Dataset

Caffeine

This MassBank record with Accession MSBNK-Fiocruz-FIO00568 contains the MS2 mass spectrum of Caffeine with the InChIkey RYYVLZVUVIJVGH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
InChI Key RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Formula C8H10N4O2
Exact Mass 194.080 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-Fiocruz-FIO00568
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:41:23.280532
MetadataModified 2024-01-11T16:41:23.461594
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB00201 DrugBank
C07481 KEGG Ligand
CHEMBL113 ChEMBL
407 Guide to Pharmacology
27732 ChEBI
CFF PDBe
27517656 eMolecules
493944 eMolecules
CAFFEINE rxnorm
ZINC000000001084 ZINC
CAFFEINE CITRATE rxnorm
VIVARIN rxnorm
CAFFEINE DailyMed
10849 BindingDB
CAFCIT rxnorm
ANHYDROUS CAFFEINE clinicaltrials
CAFCIT clinicaltrials
CAFFEINE clinicaltrials
CAFFEINE CITRATE clinicaltrials
PEYONA clinicaltrials
DTXSID0020232 EPA CompTox Dashboard
463 DrugCentral
MTBLC27732 Metabolights
51266 Brenda
7965 Brenda
882 Brenda
HMDB0001847 Human Metabolome Database
207635 Brenda
207634 Brenda
27732 Rhea
caffeine DailyMed
2519 PubChem
PD002448 ProbesDrugs
caffeine Atlas
3G6A5W338E FDA SRS
14772978 PubChem: Thomson Pharma
58-08-2 ACToR
PA448710 PharmGKB
LSM-2026 LINCS
MCULE-3362813910 Mcule
J2.330B Nikkaji
10016316 NMRShiftDB
SCHEMBL5671 SureChEMBL
NIWFEE CCDC
The data in this table is sourced from UniChem at EBI.