Dataset

Monobenzyl phthalate; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+

This MassBank record with Accession MSBNK-UFZ-UF420403 contains the MS2 mass spectrum of Monobenzyl phthalate with the InChIkey XIKIUQUXDNHBFR-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H12O4/c16-14(17)12-8-4-5-9-13(12)15(18)19-10-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
SMILES OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1
InChI Key XIKIUQUXDNHBFR-UHFFFAOYSA-N
Molecular Formula C15H12O4
Exact Mass 256.074 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-UFZ-UF420403
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MetadataPublished 2017-01-05
Related Molecule
  • 2-phenylmethoxycarbonylbenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-4535236203 Mcule
    SCHEMBL116566 SureChEMBL
    HMDB0061744 Human Metabolome Database
    MTBLC132612 Metabolights
    1012408 eMolecules
    31736 PubChem
    PD065580 ProbesDrugs
    16217262 PubChem: Thomson Pharma
    2528-16-7 ACToR
    68515-40-2 ACToR
    27NM8BNV1K FDA SRS
    DTXSID9043938 EPA CompTox Dashboard
    ZINC000000097700 ZINC
    247467 Brenda
    J107.323K Nikkaji
    CB0116170 ChemicalBook
    HY-W011848 MedChemExpress
    132612 ChEBI
    CHEMBL1466083 ChEMBL
    The data in this table is sourced from UniChem at EBI.