Dataset

Acefylline; LC-ESI-Q; MS; NEG; 30 V

This MassBank record with Accession MSBNK-Waters-WA001358 contains the MS mass spectrum of Acefylline with the InChIkey HCYFGRCYSCXKNQ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C9H10N4O4/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15/h4H,3H2,1-2H3,(H,14,15)
SMILES OC(=O)Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
InChI Key HCYFGRCYSCXKNQ-UHFFFAOYSA-N
Molecular Formula C9H10N4O4
Exact Mass 238.070 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001358
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MCULE-8468061461 Mcule
    CB4295321 ChemicalBook
    15019589 PubChem: Thomson Pharma
    69550 PubChem
    70111919 NMRShiftDB
    SCHEMBL308514 SureChEMBL
    M494UE2YEP FDA SRS
    LSM-5551 LINCS
    652-37-9 ACToR
    PD000487 ProbesDrugs
    532237 eMolecules
    ETAPHYLLINE clinicaltrials
    HY-B1505 MedChemExpress
    94615 ChEBI
    DTXSID6057796 EPA CompTox Dashboard
    50113248 BindingDB
    ZINC000000057633 ZINC
    J7.075K Nikkaji
    HMDB0247895 Human Metabolome Database
    CEJRAL CCDC
    49 DrugCentral
    DB13573 DrugBank
    CB32104361 ChemicalBook
    CHEMBL70246 ChEMBL
    The data in this table is sourced from UniChem at EBI.