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	2024-01-11T22:49:46.690564
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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