Dataset

Mirabegron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01100603 contains the MS2 mass spectrum of Mirabegron with the InChIkey PBAPPPCECJKMCM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)
SMILES C1=CC=C(C=C1)C(CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O
InChI Key PBAPPPCECJKMCM-UHFFFAOYSA-N
Molecular Formula C21H24N4O2S
Exact Mass 396.162 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01100603
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MetadataPublished 2024-06-14
Related Molecule
  • 2-(2-amino-1,3-thiazol-4-yl)-N-[4-[2-[(2-hydroxy-2-phenylethyl)amino]ethyl]phenyl]acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    805237 surechembl
    18319735 pubchem
    7445 gtopdb
    PD023512 probes_and_drugs
    HMDB0254748 hmdb
    Molport-006-395-222 molport
    The data in this table is sourced from UniChem at EBI.