Spectrum FiehnHILIC002038 for Kynurenic acid

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  • Originally submitted to the Fiehn Lab HILIC Library

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
HCZHHEIFKROPDY-UHFFFAOYSA-N
C10H7NO3
189.04259308399998
O=C(O)C1=CC(=O)C=2C=CC=CC2N1
InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)

Mass Spectral Metadata

NameValue
positive
5.853433
M + 0
15 eV
578
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.9817135229065957
0.3396495693762115
190.0501
[M+H]+
2.4366417065240524 ppm
-4.630839999890668E-4 Da