ACCESSION: MSBNK-Osaka_Univ-OUF00157
RECORD_TITLE: D-(+)-Allose; GC-EI-TOF; MS; n TMS; RT:725.844 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$CHROMATOGRAPHY: RETENTION_INDEX 1883.858
AC$CHROMATOGRAPHY: RETENTION_TIME 725.844 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0ldj-0931000000-bee54bd8f09322c97184
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  85 19 19
  86 12 12
  87 26 26
  88 23 23
  89 316 316
  90 29 29
  91 17 17
  92 2 2
  96 18 18
  97 27 27
  98 6 6
  99 19 19
  100 69 69
  101 78 78
  102 42 42
  103 588 588
  104 59 59
  105 72 72
  106 8 8
  111 12 12
  112 2 2
  113 17 17
  114 21 21
  115 25 25
  116 30 30
  117 357 357
  118 41 41
  119 44 44
  120 3 3
  121 2 2
  126 7 7
  127 16 16
  128 9 9
  129 440 440
  130 73 73
  131 108 108
  132 19 19
  133 243 243
  134 39 39
  135 22 22
  136 3 3
  138 1 1
  140 1 1
  141 8 8
  142 10 10
  143 49 49
  144 6 6
  145 14 14
  146 5 5
  147 999 999
  148 162 162
  149 105 105
  150 11 11
  151 5 5
  152 3 3
  154 4 4
  155 3 3
  156 4 4
  157 310 310
  158 50 50
  159 30 30
  160 268 268
  161 58 58
  162 15 15
  163 34 34
  164 4 4
  165 1 1
  168 2 2
  169 12 12
  170 2 2
  171 4 4
  172 11 11
  173 14 14
  174 3 3
  175 18 18
  176 2 2
  177 17 17
  178 4 4
  180 1 1
  182 5 5
  183 1 1
  185 2 2
  186 8 8
  187 8 8
  188 3 3
  189 97 97
  190 32 32
  191 46 46
  192 7 7
  193 5 5
  196 2 2
  197 1 1
  200 4 4
  201 27 27
  202 8 8
  203 18 18
  204 102 102
  205 602 602
  206 119 119
  207 66 66
  208 9 9
  210 2 2
  213 1 1
  214 20 20
  215 9 9
  216 6 6
  217 250 250
  218 56 56
  219 29 29
  220 1 1
  221 21 21
  222 4 4
  223 2 2
  229 85 85
  230 28 28
  231 26 26
  232 9 9
  233 39 39
  234 8 8
  235 13 13
  236 2 2
  237 1 1
  240 1 1
  241 1 1
  242 3 3
  243 9 9
  244 4 4
  245 9 9
  246 4 4
  247 5 5
  257 1 1
  259 6 6
  262 2 2
  266 1 1
  268 8 8
  270 2 2
  273 1 1
  274 4 4
  275 2 2
  277 15 15
  278 4 4
  279 2 2
  291 19 19
  292 3 3
  300 1 1
  304 1 1
  305 15 15
  306 6 6
  307 11 11
  308 1 1
  318 17 17
  319 459 459
  320 159 159
  321 74 74
  322 16 16
  323 3 3
  331 2 2
  333 1 1
  344 2 2
  349 1 1
  374 1 1
  376 1 1
  377 1 1
//