Dataset

3-PENTANONE

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP004922 contains the MS mass spectrum of 3-PENTANONE with the InChIkey FDPIMTJIUBPUKL-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3
SMILES	CCC(=O)CC
InChI Key	FDPIMTJIUBPUKL-UHFFFAOYSA-N
Molecular Formula	C5H10O
Exact Mass	86.073 g/mol

Data and Resources

3-PENTANONEHTML
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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-JP004922
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:54:53.605612
MetadataModified	2024-01-11T15:54:53.783805
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL45315	ChEMBL
475109	eMolecules
ABAZOT	CCDC
7288	PubChem
MCULE-8236549739	Mcule
10008778	NMRShiftDB
SCHEMBL42679	SureChEMBL
J1.260.154I	Nikkaji
J4.718J	Nikkaji
9SLZ98M9NK	FDA SRS
14747357	PubChem: Thomson Pharma
96-22-0	ACToR
LMFA12000001	LipidMaps
ZINC000001648158	ZINC
DTXSID6021820	EPA CompTox Dashboard
87755	ChEBI
87755	Rhea
CB5270897	ChemicalBook
170768	Brenda
MTBLC87755	Metabolights
12096	Brenda
44666	Brenda
51623	Brenda
4765	Brenda
The data in this table is sourced from UniChem at EBI.