Spectrum PS046608 for 3,4-dihydroxyphenylacetic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
168.042
C8H8O4
168.042258736
O=C(O)CC1=CC=C(O)C(O)=C1
InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
CFFZDZCDUFSOFZ-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS046608
Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
Copyright(C) 2008 Plant Science Center, RIKEN
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
TQD, Waters
Flow-injection QqQ/MS
ESI
Q
Q
LOW-ENERGY CID
20
Q
CENTROID
[M-H]-
MS2
negative
0.34100473505245343
0.49196584017982947
167.13
[M-H]-
568.5230898101944 ppm
0.09501726399997779 Da