ACCESSION: MSBNK-Osaka_Univ-OUF00254
RECORD_TITLE: Glycerol; GC-EI-TOF; MS; n TMS; RT:422.243 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$NAME: Glycerol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₃H₈O₃
CH$EXACT_MASS: 92.04734
CH$SMILES: OCC(O)CO
CH$IUPAC: InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2
CH$LINK: CAS 56-81-5
CH$LINK: CHEBI 17754
CH$LINK: CHEMSPIDER 733
CH$LINK: KEGG C00116 D00028
CH$LINK: PUBCHEM CID:753
CH$LINK: INCHIKEY PEDCQBHIVMGVHV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9020663

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$CHROMATOGRAPHY: RETENTION_INDEX 1261.980
AC$CHROMATOGRAPHY: RETENTION_TIME 422.243 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-00kb-0920000000-2e4b358941c660851f0a
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
  85 21 21
  86 4 4
  87 23 23
  88 19 19
  89 72 72
  90 7 7
  91 4 4
  94 1 1
  95 1 1
  97 1 1
  98 1 1
  99 12 12
  100 2 2
  101 131 131
  102 19 19
  103 477 477
  104 49 49
  105 33 33
  106 3 3
  107 2 2
  111 2 2
  113 13 13
  114 2 2
  115 45 45
  116 45 45
  117 571 571
  118 60 60
  119 57 57
  120 6 6
  121 3 3
  128 4 4
  129 105 105
  130 16 16
  131 96 96
  132 16 16
  133 330 330
  134 47 47
  135 30 30
  136 3 3
  137 1 1
  143 3 3
  144 1 1
  145 5 5
  146 3 3
  147 999 999
  148 160 160
  149 113 113
  150 13 13
  151 6 6
  159 7 7
  160 1 1
  161 4 4
  162 2 2
  163 17 17
  164 3 3
  165 2 2
  173 1 1
  174 5 5
  175 56 56
  176 11 11
  177 40 40
  178 7 7
  179 4 4
  180 1 1
  187 1 1
  189 13 13
  190 4 4
  191 45 45
  192 11 11
  193 5 5
  203 45 45
  204 64 64
  205 381 381
  206 75 75
  207 36 36
  208 5 5
  209 1 1
  217 26 26
  218 164 164
  219 36 36
  220 15 15
  221 8 8
  222 1 1
  223 1 1
  263 2 2
  293 10 10
  294 3 3
  295 1 1
//