Table 2.

Tentative identification of metabolites presents in M. caesia fruit extract

Peak No.	RT (min)	MF	MW (g/mol)	Theoretical mass (m/z)	Measured mass [M-H]−	Delta	UV (nm)	MS/MS Fragment ions	Tentative identification	References
1	0.66	C15H18O9	342.29	341.0878	341.1073	0.0195	266	179, 89, 59	Caffeoyl glucose	Santhirasegaram et al. (2015)
2	0.97	C15H18O9	342.29	341.0878	341.1079	0.0201	206	179, 89, 59	Caffeoyl glucose isomer	Santhirasegaram et al. (2015)
3	1.19	C13H16O10	332.26	331.0670	331.0660	0.0010	278	169, 125, 107	Monogalloyl glucose	Santhirasegaram et al. (2015)
4	1.56	C7H6O5	170.11	169.0143	169.0129	0.0014	214, 272	12, 69, 67	Gallic acid	Maity et al. (2013); Santhirasegaram et al. (2015)
5	1.62	C7H6O5	170.11	169.0143	169.0128	0.0015	214, 272	125, 69, 67	Gallic acid isomer	Maity et al. (2013); Santhirasegaram et al. (2015)
6	2.28	C6H8O6	176.12	175.0397	174.9549	0.0848	210	146, 118, 115, 87, 59	4-hydroxy-6-methylcoumarin	Abd Ghafar et al. (2018)
7	2.57	C7H12O6	192.16	191.0561	191.0184	0.0377	212	111, 87, 85	Quinic acid	Santhirasegaram et al. (2015)
8	2.87	C22H18O14	506.37	505.2595	505.1158	0.1437	216	331, 169	Galloyl hexose derivative	Abu-Reidah et al. (2015)
9	3.08	C7H12O6	192.16	191.0561	191.0185	0.0376	214	111, 87, 85	Quinic acid isomer	Santhirasegaram et al. (2015)
10	3.20	C76H52O46	1701.19	1699.1657	183.0286	ND	214, 276	140, 124, 78	Tannic acid	Santhirasegaram et al. (2015); Ertas et al. (2014)
11	3.49	C14H6O8	302.19	300.9990	300.0389	0.9601	214, 276	282, 256, 230, 185	Ellagic acid	Santhirasegaram et al. (2015)
12	3.72	C10H8O3	176.16	175.0401	175.0598	0.0197	216, 270	146, 131, 118, 115, 113, 85	Herniarin/7-methoxycoumarin	Ahmad & Misra (1997)
13	3.88	C6H8O6	176.12	175.0397	174.9547	0.0846	214, 278	146, 118, 115, 87, 59	4-hydroxy-6-methylcoumarin isomer	Abd Ghafar et al. (2018)
14	3.89	C21H22O12	466.39	465.1039	465.1022	0.0017	214, 276	303, 285	3,4′,5,6,7-Pentahyroxyflavanone-O-hexoside	Dias et al. (2010)
15	4.05	C44H46O22	926.82	925.2336	925.3477	0.1141	214, 274	609, 293	Peonidin 3-O-galactoside (dimer)	Berardini et al. (2005)
16	4.19	C15H12O7	304.25	303.0510	303.0500	0.0010	214, 282	285, 259, 193, 151	Taxifolin/Dihydroquercetin	Ye et al. (2012)
17	4.45	C16H12O6	300.26	299.0561	299.1126	0.0565	216, 276	299, 256, 229, 175, 89, 59	Gliricidin	Ye et al. (2012)
18	4.99	C21H22O11	450.39	449.1087	449.1074	0.0013	214, 274	287, 269, 151, 135, 125	Flavanomarein	Dias et al. (2010)
19	5.08	C21H22O11	450.39	449.1087	449.1077	0.0010	216, 274	287, 269, 151, 125	Flavanomarein isomer	Dias et al. (2010)
20	5.09	C22H20O10	444.38	443.0984	443.0794	0.0190	216, 276	281, 237, 167, 112	Rothindin/Psedobaptigenin-7-O-glucoside	Lin et al. (2000)
21	6.10	C21H20O12	464.37	463.0882	463.0877	0.0005	218, 276	300, 271, 255, 151	Quercetin-O-hexoside	Kumar et al. (2015)
22	6.45	C21H20O12	464.37	463.0882	463.0865	0.0017	218, 270	316, 287, 271, 178, 151	Myricitrin	Kumar et al. (2015)
23	6.65	C21H20O12	464.37	463.0882	463.2535	0.1653	218, 276	301, 300, 271, 255	Quercetin-O-hexoside isomer	Kumar et al. (2015)
24	6.78	C15H12O6	288.25	287.0561	287.1279	0.0718	218, 276	269, 243, 225, 161, 107	3,7,3′,4′-Tetrahydroxyflavanone	Ye et al. (2012)
25	7.40	C21H20O11	448.37	447.0933	447.0921	0.0012	218, 270	301, 300, 271, 255, 178, 151	Quercetin-3-O-rhamnoside	Kumar et al. (2015)
26	7.72	C15H12O5	272.25	271.0612	271.0494	0.0118	220, 276	241, 227,	Rubrofusarin	Fathalla et al. (2018)
27	8.27	C21H20O10	432.37	431.0981	431.0972	0.0009	220, 276	285, 284, 255, 227	Kaempferol-3-O-rhamnoside	Zhou et al. (2018)
28	8.32	C21H20O10	432.37	431.0981	431.0972	0.0009	220, 276	285, 284, 255, 227, 178	Kaempferol-3-O-rhamnoside isomer	Zhou et al. (2018)
29	9.51	C15H10O7	302.23	301.0354	301.0344	0.0010	222	273., 178, 151,121, 108	Quercetin	Kumar et al. (2015)
30	9.57	C15H10O7	302.23	301.0354	301.0343	0.0011	222	273, 178, 151,121, 108	Quercetin isomer	Kumar et al. (2015)
31	10.66	C15H12O5	272.25	271.0612	271.0602	0.0010	222	151, 135, 119, 107	Butin	Jin et al. (2015)
32	12.43	C22H23O11	463.41	462.1168	461.2166	0.9002	222	299, 283, 255, 245, 193, 164.	Gliricidin-O-hexoside	Ye et al. (2012)
33	15.04	ND	ND	ND	304.9128	ND	222	174, 146	Cinnamic acid derivative	Hofmann et al. (2016)
34	15.09	ND	ND	ND	304.9126	ND	222	174, 146	Cinnamic acid derivative isomer	Hofmann et al. (2016)
35	17.47	C26H26O16	594.47	593.4678	593.2713	0.1965	224	315, 277, 241	Isorhamnetin hexose-malic acid	Abu-Reidah et al. (2015)
36	17.79	C16H12O4	268.26	267.0663	267.1956	0.1293	224	252, 223, 133	Formononetin	Ye et al. (2012)

Delta is defined as the absolute difference between theoretical mass and measured mass of compound. ND is not determined