Dataset

Phthalic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

This MassBank record with Accession MSBNK-Keio_Univ-KO001695 contains the MS2 mass spectrum of Phthalic acid with the InChIkey XNGIFLGASWRNHJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
SMILES OC(=O)c(c1)c(ccc1)C(O)=O
InChI Key XNGIFLGASWRNHJ-UHFFFAOYSA-N
Molecular Formula C8H6O4
Exact Mass 166.027 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-Keio_Univ-KO001695
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MetadataPublished 2016-01-19
Related Molecule
  • phthalic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    29069 ChEBI
    PHT PDBe
    C01606 KEGG Ligand
    DB02746 DrugBank
    CHEMBL1045 ChEMBL
    ZINC000000090750 ZINC
    J3.547E Nikkaji
    2867 Brenda
    50080272 BindingDB
    HY-I0508 MedChemExpress
    PHTHAC CCDC
    DTXSID8021484 EPA CompTox Dashboard
    CB6289456 ChemicalBook
    HMDB0002107 Human Metabolome Database
    108066 Brenda
    75896 Brenda
    153680 Brenda
    3662 Brenda
    MTBLC29069 Metabolights
    SCHEMBL1808 SureChEMBL
    10021260 NMRShiftDB
    MCULE-4747891013 Mcule
    88-99-3 ACToR
    29010-86-4 ACToR
    4401-64-3 ACToR
    1017 PubChem
    15219442 PubChem: Thomson Pharma
    PD007673 ProbesDrugs
    18183610 PubChem
    6O7F7IX66E FDA SRS
    475989 eMolecules
    The data in this table is sourced from UniChem at EBI.