Dataset

Erucic acid

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N104626_9C9C contains the MS2 mass spectrum of Erucic acid with the InChIkey DPUOLQHDNGRHBS-KTKRTIGZSA-N.

Chemical Info

InChI	InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
SMILES	CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O
InChI Key	DPUOLQHDNGRHBS-KTKRTIGZSA-N
Molecular Formula	C22H42O2
Exact Mass	338.318 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N104626_9C9C
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:31:16.121742
MetadataModified	2024-01-11T09:31:16.318028
MetadataPublished	2022-04-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
5281116	PubChem
16833130	PubChem: Thomson Pharma
075441GMF2	FDA SRS
08O	PDBe
PD020550	ProbesDrugs
60020996	NMRShiftDB
SCHEMBL5987	SureChEMBL
17290	Brenda
HMDB0002068	Human Metabolome Database
CB1208647	ChemicalBook
508639	eMolecules
CHEMBL1173380	ChEMBL
28792	ChEBI
C08316	KEGG Ligand
J10.102H	Nikkaji
ZZZDDJ	CCDC
225515	Brenda
50463967	BindingDB
HY-N7109	MedChemExpress
ZINC000008220981	ZINC
DTXSID8026931	EPA CompTox Dashboard
LMFA01030089	LipidMaps
The data in this table is sourced from UniChem at EBI.