Dataset

N4-Acetyl-Sulfamethoxazole

This MassBank record with Accession MSBNK-Athens_Univ-AU201403 contains the MS2 mass spectrum of N4-Acetyl-Sulfamethoxazole with the InChIkey GXPIUNZCALHVBA-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)
SMILES	CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1
InChI Key	GXPIUNZCALHVBA-UHFFFAOYSA-N
Molecular Formula	C12H13N3O4S
Exact Mass	295.063 g/mol

Data and Resources

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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-AU201403
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:47:29.931766
MetadataModified	2024-01-11T09:47:30.117858
MetadataPublished	2015-12-03

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
143157	Brenda
145764	Brenda
HMDB0013854	Human Metabolome Database
MTBLC31169	Metabolights
128814	Brenda
DTXSID8049044	EPA CompTox Dashboard
CHEMBL3560298	ChEMBL
ZINC000000089688	ZINC
CB7197756	ChemicalBook
HY-W013266	MedChemExpress
MCULE-2536239556	Mcule
J226.185E	Nikkaji
AMUTIN	CCDC
65280	PubChem
SCHEMBL1502536	SureChEMBL
15345433	PubChem: Thomson Pharma
3I1988834Q	FDA SRS
21312-10-7	ACToR
PD014328	ProbesDrugs
C13061	KEGG Ligand
31169	ChEBI
1256922	eMolecules
The data in this table is sourced from UniChem at EBI.