Dataset

PURINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P103101_FB57 contains the MS2 mass spectrum of PURINE with the InChIkey KDCGOANMDULRCW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
SMILES	N1C=NC2=C1C=NC=N2
InChI Key	KDCGOANMDULRCW-UHFFFAOYSA-N
Molecular Formula	C5H4N4
Exact Mass	120.044 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P103101_FB57
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:37:08.146776
MetadataModified	2025-02-08T18:50:46.391337
MetadataPublished	2021-12-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C15587	KEGG Ligand
35588	ChEBI
17258	ChEBI
35589	ChEBI
35586	ChEBI
CHEMBL302239	ChEMBL
HY-34431	MedChemExpress
SCHEMBL16858279	SureChEMBL
DTXSID5074470	EPA CompTox Dashboard
GAVWEI	CCDC
J5.332E	Nikkaji
WUT	PDBe
ZINC000000391913	ZINC
1044	PubChem
PD099057	ProbesDrugs
W60KTZ3IZY	FDA SRS
15388335	PubChem: Thomson Pharma
120-73-0	ACToR
15119840	PubChem: Thomson Pharma
1972424	eMolecules
531192	eMolecules
SCHEMBL3157	SureChEMBL
10016247	NMRShiftDB
MCULE-5098208325	Mcule
MTBLC35589	Metabolights
MTBLC17258	Metabolights
MTBLC35588	Metabolights
MTBLC35586	Metabolights
2218	Brenda
98831	Brenda
HMDB0001366	Human Metabolome Database
CB6447322	ChemicalBook
The data in this table is sourced from UniChem at EBI.