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 2025-02-09T20:16:03.843372
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
7207 PubChem
15121609 PubChem: Thomson Pharma
SCHEMBL117879 SureChEMBL
OA1Z4N1842 FDA SRS
94-81-5 ACToR
500879 eMolecules
MCULE-6682605397 Mcule
20209019 NMRShiftDB
CB7123863 ChemicalBook
CHEMBL3187228 ChEMBL
81806 ChEBI
J71.652I Nikkaji
ZINC000001680053 ZINC
DTXSID4024193 EPA CompTox Dashboard
C18529 KEGG Ligand
The data in this table is sourced from UniChem at EBI.