ACCESSION: MSBNK-Osaka_Univ-OUF00026
RECORD_TITLE: 2-Deoxy-D-glucose; GC-EI-TOF; MS; n TMS; RT:679.694 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$NAME: 2-Deoxy-D-glucose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₅
CH$EXACT_MASS: 164.06847
CH$SMILES: OCC(O1)C(O)C(O)CC(O)1
CH$IUPAC: InChI=1S/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2
CH$LINK: CAS 154-17-6
CH$LINK: CHEMSPIDER 39
CH$LINK: PUBCHEM CID:40
CH$LINK: INCHIKEY PMMURAAUARKVCB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50274259

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$CHROMATOGRAPHY: RETENTION_INDEX 1773.970
AC$CHROMATOGRAPHY: RETENTION_TIME 679.694 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0ktb-0920000000-317f94433ef63d54eb50
PK$NUM_PEAK: 222
PK$PEAK: m/z int. rel.int.
  85 25 25
  86 22 22
  87 29 29
  88 27 27
  89 303 303
  90 30 30
  91 19 19
  92 7 7
  93 4 4
  94 6 6
  95 6 6
  96 6 6
  97 6 6
  98 24 24
  99 35 35
  100 46 46
  101 193 193
  102 46 46
  103 819 819
  104 83 83
  105 596 596
  106 60 60
  107 27 27
  108 23 23
  109 7 7
  110 13 13
  111 14 14
  112 25 25
  113 41 41
  114 27 27
  115 42 42
  116 66 66
  117 342 342
  118 38 38
  119 41 41
  120 4 4
  121 4 4
  122 7 7
  123 1 1
  124 1 1
  125 4 4
  126 2 2
  127 21 21
  128 30 30
  129 234 234
  130 43 43
  131 117 117
  132 22 22
  133 297 297
  134 43 43
  135 27 27
  136 3 3
  137 2 2
  138 3 3
  139 5 5
  140 23 23
  141 9 9
  143 36 36
  144 26 26
  145 27 27
  146 9 9
  147 999 999
  148 183 183
  149 117 117
  150 15 15
  151 9 9
  152 11 11
  153 5 5
  154 4 4
  155 41 41
  156 34 34
  157 94 94
  158 42 42
  159 17 17
  160 6 6
  161 9 9
  162 2 2
  163 56 56
  164 10 10
  165 7 7
  166 5 5
  167 4 4
  168 33 33
  169 8 8
  170 6 6
  171 13 13
  172 280 280
  173 142 142
  174 158 158
  175 43 43
  176 11 11
  177 12 12
  178 2 2
  179 2 2
  180 14 14
  181 18 18
  182 17 17
  183 6 6
  184 18 18
  185 5 5
  186 28 28
  187 30 30
  188 18 18
  189 143 143
  190 33 33
  191 76 76
  192 15 15
  193 8 8
  194 1 1
  197 2 2
  198 17 17
  199 2 2
  201 3 3
  202 4 4
  203 18 18
  204 184 184
  205 344 344
  206 78 78
  207 41 41
  208 8 8
  209 3 3
  212 36 36
  213 8 8
  214 18 18
  215 21 21
  216 16 16
  217 424 424
  218 103 103
  219 44 44
  220 9 9
  221 27 27
  222 8 8
  223 4 4
  224 1 1
  225 1 1
  226 1 1
  227 3 3
  228 11 11
  229 24 24
  230 15 15
  231 11 11
  232 11 11
  233 2 2
  234 1 1
  237 1 1
  239 1 1
  240 4 4
  241 3 3
  242 9 9
  243 7 7
  244 11 11
  245 17 17
  246 9 9
  247 4 4
  248 4 4
  249 1 1
  253 1 1
  254 4 4
  255 9 9
  256 7 7
  257 3 3
  258 2 2
  259 4 4
  260 5 5
  263 1 1
  265 1 1
  266 1 1
  269 1 1
  270 17 17
  271 8 8
  272 5 5
  273 1 1
  275 3 3
  276 222 222
  277 82 82
  278 32 32
  279 10 10
  280 3 3
  286 5 5
  287 1 1
  288 54 54
  289 14 14
  290 6 6
  291 14 14
  292 5 5
  293 2 2
  301 7 7
  302 12 12
  303 3 3
  304 1 1
  305 23 23
  306 12 12
  307 77 77
  308 23 23
  309 11 11
  310 2 2
  314 1 1
  316 1 1
  317 3 3
  318 8 8
  319 119 119
  320 40 40
  321 20 20
  322 4 4
  329 1 1
  330 1 1
  331 1 1
  344 4 4
  345 3 3
  346 4 4
  347 2 2
  359 1 1
  360 4 4
  361 2 2
  376 2 2
  377 1 1
  378 8 8
  379 2 2
  380 1 1
  391 5 5
  392 2 2
  409 1 1
//