3,4-dihydroxyphenylacetic acid; MS2; QqQ; negative; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS046608
RECORD_TITLE 3,4-dihydroxyphenylacetic acid; MS2; QqQ; negative; CE 20 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound Aldrich, 850217.
COMMENTS PRIMe compound in-house ID H0063
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME 3,4-dihydroxyphenylacetic acid
CH$ NAME DOPAC
CH$ NAME Homoprotocatechuic acid
CH$ NAME 3,4-Dihydroxyphenylacetate
CH$ NAME Pyrocatechol-4-acetic Acid
CH$ NAME 4-Carboxymethylpyrocatechol
CH$ NAME 3,4-Dihydroxybenzeneacetic acid
CH$ NAME Dopacetic acid
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Carboxylic acid
CH$ COMPOUND_CLASS CLASS3 Acetic acid
CH$ FORMULA C8H8O4
CH$ EXACT_MASS 168.042
CH$ LINK CAS 102-32-9
CH$ LINK KEGG C01161 LinkIcon
CH$ LINK PUBCHEM CID 547 LinkIcon
CH$ SMILES C1=CC(=C(C=C1CC(=O)O)O)O
CH$ INCHI InChI=1/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)/f/h11H
CH$ IUPAC 2-(3,4-dihydroxyphenyl)acetic acid
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 167.13
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
122
10815
120
123
89901
999

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