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. 2022 Jan 21;11(3):367. doi: 10.3390/cells11030367

Table 2.

High-resolution mass spectrometry (HR-MS) of [M − H]− ion and MS2 data.

Peak No. Name of
Compound		 [M − H]− MS2 Theoretical Mass [M − H]− (Da) Experimental Mass [M − H]− (Da) Δ ppm Δ mDa Elemental Composition
1 Mannitol 181 59,71,73,85,89,101,113,119,163 181.07122 181.07118 0.22 −0.04 C6H13O6
4 Quercetin-3-O-(2″-O-xylosyl)galactoside 595 271,301b,435 595.12992 595.12999 0.12 0.07 C26H27O16
5 Quercetin-3-O-gentiobioside 625 271,301b,463 625.14048 625.14038 0.16 −0.10 C27H29O17
6 Vitexin-2″-O-arabinoside 563 283,432b 563.14009 563.14001 0.14 −0.08 C26H27O14
7 Apigenin-6,8-C-dicelobioside 593 325,386b,387 593.15065 593.15077 0.20 0.12 C27H29O15
8 Vitexin-2″-O-rhamnoside 577 283,432b 577.15574 577.15571 0.05 −0.03 C27H29O14
9 Quercetin-3-O-glucoside (Isoquercitrin) 463 271,300b,301 463.08766 463.08775 0.19 0.09 C21H19O12
10 Quercetin-3-O-galactoside (Hyperoside) 463 271,300b,301 463.08766 463.08763 0.06 −0.03 C21H19O12
11 Kaempferol-3-O-glucoside (Astragalin) 447 284b,300 447.09274 447.09289 0.34 0.15 C21H19O11
12 Quercetin-3-O-rhamnoside (Quercitrin) 447 284b,300 447.09274 447.09271 0.07 −0.03 C21H19O11
13 7-Methylkaempferol-4′-O-glucoside 461 298b,315 461.10839 461.10849 0.22 0.10 C22H21O11
14 3′,4′-dihydroxy-6-methoxyflavone-7-O-rhamnoside 429 255,283b,400,401 429.11856 429.11853 0.07 −0.03 C22H21O9
15 Apigenin-8-C-glucoside (Vitexin) 431 283,311b,312,341 429.11856 429.11842 0.33 −0.14 C21H19O10
16 Apigenin-7-O-glucoside 447 269b,270,431 431.09783 431.09797 0.32 0.14 C21H19O10
17 Biochanin A-7-O-glucoside (Sissotrin) 445 132,211,223,224,239b,240,267 445.11348 445.11355 0.16 0.07 C22H21O10
18 5,7,2′,5′-tetrahydroxyflavanone-7-O-glucoside 449 286b,302 449.10839 449.10825 0.31 −0.14 C21H21O11
19 5-Methylgenistein-4′-O-glucoside 445 255,283b,417,430 445.11348 445.11339 0.20 −0.09 C22H21O10
20 Gentisic acid 2-O-glucoside (Orbicularin) 315 153b,271 315.07161 315.07149 0.38 −0.12 C13H15O9
27 Caffeoylmalic acid 295 133,135,179b 295.0454 295.04533 0.24 −0.07 C13H11O8
28 Prunasin 294 161b 294.09777 294.09771 0.20 −0.06 C14H16NO6
29 Amygdalin 456 89,119,143,179,221,263,323b 456.15059 456.15047 0.26 −0.12 C20H26NO11
33 7,8-dimethoxy-6-hydroxycoumarin 221 191,206b,207 221.045 221.04506 0.27 0.06 C11H9O5
35 Cotonoate A 291 121,165,247b 291.15964 291.15975 0.38 0.11 C17H23O4
36 Horizontoate A 263 148,164,219b 263.12834 263.12852 0.68 0.18 C15H19O4
37 3,3′,4′-tri-O-methylellagic acid 343 255,284,299b,329 343.0454 343.04554 0.41 0.14 C17H11O8
40 Scopoletin 191 104,105,120,148b,176 191.03444 191.03439 0.26 −0.05 C10H7O4
41 Arbutin 271 71,101,108b,109,113,161 271.08178 271.08175 0.11 −0.03 C12H15O7
42 5-Methylgenistein 283 239b,255,269 283.06065 283.06053 0.42 −0.12 C16H11O5
44 Eriodictyol 287 151,162b 287.05557 287.05551 0.21 −0.06 C15H11O6
45 5,7,2′,5′-tetrahydroxyflavanone 287 151,162b,259 287.05557 287.05564 0.24 0.07 C15H11O6
46 Naringenin 271 119,151b,187 271.06065 271.06061 0.15 −0.04 C15H11O5
47 Horizontoate C 482 210,272b,288 482.42093 482.42097 0.08 0.04 C29H56NO4

b—base peak.