ACCESSION: MSBNK-Osaka_Univ-OUF00437
RECORD_TITLE: Pyrogallol; GC-EI-TOF; MS; n TMS; RT:570.539 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$NAME: Pyrogallol
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₆O₃
CH$EXACT_MASS: 126.03169
CH$SMILES: Oc(c1)c(O)c(O)cc1
CH$IUPAC: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
CH$LINK: CAS 87-66-1
CH$LINK: CHEBI 16164
CH$LINK: CHEMSPIDER 13835557
CH$LINK: INCHIKEY WQGWDDDVZFFDIG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6025983

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$CHROMATOGRAPHY: RETENTION_INDEX 1536.439
AC$CHROMATOGRAPHY: RETENTION_TIME 570.539 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000l-1792000000-9b688a43f00234e626d1
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
  85 13 13
  86 2 2
  87 11 11
  88 4 4
  89 35 35
  90 6 6
  91 58 58
  92 8 8
  93 104 104
  94 9 9
  95 14 14
  96 3 3
  97 15 15
  98 18 18
  99 10 10
  100 1 1
  101 4 4
  102 5 5
  103 59 59
  104 11 11
  105 42 42
  106 5 5
  107 12 12
  108 3 3
  109 14 14
  110 2 2
  111 5 5
  112 23 23
  113 6 6
  115 31 31
  116 5 5
  117 19 19
  118 6 6
  119 92 92
  120 15 15
  121 16 16
  122 3 3
  123 8 8
  124 1 1
  125 1 1
  127 3 3
  129 5 5
  130 1 1
  131 34 34
  132 6 6
  133 299 299
  134 42 42
  135 42 42
  136 8 8
  137 34 34
  138 5 5
  139 3 3
  141 3 3
  143 14 14
  144 2 2
  145 7 7
  146 2 2
  147 103 103
  148 17 17
  149 30 30
  150 5 5
  151 14 14
  152 4 4
  153 16 16
  154 2 2
  155 2 2
  156 1 1
  157 8 8
  158 1 1
  159 2 2
  161 6 6
  162 1 1
  163 8 8
  164 3 3
  165 8 8
  166 5 5
  167 7 7
  168 2 2
  169 2 2
  171 1 1
  174 1 1
  175 2 2
  176 1 1
  177 9 9
  178 2 2
  179 47 47
  180 9 9
  181 15 15
  182 4 4
  183 3 3
  184 1 1
  189 4 4
  190 1 1
  191 11 11
  192 3 3
  193 20 20
  194 4 4
  195 13 13
  196 15 15
  197 8 8
  198 3 3
  199 1 1
  205 2 2
  207 7 7
  208 2 2
  209 14 14
  210 6 6
  211 122 122
  212 52 52
  213 19 19
  214 5 5
  215 1 1
  221 2 2
  222 1 1
  223 5 5
  224 2 2
  225 3 3
  226 1 1
  227 1 1
  228 1 1
  229 1 1
  230 1 1
  231 1 1
  232 1 1
  233 1 1
  235 1 1
  237 8 8
  238 4 4
  239 999 999
  240 218 218
  241 93 93
  242 14 14
  243 3 3
  249 1 1
  251 4 4
  252 2 2
  253 5 5
  254 28 28
  255 7 7
  256 3 3
  267 5 5
  268 1 1
  269 5 5
  270 2 2
  311 1 1
  326 1 1
  327 36 36
  328 18 18
  329 7 7
  330 2 2
  335 1 1
  336 1 1
  337 1 1
  338 1 1
  341 7 7
  342 200 200
  343 70 70
  344 32 32
  345 7 7
  346 2 2
//