Benzoyl Chloride Derivatization Advances the Quantification of Dissolved Polar Metabolites on Coral Reefs

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The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jproteome.4c00049.

• Additional detailed information on the chemicals and standards used; TOC and microbial abundance measurements; BC derivatization method, targeted metabolomics UHPLC-MS/MS gradient, mass spectrometer settings, LC–MS QA/QC, metabolite quantification and LOD calculations, and data processing QA/QC; additional analysis results, including differences between Fish bay and Lameshur bay, metabolite comparison, and relationship between reef benthic composition and dissolved metabolites; sampling site details and number of metabolites detected/quantified; Bubbleplot of BC and SPE metabolite comparison; NMDS and PCA ordinations of benthos and metabolome; proportion of total coral coverage across reefs; flow cytometry and inorganic nutrient measurements across reefs; benthic proportions of each coral reef; and ratio of coral to macroalgae across reefs (PDF)

• List of metabolite standards targeted in this study and their corresponding calibration curve outputs (R², number of points, LOD, and LOQ); sample metadata and metabolite quantification results; coral exometabolome metabolite comparison between current study using BC derivatization and four nonderivatized SPE datasets; statistical results (PERMANOVA, Kruskal–Wallis, and Wilcoxon rank sum test) for benthic composition differences between reefs and bay; statistical results (PERMANOVA, Kruskal–Wallis, and Wilcoxon rank sum test) for flow cytometry and nutrient differences between reefs and bay; statistical results (PERMANOVA, Kruskal–Wallis, and Wilcoxon rank sum test) for metabolite differences between reefs and bay; metabolite summary showcasing median, average, and standard deviation of metabolite concentrations across reef replicates, the number of replicates detected in, and their corresponding LOD/LOQs; and Spearman correlation results between benthic composition proportions and metabolite concentrations (XLSX)