Dataset

Isoxaflutole

This MassBank record with Accession MSBNK-Waters-WA000016 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	FC(F)(F)c(c3)cc(S(C)(=O)=O)c(c3)C(=O)c(c2)c(on2)C(C1)C1
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-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000016
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:47:59.698961
MetadataModified	2024-01-11T22:47:59.862320
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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