Dataset

Phenthoate

This MassBank record with Accession MSBNK-Eawag-EQ01129201 contains the MS2 mass spectrum of Phenthoate with the InChIkey XAMUDJHXFNRLCY-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3
SMILES CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC
InChI Key XAMUDJHXFNRLCY-UHFFFAOYSA-N
Molecular Formula C12H17O4PS2
Exact Mass 320.031 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-EQ01129201
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:13:11.279082
MetadataModified 2025-02-09T09:57:54.821653
MetadataPublished 2023-04-27
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
34917 ChEBI
CHEMBL1476858 ChEMBL
C14429 KEGG Ligand
J96Q7F091K FDA SRS
CB41453388 ChemicalBook
HMDB0256420 Human Metabolome Database
J3.033C Nikkaji
HY-118165 MedChemExpress
DTXSID6042280 EPA CompTox Dashboard
61391-87-5 ACToR
61361-99-7 ACToR
17435 PubChem
61362-00-3 ACToR
14874705 PubChem: Thomson Pharma
2597-03-7 ACToR
510828 eMolecules
20209692 NMRShiftDB
SCHEMBL27217 SureChEMBL
The data in this table is sourced from UniChem at EBI.