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
    DB00120 drugbank
    CHEBI:17295 chebi
    CHEBI:58095 chebi
    PHE rcsb_pdb
    CHEMBL301523 chembl
    8119 surechembl
    6140 pubchem
    6925665 pubchem
    47E5O17Y3R fdasrs
    PD010232 probes_and_drugs
    QQQAUJ CCDC
    104 brenda
    145037 brenda
    145949 brenda
    171017 brenda
    171018 brenda
    184538 brenda
    197770 brenda
    203 brenda
    229559 brenda
    234204 brenda
    260103 brenda
    379 brenda
    429 brenda
    46062 brenda
    HMDB0000159 hmdb
    2144 drugcentral
    18073 bindingdb
    The data in this table is sourced from UniChem at EBI.