ACCESSION: MSBNK-Kazusa-KZ000140
RECORD_TITLE: Glycerol; GC-EI-TOF; MS; 3 TMS; BP:147
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_05034_P000033

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: KEGG C00116
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 0.0000
AC$CHROMATOGRAPHY: RETENTION_TIME 547.844 sec

MS$FOCUSED_ION: BASE_PEAK 147
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-05mk-0940000000-778ba583836705f8fdf4
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
  85 4 4
  87 6 6
  88 4 4
  89 12 12
  90 2 2
  99 6 6
  101 87 87
  102 10 10
  103 407 407
  104 39 39
  105 17 17
  106 2 2
  107 1 1
  111 1 1
  113 11 11
  114 1 1
  115 27 27
  116 41 41
  117 444 444
  118 46 46
  119 35 35
  120 3 3
  121 2 2
  128 4 4
  129 79 79
  130 9 9
  131 54 54
  132 10 10
  133 236 236
  134 29 29
  135 15 15
  136 1 1
  143 2 2
  145 4 4
  146 2 2
  147 999 999
  148 132 132
  149 77 77
  150 8 8
  151 3 3
  159 6 6
  160 1 1
  161 4 4
  162 2 2
  163 19 19
  164 3 3
  165 2 2
  166 1 1
  168 1 1
  169 1 1
  170 1 1
  171 1 1
  172 1 1
  173 2 2
  174 6 6
  175 55 55
  176 10 10
  177 36 36
  178 5 5
  179 3 3
  180 1 1
  181 1 1
  182 1 1
  183 1 1
  184 1 1
  185 1 1
  186 1 1
  187 1 1
  188 1 1
  189 9 9
  190 3 3
  191 37 37
  192 6 6
  193 3 3
  203 94 94
  204 118 118
  205 908 908
  206 152 152
  207 63 63
  208 7 7
  209 2 2
  217 38 38
  218 228 228
  219 41 41
  220 14 14
  221 6 6
  222 1 1
  263 2 2
  293 6 6
//