Spectrum CCMSLIB00000078796 for NCGC00094846-03!XANTHURENIC 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
C10H7NO4
205.037507704
O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1
InChI=1S/C10H7NO4/c12-7-3-1-2-5-8(13)4-6(10(14)15)11-9(5)7/h1-4,12H,(H,11,13)(H,14,15)
FBZONXHGGPHHIY-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Prestwick Phytochem Lib
qTOF
205.038
1
p1-C04_GC4_01_17900.mzXML
MS2
GNPS-PRESTWICKPHYTOCHEM
vphelan, Dorrestein, VVP/LMS
positive
4.306587612133506
0.871489121193744
206.045
[M+H]+
2.318444999971997 ppm
-4.777040000192301E-4 Da