ACCESSION: MSBNK-RIKEN-PR010219
RECORD_TITLE: 3,4-Dihydroxyphenylacetic acid; GC-EI-TOF; MS; 3 TMS; BP:73
DATE: 2016.01.19 (Created 2006.12.21, modified 2011.05.06)
AUTHORS: Kusano M, Fukushima A, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3,4-Dihydroxyphenylacetic acid
CH$NAME: 3,4-Dihydroxyphenyl acetate
CH$NAME: 3,4-Dihydroxyphenyl acetic acid
CH$NAME: 3,4-Dihydroxyphenylacetate
CH$NAME: Homoprotocatechuate
CH$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 17612
CH$LINK: KEGG C01161
CH$LINK: NIKKAJI J804D
CH$LINK: PUBCHEM 4388
CH$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$CHROMATOGRAPHY: RETENTION_INDEX 1821.9
AC$CHROMATOGRAPHY: RETENTION_TIME 478.59 sec

MS$FOCUSED_ION: BASE_PEAK 73
MS$FOCUSED_ION: DERIVATIVE_FORM C17H32O4Si3
MS$FOCUSED_ION: DERIVATIVE_MASS 384.16084
MS$FOCUSED_ION: DERIVATIVE_TYPE 3 TMS
MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)

PK$SPLASH: splash10-00di-9310000000-9490bd0ec921894341f4
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  60 5 5
  61 12 12
  62 3 3
  63 5 5
  64 1 1
  65 4 4
  66 2 2
  67 1 1
  69 1 1
  70 4 4
  71 4 4
  72 15 15
  73 999 999
  74 91 91
  75 111 111
  76 11 11
  77 30 30
  78 7 7
  79 6 6
  81 1 1
  82 5 5
  83 3 3
  84 1 1
  85 2 2
  87 2 2
  88 1 1
  89 6 6
  90 2 2
  91 13 13
  92 2 2
  93 2 2
  95 3 3
  97 2 2
  99 3 3
  101 1 1
  102 2 2
  103 11 11
  104 34 34
  105 15 15
  106 1 1
  107 1 1
  109 1 1
  111 1 1
  115 7 7
  116 1 1
  117 8 8
  118 3 3
  119 16 16
  120 2 2
  121 3 3
  123 1 1
  131 9 9
  132 1 1
  133 18 18
  134 2 2
  135 10 10
  136 1 1
  137 1 1
  145 2 2
  147 22 22
  148 5 5
  149 36 36
  150 6 6
  151 4 4
  161 5 5
  162 2 2
  163 13 13
  164 2 2
  165 2 2
  175 1 1
  176 1 1
  177 7 7
  178 10 10
  179 263 263
  180 41 41
  181 13 13
  182 1 1
  191 2 2
  192 1 1
  193 9 9
  194 1 1
  195 2 2
  206 2 2
  207 3 3
  209 6 6
  210 1 1
  221 1 1
  223 2 2
  225 5 5
  226 1 1
  235 1 1
  236 1 1
  237 43 43
  238 10 10
  239 4 4
  251 4 4
  252 2 2
  253 8 8
  254 2 2
  265 7 7
  266 2 2
  267 73 73
  268 19 19
  269 7 7
  270 1 1
  281 6 6
  282 1 1
  340 4 4
  341 2 2
  342 1 1
  369 10 10
  370 4 4
  371 1 1
  383 5 5
  384 52 52
  385 18 18
  386 8 8
  387 2 2
//