MassBank Record: OUF00218



 D-Tagatose; GC-EI-TOF; MS; n TMS; RT:702.481 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00218
RECORD_TITLE: D-Tagatose; GC-EI-TOF; MS; n TMS; RT:702.481 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 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 //

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