Dataset

L-Valine

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P100403_EF88 contains the MS2 mass spectrum of L-Valine with the InChIkey KZSNJWFQEVHDMF-BYPYZUCNSA-N.

Chemical Info

InChI	InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1
SMILES	CC(C)[C@@H](C(=O)O)N
InChI Key	KZSNJWFQEVHDMF-BYPYZUCNSA-N
Molecular Formula	C5H11NO2
Exact Mass	117.079 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P100403_EF88
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:31:47.481767
MetadataModified	2024-01-11T09:31:47.631451
MetadataPublished	2021-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB00161	DrugBank
C00183	KEGG Ligand
CHEMBL43068	ChEMBL
16414	ChEBI
VAL	PDBe
57762	ChEBI
514495	eMolecules
4794	Guide to Pharmacology
MCULE-2507309072	Mcule
SCHEMBL8516	SureChEMBL
20026335	NMRShiftDB
MCULE-9143825935	Mcule
J9.179K	Nikkaji
LVALIN	CCDC
6287	PubChem
6971018	PubChem
260102	Brenda
PD010194	ProbesDrugs
15119814	PubChem: Thomson Pharma
val_L	Recon
16872-32-5	ACToR
15218854	PubChem: Thomson Pharma
HG18B9YRS7	FDA SRS
88733505	PubChem
229599	Brenda
ZINC000000895099	ZINC
4128	DrugCentral
HY-N0717	MedChemExpress
VALINE	clinicaltrials
L-VALINE	clinicaltrials
VALINE	rxnorm
50463208	BindingDB
VALINE	DailyMed
PA451843	PharmGKB
1079	Brenda
CB4875617	ChemicalBook
valine	DailyMed
DTXSID40883233	EPA CompTox Dashboard
CB3381690	ChemicalBook
57762	Rhea
HMDB0000883	Human Metabolome Database
1210	Brenda
835	Brenda
246	Brenda
171028	Brenda
171029	Brenda
MTBLC16414	Metabolights
MTBLC57762	Metabolights
The data in this table is sourced from UniChem at EBI.