Spectrum PS000504 for 2,3-Pyridinedicarboxylic 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
167.021
InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
C7H5NO4
167.02185763999998
O=C(O)C1=NC=CC=C1C(=O)O
GJAWHXHKYYXBSV-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PS000504
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
40
Q
CENTROID
[M+H]+
MS2
positive
0.6773595430679773
0.9772232536829851
168.1
[M+H]+
417.4441403927129 ppm
0.07017236000001503 Da