Dataset

Monobutyl phthalate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN114826 contains the MS2 mass spectrum of Monobutyl phthalate with the InChIkey YZBOVSFWWNVKRJ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H14O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h4-7H,2-3,8H2,1H3,(H,13,14)
SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)O
InChI Key YZBOVSFWWNVKRJ-UHFFFAOYSA-N
Molecular Formula C12H14O4
Exact Mass 222.089 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-Antwerp_Univ-AN114826
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MetadataPublished 2021-08-06
Related Molecule
  • 2-butoxycarbonylbenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    233784 Brenda
    HY-N7143 MedChemExpress
    ETENOG CCDC
    ZINC000001586773 ZINC
    35884 Brenda
    35482 Brenda
    ZI46LWZ45G FDA SRS
    HMDB0013247 Human Metabolome Database
    DTXSID4040002 EPA CompTox Dashboard
    88522 ChEBI
    J60.508E Nikkaji
    CB7195671 ChemicalBook
    6191936 eMolecules
    60018885 NMRShiftDB
    PD065574 ProbesDrugs
    monobutyl phthalate Atlas
    SCHEMBL151027 SureChEMBL
    131-70-4 ACToR
    34-74-2 ACToR
    15924465 PubChem: Thomson Pharma
    8575 PubChem
    MCULE-2631461077 Mcule
    CHEMBL2447930 ChEMBL
    The data in this table is sourced from UniChem at EBI.