Abstract
Sodium copper chlorophyllins (SCC) are used worldwide to brightly color green foods as authorized food colorants, although their composition is only partially known. This study applied a combination of experimental and in silico techniques to describe the SCC profile in commercial colorant products and coloring foods. Different approaches have allowed identifying five new chlorophyll compounds in the food colorants besides the description of unique product ions able to distinguish among different chlorophyll isomers for the first time. In addition, a detailed isotope cluster analysis has revealed the formation of two new structures of copper chlorophyllins, featuring the copper in peripheral positions instead of the central pocket. Finally, a computational study of thermodynamic parameters and molecular descriptors has determined the factors responsible for the formation of the two main copper chlorophyllins present in the food colorants. This information will sustain alternative processing leading to SCC products with tailored composition.
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