Dataset

Melatonin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00698 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-BML00698
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:27:00.357214
MetadataModified 2024-01-11T22:27:00.541491
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB01065 DrugBank
C01598 KEGG Ligand
CHEMBL45 ChEMBL
1357 Guide to Pharmacology
16796 ChEBI
ML1 PDBe
224 Guide to Pharmacology
896 PubChem
60020807 NMRShiftDB
PD001629 ProbesDrugs
JL5DK93RCL FDA SRS
14773848 PubChem: Thomson Pharma
melatn Recon
73-31-4 ACToR
Melatonin Selleck
LSM-4779 LINCS
J5.258B Nikkaji
MCULE-1497884152 Mcule
SCHEMBL19018 SureChEMBL
melatonin DailyMed
CB5364927 ChemicalBook
16796 Rhea
171171 Brenda
MTBLC16796 Metabolights
PA164752558 PharmGKB
HMDB0001389 Human Metabolome Database
510958 eMolecules
56310582 PubChem: Drugs of the Future
1672 DrugCentral
MELATONIN clinicaltrials
ZINC000000057060 ZINC
CB32130993 ChemicalBook
CIRCADIN clinicaltrials
MELATONIN rxnorm
BCI-049 clinicaltrials
HY-B0075 MedChemExpress
30211 Brenda
1536 Brenda
MELATONIN DailyMed
DTXSID1022421 EPA CompTox Dashboard
9019 BindingDB
MELATN CCDC
The data in this table is sourced from UniChem at EBI.