Dataset

Anastrozole; LC-ESI-QTOF; MS2; CE: Ramp 21.4-32.1 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU275006 contains the MS2 mass spectrum of Anastrozole with the InChIkey YBBLVLTVTVSKRW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3
SMILES CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N
InChI Key YBBLVLTVTVSKRW-UHFFFAOYSA-N
Molecular Formula C17H19N5
Exact Mass 293.164 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-Athens_Univ-AU275006
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MetadataPublished 2019-05-30
Related Molecule
  • 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB01217 drugbank
    CHEBI:2704 chebi
    CHEMBL1399 chembl
    9726 surechembl
    2187 pubchem
    2Z07MYW1AZ fdasrs
    5137 gtopdb
    PD003143 probes_and_drugs
    SATHOL CCDC
    19102 brenda
    219759 brenda
    HMDB0015348 hmdb
    210 drugcentral
    10015 bindingdb
    The data in this table is sourced from UniChem at EBI.