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. 2022 Sep 1;12:14828. doi: 10.1038/s41598-022-19137-0

Table 1.

Metabolites identified in the extract of L. camara using UPLC-MS/MS in negative ionization mode.

Peak number Retention time (min) Identified compounds M−Ha Molecular weight Chemical class Element composition MSn fragmentsb
1 1.14 1-cinnamoyl rhamnoside 293 294 Aromatic acid glycoside C15H18O6 148
2 1.26 Gallic acid 169 170 Phenolic acid C7H6O5 125, 107
3 1.46 Chlorogenic acid 353 354 Phenolic acid C16H18O9 191, 179
4 1.67 Ferulic acid 193 194 Phenolic acid C10H10O4 149, 175
5 2.16 Isoferulic acid 193 194 Phenolic acid C10H10O4 149, 175
6 4.72 Cinnamic acid 147 148 Aromatic monocarboxylic acid C9H8O2 103, 129
7 5.55 2-Oxoisocaproate 129 130 Short-chain keto acids C6H10O3 115, 100, 70
8 7.26 Catechin gallate 441 442 Flavonoid gallic acid ester C22H18O10 109, 121, 271, 289
9 8.35 Isorhamnetin-3-O-rutinoside 623 624 Flavonoid C28H32O16 315, 300, 271, 255
10 8.85 Pectolinarin 621 622 Flavonoid C29H34O15 314, 299, 284, 234
11 9.70 verbascoside 623 624 Phenylethanoid glycoside C29H36O15 179, 161, 461, 315, 135
12 10.95 isoverbascoside 623 624 Phenylethanoid glycoside C29H36O15 179, 161, 461, 315, 135
13 11.34 Theveside 389 390 Iridoid glycosides C16H22O11 227, 345, 371
14 12.07 Geniposide 387 388 Iridoid glycosides C17H24O10 225, 207, 123, 101
15 12.44 8-epiloganin 389 390 Iridoid glycosides C17H26O10 359, 227, 329, 311
16 12.72 Chrysoeriol-O-hexoside 461 462 Flavonoid C22H22O11 299, 284
17 13.58 Rhamnocitrin-O-glucoside 461 462 Flavonoid C22H22O11 299, 446
18 13.84 Linaroside 475 476 Flavonoid C23H24O11 313, 460, 445
19 14.23 Durantoside I 551 552 Iridoid glycosides C26H32O13 389, 521, 491
20 15.88 Scoparin(Chrysoeriol 8-C-glucoside) 461 462 Flavonoid C22H22O11 371, 341, 298
21 16.05 6- Methoxy-5-hydroxynaphtho[2,3-b]furan-4,9-dione 243 244 Furanonaphthoquinone C13H8O5 228, 215, 187
22 16.13 Afzelechin 273 274 Flavonoid C15H14O5 257, 137
23 20.90 Myricetin 317 318 Flavonoid C15H10O8 151,179
24 23.06 Kaempferol 285 286 Flavonoid C15H10O6 239, 187,143
25 24.21 Chrysoeriol 299 300 Flavonoid C16H12O6 284, 255
26 24.48 Cirsiliol 329 330 Flavonoid C17H14O7 314, 299, 285, 271
27 25.15 pectolinarigenin 313 314 Flavonoid C17H14O6 299, 284, 234
28 26.32 Penduletin 343 344 Flavonoid C18H16O7 328, 313, 298
29 26.89 3',4'-Dimethoxy-7-hydroxyflavanone 297 298 Flavonoid C17H14O5 284, 254, 135
30 26.98 Lamiide 421 422 Terpene glycoside C17H26O12 391, 259, 361, 343
31 27.97 3,22,24-Trihydroxy-12-oleanen-28-oic acid; (3β,22β)-form, 3-Ketone 485 486 Oleane-type triterpene C30H46O5 467, 441
32 28.35 3,12,13-Trihydroxy-28-oleananoic acid; (3β,12β,13β)-form, 3-ketone 487 488 Oleane-type triterpene C30H48O5 443, 469
33 28.68 3,24-Dioxo-12-oleanen-28-oic acid 467 468 Oleane-type triterpene C30H44O4 423
34 28.72 24-Hydroxy-3-oxo-12-oleanen-28-oic acid 469 470 Oleane-type triterpene C30H46O4 451, 425
35 28.80 Lantanolic acid 469 470 Oleane-type triterpene C30H46O4 421, 391, 420, 377
36 28.83 Icterogenin 567 568 Oleane-type triterpene C35H52O6 451, 407, 98
37 28.87 Lantanilic acid 567 568 Oleane-type triterpene C35H52O6 451, 407, 98
38 28.94 Camaric acid 567 568 Oleane-type triterpene C35H52O6 451, 407, 98
39 28.97 22-Tigloyloxylantanolic acid 567 568 Oleane-type triterpene C35H52O6 549, 523
40 29.00 Lantadene A 551 552 Oleane-type triterpene C35H52O5 98, 507
41 29.19 Lantadene B 551 552 Oleane-type triterpene C35H52O5 98, 435, 391
42 29.32 Dihydrorehmannic acid 553 554 Oleane-type triterpene C35H54O5 535, 509
43 30.28 Lantoic acid 485 486 Ursane-type triterpene C30H46O5 437, 421, 407
44 30.78 3,24-Dioxo-12-ursen-28-oic acid 467 468 Ursane-type triterpene C30H44O4 423
45 31.20 24-Hydroxy-3-oxo-12-ursen-28-oic acid 469 470 Ursane-type triterpene C30H46O4 451, 425
46 31.37 3,25-Epoxy-3-hydroxy-12-ursen-28-oic acid 469 470 Ursane-type triterpene C30H46O4 451, 425
47 31.43 Pomonic acid 469 470 Ursane-type triterpene C30H46O4 451, 407
48 31.55 Lantic acid 469 470 Ursane-type triterpene C30H46O4 421, 391, 420, 377
49 31.64 Pomolic acid 471 472 Ursane-type triterpene C30H48O4 453, 411
50 31.73 Camarinic acid 527 528 Ursane-type triterpene C32H48O6 58, 451, 407
51 31.82 Ursoxy acid 483 484 Ursane-type triterpene C31H48O4 453, 439
52 31.90 Lantacin 569 570 Ursane-type triterpene C35H54O6 98, 453, 409
53 34.54 Myristoleic acid 225 226 Unsaturated fatty acid C14H26O2 54, 181, 207
54 36.57 Linolenic acid 277 278 Unsaturated fatty acid C18H30O2 261, 235, 54
55 37.28 Linoleic acid methyl ester 293 294 Unsaturated fatty acid ester C19H34O2 66, 278
56 38.28 Arachidic acid 311 312 Saturated fatty acid C20H40O2 293, 267, 59
57 38.32 Behenic acid 339 340 Saturated fatty acid C22H44O2 321, 295, 59

aM−H is the quasi-molecular ion that results from ionization of metabolites using Electrospray Ionization technique (ESI).

bMSn fragments are the fragments obtained from MS2 fragmentation of ionized metabolites in collision cell of the triple quadrapole mass analyzer.