Dataset

N-Acetylphenylalanine

This MassBank record with Accession MSBNK-Keio_Univ-KO000134 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](C(O)=O)Cc(c1)cccc1
InChI Key	CBQJSKKFNMDLON-JTQLQIEISA-N
Molecular Formula	C11H13NO3
Exact Mass	207.090 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Keio_Univ-KO000134
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T17:26:26.682693
MetadataModified	2025-02-09T14:28:13.159775
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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