ACCESSION: MSBNK-Osaka_Univ-OUF00153
RECORD_TITLE: D-(+)-Raffinose; GC-EI-TOF; MS; n TMS; RT:1179.948 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$NAME: D-(+)-Raffinose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₈H₃₂O₁₆
CH$EXACT_MASS: 504.16903
CH$SMILES: OC[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)[C@@H](OC[C@@H](O2)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O[C@](CO)(O3)[C@@H](O)[C@H](O)[C@@H](CO)3)1
CH$IUPAC: InChI=1S/C18H32O16/c19-1-5-8(22)11(25)13(27)16(31-5)30-3-7-9(23)12(26)14(28)17(32-7)34-18(4-21)15(29)10(24)6(2-20)33-18/h5-17,19-29H,1-4H2/t5-,6-,7-,8+,9-,10-,11+,12+,13-,14-,15+,16+,17-,18+/m1/s1
CH$LINK: CAS 512-69-6
CH$LINK: CHEBI 397485
CH$LINK: CHEMSPIDER 10102
CH$LINK: PUBCHEM 10542
CH$LINK: INCHIKEY MUPFEKGTMRGPLJ-ZQSKZDJDSA-N
CH$LINK: COMPTOX DTXSID8041111

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$CHROMATOGRAPHY: RETENTION_INDEX 3350.883
AC$CHROMATOGRAPHY: RETENTION_TIME 1179.948 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0i00-0952000000-2e1f6e2667f38f91425f
PK$NUM_PEAK: 294
PK$PEAK: m/z int. rel.int.
  85 42 42
  86 6 6
  87 21 21
  88 17 17
  89 46 46
  90 4 4
  91 5 5
  92 1 1
  93 3 3
  94 2 2
  95 9 9
  96 2 2
  97 23 23
  98 5 5
  99 25 25
  100 4 4
  101 74 74
  102 22 22
  103 786 786
  104 77 77
  105 37 37
  106 2 2
  107 3 3
  108 1 1
  109 57 57
  110 5 5
  111 22 22
  112 4 4
  113 36 36
  114 11 11
  115 33 33
  116 38 38
  117 178 178
  118 23 23
  119 24 24
  120 3 3
  121 3 3
  122 1 1
  123 3 3
  125 9 9
  126 3 3
  127 27 27
  128 8 8
  129 862 862
  130 115 115
  131 121 121
  132 19 19
  133 161 161
  134 25 25
  135 20 20
  136 2 2
  137 2 2
  138 1 1
  139 21 21
  140 6 6
  141 33 33
  142 33 33
  143 128 128
  144 20 20
  145 37 37
  146 8 8
  147 792 792
  148 133 133
  149 118 118
  150 16 16
  151 14 14
  152 3 3
  153 21 21
  154 10 10
  155 107 107
  156 22 22
  157 129 129
  158 20 20
  159 23 23
  160 4 4
  161 28 28
  162 4 4
  163 21 21
  164 4 4
  165 2 2
  166 2 2
  167 13 13
  168 3 3
  169 525 525
  170 85 85
  171 68 68
  172 12 12
  173 24 24
  174 7 7
  175 22 22
  176 4 4
  177 27 27
  178 6 6
  179 4 4
  180 1 1
  181 12 12
  182 4 4
  183 34 34
  184 5 5
  185 11 11
  186 2 2
  187 11 11
  188 2 2
  189 108 108
  190 36 36
  191 200 200
  192 38 38
  193 21 21
  194 4 4
  195 5 5
  196 3 3
  197 6 6
  198 1 1
  199 25 25
  200 4 4
  201 15 15
  202 6 6
  203 54 54
  204 644 644
  205 173 173
  206 72 72
  207 28 28
  208 6 6
  209 2 2
  211 3 3
  212 1 1
  213 4 4
  214 1 1
  215 38 38
  216 15 15
  217 999 999
  218 240 240
  219 115 115
  220 21 21
  221 46 46
  222 10 10
  223 8 8
  224 1 1
  225 3 3
  227 15 15
  228 5 5
  229 46 46
  230 66 66
  231 63 63
  232 22 22
  233 19 19
  234 6 6
  235 3 3
  236 1 1
  237 1 1
  239 3 3
  240 1 1
  241 16 16
  242 8 8
  243 180 180
  244 58 58
  245 59 59
  246 16 16
  247 18 18
  248 4 4
  249 3 3
  250 1 1
  251 1 1
  252 1 1
  253 1 1
  254 1 1
  255 9 9
  256 5 5
  257 61 61
  258 17 17
  259 24 24
  260 8 8
  261 4 4
  262 2 2
  263 4 4
  264 1 1
  265 10 10
  266 2 2
  267 2 2
  268 1 1
  269 2 2
  270 3 3
  271 179 179
  272 50 50
  273 41 41
  274 11 11
  275 7 7
  276 2 2
  277 4 4
  278 4 4
  279 3 3
  280 2 2
  281 1 1
  282 1 1
  283 2 2
  284 1 1
  285 3 3
  286 1 1
  287 1 1
  288 3 3
  289 16 16
  290 5 5
  291 28 28
  292 11 11
  293 11 11
  294 3 3
  295 1 1
  296 2 2
  297 1 1
  301 1 1
  302 1 1
  303 6 6
  304 8 8
  305 29 29
  306 15 15
  307 11 11
  308 3 3
  311 1 1
  312 1 1
  313 1 1
  316 1 1
  317 20 20
  318 13 13
  319 58 58
  320 33 33
  321 16 16
  322 6 6
  323 1 1
  325 1 1
  329 1 1
  330 1 1
  331 24 24
  332 20 20
  333 15 15
  334 7 7
  335 3 3
  336 1 1
  339 1 1
  345 8 8
  346 4 4
  347 7 7
  348 3 3
  349 2 2
  359 2 2
  360 14 14
  361 778 778
  362 275 275
  363 142 142
  364 41 41
  365 14 14
  366 4 4
  367 1 1
  375 1 1
  378 1 1
  379 1 1
  381 1 1
  391 2 2
  393 1 1
  395 1 1
  396 1 1
  400 1 1
  402 1 1
  403 1 1
  405 1 1
  406 2 2
  407 1 1
  408 1 1
  410 1 1
  413 1 1
  414 1 1
  415 1 1
  419 1 1
  420 1 1
  421 1 1
  431 1 1
  435 4 4
  436 14 14
  437 142 142
  438 84 84
  439 44 44
  440 14 14
  441 3 3
  449 1 1
  450 22 22
  451 105 105
  452 61 61
  453 29 29
  454 11 11
  455 2 2
  464 1 1
  466 1 1
  467 3 3
  468 1 1
  481 1 1
//