| Number |
qtl-m0156 |
| Declustering Potential(DP) |
20 |
| Collision Energy(CE) |
20 |
| Observed mass(Da) |
265.112 |
| Exact mass(Da) |
265.1118 |
| Accurate mass error(ppm) |
0.91 |
| Molecular formula |
C12H17N4OS |
| Ionization model |
protonated |
| Ret. Time(min) |
|
| Precursor ions(Q1) |
265.1 |
| Product ions(Q3) |
122.1 |
| Main fragments |
122.1, 175.1, 144.1, 113.1, 81.1 |
| Compound |
Thiamin |
| Identification |
putative |
| class |
Others |
| Organism |
|
| Reference |
Villareal CP et. al (1989) |
| CV(%) |
|
| H2 |
|
| ChEBI_ID |
CHEBI:33283 |
| Agricola Citation Links |
|
| ArrayExpress Database Links |
|
| BRAND Names |
|
| Beilstein Registry Numbers |
3581326;; |
| BioModels Database Links |
|
| CAS Registry Numbers |
59-43-8;; |
| COMe Database Links |
|
| ChEBI ID |
|
| ChEBI Name |
thiamine(1+) chloride;; |
| Charge |
0;; |
| Chinese Abstracts Citation Links |
|
| CiteXplore Citation Links |
|
| Definition |
|
| DrugBank Database Links |
|
| Formulae |
C12H17ClN4OS;; |
| Gmelin Registry Numbers |
318226;; |
| INN |
tiamina;;thiaminum;;thiamine;; |
| IUPAC Names |
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride;; |
| InChI |
InChI=1S/C12H17N4OS.ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1;; |
| InChIKey |
MYVIATVLJGTBFV-UHFFFAOYSA-M;; |
| IntAct Database Links |
|
| IntEnz Database Links |
|
| KEGG COMPOUND Database Links |
|
| KEGG DRUG Database Links |
|
| KEGG GLYCAN Database Links |
|
| LIPID MAPS class Database Links |
|
| LIPID MAPS instance Database Links |
|
| Last Modified |
13 Feb 2015;; |
| Mass |
300.80844;; |
| MolBase Database Links |
|
| PDBeChem Database Links |
|
| Patent Database Links |
|
| PubChem Database Links |
11533845;; |
| PubMed Central Citation Links |
|
| PubMed Citation Links |
|
| RESID Database Links |
|
| Reactome Database Links |
|
| Rhea Database Links |
|
| SABIO-RK Database Links |
12167;; |
| SMILES |
[Cl-].Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1;; |
| Secondary ChEBI ID |
|
| Star |
3;; |
| Synonyms |
vitamin B1;;thiamine monochloride;;Thiamin;;3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-(2-hydroxyethyl)-4-methylthiazolium chloride;; |
| UM-BBD compID Database Links |
|
| UniProt Database Links |
Q9ZM94;;Q9ZL01;;Q9ZL00;;Q9ZKZ9;;Q9ZDY3;;Q9ZDR4;;Q9ZDR3;;Q9ZBR6;;Q9ZBL5;;Q9ZBL2;;Q9ZBL1;;Q9ZBL0;;Q9Z8K2;;Q9Z6J9;;Q9YEW8;;Q9Y7M1;;Q9X9U0;;Q9X7W3;;Q9X291;;Q9X220;;Q9WZP7;;Q9WZP5;;Q9WZP4;;Q9WUZ9;;Q9VA02;;Q9V1N8;;Q9V0X8;;Q9UZQ5;;Q9UZQ4;;Q9UVF8;;Q9UUZ9;;Q9UT18; |
| ChEBI Image |
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