Dataset

8-CHLOROTHEOPHYLLINE; ESI-QTOF; MS2; CE 30 eV; [M]-

This MassBank record with Accession MSBNK-UPAO-UPA00023 contains the MS2 mass spectrum of 8-CHLOROTHEOPHYLLINE with the InChIkey RYIGNEOBDRVTHA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H7ClN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
SMILES CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Cl
InChI Key RYIGNEOBDRVTHA-UHFFFAOYSA-N
Molecular Formula C7H7ClN4O2
Exact Mass 214.026 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-UPAO-UPA00023
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MetadataPublished 2016-01-19
Related Molecule
  • 8-chloro-1,3-dimethyl-7H-purine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    15043203 PubChem: Thomson Pharma
    10661 PubChem
    PD013887 ProbesDrugs
    16386903 PubChem: Thomson Pharma
    85-18-7 ACToR
    SCHEMBL411139 SureChEMBL
    GE2UA340FM FDA SRS
    1122762 eMolecules
    536414 eMolecules
    DB14132 DrugBank
    CB1401343 ChemicalBook
    16911 Brenda
    ZINC000100018165 ZINC
    MCULE-4622251146 Mcule
    J4.911E Nikkaji
    DTXSID5043764 EPA CompTox Dashboard
    CHLORTHEOPHYLLINE rxnorm
    CHLOROTHEOPHYLLINE rxnorm
    50331852 BindingDB
    HMDB0247429 Human Metabolome Database
    139507 Brenda
    H33 PDBe
    CHEMBL88611 ChEMBL
    59771 ChEBI
    The data in this table is sourced from UniChem at EBI.