Dataset

DIMETHYL PHTHALATE; EI-B; MS

This MassBank record with Accession MSBNK-Fac_Eng_Univ_Tokyo-JP004948 contains the MS mass spectrum of DIMETHYL PHTHALATE with the InChIkey NIQCNGHVCWTJSM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3
SMILES COC(=O)c(c1)c(ccc1)C(=O)OC
InChI Key NIQCNGHVCWTJSM-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-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fac_Eng_Univ_Tokyo-JP004948
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • dimethyl benzene-1,2-dicarboxylate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    4771 DrugCentral
    ZINC000000391885 ZINC
    50090983 BindingDB
    HY-N7106 MedChemExpress
    4609 ChEBI
    DTXSID3022455 EPA CompTox Dashboard
    J5.557C Nikkaji
    TIK PDBe
    HMDB0251388 Human Metabolome Database
    DB13336 DrugBank
    C11233 KEGG Ligand
    CHEMBL323348 ChEMBL
    MCULE-5213082728 Mcule
    10008706 NMRShiftDB
    CB9472655 ChemicalBook
    8554 PubChem
    PD071940 ProbesDrugs
    221955 Brenda
    15141070 PubChem: Thomson Pharma
    131-11-3 ACToR
    SCHEMBL34630 SureChEMBL
    08X7F5UDJM FDA SRS
    501621 eMolecules
    The data in this table is sourced from UniChem at EBI.