Can the pattern matching software find quaternary amines and compounds that are salts?
Besides the speed advantage of using a database, this allows us to index or locate compounds at their “apparent ESI mass”, and thus find compounds that otherwise would be missed. For example, hydrochloride and hydrobromide salts are located at the molecular weight of their corresponding free base. Sodium and potassium salts are located at the mass of their conjugate acids. Using the same logic, chlorpheniramine maleate would be located at the exact mass of chlorpheniramine. Likewise you will find quaternary salts such as acetylcholine, provided that these substances are present in the databases as single cations. These are located one proton down from the mass of the M+ ion. Diquaternary salts are not currently picked up.The database contains only the minimal information needed for comparing mass spectral data to chemical structures which have been partitioned. For example, there is not sufficient information in the database to draw any of the structures. This means that the results ar
Besides the speed advantage of using a database, this allows us to index or locate compounds at their “apparent ESI mass”, and thus find compounds that otherwise would be missed. For example, hydrochloride and hydrobromide salts are located at the molecular weight of their corresponding free base. Sodium and potassium salts are located at the mass of their conjugate acids. Using the same logic, chlorpheniramine maleate would be located at the exact mass of chlorpheniramine. Likewise you will find quaternary salts such as acetylcholine. These quaternary compounds are located one proton down from the mass of the M+ ion. Diquaternary salts are not currently picked up.The database contains only the minimal information needed for comparing mass spectral data to chemical structures which have been partitioned. For example, there is not sufficient information in the database to draw any of the structures. This means that the results are ID numbers and the user must have access to PubChem to v
