MassBank Record: OUF00327



 L-(-)-Sorbose; GC-EI-TOF; MS; n TMS; RT:711.666 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00327
RECORD_TITLE: L-(-)-Sorbose; GC-EI-TOF; MS; n TMS; RT:711.666 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$NAME: L-(-)-Sorbose CH$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+/m0/s1 CH$LINK: CAS 87-79-6 CH$LINK: CHEBI 13172 17266 CH$LINK: CHEMSPIDER 6638 CH$LINK: PUBCHEM 6904 CH$LINK: INCHIKEY BJHIKXHVCXFQLS-OTWZMJIISA-N
AC$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 1849.694 AC$CHROMATOGRAPHY: RETENTION_TIME 711.666 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0uxr-0930000000-5c7e066a1c547514ac20 PK$NUM_PEAK: 182 PK$PEAK: m/z int. rel.int. 85 12 12 86 6 6 87 15 15 88 15 15 89 146 146 90 13 13 91 6 6 92 1 1 94 2 2 96 2 2 97 1 1 98 4 4 99 9 9 100 24 24 101 37 37 102 12 12 103 999 999 104 98 98 105 47 47 106 4 4 107 1 1 110 1 1 111 3 3 112 2 2 113 11 11 114 30 30 115 16 16 116 13 13 117 142 142 118 17 17 119 19 19 120 2 2 121 1 1 125 1 1 126 7 7 127 5 5 128 8 8 129 83 83 130 17 17 131 47 47 132 8 8 133 157 157 134 21 21 135 11 11 136 1 1 140 3 3 141 3 3 142 10 10 143 17 17 144 5 5 145 10 10 146 4 4 147 371 371 148 59 59 149 40 40 150 5 5 151 3 3 152 1 1 154 2 2 155 1 1 156 5 5 157 17 17 158 7 7 159 6 6 160 2 2 161 4 4 162 1 1 163 16 16 164 3 3 165 2 2 166 1 1 168 3 3 169 1 1 170 2 2 171 1 1 172 29 29 173 35 35 174 9 9 175 14 14 176 3 3 177 8 8 178 1 1 179 1 1 180 2 2 182 1 1 184 1 1 185 1 1 186 3 3 187 3 3 188 6 6 189 61 61 190 15 15 191 34 34 192 6 6 193 3 3 196 1 1 198 2 2 199 1 1 200 4 4 201 16 16 202 12 12 203 8 8 204 32 32 205 42 42 206 10 10 207 10 10 208 2 2 209 1 1 214 6 6 215 2 2 216 11 11 217 471 471 218 100 100 219 46 46 220 7 7 221 11 11 222 2 2 223 1 1 228 2 2 229 3 3 230 6 6 231 12 12 232 4 4 233 2 2 235 2 2 240 1 1 242 2 2 243 1 1 244 6 6 245 2 2 246 2 2 247 4 4 248 1 1 254 1 1 256 6 6 257 2 2 258 1 1 260 5 5 261 2 2 262 5 5 263 10 10 264 3 3 265 1 1 268 1 1 270 1 1 272 1 1 274 1 1 275 2 2 276 3 3 277 31 31 278 13 13 279 6 6 280 2 2 288 3 3 289 1 1 291 5 5 292 2 2 293 1 1 302 3 3 303 2 2 304 1 1 305 3 3 306 3 3 307 143 143 308 44 44 309 21 21 310 5 5 311 1 1 318 2 2 319 2 2 320 1 1 330 2 2 332 1 1 333 2 2 334 4 4 335 9 9 336 3 3 337 1 1 350 1 1 364 16 16 365 6 6 366 3 3 //