Dataset

HEXANAL

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP008677 contains the MS mass spectrum of HEXANAL with the InChIkey JARKCYVAAOWBJS-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
SMILES	CCCCCC=O
InChI Key	JARKCYVAAOWBJS-UHFFFAOYSA-N
Molecular Formula	C6H12O
Exact Mass	100.089 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-Fac_Eng_Univ_Tokyo-JP008677
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:55:53.551521
MetadataModified	2024-01-11T15:55:53.700945
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
479058	eMolecules
CHEMBL280331	ChEMBL
628	Brenda
MTBLC88528	Metabolights
61276	Brenda
CB9854088	ChemicalBook
88528	Rhea
HMDB0005994	Human Metabolome Database
20414	Brenda
6132	Brenda
7207	Brenda
11257	Brenda
3217	Brenda
39395	Brenda
7164	Brenda
32247	Brenda
6115	Brenda
DTXSID2021604	EPA CompTox Dashboard
88528	ChEBI
O8Y	PDBe
50028824	BindingDB
ZINC000001641021	ZINC
LMFA06000109	LipidMaps
SCHEMBL22263	SureChEMBL
VIKPOX	CCDC
J1.409E	Nikkaji
6184	PubChem
60018963	NMRShiftDB
15237746	PubChem: Thomson Pharma
66-25-1	ACToR
9DC2K31JJQ	FDA SRS
The data in this table is sourced from UniChem at EBI.