MassBank Record: OUF00217



 D-Tagatose; GC-EI-TOF; MS; n TMS; RT:710.731 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00217
RECORD_TITLE: D-Tagatose; GC-EI-TOF; MS; n TMS; RT:710.731 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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 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 //