ACCESSION: MSBNK-Osaka_Univ-OUF00345
RECORD_TITLE: D-Mannose; GC-EI-TOF; MS; n TMS; RT:718.012 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$CHROMATOGRAPHY: RETENTION_INDEX 1864.986
AC$CHROMATOGRAPHY: RETENTION_TIME 718.012 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-066s-0931000000-a6d20a22e7387a4442d1
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
  85 19 19
  86 25 25
  87 24 24
  88 23 23
  89 250 250
  90 24 24
  91 14 14
  92 1 1
  93 2 2
  94 2 2
  95 2 2
  96 3 3
  97 12 12
  98 6 6
  99 21 21
  100 52 52
  101 76 76
  102 41 41
  103 431 431
  104 45 45
  105 99 99
  106 11 11
  107 5 5
  108 1 1
  109 1 1
  110 4 4
  111 10 10
  112 8 8
  113 18 18
  114 46 46
  115 32 32
  116 29 29
  117 342 342
  118 37 37
  119 35 35
  120 4 4
  121 2 2
  124 1 1
  125 2 2
  126 8 8
  127 16 16
  128 16 16
  129 381 381
  130 74 74
  131 100 100
  132 19 19
  133 228 228
  134 32 32
  135 20 20
  136 2 2
  137 1 1
  138 2 2
  139 1 1
  140 4 4
  141 8 8
  142 19 19
  143 51 51
  144 10 10
  145 27 27
  146 8 8
  147 999 999
  148 161 161
  149 104 104
  150 14 14
  151 7 7
  152 3 3
  153 2 2
  154 4 4
  155 4 4
  156 6 6
  157 273 273
  158 51 51
  159 23 23
  160 440 440
  161 81 81
  162 24 24
  163 32 32
  164 5 5
  165 2 2
  166 1 1
  167 1 1
  168 6 6
  169 10 10
  170 6 6
  171 3 3
  172 11 11
  173 15 15
  174 7 7
  175 17 17
  176 3 3
  177 14 14
  178 3 3
  179 2 2
  180 3 3
  181 2 2
  182 2 2
  183 1 1
  184 1 1
  185 2 2
  186 10 10
  187 4 4
  188 4 4
  189 79 79
  190 26 26
  191 52 52
  192 11 11
  193 6 6
  194 1 1
  196 2 2
  197 1 1
  198 2 2
  199 1 1
  200 5 5
  201 25 25
  202 9 9
  203 16 16
  204 91 91
  205 534 534
  206 109 109
  207 59 59
  208 9 9
  209 3 3
  210 11 11
  211 2 2
  212 1 1
  214 4 4
  215 11 11
  216 29 29
  217 306 306
  218 68 68
  219 31 31
  220 6 6
  221 22 22
  222 6 6
  223 3 3
  224 1 1
  226 1 1
  228 5 5
  229 75 75
  230 23 23
  231 33 33
  232 12 12
  233 18 18
  234 14 14
  235 3 3
  236 1 1
  237 1 1
  240 3 3
  241 1 1
  242 3 3
  243 7 7
  244 9 9
  245 6 6
  246 10 10
  247 6 6
  248 2 2
  249 1 1
  254 1 1
  256 4 4
  257 1 1
  259 3 3
  260 3 3
  261 2 2
  262 9 9
  263 3 3
  264 1 1
  265 2 2
  266 1 1
  268 3 3
  269 7 7
  270 4 4
  271 2 2
  272 1 1
  274 12 12
  275 4 4
  276 1 1
  277 13 13
  278 6 6
  279 2 2
  290 1 1
  291 25 25
  292 8 8
  293 4 4
  300 5 5
  301 1 1
  302 1 1
  304 2 2
  305 20 20
  306 8 8
  307 15 15
  308 5 5
  309 1 1
  317 1 1
  318 12 12
  319 405 405
  320 139 139
  321 65 65
  322 16 16
  323 4 4
  331 2 2
  332 1 1
  333 2 2
  334 1 1
  343 2 2
  344 3 3
  345 1 1
  358 1 1
  364 6 6
  365 4 4
  366 1 1
  374 1 1
  376 2 2
//