ACCESSION: MSBNK-Osaka_Univ-OUF00346
RECORD_TITLE: D-Mannose; GC-EI-TOF; MS; n TMS; RT:725.212 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$NAME: D-Mannose
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₁₂O₆
CH$EXACT_MASS: 180.06339
CH$SMILES: OCC(O)C(O)C(O)C(O)C=O
CH$IUPAC: InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4-,5-,6-/m1/s1
CH$LINK: CAS 31103-86-3
CH$LINK: CHEBI 37675
CH$LINK: CHEMSPIDER 141983
CH$LINK: PUBCHEM CID:161658
CH$LINK: INCHIKEY GZCGUPFRVQAUEE-KVTDHHQDSA-N
CH$LINK: COMPTOX DTXSID10184224

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$CHROMATOGRAPHY: RETENTION_INDEX 1882.335
AC$CHROMATOGRAPHY: RETENTION_TIME 725.212 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0ktb-0921000000-6e8559fa9fc1e60df426
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  85 18 18
  86 12 12
  87 22 22
  88 23 23
  89 302 302
  90 28 28
  91 16 16
  94 1 1
  95 2 2
  96 12 12
  97 18 18
  98 5 5
  99 18 18
  100 69 69
  101 73 73
  102 43 43
  103 645 645
  104 67 67
  105 78 78
  106 13 13
  107 2 2
  111 7 7
  112 4 4
  113 15 15
  114 23 23
  115 27 27
  116 31 31
  117 342 342
  118 37 37
  119 44 44
  120 4 4
  126 2 2
  127 12 12
  128 11 11
  129 381 381
  130 66 66
  131 109 109
  132 17 17
  133 291 291
  134 40 40
  135 22 22
  136 1 1
  138 2 2
  140 3 3
  141 5 5
  142 14 14
  143 48 48
  144 6 6
  145 13 13
  146 5 5
  147 999 999
  148 165 165
  149 106 106
  150 11 11
  151 4 4
  152 3 3
  154 2 2
  155 6 6
  156 3 3
  157 258 258
  158 47 47
  159 26 26
  160 418 418
  161 93 93
  162 25 25
  163 36 36
  164 5 5
  169 14 14
  170 5 5
  171 3 3
  172 11 11
  173 13 13
  174 3 3
  175 17 17
  177 20 20
  178 5 5
  181 3 3
  182 2 2
  184 1 1
  185 3 3
  186 7 7
  187 6 6
  188 6 6
  189 88 88
  190 27 27
  191 43 43
  192 7 7
  193 2 2
  194 1 1
  196 5 5
  200 5 5
  201 30 30
  202 9 9
  203 16 16
  204 80 80
  205 536 536
  206 110 110
  207 65 65
  208 9 9
  209 3 3
  210 2 2
  212 1 1
  213 1 1
  214 15 15
  215 5 5
  216 5 5
  217 247 247
  218 60 60
  219 27 27
  220 2 2
  221 21 21
  222 2 2
  226 2 2
  228 2 2
  229 73 73
  230 24 24
  231 23 23
  232 5 5
  233 34 34
  234 13 13
  235 10 10
  237 1 1
  240 2 2
  242 5 5
  243 6 6
  244 5 5
  245 8 8
  246 1 1
  247 5 5
  259 3 3
  260 1 1
  261 2 2
  268 6 6
  269 2 2
  270 5 5
  273 3 3
  274 3 3
  275 2 2
  277 13 13
  278 6 6
  285 1 1
  291 20 20
  292 8 8
  300 3 3
  301 1 1
  303 1 1
  305 12 12
  306 5 5
  307 11 11
  308 2 2
  309 1 1
  313 1 1
  316 1 1
  318 10 10
  319 388 388
  320 139 139
  321 69 69
  322 14 14
  323 3 3
  333 1 1
  334 1 1
  337 2 2
  338 1 1
  347 1 1
  365 2 2
  374 5 5
  376 2 2
  383 1 1
  403 1 1
  430 3 3
  438 2 2
  442 2 2
  494 1 1
  496 1 1
//