ACCESSION: MSBNK-Osaka_Univ-OUF00350
RECORD_TITLE: D-(+)-Melezitose; GC-EI-TOF; MS; n TMS; RT:1206.690 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$NAME: D-Melezitose
CH$NAME: D-(+)-Melezitose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.16903
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H]([C@H](O)3)[C@@](CO)(O[C@H](CO)3)O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(23)11(26)13(28)16(30-5)32-15-10(25)7(3-21)33-18(15,4-22)34-17-14(29)12(27)9(24)6(2-20)31-17/h5-17,19-29H,1-4H2/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14-,15+,16-,17-,18+/m1/s1
CH$LINK: CAS 597-12-6
CH$LINK: CHEBI 6731
CH$LINK: CHEMSPIDER 83787
CH$LINK: KEGG C08243
CH$LINK: PUBCHEM CID:92817
CH$LINK: INCHIKEY QWIZNVHXZXRPDR-WSCXOGSTSA-N
CH$LINK: COMPTOX DTXSID20883458

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$CHROMATOGRAPHY: RETENTION_INDEX 3439.548
AC$CHROMATOGRAPHY: RETENTION_TIME 1206.690 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0i00-0942000000-954027bc20a552c3a083
PK$NUM_PEAK: 255
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 19 19
  87 31 31
  88 30 30
  89 51 51
  90 9 9
  91 3 3
  93 12 12
  95 18 18
  96 16 16
  97 23 23
  98 8 8
  99 40 40
  101 86 86
  102 3 3
  103 999 999
  104 57 57
  105 68 68
  106 1 1
  107 1 1
  109 105 105
  110 23 23
  111 12 12
  112 4 4
  113 59 59
  114 16 16
  115 52 52
  116 40 40
  117 214 214
  118 3 3
  119 17 17
  121 12 12
  124 6 6
  125 10 10
  126 5 5
  127 48 48
  128 9 9
  129 503 503
  130 110 110
  131 116 116
  132 21 21
  133 152 152
  134 19 19
  135 16 16
  136 1 1
  137 12 12
  140 19 19
  141 29 29
  142 27 27
  143 106 106
  144 9 9
  145 17 17
  146 15 15
  147 778 778
  148 118 118
  149 79 79
  150 4 4
  151 12 12
  152 6 6
  153 29 29
  154 26 26
  155 137 137
  156 22 22
  157 86 86
  158 6 6
  159 13 13
  160 3 3
  161 7 7
  162 1 1
  163 31 31
  166 1 1
  167 20 20
  168 34 34
  169 660 660
  170 101 101
  171 34 34
  172 16 16
  173 8 8
  174 7 7
  175 20 20
  180 6 6
  181 15 15
  182 3 3
  183 90 90
  184 13 13
  185 28 28
  186 10 10
  188 4 4
  189 81 81
  190 16 16
  191 206 206
  192 58 58
  193 4 4
  194 1 1
  196 5 5
  197 12 12
  198 5 5
  199 49 49
  200 1 1
  201 6 6
  202 12 12
  203 58 58
  204 382 382
  205 126 126
  206 35 35
  207 20 20
  209 5 5
  211 12 12
  214 5 5
  215 14 14
  216 27 27
  217 683 683
  218 158 158
  219 84 84
  220 3 3
  221 38 38
  222 14 14
  223 9 9
  224 1 1
  229 25 25
  230 20 20
  231 69 69
  232 44 44
  233 22 22
  234 3 3
  235 1 1
  236 1 1
  237 9 9
  238 5 5
  240 1 1
  241 1 1
  242 19 19
  243 156 156
  244 34 34
  245 53 53
  247 8 8
  248 18 18
  250 7 7
  251 1 1
  252 10 10
  253 3 3
  254 3 3
  255 11 11
  257 52 52
  258 16 16
  259 4 4
  260 8 8
  262 11 11
  263 25 25
  268 9 9
  269 2 2
  270 1 1
  271 204 204
  272 84 84
  273 30 30
  275 13 13
  276 9 9
  280 11 11
  281 8 8
  283 2 2
  284 8 8
  285 10 10
  286 3 3
  287 4 4
  288 13 13
  289 14 14
  290 7 7
  291 12 12
  292 13 13
  293 10 10
  297 2 2
  299 5 5
  302 4 4
  303 2 2
  304 5 5
  305 41 41
  306 12 12
  309 7 7
  310 7 7
  311 8 8
  313 14 14
  318 22 22
  319 36 36
  320 29 29
  321 2 2
  322 10 10
  325 3 3
  326 2 2
  328 3 3
  329 1 1
  331 39 39
  332 6 6
  333 24 24
  334 7 7
  335 11 11
  338 4 4
  340 1 1
  344 2 2
  345 17 17
  346 25 25
  347 3 3
  349 5 5
  350 9 9
  351 1 1
  353 1 1
  358 4 4
  359 6 6
  361 931 931
  362 267 267
  363 168 168
  364 37 37
  365 14 14
  366 6 6
  371 7 7
  374 5 5
  375 6 6
  378 2 2
  380 1 1
  381 1 1
  383 3 3
  387 4 4
  389 3 3
  391 6 6
  393 1 1
  394 7 7
  395 4 4
  396 10 10
  400 2 2
  404 2 2
  406 4 4
  408 4 4
  412 1 1
  415 3 3
  417 1 1
  422 8 8
  435 10 10
  436 4 4
  451 46 46
  452 12 12
  453 5 5
  454 12 12
  455 4 4
  464 3 3
  469 1 1
  470 1 1
  474 1 1
  476 7 7
  477 3 3
  478 9 9
  479 7 7
  480 10 10
  482 1 1
  484 1 1
  488 3 3
  490 4 4
//