Spectrum FiehnHILIC001305 for Lumazine

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
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
394
2.577217
negative
HCD (NCE 20-30-40%)
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)
0.48877974152218334
0.21227434460918193
163.0253
[M-H]-
5.210037951278469 ppm
-8.493680000185577E-4 Da