Dataset

Mellein

This MassBank record with Accession MSBNK-AAFC-AC000004 contains the MS2 mass spectrum of Mellein with the InChIkey KWILGNNWGSNMPA-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H3
SMILES CC1CC2=C(C(=CC=C2)O)C(=O)O1
InChI Key KWILGNNWGSNMPA-UHFFFAOYSA-N
Molecular Formula C10H10O3
Exact Mass 178.063 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-AAFC-AC000004
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:21:34.943158
MetadataModified 2024-01-11T09:21:35.103308
MetadataPublished 2017-07-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL226090 ChEMBL
85197663 PubChem: Drugs of the Future
38760 ChEBI
36796365 eMolecules
PD019729 ProbesDrugs
14891832 PubChem: Thomson Pharma
17397-85-2 ACToR
J113.633J Nikkaji
SCHEMBL1230955 SureChEMBL
30102036 NMRShiftDB
50208249 BindingDB
DTXSID60891794 EPA CompTox Dashboard
28516 PubChem
The data in this table is sourced from UniChem at EBI.