Dataset

Bumetanide; LC-ESI-Q; MS; NEG; 30 V

This MassBank record with Accession MSBNK-Waters-WA001778 contains the MS mass spectrum of Bumetanide with the InChIkey MAEIEVLCKWDQJH-UHFFFAOYSA-N.

InChI	InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)
SMILES	CCCCNc(c1)c(Oc(c2)cccc2)c(cc(C(O)=O)1)S(N)(=O)=O
InChI Key	MAEIEVLCKWDQJH-UHFFFAOYSA-N
Molecular Formula	C17H20N2O5S
Exact Mass	364.109 g/mol

Data and Resources

Related Molecule ⌄

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001778
Version
Author
Maintainer
Language
MetadataPublished	2016-01-19
Related Molecule	3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB00887	drugbank
CHEBI:3213	chebi
82U	rcsb_pdb
CHEMBL1072	chembl
27525	surechembl
29388271	surechembl
2471	pubchem
0Y2S3XUQ5H	fdasrs
82U	pdbe
4837	gtopdb
PD001439	probes_and_drugs
FEDGON	CCDC
151916	brenda
HMDB0015024	hmdb
DTXSID5022699	comptox
NCT00372762	clinicaltrials
NCT00830531	clinicaltrials
NCT00930865	clinicaltrials
NCT01078714	clinicaltrials
NCT01434225	clinicaltrials
NCT01973335	clinicaltrials
NCT02546583	clinicaltrials
NCT02582476	clinicaltrials
NCT02947880	clinicaltrials
NCT03107416	clinicaltrials
NCT03156153	clinicaltrials
NCT03715153	clinicaltrials
NCT03923933	clinicaltrials
NCT04697485	clinicaltrials
NCT04766177	clinicaltrials
NCT05171686	clinicaltrials
NCT05323487	clinicaltrials
NCT05411991	clinicaltrials
NCT05503511	clinicaltrials
NCT06036914	clinicaltrials
NCT06052163	clinicaltrials
NCT06218199	clinicaltrials
NCT06465823	clinicaltrials
Molport-003-666-390	molport
427	drugcentral
25903	bindingdb
The data in this table is sourced from UniChem at EBI.