ACCESSION: MSBNK-Osaka_Univ-OUF00267
RECORD_TITLE: Homogentisic acid; GC-EI-TOF; MS; n TMS; RT:702.424 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$NAME: Homogentisate
CH$NAME: Homogentisic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.04226
CH$SMILES: OC(=O)Cc(c1)c(O)ccc(O)1
CH$IUPAC: InChI=1S/C8H8O4/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
CH$LINK: CAS 451-13-8
CH$LINK: CHEBI 16169 44747 5755
CH$LINK: CHEMSPIDER 759
CH$LINK: KEGG C00544
CH$LINK: PUBCHEM CID:780
CH$LINK: INCHIKEY IGMNYECMUMZDDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1060005

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$CHROMATOGRAPHY: RETENTION_INDEX 1827.423
AC$CHROMATOGRAPHY: RETENTION_TIME 702.424 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-000t-0945000000-2f4b9ef9c9ee6e7cd1ed
PK$NUM_PEAK: 265
PK$PEAK: m/z int. rel.int.
  85 25 25
  86 5 5
  87 20 20
  88 8 8
  89 44 44
  90 12 12
  91 103 103
  92 17 17
  93 25 25
  94 4 4
  95 35 35
  96 13 13
  97 24 24
  98 5 5
  99 15 15
  100 2 2
  101 10 10
  102 17 17
  103 78 78
  104 38 38
  105 100 100
  106 13 13
  107 30 30
  108 5 5
  109 24 24
  110 15 15
  111 70 70
  112 10 10
  113 6 6
  114 1 1
  115 55 55
  116 15 15
  117 69 69
  118 18 18
  119 103 103
  120 17 17
  121 43 43
  122 7 7
  123 13 13
  124 2 2
  125 6 6
  126 3 3
  127 5 5
  128 3 3
  129 11 11
  130 4 4
  131 71 71
  132 17 17
  133 224 224
  134 38 38
  135 87 87
  136 17 17
  137 19 19
  138 3 3
  139 2 2
  140 2 2
  141 12 12
  142 2 2
  143 18 18
  144 3 3
  145 27 27
  146 9 9
  147 999 999
  148 173 173
  149 159 159
  150 29 29
  151 47 47
  152 10 10
  153 5 5
  154 1 1
  155 4 4
  156 1 1
  157 7 7
  158 1 1
  159 12 12
  160 4 4
  161 60 60
  162 21 21
  163 157 157
  164 37 37
  165 31 31
  166 9 9
  167 13 13
  168 3 3
  169 3 3
  170 1 1
  171 1 1
  173 3 3
  174 1 1
  175 17 17
  176 9 9
  177 85 85
  178 80 80
  179 68 68
  180 16 16
  181 20 20
  182 5 5
  183 3 3
  184 1 1
  185 6 6
  187 1 1
  189 9 9
  190 4 4
  191 57 57
  192 18 18
  193 98 98
  194 86 86
  195 37 37
  196 12 12
  197 5 5
  198 2 2
  201 1 1
  203 3 3
  204 2 2
  205 8 8
  206 6 6
  207 47 47
  208 15 15
  209 39 39
  210 14 14
  211 8 8
  212 2 2
  213 1 1
  215 1 1
  217 4 4
  218 2 2
  219 11 11
  220 7 7
  221 29 29
  222 31 31
  223 47 47
  224 18 18
  225 30 30
  226 8 8
  227 4 4
  228 1 1
  229 1 1
  231 1 1
  232 1 1
  233 11 11
  234 6 6
  235 30 30
  236 22 22
  237 264 264
  238 114 114
  239 50 50
  240 15 15
  241 4 4
  242 1 1
  243 2 2
  244 2 2
  245 2 2
  246 1 1
  247 5 5
  248 4 4
  249 38 38
  250 24 24
  251 77 77
  252 336 336
  253 126 126
  254 52 52
  255 14 14
  256 3 3
  257 1 1
  258 1 1
  259 1 1
  261 1 1
  262 1 1
  263 6 6
  264 4 4
  265 61 61
  266 24 24
  267 107 107
  268 68 68
  269 25 25
  270 8 8
  271 2 2
  278 1 1
  279 3 3
  280 2 2
  281 22 22
  282 9 9
  283 5 5
  284 1 1
  293 1 1
  294 14 14
  295 8 8
  296 16 16
  297 42 42
  298 31 31
  299 24 24
  300 9 9
  301 3 3
  302 1 1
  305 1 1
  307 1 1
  308 1 1
  309 3 3
  310 3 3
  311 8 8
  312 37 37
  313 50 50
  314 34 34
  315 18 18
  316 6 6
  317 2 2
  318 1 1
  323 4 4
  324 6 6
  325 33 33
  326 34 34
  327 17 17
  328 7 7
  329 3 3
  330 1 1
  331 1 1
  332 1 1
  333 2 2
  334 2 2
  335 2 2
  336 1 1
  337 1 1
  339 4 4
  340 27 27
  341 404 404
  342 218 218
  343 147 147
  344 54 54
  345 18 18
  346 4 4
  352 1 1
  353 1 1
  354 2 2
  355 3 3
  356 2 2
  357 2 2
  358 2 2
  359 2 2
  360 2 2
  361 1 1
  362 1 1
  363 1 1
  364 1 1
  367 1 1
  368 5 5
  369 43 43
  370 32 32
  371 16 16
  372 7 7
  373 1 1
  375 1 1
  376 1 1
  377 2 2
  378 2 2
  379 2 2
  380 3 3
  381 2 2
  382 1 1
  383 27 27
  384 483 483
  385 223 223
  386 99 99
  387 29 29
  388 7 7
  389 1 1
//