Spectrum FiehnHILIC000109 for 4-Nitroquinoline-N-oxide

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
YHQDZJICGQWFHK-UHFFFAOYSA-N
C9H6N2O3
190.03784205199997
O=N(=O)C1=CC=N(=O)C=2C=CC=CC12
InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H

Mass Spectral Metadata

NameValue
M + 0
120
positive
HCD (NCE 20-30-40%)
1.143817
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)
2.1276807567678295
0.5892354266258462
191.0452
[M+H]+
3.20370257917871 ppm
-6.120519999797125E-4 Da