Dataset

delta-Dodecalactone

This MassBank record with Accession MSBNK-Fiocruz-FIO00053 contains the MS2 mass spectrum of delta-Dodecalactone with the InChIkey QRPLZGZHJABGRS-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C12H22O2/c1-2-3-4-5-6-8-11-9-7-10-12(13)14-11/h11H,2-10H2,1H3
SMILES	CCCCCCCC(C1)OC(=O)CC1
InChI Key	QRPLZGZHJABGRS-UHFFFAOYSA-N
Molecular Formula	C12H22O2
Exact Mass	198.162 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00053
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:37:32.013795
MetadataModified	2024-01-11T16:37:32.202742
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
197679	Brenda
LMFA07040040	LipidMaps
HMDB0037742	Human Metabolome Database
CB7278897	ChemicalBook
DTXSID9047596	EPA CompTox Dashboard
42652	Brenda
197689	Brenda
22955	Brenda
474416	eMolecules
3051-22-7	ACToR
SCHEMBL114922	SureChEMBL
15322407	PubChem: Thomson Pharma
CHEMBL4636895	ChEMBL
713-95-1	ACToR
J102.254G	Nikkaji
171817	ChEBI
.DELTA.-DODECALACTONE	rxnorm
MolPort-002-638-710	MolPort
20201439	NMRShiftDB
33DIC582TL	FDA SRS
MCULE-4837230476	Mcule
12844	PubChem
The data in this table is sourced from UniChem at EBI.