Dataset

Melatonin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML81678 contains the MS mass spectrum of Melatonin with the InChIkey DRLFMBDRBRZALE-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
SMILES	CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
InChI Key	DRLFMBDRBRZALE-UHFFFAOYSA-N
Molecular Formula	C13H16N2O2
Exact Mass	232.121 g/mol

Data and Resources

MelatoninHTML
Explore
- More information
- Go to resource

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML81678
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:29:06.212596
MetadataModified	2024-01-11T22:29:06.411674
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
1672	DrugCentral
DTXSID1022421	EPA CompTox Dashboard
ZINC000000057060	ZINC
J5.258B	Nikkaji
1536	Brenda
30211	Brenda
HY-B0075	MedChemExpress
BCI-049	clinicaltrials
CIRCADIN	clinicaltrials
MELATONIN	clinicaltrials
MELATONIN	rxnorm
MELATONIN	DailyMed
CB32130993	ChemicalBook
9019	BindingDB
MELATN	CCDC
DB01065	DrugBank
C01598	KEGG Ligand
CHEMBL45	ChEMBL
1357	Guide to Pharmacology
16796	ChEBI
ML1	PDBe
224	Guide to Pharmacology
Melatonin	Selleck
896	PubChem
melatn	Recon
LSM-4779	LINCS
JL5DK93RCL	FDA SRS
PD001629	ProbesDrugs
60020807	NMRShiftDB
73-31-4	ACToR
14773848	PubChem: Thomson Pharma
MCULE-1497884152	Mcule
SCHEMBL19018	SureChEMBL
PA164752558	PharmGKB
56310582	PubChem: Drugs of the Future
171171	Brenda
melatonin	DailyMed
HMDB0001389	Human Metabolome Database
CB5364927	ChemicalBook
16796	Rhea
MTBLC16796	Metabolights
510958	eMolecules
The data in this table is sourced from UniChem at EBI.