Spectrum FiehnHILIC001285 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
189.04259308399998
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
M + 0
6.1502
negative
HCD (NCE 20-30-40%)
991
LC-ESI-QFT
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.2328659378110305
0.10113239181455634
188.0343
[M-H]-
5.409034415439177 ppm
-0.001017083999983015 Da