Spectrum CCMSLIB00000578054 for XANTHURENIC ACID

Rating: (*)★(*)★(*)★(*)★(*)☆

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
LC-ESI
Commercial standard
Q-Exactive Plus
205.038
0
IROA_PLATE_pos_5_A.mzXML
MS2
GNPS-EMBL-MCF
Alexandrov Theodore, pphapale, Prasad
positive
1.0263023928026707
0.24585701480167868
206.05
[M+H]+
21.947566124749546 ppm
0.004522296000004644 Da