ACCESSION: MSBNK-Osaka_Univ-OUF00126
RECORD_TITLE: Terephthalic acid; GC-EI-TOF; MS; n TMS; RT:687.405 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$NAME: Benzen-1,4-Dicarboxylic acid
CH$NAME: Terephthalic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₆O₄
CH$EXACT_MASS: 166.02661
CH$SMILES: OC(=O)c(c1)ccc(c1)C(O)=O
CH$IUPAC: InChI=1S/C8H6O4/c9-7(10)5-1-2-6(4-3-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
CH$LINK: CAS 100-21-0
CH$LINK: CHEBI 15702 30043 30801
CH$LINK: CHEMSPIDER 7208
CH$LINK: COMPTOX DTXSID6026080
CH$LINK: INCHIKEY KKEYFWRCBNTPAC-UHFFFAOYSA-N
CH$LINK: KEGG C06337
CH$LINK: PUBCHEM CID:7489

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$CHROMATOGRAPHY: RETENTION_INDEX 1791.655
AC$CHROMATOGRAPHY: RETENTION_TIME 687.405 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-0udj-1960000000-c2ce285b39dcfaade068
PK$NUM_PEAK: 139
PK$PEAK: m/z int. rel.int.
  85 19 19
  86 3 3
  87 7 7
  88 6 6
  89 137 137
  90 41 41
  91 85 85
  92 14 14
  93 20 20
  94 3 3
  95 10 10
  96 11 11
  97 7 7
  98 3 3
  99 3 3
  100 1 1
  101 7 7
  102 6 6
  103 967 967
  104 504 504
  105 80 80
  106 9 9
  107 18 18
  108 3 3
  109 6 6
  110 4 4
  111 6 6
  112 3 3
  113 1 1
  115 14 14
  116 5 5
  117 16 16
  118 68 68
  119 53 53
  120 13 13
  121 45 45
  122 7 7
  123 5 5
  125 13 13
  126 50 50
  127 10 10
  128 1 1
  129 4 4
  130 1 1
  131 14 14
  132 12 12
  133 75 75
  134 74 74
  135 244 244
  136 37 37
  137 13 13
  138 1 1
  140 230 230
  141 25 25
  142 1 1
  143 2 2
  145 8 8
  146 2 2
  147 19 19
  148 19 19
  149 53 53
  150 32 32
  151 14 14
  152 3 3
  153 1 1
  159 1 1
  161 3 3
  162 2 2
  163 12 12
  164 3 3
  165 4 4
  175 3 3
  176 2 2
  177 48 48
  178 86 86
  179 29 29
  180 8 8
  181 2 2
  191 3 3
  192 33 33
  193 74 74
  194 17 17
  195 6 6
  205 8 8
  206 3 3
  207 22 22
  208 6 6
  209 4 4
  210 1 1
  217 1 1
  219 3 3
  220 8 8
  221 365 365
  222 65 65
  223 27 27
  224 4 4
  225 1 1
  235 2 2
  236 3 3
  237 5 5
  238 1 1
  249 2 2
  250 6 6
  251 225 225
  252 68 68
  253 55 55
  254 12 12
  255 4 4
  265 1 1
  266 2 2
  267 3 3
  268 2 2
  269 1 1
  270 1 1
  271 1 1
  272 1 1
  273 1 1
  275 1 1
  276 1 1
  277 1 1
  278 1 1
  279 2 2
  280 3 3
  281 2 2
  282 1 1
  283 1 1
  284 1 1
  293 1 1
  294 15 15
  295 999 999
  296 261 261
  297 105 105
  298 18 18
  299 4 4
  309 8 8
  310 53 53
  311 15 15
  312 6 6
  313 1 1
//