ACCESSION: MSBNK-Osaka_Univ-OUF00429
RECORD_TITLE: Psicose; GC-EI-TOF; MS; n TMS; RT:705.607 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$NAME: Psicose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.06339
CH$SMILES: OCC(O)C(O)C(O)C(=O)CO
CH$IUPAC: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1
CH$LINK: CAS 551-68-8
CH$LINK: CHEBI 27605
CH$LINK: CHEMSPIDER 81254
CH$LINK: PUBCHEM CID:90008
CH$LINK: INCHIKEY BJHIKXHVCXFQLS-PUFIMZNGSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1835.095
AC$CHROMATOGRAPHY: RETENTION_TIME 705.607 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxr-0931000000-bb7ef2471034222203bd
PK$NUM_PEAK: 178
PK$PEAK: m/z int. rel.int.
  85 12 12
  86 6 6
  87 16 16
  88 13 13
  89 146 146
  90 13 13
  91 7 7
  92 1 1
  94 2 2
  96 1 1
  97 1 1
  98 4 4
  99 9 9
  100 25 25
  101 39 39
  102 13 13
  103 999 999
  104 100 100
  105 49 49
  106 4 4
  107 1 1
  110 1 1
  111 3 3
  112 2 2
  113 12 12
  114 30 30
  115 18 18
  116 14 14
  117 143 143
  118 17 17
  119 21 21
  120 2 2
  121 1 1
  126 7 7
  127 5 5
  128 8 8
  129 88 88
  130 19 19
  131 51 51
  132 10 10
  133 164 164
  134 23 23
  135 12 12
  136 1 1
  140 2 2
  141 2 2
  142 10 10
  143 18 18
  144 5 5
  145 11 11
  146 4 4
  147 389 389
  148 64 64
  149 42 42
  150 5 5
  151 3 3
  152 2 2
  154 2 2
  155 1 1
  156 4 4
  157 19 19
  158 8 8
  159 7 7
  160 2 2
  161 4 4
  162 1 1
  163 16 16
  164 3 3
  165 1 1
  166 1 1
  168 2 2
  169 1 1
  170 2 2
  171 1 1
  172 33 33
  173 36 36
  174 8 8
  175 14 14
  176 3 3
  177 9 9
  178 2 2
  179 1 1
  180 2 2
  182 1 1
  184 1 1
  185 1 1
  186 4 4
  187 3 3
  188 7 7
  189 81 81
  190 20 20
  191 40 40
  192 8 8
  193 4 4
  196 1 1
  198 2 2
  200 3 3
  201 18 18
  202 13 13
  203 9 9
  204 30 30
  205 41 41
  206 10 10
  207 9 9
  208 2 2
  209 1 1
  214 6 6
  215 3 3
  216 12 12
  217 497 497
  218 106 106
  219 51 51
  220 9 9
  221 13 13
  222 3 3
  223 1 1
  228 2 2
  229 3 3
  230 6 6
  231 14 14
  232 5 5
  233 3 3
  235 3 3
  240 2 2
  242 2 2
  243 1 1
  244 7 7
  245 2 2
  246 2 2
  247 3 3
  248 1 1
  254 1 1
  256 7 7
  257 2 2
  258 1 1
  260 6 6
  261 3 3
  262 6 6
  263 11 11
  264 4 4
  265 2 2
  268 1 1
  270 1 1
  274 1 1
  275 3 3
  276 5 5
  277 34 34
  278 14 14
  279 7 7
  280 2 2
  286 1 1
  288 2 2
  291 7 7
  292 2 2
  293 1 1
  302 1 1
  303 2 2
  304 1 1
  305 3 3
  306 3 3
  307 156 156
  308 53 53
  309 26 26
  310 6 6
  311 1 1
  318 1 1
  319 3 3
  320 1 1
  330 1 1
  333 2 2
  334 5 5
  335 10 10
  336 4 4
  337 2 2
  364 19 19
  365 9 9
  366 4 4
  367 1 1
//