Metabolites identified in A. digitata fruits via UHPLC-MS/MS in 2 negative and positive ionization modes.

Peak	Rt	Metabolite class	M − H	MS2	M + H	MS2	Chemical formula	Error (ppm)	Name	References
1	0.48	Organic acid	191.0198	129, 111			C6H8O7	−0.14	Citric acid	67
2	0.48	Organic acid	133.0142	115			C4H6O5	0.3	Malic acid	25
3	0.62	Saccharides	341.1091	179, 133	343.1234	163	C12H22O11	0.06	Disaccharide (sucrose)	25
4	0.66	Saccharides	371.1196	325, 193			C13H24O12	0.16	Unknown diasaccharidea
5	0.75	Organic acid	191.0200	111			C6H8O7	−1.87	Citric acid isomer	67
6	1.0	Organic acid	205.0354	111			C7H10O7	−0.7	Citric acid methyl estera	23
7	1.3	Saccharides			385.1699	163, 145	C15H28O11	1.36	Butandiol pentoside hexosidea	26
8	1.39	Phenolic			127.0393	109	C6H6O3	−4.05	Pyrogallola	28
9	1.53	Benzoic acid	167.0353	123			C8H8O4	2.05	Vanillic acida	35
10	1.82	Benzoic acid	153.0193	109	155.0342	111	C7H6O4	−2.02	Dihydroxy benzoic acida (protocatechuic acid)	34
11	2.48	Nitrogenous compound			188.0701		C11H9NO2	2.51	Unknown
12	2.6	Benzenoids	137.0243	109			C7H6O3	−2.6	Dihydroxybenzaldehydea	29
13	2.84	Organic acid	175.0615	131, 157			C7H12O5	−1.8	Hydroxyglutaric acida	24
14	3.32	Saccharides derivatives			369.1753	295, 163, 145, 133, 115	C15H28O10	0.38	Butanol hexopyranosyl-deoxypyranosidea	27
15	3.32	Saccharides derivatives			295.1012	163, 145, 133	C11H18O9	2.55	Dihydroxy—methylenebutanoate-O-hexosidea	Tuliposide B68
16	3.39	Flavan-3-ol	289.0717	245, 203	291.0861	207, 139	C15H14O6	2.42	Catechin/epicatechin	34 and 67
17	3.5	Cinnamic acid ester	353.0891	191			C16H18O9	−2.1	O-Caffeoyl quinic acid ester clorogenic acid	34
18	3.53	Nitrogenous compound	352.1034	191			C16H19NO8	0.85	Unknowna
19	3.72	Cinnamic acid ester	281.0660	193, 163, 145			C13H14O7	4.39	O-feruloyl lactic acid estera	36
20	3.79	Proanthocyanidin	577.1345	407, 289			C30H26O12	−0.98	Procyanidn dimer isomer	Xx34,67
21	3.8	Cinnamic acid glycoside	327.1082	165, 147			C15H20O8	2.8	Dihydrocoumaroyl O-hexoside (dihydromelilotoside)a	39
22	3.9	Proanthocyanidin	577.0346	407, 289	579.1472	409, 301, 291	C30H26O12	4.25	Procyanidn dimer isomer I	34 and 67
23	3.91	Proanthocyanidin	865.1987			289	C45H38O18	0.2	Procyanidin trimer isomer I	34 and 67
24	3.98	Cinnamic acids glycosides	341.0893	179 [M-H-162], 161			C15H18O9	4.5	Caffeoyl–O-hexoside	40
25	4.03	Saccharides derivatives			295.1018	163, 145, 133	C11H18O9	1.88	Dihydroxy–methylenebutanoate–O-hexoside isomer	68
26	4.1	Cinnamic acid glycosides	487.1457	193[M − H − 132-162]			C21H28O13	−1.3	Feruloyl O-pentosyl hexosidea	41
27	4.23	Cinnamic acids			165.0544	119, 107	C9H8O3	3.67	Coumaric acid	34
28	4.24	Flavan-3-ol	289.0716	245, 203	291.0860		C15H14O6	−0.27	Catechin/epicatechin	34 and 67
29	4.33	Saccharides derivatives			295.1018	163, 145, 133	C11H18O9	1.9	Dihydroxy-methylenebutanoic acid-O-hexoside	68
30	4.47	Cinnamic acid glycoside	325.0925	163			C15H18O8	−0.29	Coumaroyl-O-hexosidea	41
31	4.52	Saccharides derivatives			383.1905	163, 145, 133, 155	C16H30O10	1.7	Methylbutyl-O-pentosyl-hexosidea	68
32	4.52	Saccharides derivatives			295.1008	163, 145, 133	C11H18O9	0.9	Dihydroxy-methylenebutanoic acid-O-hexoside	68
33	4.52	Proanthocyanidin	865.1992	577, 407, 289			C45H38O18	1.03	Procyanidin trimer isomer II	Xx34,67
34	4.7	Proanthocyanidin	865.1994		867.1867	579, 289	C45H38O18	0.77	Procyanidin trimer isomer	Xx34,67
35	4.73	Cinnamic acid ester selflooped	367.1024	191, 173, 133			C17H20O9	−2.77	O-feruloyl quinic acid	Xx67
