Spectrum MoNA038623 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
FBZONXHGGPHHIY-UHFFFAOYSA-N
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)

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
C10H7NO4
positive
HCD (NCE 20-30-40%)
Sonnenburg Lab MS2 Library HILIC positive method
Sonnenburg_Lab_QE_MS2_Spectra.msp
0.8474976750519458
0.4355276503714126
206.0447837
[M+H]+
3.3682192168793277 ppm
-6.940039999960845E-4 Da