Dataset

Amitryptiline

This MassBank record with Accession MSBNK-Fiocruz-FIO00477 contains the MS2 mass spectrum of Amitryptiline with the InChIkey KRMDCWKBEZIMAB-UHFFFAOYSA-N.

Chemical Info

molecular Image
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

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00477
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:22.017462
MetadataModified 2024-01-11T16:36:22.204660
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.