| Number |
mr1004 |
| Declustering Potential(DP) |
50 |
| Collision Energy(CE) |
30 |
| Observed mass(Da) |
251.1394 |
| Exact mass(Da) |
251.1390 |
| Accurate mass error(ppm) |
1.52 |
| Molecular formula |
C13H18N2O3 |
| Ionization model |
|
| Ret. Time(min) |
2.73 |
| Precursor ions(Q1) |
251.1394 |
| Product ions(Q3) |
163.2 |
| Main fragments |
163.2, 135.1, 117.0, 89.0 |
| Compound |
N-Caffeoylputrescine |
| Identification |
putative |
| class |
Phenolamine |
| Organism |
|
| Reference |
|
| CV(%) |
91.72 |
| H2 |
0.63 |
| ChEBI_ID |
CHEBI:17417 |
| Agricola Citation Links |
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| ArrayExpress Database Links |
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| BRAND Names |
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| Beilstein Registry Numbers |
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| BioModels Database Links |
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| CAS Registry Numbers |
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| COMe Database Links |
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| ChEBI ID |
|
| ChEBI Name |
N-caffeoylputrescine;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
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| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C13H18N2O3;; |
| Gmelin Registry Numbers |
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| INN |
|
| IUPAC Names |
(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)prop-2-enamide;; |
| InChI |
InChI=1S/C13H18N2O3/c14-7-1-2-8-15-13(18)6-4-10-3-5-11(16)12(17)9-10/h3-6,9,16-17H,1-2,7-8,14H2,(H,15,18)/b6-4+;; |
| InChIKey |
KTZNZCYTXQYEHT-GQCTYLIASA-N;; |
| IntAct Database Links |
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| IntEnz Database Links |
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| KEGG COMPOUND Database Links |
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| KEGG DRUG Database Links |
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| KEGG GLYCAN Database Links |
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| LIPID MAPS class Database Links |
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| LIPID MAPS instance Database Links |
|
| Last Modified |
28 Jul 2014;; |
| Mass |
250.29370;; |
| MolBase Database Links |
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| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
8144147;; |
| PubMed Central Citation Links |
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| PubMed Citation Links |
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| RESID Database Links |
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| Reactome Database Links |
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| Rhea Database Links |
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| SABIO-RK Database Links |
|
| SMILES |
NCCCCNC(=O)\C=C\c1ccc(O)c(O)c1;; |
| Secondary ChEBI ID |
CHEBI:12494;;CHEBI:21684;;CHEBI:7254;; |
| Star |
3;; |
| Synonyms |
(2E)-N-(4-aminobutyl)-3-(3,4-dihydroxyphenyl)acrylamide;; |
| UM-BBD compID Database Links |
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| UniProt Database Links |
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| ChEBI Image |
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