Dataset

Alprazolam; LC-ESI-QQ; MS2; ESI; POSITIVE; CE 40 V; [M+H]+

This MassBank record with Accession MSBNK-MSSJ-MSJ01514 contains the MS2 mass spectrum of Alprazolam with the InChIkey VREFGVBLTWBCJP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H13ClN4/c1-11-20-21-16-10-19-17(12-5-3-2-4-6-12)14-9-13(18)7-8-15(14)22(11)16/h2-9H,10H2,1H3
SMILES CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4
InChI Key VREFGVBLTWBCJP-UHFFFAOYSA-N
Molecular Formula C17H13ClN4
Exact Mass 308.083 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-MSSJ-MSJ01514
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MetadataPublished 2023-03-24
Related Molecule
  • 8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00404 drugbank
    CHEBI:2611 chebi
    08H rcsb_pdb
    CHEMBL661 chembl
    29381667 surechembl
    8398 surechembl
    2118 pubchem
    08H - Ideal conformer pdbe
    7111 gtopdb
    PD003153 probes_and_drugs
    MENMIB CCDC
    88187 brenda
    YU55MQ3IZY fdasrs
    HMDB0014548 hmdb
    136 drugcentral
    50001728 bindingdb
    The data in this table is sourced from UniChem at EBI.