Dataset

Methadone; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-LCSB-LU051302 contains the MS2 mass spectrum of Methadone with the InChIkey USSIQXCVUWKGNF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
SMILES CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1
InChI Key USSIQXCVUWKGNF-UHFFFAOYSA-N
Molecular Formula C21H27NO
Exact Mass 309.209 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-LCSB-LU051302
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MetadataPublished 2020-08-19
Related Molecule
  • 6-(dimethylamino)-4,4-diphenylheptan-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    METHADONE HYDROCHLORIDE clinicaltrials
    METHADOSE clinicaltrials
    167309 ChEBI
    DOLOPHINE clinicaltrials
    DOLOPHINE HYDROCHLORIDE clinicaltrials
    HEPTADON clinicaltrials
    UC6VBE7V1Z FDA SRS
    METHADONE clinicaltrials
    DOLOPHINE rxnorm
    METHADONE HYDROCHLORIDE rxnorm
    METHADOSE rxnorm
    METHADONE DailyMed
    METHADONE rxnorm
    82507 BindingDB
    J4.190D Nikkaji
    5458 Guide to Pharmacology
    1728 DrugCentral
    DTXSID7023273 EPA CompTox Dashboard
    DB00333 DrugBank
    CHEMBL651 ChEMBL
    C07163 KEGG Ligand
    4095 PubChem
    PD010093 ProbesDrugs
    297-88-1 ACToR
    14849984 PubChem: Thomson Pharma
    SCHEMBL34140 SureChEMBL
    PA450401 PharmGKB
    76-99-3 ACToR
    979329 eMolecules
    methadone DailyMed
    HMDB0014477 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.