Dataset

Melatonin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00716 contains the MS2 mass spectrum of Melatonin with the InChIkey DRLFMBDRBRZALE-UHFFFAOYSA-N.

Chemical Info

molecular Image
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

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-BML00716
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:28:56.788002
MetadataModified 2024-01-11T22:28:56.974891
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
J5.258B Nikkaji
SCHEMBL19018 SureChEMBL
ZINC000000057060 ZINC
1672 DrugCentral
DTXSID1022421 EPA CompTox Dashboard
30211 Brenda
HY-B0075 MedChemExpress
BCI-049 clinicaltrials
MELATONIN clinicaltrials
CIRCADIN clinicaltrials
MELATONIN rxnorm
CB32130993 ChemicalBook
MELATONIN DailyMed
1536 Brenda
9019 BindingDB
MELATN CCDC
DB01065 DrugBank
C01598 KEGG Ligand
CHEMBL45 ChEMBL
1357 Guide to Pharmacology
16796 ChEBI
ML1 PDBe
224 Guide to Pharmacology
MCULE-1497884152 Mcule
896 PubChem
14773848 PubChem: Thomson Pharma
Melatonin Selleck
73-31-4 ACToR
melatn Recon
LSM-4779 LINCS
60020807 NMRShiftDB
PD001629 ProbesDrugs
JL5DK93RCL FDA SRS
16796 Rhea
510958 eMolecules
PA164752558 PharmGKB
171171 Brenda
MTBLC16796 Metabolights
HMDB0001389 Human Metabolome Database
56310582 PubChem: Drugs of the Future
CB5364927 ChemicalBook
melatonin DailyMed
The data in this table is sourced from UniChem at EBI.