Dataset

Alachlor

This MassBank record with Accession MSBNK-Athens_Univ-AU322501 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-Athens_Univ-AU322501
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:47:47.839593
MetadataModified 2024-01-11T09:47:47.993439
MetadataPublished 2015-12-09
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
2078 PubChem
PD015510 ProbesDrugs
24S2S61PXL FDA SRS
14848357 PubChem: Thomson Pharma
15972-60-8 ACToR
SCHEMBL15501 SureChEMBL
LSM-19972 LINCS
20208232 NMRShiftDB
MCULE-6800928097 Mcule
J3.136D Nikkaji
BEZVUX CCDC
5123 Brenda
ZINC000000900557 ZINC
DTXSID1022265 EPA CompTox Dashboard
CB2437008 ChemicalBook
HMDB0031766 Human Metabolome Database
2533 Rhea
2533 ChEBI
CHEMBL1414154 ChEMBL
C10928 KEGG Ligand
505744 eMolecules
26756735 eMolecules
The data in this table is sourced from UniChem at EBI.