Spectrum CCMSLIB00000578305 for 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
59-00-7
5699
C10H7NO4
205.037507704
O=C(O)C1=CC(=O)C=2C=CC=C(O)C2N1
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
0
LC-ESI
Commercial standard
Q-Exactive Plus
205.038
IROA_PLATE_neg_5_A.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
negative
0.7065344718584091
0.2320674215121661
204.03
[M-H]-
1.1356369162135116 ppm
-2.3170400001504277E-4 Da