36	4.8	Phenolic	461.1653	149			C20H30O12	4.5	Homovanillyl alcohol-O-pentosyl hexosidea	30
37	4.8	Cinnamic acid	163.0401	119			C9H8O3	−0.1	Coumaric acid isomer	34
38	5.02	Proanthocyanidin	1153.2595	865, 577, 289			C60H50O24	−2.04	Procyanidin tetramer	34
39	5.1	Cinnamate			163.0391	135	C9H8O3	−0.5	Unknowna
40	5.49	Cinnamic acid ester	367.1031	191, 173, 133			C17H20O9	−0.52	O-feruloyl quinic acid isomer	67
41	5.59	Furanochromones			409.1111	247	C19H20O10	4.37	Khellol-O-hexosidea	46
42	5.66	Flavonoid	609.1457	301			C27H30O16	−0.65	Quercetin-O-deoxyhexosyl hexoside	67
43	6.2	Cinnamic acid glycoside	325.0916	163			C15H18O8	−3.57	Coumaroyl-O-hexoside	40
44	6.27	Flavonoid	609.1467	301			C27H30O16	1.04	Quercetin-O-deoxyhexosyl hexoside	67
45	6.43	Proanthocyanidin	577.1346	407, 289			C30H26O12	−0.93	Procyanidn dimer isomer III	34 and 67
46	6.46	Flavonoid			449.1073	287	C21H20O11	1.17	Kaempferol–O-hexoside	67
47	6.44	Flavonoid	593.1505	447, 285	595.1617	449, 287	C27H30O15	1.04	Kaempferol–O-deoxyhexosyl hexosidea	43
48	6.47	Flavonoid			287.0543	217, 151	C15H10O6	3.07	Kaempferol	67
49	6.52	Flavonoid	593.1505	447, 285			C27H30O15	−2.46	Kaempferol–O-deoxyhexosyl hexoside isomera	43
50	6.62	Cinnamic acid ester	293.0671	163, 145, 119			C14H14O7	1.28	O-coumaroyl malic acid methyl estera	37
51	6.88	Cinnamic acid glycosides	355.1022	193			C16H20O9	−3.48	Feruloyl–O-hexoside	40
52	7.3	Cinnamic acid amide	326.1032	206, 163, 145			C18H17NO5	−0.52	Coumaroyl–N-tyrosinea	38
53	7.5	Cinnamic acid	279.0870	163			C14H16O6	1.6	Unknowna
54	7.63	Flavonoid	447.09314	285			C21H20O11	0.34	Kaempferol-O-hexoside	67
55	8.9	Megastigmane	405.2123	225			C19H34O9	3.8	Megastigmane–O-hexosidea	69
56	10.1	Steroid	507.2582	345			C27H40O9	0.9	Unknown
57	11.2	Phenolic	149.0605	122			C9H10O2	−1.68	Allyl catechola	31
58	11.32	Furanochromones			261.0753	230	C14H12O5	0.36	Khellina	70
59	11.38	Furanochromones			231.0648	203, 216	C13H10O4	1.35	Visnagina	70
60	12.29	Phenolic			137.0600	122, 109	C8H8O2	−2.2	Methoxy benzaldehyde	32
61	12.31	Phenolic			133.0651	105	C9H8O	2.94	Cinnamaldehyde	33
62	12.32	Phenolic			165.0907	137, 124	C10H12O2	1.63	Eugenol	32
63	13.6	Cinnamic acid			207.1017	165, 150	C12H14O3	−0.9	Unknowna
64	13.72	Cinnamic acid			211.0961	193, 181, 165	C11H14O4	1.55	Unknowna
65	14.97	Coumarins			411.1410 [M + Na]	329, 245, 227, 199	C21H24O7	0.81	Isovaleryl-acetyl khellactone (dihydrosamidin)a	47
66	14.98	Coumarins			329.1377	245, 227	C19H20O5	1.9	Decursina	51
67	15.1	Fatty acid	295.2274	277 (−H2O), 233 (−CO2)			C18H32O3	1.3	Hydroxyoctadecadienoic acida	71
68	15.1	Fatty acid	271.2278	253			C16H32O3	1.2	Hydroxyhexadecanoic acida	72
69	15.4	Fatty acid	269.2108	251		225	C16H30O3	5.1	Oxohexadecanoic acida	73
70	16.1	Fatty acid	295.2271	277 (−H2O), 233 (−CO2)			C18H32O3	−3.1	Hydroxyoctadecadienoic acida	74
71	16.1	Fatty acid	297.2423				C18H34O3		Hydroxy-octadecanoic acida	71
72	16.3	Fatty acid	311.2225	293 (−H2O), 275 (−H2O), 223			C18H32O4	1.1	Dihydroxy-octadecadienoic acida	74
73	16.6	Fatty acid	277.2171	259			C18H30O2	1.8	Octadecatrienoic acida	75
74	16.93	Fatty acid	355.3216	309			C22H44O3	0.22	Hydroxydocosanoic acida	72
75	17.1	Fatty acid	279.2331	261			C18H32O2	−0.6	Octadecadienoic acid (linoleic acid)	75
76	17.5	Fatty acid	279.2331	261			C18H32O2	−1.8	Octadecadienoic acid (linoleic acid)	75
77	17.6	Fatty acid	255.2333				C16H32O2	−0.8	Hexadecanoic acid (palmitic acid)	76

^aMetabolits detected for the first time from Adansonia digitata fruits.