Dataset

Caffeine; LC-ESI-QTOF; MS2; CE: Ramp 14.5-21.8 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU276606 contains the MS2 mass spectrum of Caffeine with the InChIkey RYYVLZVUVIJVGH-UHFFFAOYSA-N.

Chemical Information

InChI	InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
SMILES	CN1C=NC2=C1C(=O)N(C)C(=O)N2C
InChI Key	RYYVLZVUVIJVGH-UHFFFAOYSA-N
Molecular Formula	C8H10N4O2
Exact Mass	194.080 g/mol

Data and Resources

CaffeineHTML

Go to source

Related Molecule ⌄

1,3,7-trimethylpurine-2,6-dione

Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU276606
Version
Author
Maintainer
Language
MetadataPublished	2019-05-31
Related Molecule	1,3,7-trimethylpurine-2,6-dione

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
DB00201	drugbank
CHEBI:27732	chebi
CFF	rcsb_pdb
CHEMBL113	chembl
5671	surechembl
2519	pubchem
3G6A5W338E	fdasrs
407	gtopdb
PD002448	probes_and_drugs
NIWFEE	CCDC
207634	brenda
207635	brenda
51266	brenda
7965	brenda
882	brenda
CFF	pdbe
HMDB0001847	hmdb
DTXSID0020232	comptox
NCT00117520	clinicaltrials
NCT00223691	clinicaltrials
NCT00273754	clinicaltrials
NCT00302289	clinicaltrials
NCT00377975	clinicaltrials
NCT00388128	clinicaltrials
NCT00430170	clinicaltrials
NCT00432887	clinicaltrials
NCT00437632	clinicaltrials
NCT00443170	clinicaltrials
NCT00459420	clinicaltrials
NCT00471952	clinicaltrials
NCT00495092	clinicaltrials
NCT00495183	clinicaltrials
NCT00513110	clinicaltrials
NCT00564824	clinicaltrials
NCT00692510	clinicaltrials
NCT00726726	clinicaltrials
NCT00733993	clinicaltrials
NCT00781586	clinicaltrials
NCT00790114	clinicaltrials
NCT00824057	clinicaltrials
NCT00826280	clinicaltrials
NCT00851175	clinicaltrials
NCT00879775	clinicaltrials
NCT00930306	clinicaltrials
NCT00964106	clinicaltrials
NCT00981955	clinicaltrials
NCT01001299	clinicaltrials
NCT01048515	clinicaltrials
NCT01080677	clinicaltrials
NCT01172405	clinicaltrials
NCT01187862	clinicaltrials
NCT01190735	clinicaltrials
NCT01248468	clinicaltrials
NCT01275170	clinicaltrials
NCT01289561	clinicaltrials
NCT01402089	clinicaltrials
NCT01426971	clinicaltrials
NCT01435837	clinicaltrials
NCT01462318	clinicaltrials
NCT01462370	clinicaltrials
NCT01466348	clinicaltrials
NCT01517399	clinicaltrials
NCT01525628	clinicaltrials
NCT01570569	clinicaltrials
NCT01596647	clinicaltrials
NCT01610401	clinicaltrials
NCT01610401	clinicaltrials
NCT01629329	clinicaltrials
NCT01636557	clinicaltrials
NCT01686646	clinicaltrials
NCT01693809	clinicaltrials
NCT01731067	clinicaltrials
NCT01738178	clinicaltrials
NCT01747590	clinicaltrials
NCT01755702	clinicaltrials
NCT01766050	clinicaltrials
NCT01783561	clinicaltrials
NCT01834547	clinicaltrials
NCT01842633	clinicaltrials
NCT01845194	clinicaltrials
NCT01875159	clinicaltrials
NCT01879371	clinicaltrials
NCT01924481	clinicaltrials
NCT01924481	clinicaltrials
NCT01929031	clinicaltrials
NCT01929031	clinicaltrials
NCT01934569	clinicaltrials
NCT01944215	clinicaltrials
NCT01950520	clinicaltrials
NCT01999829	clinicaltrials
