Dataset

Alachlor

This MassBank record with Accession MSBNK-Eawag-EQ00027404 contains the MS2 mass spectrum of Alachlor with the InChIkey XCSGPAVHZFQHGE-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
SMILES CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
InChI Key XCSGPAVHZFQHGE-UHFFFAOYSA-N
Molecular Formula C14H20ClNO2
Exact Mass 269.118 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-EQ00027404
Version
Author
Maintainer
Language
MetadataCreated 2025-02-09T09:33:13.990876
MetadataModified 2025-02-09T09:33:14.177706
MetadataPublished 2024-06-14
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL1414154 ChEMBL
2533 ChEBI
C10928 KEGG Ligand
BEZVUX CCDC
5123 Brenda
DTXSID1022265 EPA CompTox Dashboard
J3.136D Nikkaji
CB2437008 ChemicalBook
2078 PubChem
PD015510 ProbesDrugs
24S2S61PXL FDA SRS
14848357 PubChem: Thomson Pharma
15972-60-8 ACToR
SCHEMBL15501 SureChEMBL
LSM-19972 LINCS
505744 eMolecules
26756735 eMolecules
2533 Rhea
HMDB0031766 Human Metabolome Database
ZINC000000900557 ZINC
MCULE-6800928097 Mcule
20208232 NMRShiftDB
The data in this table is sourced from UniChem at EBI.