Spectrum MoNA011419 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
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
C10H7NO4
205.03750770399998
O=C(O)C=1N=C2C(O)=CC=CC2=C(O)C1

Mass Spectral Metadata

NameValue
20
MS2
DDA
PMID 28641411
Agilent 6550 iFunnel
Q-TOF
CC-BY
KI_HILIC V0.99f.msp.txt
AIF
0.4348810697396638
0.6274007626899004
206.044784545898
[M+H]+
3.3641137944587105 ppm
-6.931581019671285E-4 Da