Dataset

Mirabegron

This MassBank record with Accession MSBNK-Eawag-EQ01100655 contains the MS2 mass spectrum of Mirabegron with the InChIkey PBAPPPCECJKMCM-UHFFFAOYSA-N.

Chemical Info

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

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ01100655
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:40:40.605514
MetadataModified 2025-02-09T09:40:40.779856
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
18319735 PubChem
PD023512 ProbesDrugs
36755220 eMolecules
928324-05-4 ACToR
SCHEMBL805237 SureChEMBL
HMDB0254748 Human Metabolome Database
J2.830.024G Nikkaji
The data in this table is sourced from UniChem at EBI.