Dataset

Trans-Vaccenic acid

This MassBank record with Accession MSBNK-BS-BS003998 contains the MS2 mass spectrum of Trans-Vaccenic acid with the InChIkey UWHZIFQPPBDJPM-BQYQJAHWSA-N.

Chemical Info

InChI	InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
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])([H])[H]
InChI Key	UWHZIFQPPBDJPM-BQYQJAHWSA-N
Molecular Formula	C18H34O2
Exact Mass	282.256 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-BS003998
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:25.421705
MetadataModified	2024-01-11T12:33:25.604127
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CB4750132	ChemicalBook
HMDB0003231	Human Metabolome Database
MTBLC28727	Metabolights
5281127	PubChem
60019964	NMRShiftDB
PD018590	ProbesDrugs
GQ72OGU4EV	FDA SRS
14775387	PubChem: Thomson Pharma
693-72-1	ACToR
62972-93-4	ACToR
143-25-9	ACToR
MolPort-006-112-294	MolPort
28727	ChEBI
C08367	KEGG Ligand
5750724	eMolecules
LMFA01030077	LipidMaps
HY-113427	MedChemExpress
ZINC000008221053	ZINC
J327.304K	Nikkaji
SCHEMBL38907	SureChEMBL
J6.936A	Nikkaji
The data in this table is sourced from UniChem at EBI.