Dataset

Amitriptyline

This MassBank record with Accession MSBNK-Waters-WA000917 contains the MS mass spectrum of Amitriptyline with the InChIkey KRMDCWKBEZIMAB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3
SMILES	CN(C)CCC=C(c21)c(c3)c(ccc3)CCc(cccc2)1
InChI Key	KRMDCWKBEZIMAB-UHFFFAOYSA-N
Molecular Formula	C20H23N
Exact Mass	277.183 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000917
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:49:46.543026
MetadataModified	2025-02-09T20:20:36.225877
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
amitriptyline	DailyMed
4978	Brenda
HMDB0014466	Human Metabolome Database
211300	Brenda
24403	Brenda
MCULE-3537115467	Mcule
PD010103	ProbesDrugs
14775196	PubChem: Thomson Pharma
PA448385	PharmGKB
2160	PubChem
SCHEMBL7824	SureChEMBL
50-48-6	ACToR
amitriptyline	Atlas
1806D8D52K	FDA SRS
LSM-3190	LINCS
739635	eMolecules
200	Guide to Pharmacology
ELAVIL	rxnorm
ZINC000000968257	ZINC
180	DrugCentral
LIMBITROL	rxnorm
DTXSID7022594	EPA CompTox Dashboard
ELAVIL	clinicaltrials
ENDEP	clinicaltrials
MEJHAN	CCDC
AMITRIPTYLINE	clinicaltrials
AMITRIL	clinicaltrials
LAROXYL	clinicaltrials
50020712	BindingDB
AMITRIPTYLINE	rxnorm
AMITRIPTYLINE	DailyMed
J4.103C	Nikkaji
ETRAVIL	clinicaltrials
AMITRIPTYLINE HYDROCHLORIDE	clinicaltrials
AMITRIPTYLINE HYDROCHLORIDE	rxnorm
DB00321	DrugBank
2666	ChEBI
TP0	PDBe
C06824	KEGG Ligand
CHEMBL629	ChEMBL
The data in this table is sourced from UniChem at EBI.