Dataset

Isoxaflutole

This MassBank record with Accession MSBNK-Eawag-EQ00348859 contains the MS2 mass spectrum of Isoxaflutole with the InChIkey OYIKARCXOQLFHF-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
SMILES	CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C1=C(ON=C1)C1CC1
InChI Key	OYIKARCXOQLFHF-UHFFFAOYSA-N
Molecular Formula	C15H12F3NO4S
Exact Mass	359.044 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-Eawag-EQ00348859
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:56:54.968588
MetadataModified	2025-02-09T09:56:55.171432
MetadataPublished	2024-06-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB0382227	ChemicalBook
DB12938	DrugBank
ZINC000002384341	ZINC
0T9R0O0EYT	FDA SRS
PD058351	ProbesDrugs
219882	Brenda
141112-29-0	ACToR
SCHEMBL66989	SureChEMBL
14754670	PubChem: Thomson Pharma
511364	eMolecules
CHEMBL1887147	ChEMBL
141213	ChEBI
84098	PubChem
DTXSID5034723	EPA CompTox Dashboard
J794.343A	Nikkaji
HMDB0253710	Human Metabolome Database
KETGID	CCDC
ISOXAFLUTOLE	rxnorm
MERLIN	clinicaltrials
BALANCE	clinicaltrials
The data in this table is sourced from UniChem at EBI.