Dataset

Benzyl butyl phthalate; GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M]+

This MassBank record with Accession MSBNK-Athens_Univ-AU500509 contains the MS2 mass spectrum of Benzyl butyl phthalate with the InChIkey IRIAEXORFWYRCZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H20O4/c1-2-3-13-22-18(20)16-11-7-8-12-17(16)19(21)23-14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
SMILES CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2
InChI Key IRIAEXORFWYRCZ-UHFFFAOYSA-N
Molecular Formula C19H20O4
Exact Mass 312.136 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-AU500509
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MetadataPublished 2021-04-20
Related Molecule
  • 2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL49678 SureChEMBL
    MCULE-4779280535 Mcule
    2347 PubChem
    27G PDBe
    CB2772688 ChemicalBook
    221848 Brenda
    59455 Brenda
    155298 Brenda
    60019377 NMRShiftDB
    PD002547 ProbesDrugs
    YPC4PJX59M FDA SRS
    LSM-20963 LINCS
    58128-78-2 ACToR
    85-68-7 ACToR
    14796661 PubChem: Thomson Pharma
    496811 eMolecules
    CHEMBL1450327 ChEMBL
    C14211 KEGG Ligand
    ZINC000001696593 ZINC
    J45.539C Nikkaji
    DTXSID3020205 EPA CompTox Dashboard
    HY-W011338 MedChemExpress
    34595 ChEBI
    HMDB0249068 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.