 4 4
  182 3 3
  183 12 12
  184 4 4
  185 5 5
  186 4 4
  187 8 8
  188 5 5
  189 108 108
  190 38 38
  191 219 219
  192 48 48
  193 24 24
  195 1 1
  196 3 3
  197 1 1
  199 13 13
  200 6 6
  201 19 19
  202 5 5
  203 52 52
  204 999 999
  205 282 282
  206 113 113
  207 28 28
  208 3 3
  209 1 1
  210 1 1
  211 3 3
  214 9 9
  215 15 15
  216 13 13
  217 539 539
  218 142 142
  219 67 67
  220 16 16
  221 37 37
  222 10 10
  223 2 2
  226 1 1
  227 12 12
  228 5 5
  229 35 35
  230 27 27
  231 43 43
  232 15 15
  233 62 62
  234 12 12
  235 22 22
  236 1 1
  238 1 1
  240 3 3
  241 11 11
  242 3 3
  243 119 119
  244 40 40
  245 38 38
  246 16 16
  247 23 23
  248 6 6
  249 4 4
  250 1 1
  251 2 2
  255 1 1
  256 1 1
  257 12 12
  258 4 4
  259 27 27
  260 7 7
  261 5 5
  262 2 2
  263 5 5
  264 1 1
  265 5 5
  266 3 3
  268 11 11
  269 4 4
  271 108 108
  272 30 30
  273 49 49
  274 16 16
  275 15 15
  276 4 4
  277 8 8
  278 6 6
  279 2 2
  283 2 2
  285 2 2
  286 3 3
  287 3 3
  288 1 1
  289 3 3
  291 33 33
  292 8 8
  293 6 6
  295 2 2
  296 1 1
  300 8 8
  301 4 4
  302 2 2
  303 3 3
  304 3 3
  305 41 41
  306 18 18
  307 23 23
  308 8 8
  309 1 1
  313 1 1
  317 11 11
  318 8 8
  319 87 87
  320 31 31
  321 13 13
  322 3 3
  323 1 1
  324 1 1
  325 1 1
  328 1 1
  330 1 1
  331 32 32
  332 19 19
  333 9 9
  334 4 4
  337 3 3
  339 1 1
  345 5 5
  346 1 1
  347 2 2
  349 5 5
  356 1 1
  359 3 3
  360 28 28
  361 430 430
  362 169 169
  363 104 104
  364 34 34
  365 10 10
  366 3 3
  374 1 1
  376 1 1
  377 3 3
  379 3 3
  381 1 1
  383 2 2
  388 2 2
  390 1 1
  391 1 1
  392 1 1
  394 3 3
  400 1 1
  403 1 1
  404 1 1
  405 1 1
  408 3 3
  409 3 3
  420 2 2
  422 1 1
  435 1 1
  439 2 2
  442 1 1
  443 1 1
  445 1 1
  450 3 3
  451 19 19
  452 6 6
  453 5 5
  455 1 1
  460 1 1
  466 1 1
  470 1 1
  471 1 1
  474 1 1
  480 3 3
  482 1 1
  488 2 2
  490 1 1
//