Spectrum FiehnHILIC002786 for Kynurenic acid

Rating: (*)★(*)★(*)★(*)★(*)★
  • 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
189.042593084
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
M + 0
15 eV
negative
797
5.851067
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)
0.4277665095955395
0.16209064683634689
188.0336
[M-H]-
9.13179346673282 ppm
-0.0017170840000062526 Da