ACCESSION: MSBNK-Osaka_Univ-OUF00471
RECORD_TITLE: D-Threitol; GC-EI-TOF; MS; n TMS; RT:543.294 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, 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$SMILES: C([C@H]([C@@H](CO)O)O)O
CH$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: INCHIKEY UNXHWFMMPAWVPI-QWWZWVQMSA-N
CH$LINK: PUBCHEM CID:169019

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
//