Dataset

Acetochlor-ESA

This MassBank record with Accession MSBNK-Athens_Univ-AU203003 contains the MS2 mass spectrum of Acetochlor-ESA with the InChIkey HXAIQOCRALNGKB-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H21NO5S/c1-4-12-8-6-7-11(3)14(12)15(10-20-5-2)13(16)9-21(17,18)19/h6-8H,4-5,9-10H2,1-3H3,(H,17,18,19)
SMILES CCOCN(C(=O)CS(O)(=O)=O)C1=C(C)C=CC=C1CC
InChI Key HXAIQOCRALNGKB-UHFFFAOYSA-N
Molecular Formula C14H21NO5S
Exact Mass 315.114 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-Athens_Univ-AU203003
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T08:50:40.247128
MetadataModified 2025-02-08T19:01:43.494384
MetadataPublished 2015-12-05
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
6426848 PubChem
83452 ChEBI
ZINC000033949456 ZINC
DTXSID6037483 EPA CompTox Dashboard
J906.295E Nikkaji
MTBLC83452 Metabolights
R7MV6SGC16 FDA SRS
The data in this table is sourced from UniChem at EBI.