Spectrum FiehnHILIC000466 for Kynurenine

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
208.08479224399997
O=C(O)C(N)CC(=O)C=1C=CC=CC1N
InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1
YGPSJZOEDVAXAB-QMMMGPOBSA-N
C10H12N2O3

Mass Spectral Metadata

NameValue
Thermo Q Exactive HF
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
2.358853006862214
0.7631253994261379
209.0918
[M+H]+
4.60201691297595 ppm
-9.622439999645849E-4 Da
M + 0
positive
HCD (NCE 20-30-40%)
1253
6.867717
LC-ESI-QFT