Spectrum FiehnHILIC002781 for Isoxanthopterin

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  • 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
negative
6.166667
35 eV
1090
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
0.912800051045956
0.43896403565573117
178.0373
[M-H]-
1.413187011847317 ppm
2.5159999998436433E-4 Da