Dataset

Propyl 4-hydroxybenzoate; GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU507405 contains the MS2 mass spectrum of Propyl 4-hydroxybenzoate with the InChIkey QELSKZZBTMNZEB-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
SMILES CCCOC(=O)C1=CC=C(C=C1)O
InChI Key QELSKZZBTMNZEB-UHFFFAOYSA-N
Molecular Formula C10H12O3
Exact Mass 180.079 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-Athens_Univ-AU507405
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MetadataPublished 2021-04-20
Related Molecule
  • propyl 4-hydroxybenzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL194014 ChEMBL
    70190 BindingDB
    PROPYLPARABEN clinicaltrials
    PROPYLPARABEN SODIUM rxnorm
    PROPYLPARABEN SODIUM clinicaltrials
    PROPYLPARABEN DailyMed
    2307 DrugCentral
    DTXSID4022527 EPA CompTox Dashboard
    ZINC000001586788 ZINC
    PROPYLPARABEN rxnorm
    PROPYL PARAHYDROXYBENZOATE clinicaltrials
    HY-N2026 MedChemExpress
    J3.943H Nikkaji
    NIPAZOL clinicaltrials
    36M PDBe
    DUPKAB CCDC
    MCULE-6661199693 Mcule
    SCHEMBL977 SureChEMBL
    20044839 NMRShiftDB
    7175 PubChem
    62702 Brenda
    198914 Brenda
    54719 Brenda
    propylparaben DailyMed
    CB0176673 ChemicalBook
    DB14177 DrugBank
    HMDB0032574 Human Metabolome Database
    PD013668 ProbesDrugs
    127321 Brenda
    32063 ChEBI
    14772737 PubChem: Thomson Pharma
    94-13-3 ACToR
    59593-07-6 ACToR
    Z8IX2SC1OH FDA SRS
    519823 eMolecules
    The data in this table is sourced from UniChem at EBI.