Dataset

PTERIN

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P103004_FB57 contains the MS2 mass spectrum of PTERIN with the InChIkey HNXQXTQTPAJEJL-UHFFFAOYSA-N.

Chemical Info

InChI	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)
SMILES	NC1=NC2=NC=CN=C2C(=O)N1
InChI Key	HNXQXTQTPAJEJL-UHFFFAOYSA-N
Molecular Formula	C6H5N5O
Exact Mass	163.049 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P103004_FB57
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:38.091776
MetadataModified	2024-01-11T09:30:38.274556
MetadataPublished	2021-12-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
177504	Brenda
2236-60-4	ACToR
96065023	PubChem: Thomson Pharma
15120333	PubChem: Thomson Pharma
SCHEMBL64320	SureChEMBL
85MA24E1NH	FDA SRS
44992	ChEBI
20025944	NMRShiftDB
MCULE-7456747930	Mcule
J38.136E	Nikkaji
50125772	BindingDB
ZINC000017819771	ZINC
DTXSID40176894	EPA CompTox Dashboard
50343	Brenda
94863	Brenda
13265	Brenda
50217	Brenda
21887	Brenda
2032	Brenda
HMDB0000802	Human Metabolome Database
18265	Rhea
207286	Brenda
135398660	PubChem
CB3140406	ChemicalBook
5093	Brenda
193451	Brenda
CHEMBL278009	ChEMBL
18265	ChEBI
PE0	PDBe
C00715	KEGG Ligand
37105	ChEBI
531188	eMolecules
2581530	eMolecules
The data in this table is sourced from UniChem at EBI.