Spectrum FiehnHILIC002028 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
179.0443244
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
15 eV
6.162766
positive
797
35 eV
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.9161046817532248
0.7075587745653114
180.0519
[M+H]+
2.190479522874682 ppm
-3.944000000046799E-4 Da