Dataset

Thymine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P100404_F638 contains the MS2 mass spectrum of Thymine with the InChIkey RWQNBRDOKXIBIV-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)
SMILES	CC1=CNC(=O)NC1=O
InChI Key	RWQNBRDOKXIBIV-UHFFFAOYSA-N
Molecular Formula	C5H6N2O2
Exact Mass	126.043 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_P100404_F638
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:27.122025
MetadataModified	2024-01-11T09:29:27.279405
MetadataPublished	2021-12-15

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
1135	PubChem
PD007511	ProbesDrugs
253588	Brenda
QR26YLT7LT	FDA SRS
14867245	PubChem: Thomson Pharma
2792-47-4	ACToR
3059-73-2	ACToR
16556897	PubChem: Thomson Pharma
15119889	PubChem: Thomson Pharma
thym	Recon
J2.357D	Nikkaji
THYMIN	CCDC
4581	Guide to Pharmacology
MCULE-6356243926	Mcule
SCHEMBL16356870	SureChEMBL
SCHEMBL5235	SureChEMBL
10016337	NMRShiftDB
50134397	BindingDB
THYMINE	rxnorm
ZINC000000157062	ZINC
10547	Brenda
DTXSID4052342	EPA CompTox Dashboard
HY-W010450	MedChemExpress
MTBLC17821	Metabolights
17821	Rhea
438	Brenda
HMDB0000262	Human Metabolome Database
CB8854081	ChemicalBook
17821	ChEBI
TDR	PDBe
C00178	KEGG Ligand
CHEMBL993	ChEMBL
DB03462	DrugBank
929924	eMolecules
532426	eMolecules
The data in this table is sourced from UniChem at EBI.