Supporting Information for Comprehensive mass spectrometry-guided plant specialized metabolite phenotyping reveals metabolic diversity in the cosmopolitan plant family Rhamnaceae Kyo Bin Kang1,2,3,a,*, Madeleine Ernst1,a, Justin J. J. van der Hooft1,4,a, Ricardo R. da Silva1, Junha Park3, Marnix H. Medema4, Sang Hyun Sung3,b and Pieter C. Dorrestein1,* 1 Collaborative Mass Spectrometry Innovation Center, Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, California 92093, United States 2 College of Pharmacy, Sookmyung Women’s University, Seoul 04310, Republic of Korea 3 College of Pharmacy and Research Institute of Pharmaceutical Sciences, Seoul National University, Seoul 08826, Republic of Korea 4 Bioinformatics Group, Wageningen University, 6708PB Wageningen, The Netherlands a K.B.K, M.E. and J.J.J.v.d.H contributed equally to this work. b Deceased July 24, 2018. * correspondence: e-mail:
[email protected] (K.B.K.) and
[email protected] (P.C.D.) Result S1. Inspection on putative annotation of molecular families C and E. Based on Mass2Motifs, two flavonoid aglycone substructures, quercetin and kaempferol, could be distinguished in C. Supplementary Figure 1(a) visualizes Mass2Motif-mapped molecular family C. Three Mass2Motifs 86, 130, and 149 were extracted from MS/MS spectra in C; these Mass2Motifs explained MS/MS features which are commonly observed in plant metabolomics dataset, so they could be easily annotated. Mass2Motif 130 was annotated as a kaempferol- related motif, while Mass2motif 86 as a quercetin-related motif. Mass2Motif 149 contained MS/MS fragments which are commonly observed in collision-induced dissociation (CID) fragmentation spectra of flavonol aglycones, such as quercetin or myricetin (Fabre et al., 2001).