Spectrum CCMSLIB00005464168 for PTERIN

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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
2236-60-4
InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12)
C6H5N5O
163.04940978000002
N=C1N=C(O)C=2N=CC=NC2N1
HNXQXTQTPAJEJL-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
ESI
Commercial
Orbitrap
163.049
1
MSV000084479/peak/mzXML/GNPS00005_B10_p.mzXML
MS2
GNPS-MSMLS
Dorrestein, mpanitchpakdi, Kelly Weldon
positive
0.8874394081819124
0.24396381809652157
164.057
[M+H]+
2.314927129176811 ppm
-3.7978000003136003E-4 Da