ACCESSION: MSBNK-Osaka_Univ-OUF00125
RECORD_TITLE: Benzen-1,3-Dicarboxylic acid; GC-EI-TOF; MS; n TMS; RT:673.896 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$NAME: Benzen-1,3-Dicarboxylic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₆O₄
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)cc(cc1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: CAS 121-91-5
CH$LINK: CHEBI 30802 30803 30804
CH$LINK: CHEMSPIDER 8182
CH$LINK: PUBCHEM CID:8496
CH$LINK: INCHIKEY QQVIHTHCMHWDBS-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3021485

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$CHROMATOGRAPHY: RETENTION_INDEX 1760.673
AC$CHROMATOGRAPHY: RETENTION_TIME 673.896 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0f6t-1980000000-1de0f162e8aa1d67e0a9
PK$NUM_PEAK: 187
PK$PEAK: m/z int. rel.int.
  85 21 21
  86 4 4
  87 11 11
  88 9 9
  89 113 113
  90 45 45
  91 104 104
  92 18 18
  93 29 29
  94 4 4
  95 16 16
  96 15 15
  97 10 10
  98 4 4
  99 3 3
  100 1 1
  101 9 9
  102 8 8
  103 537 537
  104 345 345
  105 93 93
  106 13 13
  107 20 20
  108 3 3
  109 10 10
  110 11 11
  111 7 7
  112 4 4
  113 2 2
  114 1 1
  115 34 34
  116 7 7
  117 29 29
  118 66 66
  119 106 106
  120 21 21
  121 68 68
  122 10 10
  123 8 8
  124 1 1
  125 18 18
  126 62 62
  127 31 31
  128 4 4
  129 10 10
  130 3 3
  131 27 27
  132 14 14
  133 121 121
  134 51 51
  135 277 277
  136 40 40
  137 20 20
  138 2 2
  139 2 2
  140 260 260
  141 36 36
  142 2 2
  143 4 4
  144 1 1
  145 17 17
  146 11 11
  147 69 69
  148 21 21
  149 75 75
  150 19 19
  151 21 21
  152 3 3
  153 9 9
  154 1 1
  155 1 1
  157 1 1
  159 3 3
  160 1 1
  161 7 7
  162 3 3
  163 33 33
  164 6 6
  165 23 23
  166 6 6
  167 2 2
  173 1 1
  175 20 20
  176 11 11
  177 151 151
  178 85 85
  179 61 61
  180 21 21
  181 8 8
  182 2 2
  183 1 1
  185 1 1
  189 1 1
  191 6 6
  192 16 16
  193 74 74
  194 24 24
  195 16 16
  196 3 3
  197 2 2
  203 1 1
  204 1 1
  205 239 239
  206 42 42
  207 143 143
  208 33 33
  209 19 19
  210 4 4
  211 8 8
  212 1 1
  213 1 1
  217 8 8
  218 2 2
  219 15 15
  220 11 11
  221 222 222
  222 41 41
  223 22 22
  224 3 3
  225 1 1
  233 17 17
  234 6 6
  235 30 30
  236 17 17
  237 11 11
  238 4 4
  239 1 1
  241 1 1
  242 1 1
  243 15 15
  244 10 10
  245 6 6
  246 2 2
  247 1 1
  249 3 3
  250 2 2
  251 42 42
  252 14 14
  253 10 10
  254 3 3
  255 1 1
  256 1 1
  257 1 1
  259 1 1
  260 1 1
  261 10 10
  262 11 11
  263 6 6
  264 4 4
  265 4 4
  266 2 2
  267 1 1
  268 1 1
  269 1 1
  270 1 1
  271 1 1
  272 1 1
  273 1 1
  277 5 5
  278 5 5
  279 240 240
  280 129 129
  281 41 41
  282 11 11
  283 2 2
  284 1 1
  285 2 2
  286 3 3
  287 3 3
  288 3 3
  289 3 3
  290 4 4
  291 3 3
  292 1 1
  293 4 4
  294 10 10
  295 999 999
  296 258 258
  297 106 106
  298 19 19
  299 4 4
  308 1 1
  309 44 44
  310 76 76
  311 23 23
  312 8 8
  313 1 1
//