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. 2018 May 11;14(5):71. doi: 10.1007/s11306-018-1364-6

Table 3.

Thirty-eight structural candidates of peak No. 312 (m/z 769.1624) by ShiftedIonsFinder

Ave. mass (detected) Ave. mass (actual) Name Class Ioniz.Mode Xyl (C5H8O4): lag (times) Rha (C6H10O4): lag (times) Glc (C6H10O5): lag (times) GlcUA (C6H8O6): lag (times) Cinnamoyl (C9H6O1): lag (times) Coumaroyl (C9H6O2) : lag (times) Caffeoyl (C9H6O3): lag (times) Feruloyl (C10H8O3): lag (times) Malonyl (C3H2O3): lag (times) Succinyl (C4H4O3): lag (times)
255.0652 254.0579 Chrysin (C15H10O4) Flavone [M + H]+ 0 0 0 2 0 0 1 0 0 0
255.0652 254.0579 Daidzein (C15H10O4) Isoflavone [M + H]+ 0 0 0 2 0 0 1 0 0 0
271.0601 270.0528 Sulphuretin (C15H10O5) Aurone [M + H]+ 0 0 0 2 0 1 0 0 0 0
271.0601 270.0528 Apigenin (C15H10O5) Flavone [M + H]+ 0 0 0 2 0 1 0 0 0 0
271.0601 270.0528 Genistein (C15H10O5) Isoflavone [M + H]+ 0 0 0 2 0 1 0 0 0 0
271.0601 271.0606 Pelargonidin (C15H11O5) Anthocyanidin [M]+ 0 0 0 2 0 1 0 0 0 0
273.0757 272.0685 "Naringenin chalcone, butein (C15H12O5)" Chalcone [M + H]+ 0 0 1 0 0 0 1 0 2 0
273.0757 272.0685 Naringenin (C15H12O5) Flavanone [M + H]+ 0 0 1 0 0 0 1 0 2 0
275.0914 274.0841 Phloretin (C15H14O5) Dihydrochalcone [M + H]+ 0 0 0 1 0 1 0 0 2 0
287.0550 286.0477 Aureusidin (C15H10O6) Aurone [M + H]+ 0 0 0 2 1 0 0 0 0 0
287.0550 286.0477 Luteolin (C15H10O6) Flavone [M + H]+ 0 0 0 2 1 0 0 0 0 0
287.0550 286.0477 Kaempferol (C15H10O6) Flavonol [M + H]+ 0 0 0 2 1 0 0 0 0 0
287.0550 287.0556 Cyanidin (C15H11O6) Anthocyanidin [M]+ 0 0 0 2 1 0 0 0 0 0
289.0707 288.0634 Pentahydroxychalcone (C15H12O6) Chalcone [M + H]+ 0 0 1 0 0 1 0 0 2 0
289.0707 288.0634 Pentahydroxychalcone (C15H12O6) Chalcone [M + H]+ 0 1 0 0 0 0 1 0 2 0
289.0707 288.0634 Pentahydroxychalcone (C15H12O6) Chalcone [M + H]+ 1 0 0 0 0 0 0 1 2 0
289.0707 288.0634 Pentahydroxychalcone (C15H12O6) Chalcone [M + H]+ 1 0 0 0 0 0 1 0 1 1
289.0707 288.0634 Eriodictyol (C15H12O6) Flavanone [M + H]+ 0 0 1 0 0 1 0 0 2 0
289.0707 288.0634 Eriodictyol (C15H12O6) Flavanone [M + H]+ 0 1 0 0 0 0 1 0 2 0
289.0707 288.0634 Eriodictyol (C15H12O6) Flavanone [M + H]+ 1 0 0 0 0 0 0 1 2 0
289.0707 288.0634 Eriodictyol (C15H12O6) Flavanone [M + H]+ 1 0 0 0 0 0 1 0 1 1
289.0707 288.0634 Dihydrokaempferol (C15H12O6) Flavanonol [M + H]+ 0 0 1 0 0 1 0 0 2 0
289.0707 288.0634 Dihydrokaempferol (C15H12O6) Flavanonol [M + H]+ 0 1 0 0 0 0 1 0 2 0
289.0707 288.0634 Dihydrokaempferol (C15H12O6) Flavanonol [M + H]+ 1 0 0 0 0 0 0 1 2 0
289.0707 288.0634 Dihydrokaempferol (C15H12O6) Flavanonol [M + H]+ 1 0 0 0 0 0 1 0 1 1
291.0863 290.0790 Leucopelargonidin (C15H14O6) Leucoanthocyanidin [M + H]+ 0 0 0 1 1 0 0 0 2 0
291.0863 290.0790 Catechin (C15H14O6) Flavanol [M + H]+ 0 0 0 1 1 0 0 0 2 0
303.0863 302.0790 Hesperetin (C16H14O6) Flavanone [M + H]+ 1 0 0 0 0 0 1 0 2 0
305.0656 304.0583 Dihydroquercetin (C15H12O7) Flavanonol [M + H]+ 0 0 1 0 1 0 0 0 2 0
305.0656 304.0583 Dihydroquercetin (C15H12O7) Flavanonol [M + H]+ 0 1 0 0 0 1 0 0 2 0
305.0656 304.0583 Dihydroquercetin (C15H12O7) Flavanonol [M + H]+ 1 0 0 0 0 1 0 0 1 1
307.0812 306.0740 Leucocyanidin (C15H14O7) Leucoanthocyanidin [M + H]+ 0 0 0 0 0 0 0 1 1 2
307.0812 306.0740 Leucocyanidin (C15H14O7) Leucoanthocyanidin [M + H]+ 0 0 0 0 0 0 1 0 0 3
307.0812 306.0740 Gallocatechin (C15H14O7) Flavanol [M + H]+ 0 0 0 0 0 0 0 1 1 2
307.0812 306.0740 Gallocatechin (C15H14O7) Flavanol [M + H]+ 0 0 0 0 0 0 1 0 0 3
321.0605 320.0532 Dihydromyricetin (C15H12O8) Flavanonol [M + H]+ 0 1 0 0 1 0 0 0 2 0
321.0605 320.0532 Dihydromyricetin (C15H12O8) Flavanonol [M + H]+ 1 0 0 0 1 0 0 0 1 1
323.0761 322.0689 Leucodelphinidin (C15H14O8) Leucoanthocyanidin [M + H]+ 0 0 0 0 0 1 0 0 0 3

Lag (times) means the number of each possible modification group (Kera et al. 2014)