Dataset

3-Phenoxybenzoic acid; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EA032614 contains the MS2 mass spectrum of 3-Phenoxybenzoic acid with the InChIkey NXTDJHZGHOFSQG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
SMILES c1(cc(ccc1)C(O)=O)Oc1ccccc1
InChI Key NXTDJHZGHOFSQG-UHFFFAOYSA-N
Molecular Formula C13H10O3
Exact Mass 214.063 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EA032614
Version
Author
Maintainer
Language
MetadataPublished 2014-01-14
Related Molecule
  • 3-phenoxybenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL663 ChEMBL
    GAZTAG CCDC
    J60.232I Nikkaji
    HY-W014225 MedChemExpress
    69DC2655VH FDA SRS
    50060998 BindingDB
    DTXSID1038321 EPA CompTox Dashboard
    ZINC000000284966 ZINC
    19539 PubChem
    PD155931 ProbesDrugs
    VJJ PDBe
    15018397 PubChem: Thomson Pharma
    3739-38-6 ACToR
    72631 ChEBI
    SCHEMBL128732 SureChEMBL
    486903 eMolecules
    CB0755977 ChemicalBook
    HMDB0041807 Human Metabolome Database
    28343 Brenda
    MTBLC72631 Metabolights
    MCULE-4630178194 Mcule
    90647 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.