NCT02048215	clinicaltrials
NCT02054988	clinicaltrials
NCT02080845	clinicaltrials
NCT02115763	clinicaltrials
NCT02125643	clinicaltrials
NCT02128321	clinicaltrials
NCT02135965	clinicaltrials
NCT02135965	clinicaltrials
NCT02168205	clinicaltrials
NCT02182336	clinicaltrials
NCT02183688	clinicaltrials
NCT02211079	clinicaltrials
NCT02225093	clinicaltrials
NCT02243553	clinicaltrials
NCT02250924	clinicaltrials
NCT02254148	clinicaltrials
NCT02256813	clinicaltrials
NCT02291666	clinicaltrials
NCT02311088	clinicaltrials
NCT02323698	clinicaltrials
NCT02361619	clinicaltrials
NCT02391688	clinicaltrials
NCT02397382	clinicaltrials
NCT02520752	clinicaltrials
NCT02567968	clinicaltrials
NCT02577770	clinicaltrials
NCT02582996	clinicaltrials
NCT02594358	clinicaltrials
NCT02629354	clinicaltrials
NCT02647086	clinicaltrials
NCT02655614	clinicaltrials
NCT02685462	clinicaltrials
NCT02688088	clinicaltrials
NCT02740712	clinicaltrials
NCT02751840	clinicaltrials
NCT02760615	clinicaltrials
NCT02772601	clinicaltrials
NCT02825199	clinicaltrials
NCT02832336	clinicaltrials
NCT02862977	clinicaltrials
NCT02862977	clinicaltrials
NCT02863575	clinicaltrials
NCT02929901	clinicaltrials
NCT02974114	clinicaltrials
NCT02985671	clinicaltrials
NCT02993471	clinicaltrials
NCT03003000	clinicaltrials
NCT03022838	clinicaltrials
NCT03058419	clinicaltrials
NCT03131973	clinicaltrials
NCT03187496	clinicaltrials
NCT03321734	clinicaltrials
NCT03333824	clinicaltrials
NCT03358706	clinicaltrials
NCT03360903	clinicaltrials
NCT03400423	clinicaltrials
NCT03432793	clinicaltrials
NCT03533556	clinicaltrials
NCT03533556	clinicaltrials
NCT03556592	clinicaltrials
NCT03556917	clinicaltrials
NCT03694886	clinicaltrials
NCT03694886	clinicaltrials
NCT03718884	clinicaltrials
NCT03768492	clinicaltrials
NCT03822663	clinicaltrials
NCT03864042	clinicaltrials
NCT03910088	clinicaltrials
NCT03937687	clinicaltrials
NCT03948243	clinicaltrials
NCT03970798	clinicaltrials
NCT04056650	clinicaltrials
NCT04132336	clinicaltrials
NCT04132336	clinicaltrials
NCT04243850	clinicaltrials
NCT04246762	clinicaltrials
NCT04275115	clinicaltrials
NCT04425902	clinicaltrials
NCT04504045	clinicaltrials
NCT04570085	clinicaltrials
NCT04643249	clinicaltrials
NCT04655040	clinicaltrials
NCT04730193	clinicaltrials
NCT04872270	clinicaltrials
NCT04942340	clinicaltrials
NCT04950660	clinicaltrials
NCT04972123	clinicaltrials
NCT05067439	clinicaltrials
NCT05121714	clinicaltrials
NCT05170464	clinicaltrials
NCT05266248	clinicaltrials
NCT05445232	clinicaltrials
NCT05454332	clinicaltrials
NCT05478863	clinicaltrials
NCT05485805	clinicaltrials
NCT05532358	clinicaltrials
NCT05594615	clinicaltrials
NCT05682807	clinicaltrials
NCT05685407	clinicaltrials
NCT05713773	clinicaltrials
NCT05852769	clinicaltrials
NCT05891119	clinicaltrials
NCT05906303	clinicaltrials
NCT05932277	clinicaltrials
NCT06215430	clinicaltrials
NCT06327152	clinicaltrials
NCT06359197	clinicaltrials
463	drugcentral
10849	bindingdb
The data in this table is sourced from UniChem at EBI.