MassBank Record: OUF00157



 D-(+)-Allose; GC-EI-TOF; MS; n TMS; RT:725.844 sec 
Mass Spectrum
Chemical Structure
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ACCESSION: OUF00157
RECORD_TITLE: D-(+)-Allose; GC-EI-TOF; MS; n TMS; RT:725.844 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$NAME: D-(+)-Allose CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H12O6 CH$EXACT_MASS: 180.06339 CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1 CH$LINK: CAS 2595-97-3 CH$LINK: CHEMSPIDER 23139 CH$LINK: KEGG C01662 CH$LINK: PUBCHEM 24749 CH$LINK: INCHIKEY WQZGKKKJIJFFOK-IVMDWMLBSA-N
AC$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 1883.858 AC$CHROMATOGRAPHY: RETENTION_TIME 725.844 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0ldj-0931000000-bee54bd8f09322c97184 PK$NUM_PEAK: 163 PK$PEAK: m/z int. rel.int. 85 19 19 86 12 12 87 26 26 88 23 23 89 316 316 90 29 29 91 17 17 92 2 2 96 18 18 97 27 27 98 6 6 99 19 19 100 69 69 101 78 78 102 42 42 103 588 588 104 59 59 105 72 72 106 8 8 111 12 12 112 2 2 113 17 17 114 21 21 115 25 25 116 30 30 117 357 357 118 41 41 119 44 44 120 3 3 121 2 2 126 7 7 127 16 16 128 9 9 129 440 440 130 73 73 131 108 108 132 19 19 133 243 243 134 39 39 135 22 22 136 3 3 138 1 1 140 1 1 141 8 8 142 10 10 143 49 49 144 6 6 145 14 14 146 5 5 147 999 999 148 162 162 149 105 105 150 11 11 151 5 5 152 3 3 154 4 4 155 3 3 156 4 4 157 310 310 158 50 50 159 30 30 160 268 268 161 58 58 162 15 15 163 34 34 164 4 4 165 1 1 168 2 2 169 12 12 170 2 2 171 4 4 172 11 11 173 14 14 174 3 3 175 18 18 176 2 2 177 17 17 178 4 4 180 1 1 182 5 5 183 1 1 185 2 2 186 8 8 187 8 8 188 3 3 189 97 97 190 32 32 191 46 46 192 7 7 193 5 5 196 2 2 197 1 1 200 4 4 201 27 27 202 8 8 203 18 18 204 102 102 205 602 602 206 119 119 207 66 66 208 9 9 210 2 2 213 1 1 214 20 20 215 9 9 216 6 6 217 250 250 218 56 56 219 29 29 220 1 1 221 21 21 222 4 4 223 2 2 229 85 85 230 28 28 231 26 26 232 9 9 233 39 39 234 8 8 235 13 13 236 2 2 237 1 1 240 1 1 241 1 1 242 3 3 243 9 9 244 4 4 245 9 9 246 4 4 247 5 5 257 1 1 259 6 6 262 2 2 266 1 1 268 8 8 270 2 2 273 1 1 274 4 4 275 2 2 277 15 15 278 4 4 279 2 2 291 19 19 292 3 3 300 1 1 304 1 1 305 15 15 306 6 6 307 11 11 308 1 1 318 17 17 319 459 459 320 159 159 321 74 74 322 16 16 323 3 3 331 2 2 333 1 1 344 2 2 349 1 1 374 1 1 376 1 1 377 1 1 //