Dataset

N-ACETYLPHENYLALANINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P102203_FB57 contains the MS2 mass spectrum of N-ACETYLPHENYLALANINE with the InChIkey CBQJSKKFNMDLON-JTQLQIEISA-N.

Chemical Info

InChI	InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1
SMILES	CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
InChI Key	CBQJSKKFNMDLON-JTQLQIEISA-N
Molecular Formula	C11H13NO3
Exact Mass	207.089 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_P102203_FB57
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:20.772942
MetadataModified	2024-01-11T09:29:20.925096
MetadataPublished	2021-12-23

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
COQHAR	CCDC
J27.562J	Nikkaji
MCULE-1736282363	Mcule
NP5BT39467	FDA SRS
SCHEMBL158613	SureChEMBL
74839	PubChem
14794340	PubChem: Thomson Pharma
CHEMBL55743	ChEMBL
10172-89-1	ACToR
60028225	NMRShiftDB
PD000193	ProbesDrugs
DTXSID20883539	EPA CompTox Dashboard
134141	Brenda
16997	Brenda
5511	Brenda
47381	Brenda
39024	Brenda
2855	Brenda
35011	Brenda
HMDB0000512	Human Metabolome Database
CB1170986	ChemicalBook
MTBLC16259	Metabolights
134322	Brenda
5CR	PDBe
ZINC000000135391	ZINC
HY-Y0068	MedChemExpress
94244	Brenda
8248	Brenda
16259	ChEBI
C03519	KEGG Ligand
531580	eMolecules
The data in this table is sourced from UniChem at EBI.