Dataset

Heneicosanoic acid

This MassBank record with Accession MSBNK-BS-BS003935 contains the MS2 mass spectrum of Heneicosanoic acid with the InChIkey CKDDRHZIAZRDBW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
SMILES	C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key	CKDDRHZIAZRDBW-UHFFFAOYSA-N
Molecular Formula	C21H42O2
Exact Mass	326.318 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003935
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:23.685220
MetadataModified	2024-01-11T12:33:23.844597
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
39248	ChEBI
CHEMBL1172909	ChEMBL
LMFA01010021	LipidMaps
DTXSID0021595	EPA CompTox Dashboard
HY-121447	MedChemExpress
MCULE-6667030670	Mcule
YIBVEL	CCDC
J97.993G	Nikkaji
SCHEMBL63618	SureChEMBL
ZINC000006920377	ZINC
PD061171	ProbesDrugs
87K	PDBe
60018610	NMRShiftDB
14899622	PubChem: Thomson Pharma
2363-71-5	ACToR
16898	PubChem
NRY04FUK8H	FDA SRS
HMDB0002345	Human Metabolome Database
CB8686602	ChemicalBook
516301	eMolecules
The data in this table is sourced from UniChem at EBI.