ACCESSION: MSBNK-Osaka_Univ-OUF00004
RECORD_TITLE: 1,6-Anhydro-beta-D-glucose; GC-EI-TOF; MS; n TMS; RT:645.412 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$NAME: 1,6-Anhydroglucose
CH$NAME: 1,6-Anhydro-beta-D-glucose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₀O₅
CH$EXACT_MASS: 162.05282
CH$SMILES: C1[C@@H]2[C@H]([C@@H]([C@H]([C@H](O1)O2)O)O)O
CH$IUPAC: InChI=1S/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
CH$LINK: CAS 498-07-7
CH$LINK: CHEMSPIDER 71361
CH$LINK: PUBCHEM CID:2724705
CH$LINK: INCHIKEY TWNIBLMWSKIRAT-VFUOTHLCSA-N
CH$LINK: COMPTOX DTXSID90904321

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$CHROMATOGRAPHY: RETENTION_INDEX 1695.580
AC$CHROMATOGRAPHY: RETENTION_TIME 645.412 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxr-0950000000-70ad01d41ff4333eadf9
PK$NUM_PEAK: 176
PK$PEAK: m/z int. rel.int.
  85 70 70
  86 14 14
  87 36 36
  88 15 15
  89 47 47
  90 10 10
  91 8 8
  92 2 2
  93 2 2
  94 4 4
  95 9 9
  96 8 8
  97 27 27
  98 16 16
  99 62 62
  100 10 10
  101 230 230
  102 33 33
  103 418 418
  104 41 41
  105 37 37
  106 3 3
  107 3 3
  108 1 1
  109 23 23
  110 3 3
  111 40 40
  112 7 7
  113 68 68
  114 13 13
  115 62 62
  116 129 129
  117 213 213
  118 28 28
  119 46 46
  120 6 6
  121 5 5
  122 1 1
  123 1 1
  124 2 2
  125 9 9
  126 5 5
  127 34 34
  128 9 9
  129 442 442
  130 61 61
  131 141 141
  132 25 25
  133 296 296
  134 44 44
  135 36 36
  136 6 6
  137 6 6
  138 1 1
  139 6 6
  140 3 3
  141 16 16
  142 66 66
  143 153 153
  144 24 24
  145 34 34
  146 8 8
  147 627 627
  148 104 104
  149 101 101
  150 14 14
  151 11 11
  152 16 16
  153 9 9
  154 5 5
  155 76 76
  156 13 13
  157 34 34
  158 5 5
  159 29 29
  160 5 5
  161 75 75
  162 11 11
  163 22 22
  164 4 4
  165 2 2
  167 1 1
  168 3 3
  169 36 36
  170 20 20
  171 58 58
  172 11 11
  173 11 11
  174 11 11
  175 15 15
  176 2 2
  177 37 37
  178 6 6
  179 3 3
  181 1 1
  182 1 1
  183 22 22
  184 3 3
  185 4 4
  186 1 1
  187 6 6
  188 2 2
  189 228 228
  190 63 63
  191 204 204
  192 37 37
  193 20 20
  194 3 3
  195 3 3
  196 3 3
  197 4 4
  198 4 4
  199 15 15
  200 7 7
  201 7 7
  202 2 2
  203 18 18
  204 999 999
  205 205 205
  206 94 94
  207 17 17
  208 3 3
  209 1 1
  213 1 1
  214 1 1
  215 15 15
  216 9 9
  217 868 868
  218 190 190
  219 85 85
  220 15 15
  221 13 13
  222 3 3
  223 1 1
  227 3 3
  229 6 6
  230 6 6
  231 17 17
  232 4 4
  233 3 3
  234 2 2
  239 1 1
  241 2 2
  242 9 9
  243 55 55
  244 18 18
  245 22 22
  246 6 6
  247 3 3
  249 1 1
  255 1 1
  257 3 3
  259 5 5
  260 17 17
  261 9 9
  262 3 3
  263 1 1
  265 1 1
  271 1 1
  273 10 10
  274 2 2
  275 1 1
  291 1 1
  304 3 3
  305 5 5
  306 2 2
  317 15 15
  318 5 5
  319 1 1
  331 1 1
  332 12 12
  333 105 105
  334 40 40
  335 19 19
  336 4 4
  363 1 1
//