Dataset

Monoethyl phthalate; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-

This MassBank record with Accession MSBNK-UFZ-UF420554 contains the MS2 mass spectrum of Monoethyl phthalate with the InChIkey YWWHKOHZGJFMIE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H10O4/c1-2-14-10(13)8-6-4-3-5-7(8)9(11)12/h3-6H,2H2,1H3,(H,11,12)
SMILES CCOC(=O)C1=CC=CC=C1C(O)=O
InChI Key YWWHKOHZGJFMIE-UHFFFAOYSA-N
Molecular Formula C10H10O4
Exact Mass 194.058 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-UF420554
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MetadataPublished 2017-01-05
Related Molecule
  • 2-ethoxycarbonylbenzoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70973 ChEBI
    2306-33-4 ACToR
    SCHEMBL50234 SureChEMBL
    15322327 PubChem: Thomson Pharma
    31593100 eMolecules
    149567 Brenda
    HMDB0002120 Human Metabolome Database
    MTBLC70973 Metabolights
    HY-133668 MedChemExpress
    ZINC000000409879 ZINC
    DTXSID3052696 EPA CompTox Dashboard
    233979 Brenda
    247470 Brenda
    J25.909H Nikkaji
    75318 PubChem
    The data in this table is sourced from UniChem at EBI.