ACCESSION: MSBNK-Osaka_Univ-OUF00351
RECORD_TITLE: Melibiose; GC-EI-TOF; MS; n TMS; RT:1042.290 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$CHROMATOGRAPHY: RETENTION_INDEX 2830.109
AC$CHROMATOGRAPHY: RETENTION_TIME 1042.290 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0wmj-0951000000-0023b7689b93195cc520
PK$NUM_PEAK: 273
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 15 15
  87 21 21
  88 12 12
  89 175 175
  90 17 17
  91 10 10
  92 2 2
  93 1 1
  94 3 3
  95 6 6
  96 5 5
  97 18 18
  98 6 6
  99 24 24
  100 64 64
  101 131 131
  102 48 48
  103 512 512
  104 51 51
  105 94 94
  106 11 11
  107 5 5
  108 1 1
  109 22 22
  110 4 4
  111 16 16
  112 5 5
  113 29 29
  114 26 26
  115 34 34
  116 71 71
  117 240 240
  118 28 28
  119 24 24
  120 3 3
  121 3 3
  123 2 2
  124 2 2
  125 5 5
  126 7 7
  127 21 21
  128 16 16
  129 519 519
  130 85 85
  131 110 110
  132 21 21
  133 186 186
  134 27 27
  135 18 18
  136 2 2
  137 1 1
  138 2 2
  139 10 10
  140 5 5
  141 18 18
  142 30 30
  143 87 87
  144 17 17
  145 33 33
  146 9 9
  147 761 761
  148 127 127
  149 101 101
  150 13 13
  151 9 9
  152 4 4
  153 12 12
  154 7 7
  155 83 83
  156 19 19
  157 82 82
  158 22 22
  159 19 19
  160 345 345
  161 162 162
  162 32 32
  163 33 33
  164 6 6
  165 3 3
  166 2 2
  167 5 5
  168 6 6
  169 336 336
  170 55 55
  171 36 36
  172 12 12
  173 24 24
  174 12 12
  175 17 17
  176 3 3
  177 16 16
  178 4 4
  179 3 3
  180 2 2
  181 5 5
  182 3 3
  183 14 14
  184 3 3
  185 7 7
  186 8 8
  187 11 11
  188 5 5
  189 103 103
  190 34 34
  191 198 198
  192 38 38
  193 20 20
  194 2 2
  195 3 3
  196 4 4
  197 4 4
  198 3 3
  199 12 12
  200 5 5
  201 10 10
  202 5 5
  203 42 42
  204 999 999
  205 253 253
  206 99 99
  207 28 28
  208 6 6
  209 2 2
  210 5 5
  211 2 2
  212 2 2
  213 1 1
  214 3 3
  215 18 18
  216 25 25
  217 544 544
  218 141 141
  219 64 64
  220 13 13
  221 30 30
  222 8 8
  223 5 5
  225 1 1
  226 1 1
  227 11 11
  228 23 23
  229 32 32
  230 24 24
  231 48 48
  232 18 18
  233 31 31
  234 10 10
  235 6 6
  236 1 1
  239 1 1
  240 3 3
  241 12 12
  242 8 8
  243 112 112
  244 37 37
  245 33 33
  246 23 23
  247 23 23
  248 7 7
  249 2 2
  250 1 1
  252 1 1
  254 2 2
  255 4 4
  256 5 5
  257 10 10
  258 5 5
  259 26 26
  260 7 7
  261 5 5
  262 11 11
  263 6 6
  264 2 2
  265 6 6
  266 2 2
  267 1 1
  268 5 5
  269 9 9
  270 7 7
  271 100 100
  272 28 28
  273 17 17
  274 14 14
  275 12 12
  276 8 8
  277 8 8
  278 5 5
  279 4 4
  280 1 1
  281 1 1
  283 1 1
  285 1 1
  286 1 1
  287 1 1
  288 2 2
  289 4 4
  290 2 2
  291 29 29
  292 10 10
  293 6 6
  294 1 1
  295 1 1
  297 1 1
  300 15 15
  301 5 5
  302 3 3
  303 3 3
  304 5 5
  305 37 37
  306 18 18
  307 24 24
  308 8 8
  309 3 3
  313 1 1
  315 1 1
  316 1 1
  317 13 13
  318 11 11
  319 79 79
  320 30 30
  321 15 15
  322 3 3
  323 1 1
  330 2 2
  331 28 28
  332 18 18
  333 11 11
  334 5 5
  335 4 4
  336 1 1
  337 1 1
  343 1 1
  345 5 5
  346 3 3
  347 2 2
  348 1 1
  349 3 3
  358 1 1
  359 3 3
  360 22 22
  361 421 421
  362 166 166
  363 80 80
  364 32 32
  365 10 10
  366 3 3
  376 1 1
  377 2 2
  389 1 1
  390 19 19
  391 8 8
  392 4 4
  393 3 3
  394 1 1
  408 1 1
  409 3 3
  410 2 2
  411 1 1
  435 1 1
  436 1 1
  448 1 1
  450 3 3
  451 18 18
  452 9 9
  453 5 5
  454 1 1
  479 3 3
  480 22 22
  481 15 15
  482 7 7
  483 3 3
  484 1 1
//