Dataset

N-ACETYLALANINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P101004_F638 contains the MS2 mass spectrum of N-ACETYLALANINE with the InChIkey KTHDTJVBEPMMGL-VKHMYHEASA-N.

Chemical Info

InChI	InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1
SMILES	C[C@H](NC(C)=O)C(O)=O
InChI Key	KTHDTJVBEPMMGL-VKHMYHEASA-N
Molecular Formula	C5H9NO3
Exact Mass	131.058 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_P101004_F638
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:31:25.396512
MetadataModified	2024-01-11T09:31:25.538305
MetadataPublished	2021-12-15

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
88064	PubChem
16032055	PubChem: Thomson Pharma
15242913	PubChem: Thomson Pharma
60019647	NMRShiftDB
PD016165	ProbesDrugs
244353	Brenda
19436-52-3	ACToR
1115-69-1	ACToR
97-69-8	ACToR
26C4VY6Z0M	FDA SRS
J125.807I	Nikkaji
SCHEMBL330009	SureChEMBL
CB9744334	ChemicalBook
CB3394533	ChemicalBook
143983	Brenda
7138	Brenda
HMDB0000766	Human Metabolome Database
3002	Brenda
2972	Brenda
48046	Brenda
21319	Brenda
57223	Brenda
MTBLC40992	Metabolights
106629	Brenda
HY-W004066	MedChemExpress
ATUVIU	CCDC
ZINC000000114134	ZINC
DB02518	DrugBank
AYA	PDBe
CHEMBL1231115	ChEMBL
40992	ChEBI
534218	eMolecules
The data in this table is sourced from UniChem at EBI.