Dataset

Theophyline

This MassBank record with Accession MSBNK-Eawag-EQ363205 contains the MS2 mass spectrum of Theophyline with the InChIkey ZFXYFBGIUFBOJW-UHFFFAOYSA-N.

Chemical Info

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
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ363205
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:39:13.020597
MetadataModified 2024-01-11T14:39:13.195020
MetadataPublished 2015-08-25
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables