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Table 1 Screened potential Q-markers based on mean impact value

From: Integrating metabolomic data with machine learning approach for discovery of Q-markers from Jinqi Jiangtang preparation against type 2 diabetes

Selected compounds Compound name Formula tR /min Experimental m/z Theoretical m/z Common fragment ions
S1 Berberine C20H18NO4 31.87 336.1216 336.123 321.1041, 320.0832, 306.0733, 304.0941, 292.0941
S2 Palmatine C21H22NO4 30.34 352.1514 352.1543 338.1273, 337.1271, 336.1124, 322.1271, 308.1417, 291.1622
S3 Columbamine C20H20NO4 24.85 338.1353 338.1387 324.1187, 323.1189, 308.1561, 306.0932, 294.1225, 293.0972
S4 Jatrorrhizine C20H20NO4 25.64 338.1353 338.1387 324.1187, 323.1189, 308.1208, 295.1436
S5 Coptisine C19H14NO4 26.47 320.089 320.0917 318.0861, 293.1106, 292.0846, 290.0876, 264.1363
S6 Epiberberine C20H18NO4 25.31 336.1216 336.123 321.1094, 320.0993, 308.1068, 292.0815
S7 Berberubine C19H16NO4 12.70 322.1064 322.1064 307.0826
S8 Ononin C22H22O9 28.2 431.1305 431.1337 269.1364
S12 1-O-Caffeoylquinic acid C16H18O9 16.21 355.099 355.0945 267.0846, 163.0635
S18 Demethyleneberberine C19H18NO4 22.18 324.1209 324.1231 307.0814, 294.0844, 279.0705, 266.0983