ACCESSION: MSBNK-Kazusa-KZ000174
RECORD_TITLE: 3,4-Dihydroxyphenylacetic acid; GC-EI-TOF; MS; 3 TMS; BP:179
DATE: 2016.01.19 (Created 2009.03.11, modified 2011.05.06)
AUTHORS: Ara T, Morishita Y, Shibata D, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01401_P000136

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: KEGG C01161
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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS
AC$CHROMATOGRAPHY: RETENTION_INDEX 1938.3
AC$CHROMATOGRAPHY: RETENTION_TIME 899.412 sec

MS$FOCUSED_ION: BASE_PEAK 179
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-004i-0942000000-54f714e694a7c3daeaf4
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  82 6 6
  83 9 9
  84 4 4
  85 6 6
  86 1 1
  87 7 7
  88 2 2
  89 15 15
  90 5 5
  91 30 30
  92 5 5
  93 5 5
  95 8 8
  96 1 1
  97 4 4
  99 9 9
  100 1 1
  101 3 3
  102 6 6
  103 30 30
  104 96 96
  105 38 38
  106 3 3
  107 3 3
  109 2 2
  111 2 2
  113 2 2
  115 19 19
  116 4 4
  117 21 21
  118 8 8
  119 42 42
  120 6 6
  121 7 7
  122 1 1
  123 3 3
  129 2 2
  131 26 26
  132 5 5
  133 46 46
  134 7 7
  135 24 24
  136 4 4
  137 3 3
  143 2 2
  145 5 5
  146 1 1
  147 68 68
  148 14 14
  149 76 76
  150 18 18
  151 9 9
  152 2 2
  153 2 2
  157 1 1
  159 2 2
  160 1 1
  161 11 11
  162 5 5
  163 29 29
  164 7 7
  165 5 5
  166 1 1
  167 1 1
  173 1 1
  175 4 4
  176 3 3
  177 25 25
  178 35 35
  179 999 999
  180 149 149
  181 47 47
  182 4 4
  183 1 1
  189 1 1
  191 6 6
  192 3 3
  193 28 28
  194 5 5
  195 6 6
  196 2 2
  197 1 1
  203 1 1
  205 2 2
  206 7 7
  207 9 9
  208 3 3
  209 19 19
  210 11 11
  211 4 4
  212 1 1
  219 2 2
  220 1 1
  221 5 5
  222 2 2
  223 9 9
  224 4 4
  225 15 15
  226 6 6
  227 2 2
  233 1 1
  234 1 1
  235 4 4
  236 4 4
  237 137 137
  238 37 37
  239 14 14
  240 3 3
  241 1 1
  249 1 1
  250 1 1
  251 15 15
  252 8 8
  253 24 24
  254 8 8
  255 3 3
  256 1 1
  263 1 1
  264 1 1
  265 35 35
  266 11 11
  267 370 370
  268 92 92
  269 36 36
  270 6 6
  271 1 1
  280 1 1
  281 21 21
  282 5 5
  283 2 2
  284 1 1
  294 4 4
  295 1 1
  296 1 1
  297 1 1
  339 1 1
  340 16 16
  341 15 15
  342 13 13
  343 4 4
  344 1 1
  368 2 2
  369 38 38
  370 18 18
  371 8 8
  372 2 2
  383 13 13
  384 270 270
  385 92 92
  386 43 43
  387 9 9
  388 2 2
//