Dataset

Amitriptyline; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000300 contains the MS2 mass spectrum of Amitriptyline with the InChIkey KRMDCWKBEZIMAB-UHFFFAOYSA-N.

Chemical Information

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=C1C2=CC=CC=C2CCC3=CC=CC=C31
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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UoB-XB000300
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MetadataPublished 2022-11-08
Related Molecule
  • N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
    • 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.