MassBank Record: OUF00492



 Xylitol; GC-EI-TOF; MS; n TMS; RT:640.494 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00492
RECORD_TITLE: Xylitol; GC-EI-TOF; MS; n TMS; RT:640.494 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$NAME: Xylitol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H12O5 CH$EXACT_MASS: 152.06847 CH$SMILES: OCC(O)C(O)C(O)CO CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5+ CH$LINK: CAS 87-99-0 CH$LINK: CHEBI 15963 17151 CH$LINK: CHEMSPIDER 6646 CH$LINK: PUBCHEM 6912 CH$LINK: INCHIKEY HEBKCHPVOIAQTA-SCDXWVJYSA-N
AC$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 1684.877 AC$CHROMATOGRAPHY: RETENTION_TIME 640.494 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0gba-0940000000-64e78d1e92fe9d145937 PK$NUM_PEAK: 162 PK$PEAK: m/z int. rel.int. 85 15 15 86 4 4 87 25 25 88 23 23 89 96 96 90 10 10 91 5 5 92 1 1 93 1 1 94 1 1 95 2 2 96 1 1 97 6 6 98 2 2 99 16 16 100 3 3 101 99 99 102 16 16 103 994 994 104 97 97 105 48 48 106 3 3 107 1 1 109 1 1 111 10 10 112 2 2 113 22 22 114 4 4 115 23 23 116 44 44 117 346 346 118 38 38 119 34 34 120 4 4 121 2 2 125 2 2 126 1 1 127 9 9 128 2 2 129 410 410 130 53 53 131 106 106 132 16 16 133 219 219 134 31 31 135 20 20 136 2 2 137 1 1 139 1 1 140 1 1 141 5 5 142 7 7 143 39 39 144 6 6 145 16 16 146 4 4 147 944 944 148 152 152 149 101 101 150 12 12 151 6 6 152 1 1 153 5 5 154 1 1 155 16 16 156 3 3 157 71 71 158 10 10 159 9 9 160 2 2 161 9 9 162 2 2 163 13 13 164 2 2 165 1 1 168 1 1 169 4 4 170 5 5 171 10 10 172 2 2 173 4 4 174 2 2 175 25 25 176 5 5 177 13 13 178 2 2 179 2 2 185 1 1 187 2 2 188 1 1 189 108 108 190 29 29 191 89 89 192 18 18 193 8 8 194 1 1 201 3 3 202 2 2 203 44 44 204 127 127 205 286 286 206 63 63 207 38 38 208 7 7 209 2 2 215 4 4 216 4 4 217 999 999 218 237 237 219 102 102 220 17 17 221 30 30 222 7 7 223 4 4 224 1 1 229 20 20 230 7 7 231 7 7 232 2 2 233 1 1 242 3 3 243 61 61 244 15 15 245 9 9 246 1 1 247 3 3 249 1 1 260 1 1 263 1 1 265 2 2 277 35 35 278 17 17 279 8 8 280 2 2 291 14 14 292 5 5 293 3 3 305 7 7 306 15 15 307 131 131 308 42 42 309 20 20 310 4 4 311 1 1 317 20 20 318 9 9 319 114 114 320 38 38 321 18 18 322 4 4 323 1 1 331 1 1 332 15 15 333 6 6 334 3 3 335 1 1 395 5 5 396 2 2 397 1 1 409 1 1 422 2 2 423 1 1 //