Spectrum PS009302 for Mesaconic 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
130.026
C5H6O4
130.026608672
O=C(O)C=C(C(=O)O)C
InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2+
HNEGQIOMVPPMNR-NSCUHMNNSA-N

Mass Spectral Metadata

NameValue
Copyright(C) 2008 Plant Science Center, RIKEN
PS009302
Sawada Y, Matsuda F, and Hirai MY. 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
positive
0.8899746498035281
0.641981006894221
130.61
[M+H]+
3250.7363295306295 ppm
-0.42457867199999555 Da