ACCESSION: MSBNK-Osaka_Univ-OUF00208
RECORD_TITLE: D-Panose; GC-EI-TOF; MS; n TMS; RT:1276.130 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$NAME: D-Panose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.16903
CH$SMILES: O=CC(O)C(O)C([H])(C(O)CO)OC(O1)C(O)C(O)C(O)C(COC(O2)C(O)C(O)C(O)C(CO)2)1
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5(22)9(24)16(6(23)2-20)34-18-15(30)13(28)11(26)8(33-18)4-31-17-14(29)12(27)10(25)7(3-21)32-17/h1,5-18,20-30H,2-4H2/t5-,6+,7+,8+,9+,10+,11+,12-,13-,14+,15+,16+,17-,18+/m0/s1
CH$LINK: CAS 33401-87-5
CH$LINK: CHEBI 7912
CH$LINK: CHEMSPIDER 85233
CH$LINK: PUBCHEM CID:94448
CH$LINK: INCHIKEY ZCLAHGAZPPEVDX-MQHGYYCBSA-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$CHROMATOGRAPHY: RETENTION_INDEX 3633.257
AC$CHROMATOGRAPHY: RETENTION_TIME 1276.130 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxs-0962000000-d1e5d5e549527148ecda
PK$NUM_PEAK: 292
PK$PEAK: m/z int. rel.int.
  85 44 44
  86 12 12
  87 22 22
  88 20 20
  89 133 133
  90 19 19
  91 14 14
  93 1 1
  94 3 3
  95 8 8
  96 11 11
  97 28 28
  98 9 9
  99 27 27
  100 48 48
  101 56 56
  102 34 34
  103 441 441
  104 40 40
  105 50 50
  106 14 14
  107 5 5
  108 2 2
  109 37 37
  110 2 2
  111 25 25
  112 7 7
  113 34 34
  114 21 21
  115 35 35
  116 43 43
  117 359 359
  118 34 34
  119 24 24
  121 2 2
  122 1 1
  123 4 4
  124 2 2
  125 6 6
  126 8 8
  127 27 27
  128 14 14
  129 475 475
  130 85 85
  131 83 83
  132 18 18
  133 167 167
  134 28 28
  135 13 13
  136 3 3
  137 2 2
  138 6 6
  139 13 13
  140 3 3
  141 16 16
  142 32 32
  143 100 100
  144 13 13
  145 42 42
  146 11 11
  147 750 750
  148 113 113
  149 102 102
  150 13 13
  151 13 13
  152 6 6
  153 21 21
  154 8 8
  155 77 77
  156 24 24
  157 109 109
  158 24 24
  159 17 17
  160 147 147
  161 47 47
  162 14 14
  163 30 30
  164 4 4
  165 1 1
  166 1 1
  167 10 10
  168 11 11
  169 237 237
  170 52 52
  171 36 36
  172 4 4
  173 30 30
  174 10 10
  175 19 19
  176 4 4
  177 18 18
  178 5 5
  179 6 6
  180 7 7
  181 15 15
  182 10 10
  183 33 33
  184 6 6
  185 12 12
  186 12 12
  187 12 12
  188 4 4
  189 124 124
  190 42 42
  191 224 224
  192 46 46
  193 21 21
  194 5 5
  195 14 14
  196 7 7
  197 8 8
  198 8 8
  199 28 28
  200 7 7
  201 12 12
  202 9 9
  203 48 48
  204 999 999
  205 381 381
  206 96 96
  207 38 38
  208 8 8
  209 1 1
  210 27 27
  211 6 6
  212 5 5
  214 4 4
  215 23 23
  216 27 27
  217 590 590
  218 110 110
  219 67 67
  220 15 15
  221 22 22
  222 8 8
  223 11 11
  224 1 1
  226 2 2
  227 9 9
  228 6 6
  229 29 29
  230 26 26
  231 67 67
  232 21 21
  233 38 38
  234 13 13
  235 6 6
  236 3 3
  237 1 1
  238 1 1
  240 5 5
  241 13 13
  242 4 4
  243 103 103
  244 44 44
  245 40 40
  246 19 19
  247 19 19
  248 4 4
  249 3 3
  252 2 2
  254 4 4
  255 9 9
  256 12 12
  257 22 22
  258 5 5
  259 16 16
  260 6 6
  261 7 7
  262 8 8
  263 4 4
  264 2 2
  265 5 5
  267 3 3
  268 1 1
  269 8 8
  270 10 10
  271 112 112
  272 46 46
  273 34 34
  274 13 13
  275 6 6
  276 8 8
  277 4 4
  279 1 1
  281 3 3
  283 1 1
  285 4 4
  286 3 3
  288 4 4
  289 8 8
  290 1 1
  291 23 23
  292 4 4
  293 5 5
  297 3 3
  300 17 17
  301 6 6
  302 2 2
  303 4 4
  304 4 4
  305 28 28
  306 12 12
  307 7 7
  308 2 2
  309 1 1
  311 2 2
  313 3 3
  314 1 1
  317 27 27
  318 15 15
  319 72 72
  320 39 39
  321 20 20
  322 4 4
  323 2 2
  325 2 2
  327 1 1
  328 2 2
  329 1 1
  330 1 1
  331 25 25
  332 23 23
  333 21 21
  334 3 3
  335 1 1
  336 1 1
  343 3 3
  345 8 8
  346 7 7
  347 2 2
  349 2 2
  351 1 1
  353 1 1
  354 2 2
  358 3 3
  359 4 4
  360 35 35
  361 462 462
  362 209 209
  363 86 86
  364 31 31
  365 8 8
  366 1 1
  368 2 2
  371 1 1
  373 1 1
  375 1 1
  377 1 1
  378 1 1
  390 4 4
  391 4 4
  392 1 1
  393 2 2
  396 1 1
  401 1 1
  405 4 4
  406 2 2
  407 8 8
  408 1 1
  409 4 4
  413 1 1
  416 1 1
  421 8 8
  422 4 4
  423 1 1
  427 2 2
  428 1 1
  432 1 1
  434 1 1
  435 2 2
  436 1 1
  441 1 1
  449 1 1
  450 4 4
  451 31 31
  452 16 16
  453 12 12
  454 1 1
  459 1 1
  464 2 2
  475 2 2
  478 1 1
  479 1 1
  480 18 18
  481 14 14
  482 7 7
  483 3 3
  484 1 1
  491 1 1
  493 1 1
  500 1 1
//