Spectrum PS047304 for urocanic 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
Urocanic acid
138.042
C6H6N2O2
138.042927432
O=C(O)C=CC1=CN=CN1
InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
LOIYMIARKYCTBW-OWOJBTEDSA-N

Mass Spectral Metadata

NameValue
PS047304
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
1.9418170238859183
0.781444656704341
139.11
[M+H]+
424.86210912238045 ppm
0.059102568000014344 Da