Dataset

amitriptyline_BTP_M3; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-UoB-XB000302 contains the MS2 mass spectrum of amitriptyline_BTP_M3 with the InChIkey PHVGLTMQBUFIQQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
SMILES CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
InChI Key PHVGLTMQBUFIQQ-UHFFFAOYSA-N
Molecular Formula C19H21N
Exact Mass 263.167 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-XB000302
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MetadataPublished 2023-05-03
Related Molecule
  • N-methyl-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
    4543 PubChem
    14799043 PubChem: Thomson Pharma
    60027264 NMRShiftDB
    PD009970 ProbesDrugs
    PA450657 PharmGKB
    LSM-4039 LINCS
    SCHEMBL34527 SureChEMBL
    72-69-5 ACToR
    BL03SY4LXB FDA SRS
    21B PDBe
    11504 Brenda
    75635 Brenda
    145062 Brenda
    HMDB0014680 Human Metabolome Database
    145976 Brenda
    nortriptyline DailyMed
    MTBLC7640 Metabolights
    C07274 KEGG Ligand
    DB00540 DrugBank
    CHEMBL445 ChEMBL
    7640 ChEBI
    2404 Guide to Pharmacology
    NORTRIPTYLINE rxnorm
    NORTRIPTYLINE HYDROCHLORIDE rxnorm
    PAMELOR rxnorm
    PAMELOR clinicaltrials
    NORTRILEN clinicaltrials
    NORTRIPTYLINE clinicaltrials
    NORTRIPTYLINE HYDROCHLORIDE clinicaltrials
    AVENTYL clinicaltrials
    DTXSID9023384 EPA CompTox Dashboard
    1971 DrugCentral
    ZINC000001530741 ZINC
    J5.253A Nikkaji
    112777 BindingDB
    NORTRIPTYLINE DailyMed
    CB1317147 ChemicalBook
    The data in this table is sourced from UniChem at EBI.