Dataset

Phenylalanine; LC-ESI-QFT; MS2; NEGATIVE; generated fron DDA dataset

This MassBank record with Accession MSBNK-SMB_Measured-HSA002P0164000 contains the MS2 mass spectrum of Phenylalanine with the InChIkey COLNVLDHVKWLRT-QMMMGPOBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
SMILES C1=CC=C(C=C1)C[C@@H](C(=O)O)N
InChI Key COLNVLDHVKWLRT-QMMMGPOBSA-N
Molecular Formula C9H11NO2
Exact Mass 165.079 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-SMB_Measured-HSA002P0164000
Version
Author
Maintainer
Language
MetadataPublished 2023-12-15
Related Molecule
  • (2S)-2-amino-3-phenylpropanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL8119 SureChEMBL
    MCULE-4249753593 Mcule
    MCULE-5960921520 Mcule
    MTBLC17295 Metabolights
    171018 Brenda
    379 Brenda
    104 Brenda
    46062 Brenda
    203 Brenda
    429 Brenda
    145949 Brenda
    145037 Brenda
    171017 Brenda
    HMDB0000159 Human Metabolome Database
    197770 Brenda
    58095 Rhea
    CB2488691 ChemicalBook
    phenylalanine DailyMed
    PA450931 PharmGKB
    MTBLC58095 Metabolights
    6925665 PubChem
    6140 PubChem
    60018678 NMRShiftDB
    260103 Brenda
    15219430 PubChem: Thomson Pharma
    47E5O17Y3R FDA SRS
    phe_L Recon
    10549-09-4 ACToR
    PD010232 ProbesDrugs
    514492 eMolecules
    26757996 eMolecules
    DB00120 DrugBank
    C00079 KEGG Ligand
    CHEMBL301523 ChEMBL
    17295 ChEBI
    58095 ChEBI
    PHE PDBe
    234204 Brenda
    18073 BindingDB
    SCHEMBL23141074 SureChEMBL
    PHENYLALANINE DailyMed
    PHENYLALANINE rxnorm
    PHENYLALANINE clinicaltrials
    L-PHENYLALANINE clinicaltrials
    HY-N0215 MedChemExpress
    DTXSID4040763 EPA CompTox Dashboard
    2144 DrugCentral
    ZINC000000105196 ZINC
    3313 Guide to Pharmacology
    J9.175H Nikkaji
    QQQAUJ CCDC
    229559 Brenda
    CB51568650 ChemicalBook
    The data in this table is sourced from UniChem at EBI.