Dataset

Difloxacin

This MassBank record with Accession MSBNK-Athens_Univ-AU102801 contains the MS2 mass spectrum of Difloxacin with the InChIkey NOCJXYPHIIZEHN-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)
SMILES	CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
InChI Key	NOCJXYPHIIZEHN-UHFFFAOYSA-N
Molecular Formula	C21H19F2N3O3
Exact Mass	399.139 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU102801
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:48:15.033740
MetadataModified	2024-01-11T09:48:15.193255
MetadataPublished	2015-06-23

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
40473223	PubChem
56206	PubChem
PD013971	ProbesDrugs
15475191	PubChem: Thomson Pharma
98106-17-3	ACToR
SCHEMBL148765	SureChEMBL
5Z7OO9FNFD	FDA SRS
MTBLC4537	Metabolights
CB5175282	ChemicalBook
DB11511	DrugBank
C11234	KEGG Ligand
CHEMBL6259	ChEMBL
901758	eMolecules
ZINC000004099034	ZINC
10801	Guide to Pharmacology
DTXSID5048348	EPA CompTox Dashboard
4537	ChEBI
HY-121272	MedChemExpress
J22.039F	Nikkaji
HMDB0251259	Human Metabolome Database
MCULE-3301012394	Mcule
The data in this table is sourced from UniChem at EBI.