Spectrum MoNA023889 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
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)
HNXQXTQTPAJEJL-UHFFFAOYSA-N
C6H5N5O
163.04940978000002
N=C1N=C(O)C=2N=CC=NC2N1

Mass Spectral Metadata

NameValue
Thermo Scientific Orbitrap ID-X
LC-ESI-Orbitrap
Flow Injection
ESI
MS2
HCD (NCE 40%)
C6H5N5O
163.0
163.04941000000002
IROA_DB_for_mona_filtered_exported_addedInfo.msp
positive
2.2946668367870418
0.5959945109033888
164.05671
[M+H]+
4.0826126527206545 ppm
-6.697800000097232E-4 Da