ACCESSION: MSBNK-Osaka_Univ-OUF00218
RECORD_TITLE: D-Tagatose; GC-EI-TOF; MS; n TMS; RT:702.481 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$CHROMATOGRAPHY: RETENTION_INDEX 1827.561
AC$CHROMATOGRAPHY: RETENTION_TIME 702.481 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0uxr-0930000000-e1672ba6560efb925aa5
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  85 13 13
  86 6 6
  87 18 18
  88 16 16
  89 140 140
  90 14 14
  91 7 7
  92 1 1
  94 1 1
  96 1 1
  97 1 1
  98 5 5
  99 11 11
  100 27 27
  101 40 40
  102 14 14
  103 999 999
  104 100 100
  105 50 50
  106 3 3
  110 1 1
  111 3 3
  112 2 2
  113 12 12
  114 38 38
  115 20 20
  116 14 14
  117 153 153
  118 19 19
  119 22 22
  120 2 2
  121 1 1
  126 8 8
  127 6 6
  128 9 9
  129 97 97
  130 18 18
  131 52 52
  132 10 10
  133 171 171
  134 23 23
  135 13 13
  136 1 1
  140 2 2
  141 2 2
  142 12 12
  143 19 19
  144 5 5
  145 12 12
  146 3 3
  147 394 394
  148 65 65
  149 43 43
  150 5 5
  151 3 3
  152 1 1
  153 1 1
  154 2 2
  155 1 1
  156 5 5
  157 17 17
  158 8 8
  159 7 7
  160 2 2
  161 3 3
  162 1 1
  163 17 17
  164 2 2
  165 1 1
  168 2 2
  169 1 1
  170 2 2
  171 1 1
  172 27 27
  173 38 38
  174 9 9
  175 16 16
  176 3 3
  177 9 9
  178 1 1
  179 1 1
  180 2 2
  186 4 4
  187 3 3
  188 7 7
  189 88 88
  190 21 21
  191 43 43
  192 8 8
  193 4 4
  198 2 2
  200 4 4
  201 19 19
  202 13 13
  203 10 10
  204 31 31
  205 44 44
  206 10 10
  207 11 11
  208 2 2
  214 9 9
  215 3 3
  216 16 16
  217 540 540
  218 116 116
  219 55 55
  220 8 8
  221 14 14
  222 3 3
  223 1 1
  228 1 1
  229 2 2
  230 5 5
  231 14 14
  232 5 5
  233 2 2
  235 2 2
  240 2 2
  242 2 2
  243 2 2
  244 10 10
  245 4 4
  246 2 2
  247 5 5
  248 1 1
  254 1 1
  256 7 7
  257 2 2
  258 1 1
  260 5 5
  261 2 2
  262 5 5
  263 13 13
  264 3 3
  265 2 2
  268 1 1
  270 1 1
  272 1 1
  274 2 2
  275 4 4
  276 5 5
  277 36 36
  278 16 16
  279 8 8
  280 1 1
  288 2 2
  291 5 5
  292 1 1
  293 1 1
  302 1 1
  303 1 1
  305 2 2
  306 3 3
  307 151 151
  308 53 53
  309 25 25
  310 6 6
  311 1 1
  318 1 1
  319 2 2
  332 1 1
  333 2 2
  334 4 4
  335 10 10
  336 4 4
  337 1 1
  364 19 19
  365 9 9
  366 3 3
//