ACCESSION: MSBNK-Osaka_Univ-OUF00237
RECORD_TITLE: Gallic acid; GC-EI-TOF; MS; n TMS; RT:749.744 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$NAME: Gallic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₇H₆O₅
CH$EXACT_MASS: 170.02152
CH$SMILES: OC(=O)c(c1)cc(O)c(O)c(O)1
CH$IUPAC: InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
CH$LINK: CAS 149-91-7
CH$LINK: CHEBI 16918 30778
CH$LINK: CHEMSPIDER 361
CH$LINK: KEGG C01424 D01398
CH$LINK: PUBCHEM CID:370
CH$LINK: INCHIKEY LNTHITQWFMADLM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020650

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$CHROMATOGRAPHY: RETENTION_INDEX 1943.602
AC$CHROMATOGRAPHY: RETENTION_TIME 749.744 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-001i-0791200000-4d3e1baed2effb0bf15b
PK$NUM_PEAK: 266
PK$PEAK: m/z int. rel.int.
  85 9 9
  86 2 2
  87 9 9
  88 3 3
  89 14 14
  90 15 15
  91 55 55
  92 8 8
  93 14 14
  94 2 2
  95 9 9
  96 17 17
  97 11 11
  98 2 2
  99 9 9
  100 1 1
  101 4 4
  102 5 5
  103 37 37
  104 11 11
  105 47 47
  106 5 5
  107 15 15
  108 5 5
  109 8 8
  110 2 2
  111 4 4
  112 2 2
  113 3 3
  114 1 1
  115 22 22
  116 4 4
  117 24 24
  118 8 8
  119 45 45
  120 7 7
  121 10 10
  122 2 2
  123 7 7
  124 3 3
  125 2 2
  126 2 2
  127 3 3
  128 2 2
  129 6 6
  130 1 1
  131 41 41
  132 7 7
  133 179 179
  134 26 26
  135 51 51
  136 8 8
  137 9 9
  138 1 1
  139 2 2
  140 1 1
  141 6 6
  142 1 1
  143 11 11
  144 2 2
  145 9 9
  146 2 2
  147 144 144
  148 28 28
  149 37 37
  150 9 9
  151 12 12
  152 6 6
  153 4 4
  154 1 1
  155 4 4
  156 1 1
  157 9 9
  158 2 2
  159 4 4
  160 1 1
  161 9 9
  162 3 3
  163 15 15
  164 7 7
  165 9 9
  166 3 3
  167 14 14
  168 3 3
  169 4 4
  170 9 9
  171 3 3
  173 2 2
  174 1 1
  175 3 3
  176 2 2
  177 20 20
  178 12 12
  179 232 232
  180 40 40
  181 29 29
  182 6 6
  183 4 4
  184 1 1
  185 1 1
  187 1 1
  189 6 6
  190 2 2
  191 30 30
  192 9 9
  193 49 49
  194 11 11
  195 19 19
  196 4 4
  197 3 3
  198 1 1
  199 1 1
  201 1 1
  203 2 2
  204 1 1
  205 5 5
  206 3 3
  207 47 47
  208 16 16
  209 30 30
  210 12 12
  211 9 9
  212 2 2
  213 1 1
  215 1 1
  217 2 2
  218 1 1
  219 3 3
  220 1 1
  221 8 8
  222 4 4
  223 17 17
  224 6 6
  225 6 6
  226 2 2
  227 1 1
  228 1 1
  229 1 1
  231 1 1
  233 2 2
  234 1 1
  235 5 5
  236 4 4
  237 23 23
  238 14 14
  239 9 9
  240 3 3
  241 3 3
  242 1 1
  247 1 1
  249 3 3
  250 2 2
  251 18 18
  252 9 9
  253 35 35
  254 23 23
  255 9 9
  256 3 3
  257 1 1
  263 1 1
  264 1 1
  265 6 6
  266 3 3
  267 12 12
  268 5 5
  269 3 3
  270 1 1
  271 1 1
  272 1 1
  273 1 1
  277 1 1
  279 8 8
  280 8 8
  281 999 999
  282 235 235
  283 101 101
  284 18 18
  285 4 4
  286 1 1
  293 1 1
  295 11 11
  296 3 3
  297 4 4
  298 1 1
  299 1 1
  309 2 2
  310 2 2
  311 52 52
  312 20 20
  313 12 12
  314 3 3
  315 1 1
  325 3 3
  326 1 1
  327 2 2
  328 1 1
  337 1 1
  338 1 1
  339 3 3
  340 2 2
  341 2 2
  342 1 1
  343 1 1
  344 1 1
  345 1 1
  351 1 1
  352 1 1
  353 3 3
  354 4 4
  355 44 44
  356 20 20
  357 9 9
  358 3 3
  359 1 1
  360 1 1
  362 1 1
  363 1 1
  365 1 1
  366 1 1
  367 2 2
  368 2 2
  369 11 11
  370 14 14
  371 8 8
  372 4 4
  373 2 2
  374 1 1
  383 1 1
  384 1 1
  385 4 4
  386 3 3
  387 2 2
  388 1 1
  389 1 1
  398 2 2
  399 16 16
  400 15 15
  401 14 14
  402 6 6
  403 3 3
  404 1 1
  427 1 1
  428 1 1
  441 1 1
  442 5 5
  443 67 67
  444 45 45
  445 23 23
  446 8 8
  447 3 3
  448 1 1
  449 1 1
  450 1 1
  451 2 2
  452 2 2
  453 2 2
  454 1 1
  455 1 1
  456 2 2
  457 16 16
  458 177 177
  459 86 86
  460 44 44
  461 14 14
  462 4 4
  463 1 1
//