Dataset

VALERONITRILE

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP004003 contains the MS mass spectrum of VALERONITRILE with the InChIkey RFFFKMOABOFIDF-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
SMILES	CCCCC#N
InChI Key	RFFFKMOABOFIDF-UHFFFAOYSA-N
Molecular Formula	C5H9N
Exact Mass	83.073 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-JP004003
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T15:54:42.476230
MetadataModified	2024-01-11T15:54:42.633378
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1503158	ChEMBL
SCHEMBL28582	SureChEMBL
ZINC000002041071	ZINC
DTXSID3026275	EPA CompTox Dashboard
XEHVEP	CCDC
J5.095D	Nikkaji
483623	eMolecules
MCULE-4015236167	Mcule
8061	PubChem
20031281	NMRShiftDB
10808	Brenda
208356	Brenda
2592	Brenda
169618	Brenda
HMDB0040173	Human Metabolome Database
CB2250133	ChemicalBook
X44H3R47D4	FDA SRS
14769233	PubChem: Thomson Pharma
110-59-8	ACToR
192304	ChEBI
The data in this table is sourced from UniChem at EBI.