Dataset

MCPB

This MassBank record with Accession MSBNK-Waters-WA000175 contains the MS2 mass spectrum of MCPB with the InChIkey LLWADFLAOKUBDR-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C11H13ClO3/c1-8-7-9(12)4-5-10(8)15-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3,(H,13,14)
SMILES OC(=O)CCCOc(c1)c(C)cc(Cl)c1
InChI Key LLWADFLAOKUBDR-UHFFFAOYSA-N
Molecular Formula C11H13ClO3
Exact Mass 228.055 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000175
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:50:13.756195
MetadataModified 2024-01-11T22:50:13.955526
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL3187228 ChEMBL
20209019 NMRShiftDB
J71.652I Nikkaji
MCULE-6682605397 Mcule
MolPort-002-776-828 MolPort
81806 ChEBI
DTXSID4024193 EPA CompTox Dashboard
ZINC000001680053 ZINC
C18529 KEGG Ligand
500879 eMolecules
7207 PubChem
SCHEMBL117879 SureChEMBL
15121609 PubChem: Thomson Pharma
94-81-5 ACToR
OA1Z4N1842 FDA SRS
CB7123863 ChemicalBook
The data in this table is sourced from UniChem at EBI.