Dataset

gamma-Dodecalactone

This MassBank record with Accession MSBNK-Fiocruz-FIO00055 contains the MS2 mass spectrum of gamma-Dodecalactone with the InChIkey WGPCZPLRVAWXPW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
SMILES	CCCCCCCCC(C1)OC(=O)C1
InChI Key	WGPCZPLRVAWXPW-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-FIO00055
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:38:20.101357
MetadataModified	2024-01-11T16:38:20.271070
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL195215	ChEMBL
474418	eMolecules
MTBLC143727	Metabolights
CB3427330	ChemicalBook
35889	Brenda
197676	Brenda
42659	Brenda
42650	Brenda
13914	Brenda
HMDB0031683	Human Metabolome Database
197687	Brenda
16821	PubChem
60019127	NMRShiftDB
14797456	PubChem: Thomson Pharma
SCHEMBL111041	SureChEMBL
2305-05-7	ACToR
J35.151B	Nikkaji
LMFA07040042	LipidMaps
DTXSID7047190	EPA CompTox Dashboard
YX9N4581LU	FDA SRS
50168008	BindingDB
143727	ChEBI
MolPort-003-925-080	MolPort
The data in this table is sourced from UniChem at EBI.