| SpectraBase Spectrum ID |
6m0ywXal5Tn |
| Name |
Acetylcholine |
| Acquisition Mode |
SIMULTANEOUS |
| CAS Registry Number |
1784-29-8
51-84-3
60-31-1
70623-44-8 |
| ChEBI ID |
2417 |
| Comments |
100 mM Acetylcholine chloride - vendor: Acros 159170050; Solvent: D2O; Buffers, etc: 50 mM Sodium Phosphate, 500 uM NaAzide; Temperature=298 K, pH=7.4; NMR Reference: 500 uM DSS; Bruker DMX 400MHz
(Data collected by Madison Metabolomics Consortium) |
| Copyright |
Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Data Source |
Madison Metabolomics Consortium |
| Formula |
C7H16ClNO2 |
| IUPAC Name |
2-acetyloxyethyl-trimethyl-azanium chloride ; 2-acetoxyethyl-trimethyl-ammonium chloride |
| InChI |
InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 |
| InChIKey |
JUGOREOARAHOCO-UHFFFAOYSA-M |
| KEGG Compound ID |
C08201 |
| PubChem Compound ID |
6060 |
| SMILES |
CC(=O)OCC[N+](C)(C)C.[Cl-] |
| Source File Reference |
bmse000168 |
