MassBank Record: OUF00471



 D-Threitol; GC-EI-TOF; MS; n TMS; RT:543.294 sec 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: OUF00471
RECORD_TITLE: D-Threitol; GC-EI-TOF; MS; n TMS; RT:543.294 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$NAME: D-Threitol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C4H10O4 CH$EXACT_MASS: 122.05791 CH$SMILES: OCC(O)C(O)CO CH$IUPAC: InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m1/s1 CH$LINK: CAS 2418-52-2 CH$LINK: CHEBI 48300 CH$LINK: CHEMSPIDER 147828 CH$LINK: PUBCHEM 169019 CH$LINK: INCHIKEY UNXHWFMMPAWVPI-QWWZWVQMSA-N
AC$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 1481.733 AC$CHROMATOGRAPHY: RETENTION_TIME 543.294 sec AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)
PK$SPLASH: splash10-0gba-0930000000-e0204c8d02428c3e3770 PK$NUM_PEAK: 128 PK$PEAK: m/z int. rel.int. 85 15 15 86 4 4 87 24 24 88 22 22 89 95 95 90 9 9 91 4 4 92 1 1 95 1 1 96 1 1 97 2 2 98 1 1 99 18 18 100 3 3 101 158 158 102 21 21 103 709 709 104 71 71 105 37 37 106 3 3 107 1 1 109 1 1 111 8 8 112 1 1 113 17 17 114 3 3 115 55 55 116 164 164 117 524 524 118 58 58 119 44 44 120 4 4 121 2 2 125 1 1 127 6 6 128 1 1 129 142 142 130 21 21 131 95 95 132 17 17 133 235 235 134 34 34 135 22 22 136 2 2 137 1 1 140 1 1 141 10 10 142 5 5 143 35 35 144 5 5 145 12 12 146 4 4 147 999 999 148 160 160 149 103 103 150 12 12 151 6 6 157 3 3 158 1 1 159 6 6 160 1 1 161 6 6 162 1 1 163 12 12 164 2 2 165 2 2 172 1 1 173 3 3 174 1 1 175 21 21 176 5 5 177 10 10 178 2 2 179 1 1 185 1 1 187 2 2 188 1 1 189 180 180 190 38 38 191 147 147 192 26 26 193 14 14 194 2 2 201 1 1 202 1 1 203 19 19 204 173 173 205 299 299 206 67 67 207 38 38 208 6 6 209 2 2 215 20 20 216 6 6 217 693 693 218 145 145 219 65 65 220 9 9 221 34 34 222 8 8 223 5 5 229 1 1 230 6 6 231 24 24 232 6 6 233 3 3 248 3 3 249 1 1 277 20 20 278 8 8 279 4 4 280 1 1 291 4 4 292 2 2 293 35 35 294 10 10 295 5 5 296 1 1 305 11 11 306 6 6 307 70 70 308 22 22 309 10 10 310 2 2 320 15 15 321 5 5 322 2 2 395 2 2 //