Spectrum FiehnHILIC002807 for Lumazine

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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
UYEUUXMDVNYCAM-UHFFFAOYSA-N
C6H4N4O2
164.033425368
OC=1N=C(O)C2=NC=CN=C2N1
InChI=1S/C6H4N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1-2H,(H2,8,9,10,11,12)

Mass Spectral Metadata

NameValue
M + 0
15 eV
negative
2.58695
35 eV
254
LC-ESI-QTOF
SCIEX TripleTOF 6600
Michael Sa and Megan Showalter
MS2
Waters Acquity UPLC BEH Amide column (2.1 x 150mm: 1.7µm)
1.2604090691378214
0.5256314082753538
163.0272
[M-H]-
6.44451968743665 ppm
0.0010506319999876723 Da