Dataset

Theophylline; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA001341 contains the MS mass spectrum of Theophylline with the InChIkey ZFXYFBGIUFBOJW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
SMILES CN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI Key ZFXYFBGIUFBOJW-UHFFFAOYSA-N
Molecular Formula C7H8N4O2
Exact Mass 180.065 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-WA001341
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 1,3-dimethyl-7H-purine-2,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000018043251 ZINC
    theophylline DailyMed
    CB4285388 ChemicalBook
    28177 Rhea
    MTBLC28177 Metabolights
    1221 Brenda
    23386 Brenda
    HMDB0001889 Human Metabolome Database
    SCHEMBL4915 SureChEMBL
    MCULE-8236489917 Mcule
    30095493 NMRShiftDB
    2153 PubChem
    PD001734 ProbesDrugs
    theophylline Atlas
    LSM-6010 LINCS
    14772732 PubChem: Thomson Pharma
    PA451647 PharmGKB
    111079-49-3 ACToR
    594900 eMolecules
    532235 eMolecules
    CHEMBL190 ChEMBL
    DB00277 DrugBank
    C07130 KEGG Ligand
    SAM002554935 NIH Clinical Collection
    28177 ChEBI
    TEP PDBe
    413 Guide to Pharmacology
    OXTRIPHYLLINE rxnorm
    THEOPHYLLINE rxnorm
    AMINOPHYLLINE rxnorm
    THEOPHYLLINE ANHYDROUS rxnorm
    ELIXOPHYLLIN rxnorm
    THEO-24 rxnorm
    THEO-24 clinicaltrials
    THEOCHRON clinicaltrials
    THEOLAIR-SR clinicaltrials
    THEOPHYLLINE clinicaltrials
    THEOPHYLLINE MONOHYDRATE clinicaltrials
    AMINOPHYLLINE clinicaltrials
    TRUPHYLLINE clinicaltrials
    PHYLLOCONTIN clinicaltrials
    ELIXOPHYLLIN clinicaltrials
    SOMOPHYLLIN clinicaltrials
    AMINOPHYLLIN clinicaltrials
    UNIPHYL clinicaltrials
    HY-B0809 MedChemExpress
    CB1145351 ChemicalBook
    DTXSID5021336 EPA CompTox Dashboard
    2620 DrugCentral
    J2.333G Nikkaji
    BAPLOT CCDC
    82053 BindingDB
    10847 BindingDB
    THEOPHYLLINE DailyMed
    CB74849804 ChemicalBook
    CB24848488 ChemicalBook
    CB42741934 ChemicalBook
    0I55128JYK FDA SRS
    The data in this table is sourced from UniChem at EBI.