Compounds
ID | Spectrum Quality | Annotated Name |
---|---|---|
CCMSLIB00000085276 | Gold | MLS001055341-01!CAFFEINE58-08-2 |
CCMSLIB00000577942 | Gold | CAFFEINE |
CCMSLIB00000579536 | Gold | 0190_Caffeine |
CCMSLIB00000214465 | Bronze | Massbank:FIO00569&Caffeine |
CCMSLIB00000078857 | Bronze | Caffeine |
CCMSLIB00003142435 | Bronze | Caffeine |
CCMSLIB00004679245 | Bronze | Caffeine-d3 |
CCMSLIB00004681492 | Bronze | caffeine |
CCMSLIB00005435812 | Bronze | Caffeine |
CCMSLIB00000204997 | Bronze | Massbank:BML00696&Caffeine |
CCMSLIB00000205005 | Bronze | Massbank:BML00705&Caffeine |
CCMSLIB00000205013 | Bronze | Massbank:BML00714&Caffeine |
CCMSLIB00000208274 | Bronze | Massbank:EA030301&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208275 | Bronze | Massbank:EA030302&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208276 | Bronze | Massbank:EA030303&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208277 | Bronze | Massbank:EA030304&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208278 | Bronze | Massbank:EA030305&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208279 | Bronze | Massbank:EA030306&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208280 | Bronze | Massbank:EA030307&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208281 | Bronze | Massbank:EA030308&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208282 | Bronze | Massbank:EA030309&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208283 | Bronze | Massbank:EA030310&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208284 | Bronze | Massbank:EA030311&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208285 | Bronze | Massbank:EA030312&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208286 | Bronze | Massbank:EA030313&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000208287 | Bronze | Massbank:EA030314&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000214463 | Bronze | Massbank:FIO00568&Caffeine |
CCMSLIB00000214467 | Bronze | Massbank:FIO00570&Caffeine |
CCMSLIB00000214469 | Bronze | Massbank:FIO00571&Caffeine |
CCMSLIB00000214472 | Bronze | Massbank:FIO00572&Caffeine |
CCMSLIB00000215953 | Bronze | Massbank:FIO00568&Caffeine |
CCMSLIB00000215954 | Bronze | Massbank:FIO00569&Caffeine |
CCMSLIB00000215956 | Bronze | Massbank:FIO00570&Caffeine |
CCMSLIB00000215958 | Bronze | Massbank:FIO00571&Caffeine |
CCMSLIB00000215961 | Bronze | Massbank:FIO00572&Caffeine |
CCMSLIB00000217569 | Bronze | Massbank:KO002537&Caffeine |
CCMSLIB00000217571 | Bronze | Massbank:KO002538&Caffeine |
CCMSLIB00000217573 | Bronze | Massbank:KO002539&Caffeine |
CCMSLIB00000217575 | Bronze | Massbank:KO002540&Caffeine |
CCMSLIB00000217577 | Bronze | Massbank:KO002541&Caffeine |
CCMSLIB00000221486 | Bronze | Massbank:MT000087&Caffeine |
CCMSLIB00000222176 | Bronze | Massbank:PB003781&Caffeine|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000222178 | Bronze | Massbank:PB003782&Caffeine|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000222180 | Bronze | Massbank:PB003783&Caffeine|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000222857 | Bronze | Massbank:PR100025&Caffeine|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine |
CCMSLIB00000222858 | Bronze | Massbank:PR100026&Caffeine|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine |
CCMSLIB00000223680 | Bronze | Massbank:UF408901&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000223681 | Bronze | Massbank:UF408902&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000223682 | Bronze | Massbank:UF408903&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000223683 | Bronze | Massbank:UF408904&Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000579199 | Bronze | MassbankEU:UA005001&Caffeine|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000579200 | Bronze | MassbankEU:UA005003&Caffeine|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000841970 | Bronze | MassbankEU:SM866601&Caffeine |
CCMSLIB00004684553 | Bronze | Caffeine |
CCMSLIB00004684931 | Bronze | Caffeine |
CCMSLIB00004684932 | Bronze | Caffeine |
CCMSLIB00004684933 | Bronze | Caffeine |
CCMSLIB00004691514 | Bronze | Caffeine |
CCMSLIB00004691515 | Bronze | Caffeine |
CCMSLIB00004691516 | Bronze | Caffeine |
CCMSLIB00004691517 | Bronze | Caffeine |
CCMSLIB00004691518 | Bronze | Caffeine |
CCMSLIB00004691519 | Bronze | Caffeine |
CCMSLIB00004692144 | Bronze | Caffeine |
CCMSLIB00004692145 | Bronze | Caffeine |
CCMSLIB00004692146 | Bronze | Caffeine |
CCMSLIB00004692147 | Bronze | Caffeine |
CCMSLIB00004692148 | Bronze | Caffeine |
CCMSLIB00004692149 | Bronze | Caffeine |
CCMSLIB00004693986 | Bronze | CAFFEINE |
CCMSLIB00004693987 | Bronze | CAFFEINE |
CCMSLIB00004693988 | Bronze | CAFFEINE |
CCMSLIB00000212517 | Bronze | ReSpect:PS004501&Caffeine,Anhydrous|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine |
CCMSLIB00000212519 | Bronze | ReSpect:PS004502&Caffeine,Anhydrous|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine |
CCMSLIB00000212521 | Bronze | ReSpect:PS004503&Caffeine,Anhydrous|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine |
CCMSLIB00000212523 | Bronze | ReSpect:PS004504&Caffeine,Anhydrous|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine |
CCMSLIB00000212524 | Bronze | ReSpect:PS004505&Caffeine,Anhydrous|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine |
CCMSLIB00000212526 | Bronze | ReSpect:PS004506&Caffeine,Anhydrous|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine |
CCMSLIB00000220752 | Bronze | ReSpect:PT100450&Caffeine,Anhydrous|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000220754 | Bronze | ReSpect:PT100453&Caffeine,Anhydrous|1,3,7-Trimethylxanthine|1,3,7-Trimethyl-2,6-dioxopurine|Methyltheobromine|Guaranine|1,3,7-trimethylpurine-2,6-dione |
CCMSLIB00000425808 | Bronze | HMDB:HMDB01847-1704&Caffeine |
CCMSLIB00000426424 | Bronze | HMDB:HMDB01847-1703&Caffeine |
CCMSLIB00000426465 | Bronze | HMDB:HMDB01847-1702&Caffeine |
CCMSLIB00000845166 | Gold | 1!CCMSLIB00005464484 |
COMPOUND NPA007904
PROPERTIES
NPAID | NPA007904 |
---|---|
CLUSTER ID | 3518 |
NODE ID | 2645 |
NAME | Caffeine |
FORMULA | C8H10N4O2 |
MOLECULAR WEIGHT (Da) | 194.194 |
ACCURATE MASS (Da) | 194.0804 |
ORIGIN ORGANISM TYPE | Fungus |
ORIGIN GENUS | Claviceps |
ORIGIN SPECIES | sorghicola |
InChIKey | RYYVLZVUVIJVGH-UHFFFAOYSA-N |
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(=O)N2C)C |
ORIGINAL ISOLATION REFERENCE
CITATION | Bogo, Amauri; Mantle, Peter G. Caffeine: Also a fungal metabolite Phytochemistry 2000 54 (8) 937-939. | ||
---|---|---|---|
DOI | 10.1016/s0031-9422(00)00169-2 | PMID | - |