| Number |
qtl-m0068 |
| Declustering Potential(DP) |
20 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
197.0807 |
| Exact mass(Da) |
197.0808 |
| Accurate mass error(ppm) |
0.69 |
| Molecular formula |
C10H12O4 |
| Ionization model |
|
| Ret. Time(min) |
|
| Precursor ions(Q1) |
197.1 |
| Product ions(Q3) |
105.1 |
| Main fragments |
105.1, 151.2, 115.1, 91.2, 77.1 |
| Compound |
Xanthoxylin |
| Identification |
putative |
| class |
Phenols |
| Organism |
|
| Reference |
|
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:10070 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
|
| BioModels Database Links |
|
| CAS Registry Numbers |
90-24-4;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
Xanthoxylin;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C10H12O4;; |
| Gmelin Registry Numbers |
|
| INN |
|
| IUPAC Names |
|
| InChI |
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3;; |
| InChIKey |
FBUBVLUPUDBFME-UHFFFAOYSA-N;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
C10726 |
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
24 Feb 2016;; |
| Mass |
196.200;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
223441340;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
|
| SMILES |
COc1cc(O)c(C(C)=O)c(OC)c1;; |
| Secondary ChEBI ID |
|
| Star |
2;; |
| Synonyms |
Xanthoxylin;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
|
| ChEBI Image |
 |
| |
|
