Spectrum FiehnHILIC001280 for Isoxanthopterin

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
GLKCOBIIZKYKFN-UHFFFAOYSA-N
C6H5N5O2
179.04432440000002
N=C1N=C(O)C=2N=CC(O)=NC2N1
InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)8-1-2(12)9-4/h1H,(H4,7,9,10,11,12,13)

Mass Spectral Metadata

NameValue
M + 0
6.410533
negative
HCD (NCE 20-30-40%)
986
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)
1.447290659189165
0.5219997641842818
178.036
[M-H]-
5.88869666826018 ppm
-0.0010484000000303695 Da