Phytochemical Analysis, Antioxidant, Antimicrobial, and Anti-Swarming Properties of Hibiscus sabdariffa L. Calyx Extracts: In Vitro and In Silico Modelling Approaches

Table 2

MS and MS/MS data of compounds detected in methanolic and aqueous extracts.

N	RT (min)	Precursor ion (m/z)	HPLC-ESI–MS^nm/z (% of base peak)	Compound identity	References
1	12.90	189	MS^2 [189]: 171 (20), 127 (100)	Hibiscus acid	Amaya-Cruz et al., [36]; Rodriguez- Medina et al., [37]
2	34.21	341	MS^2 [341]: 179 (100), 135 (20)	Caffeic acid derivative	Amaya-Cruz et al. [36]
3	37.62	353	MS2 [353]: 191 (100), 179 (60), 135 (10)	3-Caffeoylquinic acid	Carazzone et al., [38]
4	38.22	353	MS2 [353]: 191 (100), 179 (10)	5-Caffeoylquinic acid	Carazzone et al., [38]
5	39.92	367	MS2 [367]: 191 (100), 173 (25)	5-Feruloylquinic acid	Carazzone et al., [38]
6^a	45.41	449^+	MS^2 [449]: 287 (100)	Cyanidin 3-O-glucoside	Amaya-Cruz et al., [36]
7^a	54.50	319	—	Myricetin	Borrás-Linares et al., [10]
8	62.47	611^+	MS^2 [611]: 303 (100), 302 (70), (100)	Quercetin 7-O-rutinoside	Shi et al., [39]
9^a	65.02	465^+	MS^2 [465]: 303 (85), 303 (100)	Quercetin 3-O-glucoside	Rodriguez- Medina et al., [37]
10	67.31	597^+	MS^2 [597]: 303 (100)	Delphinidin 3-O-sambubioside	Borrás-Linares et al., [10]
11	72.56	595^+	MS^2 [595]: 449 (55), 287 (80), 286 (100)	Kaempferol 3-O-p-coumaroyl-glucoside	Fernández-Arroyo et al., [40]

RT: retention time; ^acompared with standard compound; ⁺positive ionization mode.