MassBank Record: OUF00215



 D-(-)-Sorbitol; GC-EI-TOF; MS; n TMS; RT:738.796 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00215
RECORD_TITLE: D-(-)-Sorbitol; GC-EI-TOF; MS; n TMS; RT:738.796 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$NAME: D-(-)-Sorbitol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H14O6 CH$EXACT_MASS: 182.07904 CH$SMILES: OCC([H])(O)C([H])(O)C([H])(O)C([H])(O)CO CH$IUPAC: InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1 CH$LINK: CAS 50-70-4 CH$LINK: CHEBI 17924 CH$LINK: CHEMSPIDER 5576 CH$LINK: KEGG D00096 CH$LINK: PUBCHEM 5780 CH$LINK: INCHIKEY FBPFZTCFMRRESA-JGWLITMVSA-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$CHROMATOGRAPHY: RETENTION_INDEX 1915.850 AC$CHROMATOGRAPHY: RETENTION_TIME 738.796 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0ldj-0941000000-19d96a9ba7ba0c482c83 PK$NUM_PEAK: 180 PK$PEAK: m/z int. rel.int. 85 9 9 86 2 2 87 19 19 88 12 12 89 84 84 90 7 7 91 5 5 92 1 1 93 1 1 94 1 1 95 2 2 96 1 1 97 20 20 98 2 2 99 13 13 100 1 1 101 70 70 102 11 11 103 635 635 104 62 62 105 31 31 106 2 2 107 1 1 109 1 1 111 8 8 112 1 1 113 16 16 114 2 2 115 16 16 116 20 20 117 338 338 118 33 33 119 28 28 120 3 3 121 2 2 125 2 2 127 8 8 128 1 1 129 239 239 130 25 25 131 72 72 132 11 11 133 168 168 134 24 24 135 16 16 136 2 2 137 1 1 139 1 1 141 6 6 142 3 3 143 40 40 144 5 5 145 12 12 146 1 1 147 999 999 148 152 152 149 96 96 150 11 11 151 5 5 153 2 2 155 9 9 156 1 1 157 178 178 158 19 19 159 15 15 160 2 2 161 9 9 162 1 1 163 15 15 164 2 2 165 1 1 167 3 3 168 1 1 169 12 12 170 2 2 171 2 2 173 3 3 175 17 17 176 3 3 177 8 8 178 2 2 179 1 1 181 1 1 183 23 23 184 3 3 185 2 2 187 2 2 188 1 1 189 90 90 190 26 26 191 86 86 192 17 17 193 9 9 194 1 1 201 4 4 202 3 3 203 13 13 204 107 107 205 440 440 206 91 91 207 51 51 208 8 8 209 3 3 215 5 5 216 2 2 217 488 488 218 101 101 219 46 46 220 6 6 221 30 30 222 7 7 223 4 4 224 1 1 229 49 49 230 15 15 231 45 45 232 9 9 233 4 4 234 1 1 237 1 1 239 3 3 241 1 1 243 6 6 244 2 2 245 1 1 246 1 1 247 4 4 248 1 1 249 1 1 250 1 1 255 18 18 256 4 4 257 6 6 258 1 1 259 12 12 260 3 3 261 1 1 263 1 1 265 6 6 266 2 2 267 1 1 273 1 1 277 20 20 278 12 12 279 5 5 280 2 2 291 18 18 292 6 6 293 3 3 305 22 22 306 13 13 307 78 78 308 23 23 309 11 11 310 2 2 317 1 1 318 2 2 319 385 385 320 122 122 321 60 60 322 13 13 323 3 3 329 2 2 330 1 1 331 29 29 332 10 10 333 5 5 334 1 1 344 1 1 345 17 17 346 6 6 347 3 3 409 4 4 410 2 2 411 1 1 419 5 5 420 3 3 421 10 10 422 5 5 423 2 2 //