Dataset

9E, 11E-Linoleic acid

This MassBank record with Accession MSBNK-BS-BS004008 contains the MS2 mass spectrum of 9E, 11E-Linoleic acid with the InChIkey JBYXPOFIGCOSSB-XBLVEGMJSA-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/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7+,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	JBYXPOFIGCOSSB-XBLVEGMJSA-N
Molecular Formula	C18H32O2
Exact Mass	280.240 g/mol

Data and Resources

9E, 11E-Linoleic acidHTML
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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-BS004008
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:32:59.589487
MetadataModified	2024-01-11T12:32:59.802938
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
J895.380E	Nikkaji
J612.390B	Nikkaji
SCHEMBL288695	SureChEMBL
CHEMBL4529739	ChEMBL
88464	ChEBI
MolPort-039-139-067	MolPort
ZINC000013949541	ZINC
DTXSID60873030	EPA CompTox Dashboard
LMFA01030119	LipidMaps
K3BO6AJ7F7	FDA SRS
CB11029405	ChemicalBook
37363	Brenda
149453	Brenda
HMDB0005047	Human Metabolome Database
5750756	eMolecules
PD020527	ProbesDrugs
60069593	NMRShiftDB
14824460	PubChem: Thomson Pharma
121250-47-3	ACToR
MTBLC88464	Metabolights
5282796	PubChem
The data in this table is sourced from UniChem at EBI.