ACCESSION: MSBNK-Osaka_Univ-OUF00044
RECORD_TITLE: 3,4-Dihydroxyphenylacetic acid; GC-EI-TOF; MS; n TMS; RT:700.387 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$NAME: 3,4-Dihydroxyphenyl Acetic acid
CH$NAME: 3,4-Dihydroxyphenylacetic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.04226
CH$SMILES: OC(=O)Cc(c1)cc(O)c(O)c1
CH$IUPAC: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
CH$LINK: CAS 102-32-9
CH$LINK: CHEBI 1386 17612 41941
CH$LINK: CHEMSPIDER 532
CH$LINK: KEGG C01161
CH$LINK: PUBCHEM CID:547
CH$LINK: INCHIKEY CFFZDZCDUFSOFZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9074430

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$CHROMATOGRAPHY: RETENTION_INDEX 1822.516
AC$CHROMATOGRAPHY: RETENTION_TIME 700.387 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

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

PK$SPLASH: splash10-004i-0931000000-c4bb79d921fb42cf1b40
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  85 7 7
  86 1 1
  87 8 8
  88 2 2
  89 16 16
  90 5 5
  91 29 29
  92 4 4
  93 6 6
  95 8 8
  96 2 2
  97 5 5
  98 1 1
  99 9 9
  100 1 1
  101 4 4
  102 6 6
  103 32 32
  104 89 89
  105 39 39
  106 4 4
  107 4 4
  109 3 3
  110 1 1
  111 4 4
  113 2 2
  115 20 20
  116 5 5
  117 23 23
  118 10 10
  119 45 45
  120 6 6
  121 9 9
  122 1 1
  123 4 4
  125 1 1
  129 2 2
  131 30 30
  132 5 5
  133 60 60
  134 9 9
  135 30 30
  136 5 5
  137 4 4
  143 3 3
  145 6 6
  146 2 2
  147 74 74
  148 16 16
  149 113 113
  150 23 23
  151 12 12
  152 2 2
  153 2 2
  157 1 1
  159 2 2
  160 1 1
  161 16 16
  162 7 7
  163 40 40
  164 9 9
  165 7 7
  166 2 2
  167 1 1
  173 1 1
  175 4 4
  176 3 3
  177 22 22
  178 33 33
  179 999 999
  180 158 158
  181 52 52
  182 6 6
  183 1 1
  189 1 1
  191 7 7
  192 4 4
  193 31 31
  194 6 6
  195 7 7
  196 2 2
  197 1 1
  203 1 1
  205 2 2
  206 8 8
  207 9 9
  208 3 3
  209 21 21
  210 10 10
  211 4 4
  212 1 1
  219 2 2
  220 1 1
  221 5 5
  222 2 2
  223 9 9
  224 3 3
  225 16 16
  226 5 5
  227 2 2
  233 1 1
  235 4 4
  236 4 4
  237 153 153
  238 41 41
  239 17 17
  240 3 3
  249 1 1
  251 13 13
  252 8 8
  253 22 22
  254 8 8
  255 3 3
  265 28 28
  266 8 8
  267 262 262
  268 71 71
  269 28 28
  270 5 5
  271 1 1
  281 22 22
  282 6 6
  283 2 2
  294 3 3
  295 1 1
  296 1 1
  340 15 15
  341 9 9
  342 10 10
  343 3 3
  344 1 1
  368 1 1
  369 31 31
  370 15 15
  371 6 6
  372 2 2
  383 7 7
  384 200 200
  385 81 81
  386 38 38
  387 10 10
  388 2 2
//