Dataset

8-CHLOROTHEOPHYLLINE

This MassBank record with Accession MSBNK-UPAO-UPA00023 contains the MS2 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/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-UPAO-UPA00023
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:09:57.565973
MetadataModified	2025-02-09T19:56:33.679146
MetadataPublished	2016-01-19

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.