Dataset

N-ACETYLLEUCINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P101801_EF88 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_EF88
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:14.546231
MetadataModified	2024-01-11T09:30:14.755495
MetadataPublished	2021-12-14

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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