ACCESSION: MSBNK-Osaka_Univ-OUF00156
RECORD_TITLE: D-(+)-Allose; GC-EI-TOF; MS; n TMS; RT:715.294 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$NAME: D-(+)-Allose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.06339
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C(O)1
CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
CH$LINK: CAS 2595-97-3
CH$LINK: CHEMSPIDER 23139
CH$LINK: KEGG C01662
CH$LINK: PUBCHEM 24749
CH$LINK: INCHIKEY WQZGKKKJIJFFOK-IVMDWMLBSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1858.436
AC$CHROMATOGRAPHY: RETENTION_TIME 715.294 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-066s-0931000000-f283886e60a0fc2d142c
PK$NUM_PEAK: 221
PK$PEAK: m/z int. rel.int.
  85 19 19
  86 24 24
  87 24 24
  88 23 23
  89 256 256
  90 26 26
  91 12 12
  92 2 2
  93 1 1
  94 2 2
  95 2 2
  96 3 3
  97 13 13
  98 7 7
  99 20 20
  100 51 51
  101 77 77
  102 40 40
  103 399 399
  104 42 42
  105 99 99
  106 11 11
  107 5 5
  108 1 1
  109 1 1
  110 5 5
  111 10 10
  112 8 8
  113 17 17
  114 47 47
  115 30 30
  116 29 29
  117 356 356
  118 38 38
  119 35 35
  120 3 3
  121 2 2
  124 1 1
  125 2 2
  126 7 7
  127 15 15
  128 16 16
  129 422 422
  130 74 74
  131 102 102
  132 18 18
  133 230 230
  134 32 32
  135 21 21
  136 2 2
  137 1 1
  138 2 2
  139 2 2
  140 4 4
  141 9 9
  142 17 17
  143 52 52
  144 10 10
  145 30 30
  146 8 8
  147 999 999
  148 160 160
  149 105 105
  150 13 13
  151 7 7
  152 3 3
  153 2 2
  154 4 4
  155 6 6
  156 6 6
  157 311 311
  158 53 53
  159 25 25
  160 321 321
  161 55 55
  162 18 18
  163 31 31
  164 5 5
  165 3 3
  166 1 1
  167 1 1
  168 5 5
  169 10 10
  170 6 6
  171 4 4
  172 10 10
  173 15 15
  174 7 7
  175 17 17
  176 4 4
  177 11 11
  178 3 3
  179 2 2
  180 2 2
  181 2 2
  182 3 3
  183 1 1
  184 2 2
  185 2 2
  186 10 10
  187 5 5
  188 4 4
  189 109 109
  190 32 32
  191 50 50
  192 11 11
  193 5 5
  194 1 1
  195 1 1
  196 2 2
  198 2 2
  199 1 1
  200 5 5
  201 23 23
  202 9 9
  203 16 16
  204 112 112
  205 594 594
  206 122 122
  207 62 62
  208 10 10
  209 3 3
  210 7 7
  211 2 2
  212 1 1
  213 1 1
  214 5 5
  215 11 11
  216 28 28
  217 260 260
  218 58 58
  219 26 26
  220 5 5
  221 18 18
  222 5 5
  223 3 3
  224 1 1
  226 1 1
  227 1 1
  228 6 6
  229 89 89
  230 27 27
  231 35 35
  232 13 13
  233 19 19
  234 15 15
  235 5 5
  236 1 1
  237 1 1
  238 1 1
  239 1 1
  240 3 3
  241 2 2
  242 2 2
  243 8 8
  244 8 8
  245 7 7
  246 11 11
  247 6 6
  248 2 2
  249 1 1
  254 1 1
  255 1 1
  256 3 3
  257 1 1
  258 1 1
  259 3 3
  260 2 2
  261 1 1
  262 11 11
  263 3 3
  264 1 1
  265 2 2
  266 1 1
  268 2 2
  269 3 3
  270 2 2
  271 1 1
  272 1 1
  274 9 9
  275 3 3
  276 1 1
  277 12 12
  278 6 6
  279 3 3
  281 1 1
  284 1 1
  290 1 1
  291 18 18
  292 6 6
  293 3 3
  300 4 4
  301 1 1
  302 1 1
  304 2 2
  305 21 21
  306 9 9
  307 14 14
  308 4 4
  309 1 1
  317 1 1
  318 14 14
  319 495 495
  320 159 159
  321 76 76
  322 18 18
  323 4 4
  330 1 1
  331 2 2
  332 1 1
  333 2 2
  343 3 3
  344 4 4
  345 2 2
  346 1 1
  358 1 1
  374 3 3
  375 1 1
  376 4 4
  377 2 2
  464 1 1
//