Dataset

Coumaphos

This MassBank record with Accession MSBNK-Athens_Univ-AU113602 contains the MS2 mass spectrum of Coumaphos with the InChIkey BXNANOICGRISHX-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C14H16ClO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3
SMILES	CCOP(=S)(OCC)Oc1ccc2c(c(c(=O)oc2c1)Cl)C
InChI Key	BXNANOICGRISHX-UHFFFAOYSA-N
Molecular Formula	C14H16ClO5PS
Exact Mass	362.014 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-AU113602
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:45:12.294704
MetadataModified	2024-01-11T09:45:12.450826
MetadataPublished	2015-09-22

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
509670	eMolecules
27518238	eMolecules
DB11390	DrugBank
SCHEMBL120173	SureChEMBL
2871	PubChem
WZ0	PDBe
PD001940	ProbesDrugs
14953694	PubChem: Thomson Pharma
LSM-19025	LINCS
56-72-4	ACToR
L08SZ5Z5JC	FDA SRS
C11025	KEGG Ligand
CHEMBL251680	ChEMBL
3903	ChEBI
DTXSID2020347	EPA CompTox Dashboard
ZINC000000608284	ZINC
MCULE-8986409592	Mcule
12481	Brenda
50366033	BindingDB
HMDB0250488	Human Metabolome Database
J4.573J	Nikkaji
The data in this table is sourced from UniChem at EBI.