Dataset

Paraxanthine

This MassBank record with Accession MSBNK-Eawag-EQ01086205 contains the MS2 mass spectrum of Paraxanthine with the InChIkey QUNWUDVFRNGTCO-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
SMILES	CN1C=NC2=C1C(=O)N(C(=O)N2)C
InChI Key	QUNWUDVFRNGTCO-UHFFFAOYSA-N
Molecular Formula	C7H8N4O2
Exact Mass	180.065 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01086205
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T10:14:48.544882
MetadataModified	2025-02-09T10:14:48.748235
MetadataPublished	2024-05-08
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
C13747	KEGG Ligand
CHEMBL1158	ChEMBL
DTXSID2052281	EPA CompTox Dashboard
ZINC000000120234	ZINC
FIDSAN	CCDC
50042210	BindingDB
HY-W016498	MedChemExpress
CB6674070	ChemicalBook
J2.991B	Nikkaji
HMDB0001860	Human Metabolome Database
25858	Rhea
MTBLC25858	Metabolights
6872	Brenda
3927	Brenda
30102166	NMRShiftDB
25858	ChEBI
4687	PubChem
PD000073	ProbesDrugs
Q3565Y41V7	FDA SRS
15219670	PubChem: Thomson Pharma
611-59-6	ACToR
SCHEMBL232702	SureChEMBL
LSM-20962	LINCS
PARAXANTHINE	clinicaltrials
506387	eMolecules
The data in this table is sourced from UniChem at EBI.