ACCESSION: MSBNK-RIKEN_ReSpect-PS046607
RECORD_TITLE: 3,4-Dihydroxyphenylacetate, Dopacetic acid, DOPAC, 3,4-dihydroxyphenylacetic acid, Homoprotocatechuic acid, 4-Carboxymethylpyrocatechol, 3,4-Dihydroxybenzeneacetic acid, Pyrocatechol-4-acetic Acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich, 850217.
COMMENT: PRIMe compound in-house ID H0063
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: 3,4-Dihydroxyphenylacetate
CH$NAME: Dopacetic acid
CH$NAME: DOPAC
CH$NAME: 3,4-dihydroxyphenylacetic acid
CH$NAME: Homoprotocatechuic acid
CH$NAME: 4-Carboxymethylpyrocatechol
CH$NAME: 3,4-Dihydroxybenzeneacetic acid
CH$NAME: Pyrocatechol-4-acetic Acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Acetic acid
CH$FORMULA: C₈H₈O₄
CH$EXACT_MASS: 168.148
CH$SMILES: C1=CC(=C(C=C1CC(=O)O)O)O
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: PUBCHEM CID:547
CH$LINK: INCHIKEY CFFZDZCDUFSOFZ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 167.13

PK$SPLASH: splash10-00di-0900000000-788d2d039bb0ad783071
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
122.0 14991.0 118
123.0 126544.0 999
//