ACCESSION: MSBNK-Osaka_Univ-OUF00477
RECORD_TITLE: D-(+)-Trehalose; GC-EI-TOF; MS; n TMS; RT:1009.540 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$NAME: D-(+)-Trehalose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₂H₂₂O₁₁
CH$EXACT_MASS: 342.11621
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O[C@@H](O2)[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)2
CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
CH$LINK: CAS 99-20-7
CH$LINK: CHEMSPIDER 1111
CH$LINK: PUBCHEM 1143
CH$LINK: INCHIKEY HDTRYLNUVZCQOY-LIZSDCNHSA-N
CH$LINK: COMPTOX DTXSID3048102

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$CHROMATOGRAPHY: RETENTION_INDEX 2714.199
AC$CHROMATOGRAPHY: RETENTION_TIME 1009.540 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0i04-0932000000-8de0421184ae3291ea53
PK$NUM_PEAK: 252
PK$PEAK: m/z int. rel.int.
  85 30 30
  86 6 6
  87 22 22
  88 9 9
  89 57 57
  90 7 7
  91 6 6
  92 2 2
  93 2 2
  94 2 2
  95 6 6
  96 3 3
  97 16 16
  98 4 4
  99 28 28
  100 4 4
  101 75 75
  102 17 17
  103 777 777
  104 76 76
  105 38 38
  106 3 3
  107 2 2
  108 1 1
  109 48 48
  110 4 4
  111 23 23
  112 3 3
  113 46 46
  114 12 12
  115 31 31
  116 48 48
  117 248 248
  118 27 27
  119 29 29
  120 3 3
  121 2 2
  123 2 2
  125 6 6
  126 3 3
  127 23 23
  128 8 8
  129 632 632
  130 81 81
  131 130 130
  132 20 20
  133 192 192
  134 28 28
  135 21 21
  136 3 3
  137 2 2
  138 1 1
  139 16 16
  140 4 4
  141 19 19
  142 22 22
  143 93 93
  144 14 14
  145 31 31
  146 7 7
  147 962 962
  148 153 153
  149 129 129
  150 17 17
  151 13 13
  152 3 3
  153 21 21
  154 7 7
  155 106 106
  156 20 20
  157 92 92
  158 14 14
  159 18 18
  160 4 4
  161 13 13
  162 3 3
  163 20 20
  164 4 4
  165 3 3
  166 2 2
  167 7 7
  168 3 3
  169 441 441
  170 77 77
  171 45 45
  172 7 7
  173 30 30
  174 7 7
  175 20 20
  176 5 5
  177 21 21
  178 4 4
  179 3 3
  180 1 1
  181 8 8
  182 3 3
  183 27 27
  184 5 5
  185 8 8
  186 2 2
  187 8 8
  188 2 2
  189 129 129
  190 35 35
  191 999 999
  192 182 182
  193 86 86
  194 11 11
  195 4 4
  196 1 1
  197 3 3
  198 2 2
  199 17 17
  200 4 4
  201 11 11
  202 9 9
  203 49 49
  204 314 314
  205 125 125
  206 41 41
  207 26 26
  208 5 5
  209 3 3
  211 2 2
  213 2 2
  214 1 1
  215 20 20
  216 8 8
  217 594 594
  218 152 152
  219 71 71
  220 13 13
  221 43 43
  222 10 10
  223 7 7
  224 1 1
  225 1 1
  227 13 13
  228 5 5
  229 47 47
  230 27 27
  231 45 45
  232 13 13
  233 28 28
  234 10 10
  235 4 4
  236 1 1
  239 3 3
  240 1 1
  241 16 16
  242 9 9
  243 175 175
  244 49 49
  245 48 48
  246 12 12
  247 13 13
  248 3 3
  249 2 2
  250 1 1
  253 1 1
  255 8 8
  256 4 4
  257 20 20
  258 6 6
  259 16 16
  260 5 5
  261 3 3
  262 1 1
  263 15 15
  264 5 5
  265 11 11
  266 3 3
  267 2 2
  268 1 1
  269 1 1
  270 3 3
  271 168 168
  272 44 44
  273 28 28
  274 6 6
  275 3 3
  276 1 1
  277 2 2
  278 3 3
  279 11 11
  280 3 3
  281 2 2
  287 5 5
  288 3 3
  289 6 6
  290 11 11
  291 32 32
  292 11 11
  293 7 7
  294 2 2
  295 1 1
  296 1 1
  297 1 1
  303 2 2
  304 5 5
  305 28 28
  306 13 13
  307 7 7
  308 2 2
  309 1 1
  315 1 1
  317 12 12
  318 8 8
  319 54 54
  320 22 22
  321 11 11
  322 4 4
  323 4 4
  324 1 1
  330 2 2
  331 55 55
  332 33 33
  333 19 19
  334 7 7
  335 3 3
  336 1 1
  345 9 9
  346 5 5
  347 4 4
  348 1 1
  349 2 2
  359 2 2
  360 28 28
  361 913 913
  362 322 322
  363 154 154
  364 40 40
  365 11 11
  366 2 2
  373 1 1
  377 10 10
  378 4 4
  379 3 3
  380 1 1
  393 1 1
  407 1 1
  408 1 1
  435 9 9
  436 5 5
  437 3 3
  450 1 1
  451 7 7
  452 4 4
  453 2 2
  463 3 3
  464 1 1
  465 1 1
//