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The application of predicted LC retention time to support metabolite identification was evaluated for a metabolomics MS/MS database containing 532 compounds representative for the major human metabolite classes. LC retention times could be measured for two C18 type columns using a mobile phase of pH=3.0 for positive ESI mode (n=337, 228) and pH=8.0 for negative ESI mode (n=410, 233). A QSRR modelling...
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