Fig. 1: LC–MS chromatograms of representative samples of the three species of coffee, both positive (top three) and negative (lower three) chromatogram modes.

1: Trigonelline; 2: Sucrose; 3: Quinic acid; 4: Malic acid; 5: Citric acid; 6: 3-O-Caffeoylquinic acid; 7: Theacrine; 8: 5-O-Caffeoylquinic acid; 9: Caffeine; 10: 4-O-Caffeoylquinic acid; 11: Caffeic acid; 12: 5-O-Coumaroylquinic acid; 13: 5-O-Feruloylquinic acid; 14: Diterpenoid glycoside assigned as coffaroyloside or isomer; 15: Diterpenoid diglycoside; 16: Diterpenoid glycoside assigned as coffaroyloside or isomer; 17: CATR II; 18: N-Caffeoyltyrosine; 19: Mozambioside; 20: 2-O-Glucopyranosyl-deoxyhexopyranosyl-carboxyatractyligenin; 21: Dimethoxy-cinnamoylquinic acid; 22: 3,4-Di-O-caffeoylquinic acid; 23: Bengalensol; 24: 4,5-Di-O-caffeoylquinic acid; 25: 4-O-Caffeoyl-3-O-feruloylquinic acid; 26: CATR I; 27: N-Caffeoyltryptophan; 28: Dimethoxy-cinnamoylcaffeoylquinic acid I; 29: Caffeoylvaleroylquinic acid; 30: CATR III; 31: N-Hydroxy-coumaroyltryptophan; 32: Dimethoxy-cinnamoylcaffeoylquinic acid II; 33: N-Feruloyltryptophan; 34: ATR V; 35: Dimethoxy-cinnamoylferuloylquinic acid; 36: N-Eicosanoylserotonin; 37: N-Docosanoylserotonin.