Dataset

Valerophenone

This MassBank record with Accession MSBNK-NaToxAq-NA001867 contains the MS2 mass spectrum of Valerophenone with the InChIkey XKGLSKVNOSHTAD-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C11H14O/c1-2-3-9-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3
SMILES	CCCCC(=O)C1=CC=CC=C1
InChI Key	XKGLSKVNOSHTAD-UHFFFAOYSA-N
Molecular Formula	C11H14O
Exact Mass	162.105 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-NaToxAq-NA001867
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T19:15:47.608951
MetadataModified	2025-02-09T17:07:27.364766
MetadataPublished	2019-07-31

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DTXSID0061406	EPA CompTox Dashboard
J30.878A	Nikkaji
254867	Brenda
ZINC000001689463	ZINC
DOQPUU	CCDC
36812	ChEBI
CHEMBL372105	ChEMBL
14891703	PubChem: Thomson Pharma
66093	PubChem
SCHEMBL50014	SureChEMBL
1009-14-9	ACToR
F27Q043NT1	FDA SRS
533186	eMolecules
MCULE-2120491215	Mcule
20200734	NMRShiftDB
CB2475521	ChemicalBook
HMDB0031208	Human Metabolome Database
7608	Brenda
MTBLC36812	Metabolights
The data in this table is sourced from UniChem at EBI.