Table III.

Metabolites that have previously been reported in literature, identified by LC-PDA-ESI-QTOF-MS/MS (negative ionization mode) in tomato peel extracts

Ret (min), Retention time, in minutes; Av, average; StDev, standard deviation; Av m/z, average found mass signal; UV/Vis, absorbance maximums in the UV/Vis range; Mol Form, molecular formula of the metabolite; Theo. Mass, theoretical monoisotopic mass calculated for the ion (M-H); Mean Δ (ppm), deviation between the averages of found accurate mass and real accurate mass, in ppm; Putative ID, putative identification of metabolite; () FA, formic acid adduct; −, data not found; (S), identification confirmed by the standard compound; I, II, III, IV, V, and VI, different isomers (only one reported in literature).

RetAv m/zUV/VisMS/MS FragmentsMol FormTheo. MassMean ΔPutative ID
AvStDev
minppm
9.450.09341.0883179, 135C15H18O9341.08781.52Caffeic acid-hexose I
9.750.08325.0930294sh, 313163C15H18O8325.09290.25Coumaric acid-hexose I
10.320.08341.0883310179, 161, 135C15H18O9341.08781.58Caffeic acid-hexose II
11.350.08341.0883302sh, 318281, 251, 233, 221, 179, 161, 135C15H18O9341.08781.53Caffeic acid-hexose III
12.080.06355.1036290sh, 313193, 177, 145C16H20O9355.10350.31Ferulic acid-hexose I
12.580.07341.0883181, 179, 137, 135C15H18O9341.08781.49Caffeic acid-hexose IV
13.320.05341.0883281, 221, 181, 179, 161, 137, 135C15H18O9341.08781.39Caffeic acid-hexose V
13.430.07353.0878300sh, 327191, 173, 127C16H18O9353.08780.013-Caffeoylquinic acid
13.710.07325.0929285163, 119C15H18O8325.09290.05Coumaric acid-hexose II
14.410.10353.0878295sh, 327179, 173C16H18O9353.0878−0.085-Caffeoylquinic acid (S)
15.900.05355.1036193, 175, 160C16H20O9355.10350.42Ferulic acid-hexose II
15.980.06341.0886179C15H18O9341.08782.26Caffeic acid-hexose VI
16.760.07353.0880323191, 173, 161, 127C16H18O9353.08780.494-Caffeoylquinic acid
19.530.251,272.59011,227, 1,095, 1,065, 933, 866, 770C57H95NO301,272.58662.75(Esculeoside B) FA
21.420.04741.1870256, 299sh, 351301, 271, 255C32H38O20741.1884−1.82Quercetin-hexose-deoxyhexose-pentose
22.830.061,314.60011,269, 1,137, 1,107, 974, 770, 752C59H97NO311,314.59722.21(Lycoperoside G) FA or (Lycoperoside F) FA or (Esculeoside A) FA I
23.430.04609.1451256, 299sh, 355301, 271, 255C27H30O16609.1461−1.59Quercetin-Glc-rhamnose (S)
25.480.161,314.60051,269, 1,137, 1,107, 975, 908, 866, 812, 770, 752, 275, 179, 161, 149, 143, 125, 113C59H97NO311,314.59722.54(Lycoperoside G) FA or (Lycoperoside F) FA or (Esculeoside A) FA II
26.370.211,314.60211,270, 1,138, 1,108, 976, 909, 813, 753, 179, 161, 143, 125, 113C59H97NO311,314.59723.74(Lycoperoside G) FA or (Lycoperoside F) FA or (Esculeoside A) FA III
26.410.03593.1505368285C27H30O15593.1512−1.09Kaempferol-Glc-rhamnose (S)
26.440.391,094.53821,049C51H85NO241,094.5389−0.59(Lycoperoside H) FA
32.460.371,078.54631,033, 871, 738, 576, 161, 143C51H85NO231,078.54402.14(α-Tomatine) FA (S)
32.590.221,136.55391,091, 958, 928, 796, 635, 149, 143, 113C53H87NO251,136.54943.91(Lycoperoside C) FA or (Lycoperoside B) FA or (Lycoperoside A) FA3
32.650.02433.1135315sh, 368271, 151C21H22O10433.1140−1.21Naringenin chalcone-hexose I
41.430.05271.0617288, 303sh151,119,107C15H12O5271.06121.84Naringenin (S)
41.860.05271.0615365151, 119, 107C15H12O5271.06121.15Naringenin chalcone (S)