Spectrum FiehnHILIC000528 for Metronidazole

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
VAOCPAMSLUNLGC-UHFFFAOYSA-N
C6H9N3O3
171.064391148
O=N(=O)C1=CN=C(N1CCO)C
InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3

Mass Spectral Metadata

NameValue
M + 0
120
positive
HCD (NCE 20-30-40%)
1.170383
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)
0.18289227654035659
0.1136373606756609
172.0714
[M+H]+
5.585751031185823 ppm
-9.611479999875883E-4 Da