Dataset

Coumaphos

This MassBank record with Accession MSBNK-Athens_Univ-AU113603 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-AU113603
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:51:22.873578
MetadataModified	2024-01-11T09:51:23.049122
MetadataPublished	2015-09-22

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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