Dataset

N-ACETYLLEUCINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P101801_F638 contains the MS2 mass spectrum of N-ACETYLLEUCINE with the InChIkey WXNXCEHXYPACJF-ZETCQYMHSA-N.

Chemical Info

InChI	InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1
SMILES	CC(C)C[C@H](NC(C)=O)C(O)=O
InChI Key	WXNXCEHXYPACJF-ZETCQYMHSA-N
Molecular Formula	C8H15NO3
Exact Mass	173.105 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_P101801_F638
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:58.668152
MetadataModified	2024-01-11T09:29:58.818477
MetadataPublished	2021-12-15

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
MCULE-3541053611	Mcule
E915HL7K2O	FDA SRS
J23.189D	Nikkaji
SCHEMBL282372	SureChEMBL
70912	PubChem
60023549	NMRShiftDB
PD001441	ProbesDrugs
16178835	PubChem: Thomson Pharma
LSM-20975	LINCS
99-15-0	ACToR
DB16956	DrugBank
LAY	PDBe
MCULE-9082534218	Mcule
DTXSID6045870	EPA CompTox Dashboard
ZINC000000135384	ZINC
HY-59291	MedChemExpress
47790	Brenda
105357	Brenda
MTBLC17786	Metabolights
31554	Brenda
16378	Brenda
99974	Brenda
CB9852903	ChemicalBook
103259	Brenda
47385	Brenda
57225	Brenda
48051	Brenda
153792	Brenda
HMDB0011756	Human Metabolome Database
8146	Brenda
474761	eMolecules
CHEMBL56021	ChEMBL
17786	ChEBI
C02710	KEGG Ligand
The data in this table is sourced from UniChem at EBI.