ACCESSION: MSBNK-Osaka_Univ-OUF00217
RECORD_TITLE: D-Tagatose; GC-EI-TOF; MS; n TMS; RT:710.731 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$NAME: D-Tagatose
CH$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$LINK: CAS 87-81-0
CH$LINK: CHEBI 16443 47693
CH$LINK: CHEMSPIDER 83142
CH$LINK: PUBCHEM CID:92092
CH$LINK: INCHIKEY BJHIKXHVCXFQLS-PQLUHFTBSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1847.441
AC$CHROMATOGRAPHY: RETENTION_TIME 710.731 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxs-0931000000-9deccc61a68dc8c51aa7
PK$NUM_PEAK: 208
PK$PEAK: m/z int. rel.int.
  85 26 26
  86 13 13
  87 21 21
  88 14 14
  89 195 195
  90 18 18
  91 9 9
  92 1 1
  93 1 1
  94 2 2
  95 1 1
  96 2 2
  97 2 2
  98 6 6
  99 10 10
  100 28 28
  101 48 48
  102 16 16
  103 999 999
  104 99 99
  105 65 65
  106 6 6
  107 2 2
  108 1 1
  110 2 2
  111 5 5
  112 2 2
  113 18 18
  114 145 145
  115 33 33
  116 22 22
  117 136 136
  118 18 18
  119 27 27
  120 3 3
  121 2 2
  124 2 2
  125 1 1
  126 7 7
  127 6 6
  128 9 9
  129 112 112
  130 24 24
  131 56 56
  132 11 11
  133 143 143
  134 21 21
  135 13 13
  136 1 1
  138 1 1
  140 3 3
  141 4 4
  142 15 15
  143 23 23
  144 6 6
  145 12 12
  146 3 3
  147 501 501
  148 82 82
  149 56 56
  150 7 7
  151 4 4
  152 3 3
  153 1 1
  154 3 3
  155 2 2
  156 6 6
  157 23 23
  158 8 8
  159 7 7
  160 2 2
  161 4 4
  162 1 1
  163 18 18
  164 3 3
  165 2 2
  166 1 1
  167 1 1
  168 5 5
  169 2 2
  170 7 7
  171 2 2
  172 21 21
  173 38 38
  174 11 11
  175 17 17
  176 4 4
  177 7 7
  178 1 1
  179 1 1
  180 3 3
  181 1 1
  182 2 2
  184 1 1
  185 1 1
  186 4 4
  187 3 3
  188 6 6
  189 100 100
  190 25 25
  191 48 48
  192 9 9
  193 5 5
  194 1 1
  196 4 4
  197 1 1
  198 6 6
  199 1 1
  200 4 4
  201 17 17
  202 17 17
  203 11 11
  204 37 37
  205 49 49
  206 11 11
  207 10 10
  208 2 2
  209 1 1
  214 7 7
  215 3 3
  216 10 10
  217 627 627
  218 136 136
  219 62 62
  220 9 9
  221 16 16
  222 4 4
  223 2 2
  228 2 2
  229 6 6
  230 5 5
  231 13 13
  232 5 5
  233 2 2
  240 3 3
  241 1 1
  242 2 2
  243 2 2
  244 7 7
  245 3 3
  246 2 2
  247 1 1
  254 1 1
  255 1 1
  256 5 5
  257 2 2
  258 1 1
  260 2 2
  261 1 1
  262 23 23
  263 17 17
  264 5 5
  265 2 2
  266 1 1
  268 2 2
  269 1 1
  270 2 2
  271 1 1
  272 1 1
  274 1 1
  275 3 3
  276 6 6
  277 39 39
  278 16 16
  279 8 8
  280 2 2
  281 1 1
  286 1 1
  288 1 1
  291 5 5
  292 2 2
  293 1 1
  300 1 1
  302 1 1
  303 1 1
  304 1 1
  305 4 4
  306 4 4
  307 179 179
  308 58 58
  309 28 28
  310 6 6
  311 1 1
  318 2 2
  319 7 7
  320 3 3
  321 1 1
  330 1 1
  332 1 1
  333 4 4
  334 5 5
  335 10 10
  336 7 7
  337 3 3
  344 1 1
  350 1 1
  358 1 1
  359 1 1
  363 1 1
  364 22 22
  365 10 10
  366 5 5
  367 1 1
  376 2 2
  377 1 1
  390 2 2
  391 1 1
  464 1 1
//