Dataset

Butylparaben; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU236803 contains the MS2 mass spectrum of Butylparaben with the InChIkey QFOHBWFCKVYLES-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3
SMILES CCCCOC(=O)C1=CC=C(O)C=C1
InChI Key QFOHBWFCKVYLES-UHFFFAOYSA-N
Molecular Formula C11H14O3
Exact Mass 194.094 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-AU236803
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MetadataPublished 2019-05-30
Related Molecule
  • butyl 4-hydroxybenzoate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL459008 ChEMBL
    23448 BindingDB
    BUTYLPARABEN rxnorm
    UDOMIL CCDC
    J2.842H Nikkaji
    ZINC000001586769 ZINC
    DTXSID3020209 EPA CompTox Dashboard
    88542 ChEBI
    HY-B1431 MedChemExpress
    HMDB0032575 Human Metabolome Database
    198506 Brenda
    CB5466788 ChemicalBook
    54720 Brenda
    DB14084 DrugBank
    9994 Brenda
    20097173 NMRShiftDB
    27K PDBe
    MCULE-3352613586 Mcule
    7184 PubChem
    14772986 PubChem: Thomson Pharma
    PD000233 ProbesDrugs
    3QPI1U3FV8 FDA SRS
    LSM-2161 LINCS
    SCHEMBL3647 SureChEMBL
    94-26-8 ACToR
    8068-49-3 ACToR
    519686 eMolecules
    The data in this table is sourced from UniChem at EBI.