Dataset

8-Chlorotheophylline

This MassBank record with Accession MSBNK-Waters-WA001668 contains the MS mass spectrum of 8-Chlorotheophylline with the InChIkey RYIGNEOBDRVTHA-UHFFFAOYSA-N.

Chemical Info

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

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001668
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:50:49.855933
MetadataModified	2024-01-11T22:50:50.035390
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
139507	Brenda
16911	Brenda
CB1401343	ChemicalBook
ZINC000100018165	ZINC
DB14132	DrugBank
CHLORTHEOPHYLLINE	rxnorm
DTXSID5043764	EPA CompTox Dashboard
CHLOROTHEOPHYLLINE	rxnorm
50331852	BindingDB
15043203	PubChem: Thomson Pharma
10661	PubChem
PD013887	ProbesDrugs
16386903	PubChem: Thomson Pharma
85-18-7	ACToR
SCHEMBL411139	SureChEMBL
GE2UA340FM	FDA SRS
MCULE-4622251146	Mcule
HMDB0247429	Human Metabolome Database
J4.911E	Nikkaji
CHEMBL88611	ChEMBL
59771	ChEBI
H33	PDBe
1122762	eMolecules
536414	eMolecules
The data in this table is sourced from UniChem at EBI.