Dataset

Linoelaidic acid

This MassBank record with Accession MSBNK-BS-BS003983 contains the MS2 mass spectrum of Linoelaidic acid with the InChIkey OYHQOLUKZRVURQ-AVQMFFATSA-N.

Chemical Info

InChI	InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+
SMILES	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]
InChI Key	OYHQOLUKZRVURQ-AVQMFFATSA-N
Molecular Formula	C18H32O2
Exact Mass	280.240 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-BS003983
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:41:44.629661
MetadataModified	2024-01-11T12:41:44.781437
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
60019242	NMRShiftDB
PD020553	ProbesDrugs
15467371	PubChem: Thomson Pharma
60-33-3	ACToR
SCHEMBL120856	SureChEMBL
75108	ChEBI
5282457	PubChem
7552P0K6PN	FDA SRS
DTXSID50897508	EPA CompTox Dashboard
MTBLC75108	Metabolights
HMDB0006270	Human Metabolome Database
109345	Brenda
125586	Brenda
143013	Brenda
220312	Brenda
969902	eMolecules
CHEMBL93204	ChEMBL
95231	Brenda
J12.231I	Nikkaji
J294.477D	Nikkaji
ZINC000003802188	ZINC
SCHEMBL18133791	SureChEMBL
LMFA01030123	LipidMaps
The data in this table is sourced from UniChem at EBI.