Dataset

Mabuterol

This MassBank record with Accession MSBNK-Athens_Univ-AU110205 contains the MS2 mass spectrum of Mabuterol with the InChIkey JSJCTEKTBOKRST-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C13H18ClF3N2O/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7/h4-5,10,19-20H,6,18H2,1-3H3
SMILES CC(C)(C)NCC(c1cc(c(c(c1)Cl)N)C(F)(F)F)O
InChI Key JSJCTEKTBOKRST-UHFFFAOYSA-N
Molecular Formula C13H18ClF3N2O
Exact Mass 310.106 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-Athens_Univ-AU110205
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:57:14.946777
MetadataModified 2025-02-08T19:09:42.533464
MetadataPublished 2015-09-22
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL86749 ChEMBL
J33.086H Nikkaji
135325 ChEBI
1623 DrugCentral
DTXSID3048283 EPA CompTox Dashboard
R4K19W6S7Q FDA SRS
HMDB0254289 Human Metabolome Database
CB5184349 ChemicalBook
1987562 eMolecules
3995 PubChem
PD014041 ProbesDrugs
15048831 PubChem: Thomson Pharma
56341-08-3 ACToR
SCHEMBL82440 SureChEMBL
The data in this table is sourced from UniChem at EBI.