Dataset

Phosalone

This MassBank record with Accession MSBNK-Eawag-EQ00347307 contains the MS2 mass spectrum of Phosalone with the InChIkey IOUNQDKNJZEDEP-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
SMILES CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O
InChI Key IOUNQDKNJZEDEP-UHFFFAOYSA-N
Molecular Formula C12H15ClNO4PS2
Exact Mass 366.987 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ00347307
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T10:07:05.888078
MetadataModified 2025-02-09T10:07:06.083087
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PD011977 ProbesDrugs
448B85HT8M FDA SRS
LSM-25642 LINCS
4793 PubChem
11129-09-2 ACToR
14755168 PubChem: Thomson Pharma
2310-17-0 ACToR
1988484 eMolecules
167248 Brenda
ZINC000000900715 ZINC
HMDB0041985 Human Metabolome Database
MCULE-7104953013 Mcule
SCHEMBL26843 SureChEMBL
20208212 NMRShiftDB
8121 ChEBI
CHEMBL1528531 ChEMBL
C11028 KEGG Ligand
DTXSID1024259 EPA CompTox Dashboard
J2.146F Nikkaji
HY-B2029 MedChemExpress
CB3358140 ChemicalBook
The data in this table is sourced from UniChem at EBI.