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. 2022 Jul 30;12:13102. doi: 10.1038/s41598-022-16592-7

Table 2.

Phytochemical composition of R. officinalis hexane extract as analysed by LC-ESI-HRMS in negative ion mode.

No RT (min) Annotation Molecular formula Exp. [M-H]− m/z Exact mass MS/MS Error (ppm) Class Refs.
1 19.234 Coniferyl alcohol C10H12O3 179.0712 180.0786 nd 0.49 Phenylpropanoid 52
2 26.094 Podolide C19H22O5 329.1405 330.1467 nd − 4.28 Norditerpene 53
3 29.12 Rosmanol C20H26O5 345.1717, 691.3501 [2 M-H]− 346.178 283, 301 − 1.76 Phenolic diterpene 46,47
4 30.331 (Epi)(iso)rosmanol I C20H26O5 345.1718, 691.3507 [2 M-H]− 346.178 283, 301 − 3.09 Phenolic diterpene 46,49
5 31.441 (Epi)(iso)rosmanol II C20H26O5 345.1719 346.178 283, 301 − 3.14 Phenolic diterpene 46
6 34.568 Lariciresinol C20H24O6 359.1509 360.1573 nd − 2.48 lignan 54
7 35.072 Unidentified C19H22O4 313.1452 314.1518 nd − 2.15
8 36.485 Rosmadial C20H24O5 343.1563, 687.3191 [2 M-H]− 344.1624 299, 315, 313 − 3.34 Phenolic diterpene 47
9 37.494 (Epi)rosmanol methyl ether C21H28O5 359.1877 360.1937 344, 315, 329 − 3.36 Phenolic diterpene 46,55
10 38.099 Carnosol C20H26O4 329.1772, 659.3604 [2 M-H]− 330.1831 285 − 3.95 Phenolic diterpene 56,57
11 39.713 Rosmadial isomer C20H24O5 343.1565 344.1624 299, 315 − 3.71 Phenolic diterpene 47
12 40.621 Unidentified C19H34O4 325.2395 326.2457 nd − 2.94
13 40.722 Rosmaridiphenol C20H28O3 315.1977, 631.4020 [2 M-H]− 316.2038 285, 135 − 3.58 Phenolic diterpene 46
14 40.823 Carnosic acid C20H28O4 331.1928, 663.3922 [2 M-H]− 332.1988 244 − 3.91 Phenolic diterpene 46,48,57
15 40.924 Rosmaridiphenol isomer I C20H28O3 315.1980, 631.4024 [2 M-H]− 316.2038 nd − 4.43 Phenolic diterpene 46
16 41.025 Rosmaridiphenol isomer II C20H28O3 315.1977 316.2038 nd − 3.46 Phenolic diterpene 46
17 42.03 Unidentified C23H32O3 355.2291 356.2351 nd − 3.21
18 42.74 Carnosol isomer C20H26O4 329.1770, 659.3601 [2 M-H]− 330.1831 nd − 3.37 Phenolic diterpene 46,57
19 43.648 Asiatic acid C30H48O5 487.3444, 975.6934 [2 M-H]− 488.3502 nd − 2.95 Triterpenoid 58
20 45.06 12-O-methylcarnosic acid C21H30O4 345.2080 346.2144 301 − 2.85 Phenolic diterpene 47
21 45.665 Carnosic acid isomer C20H28O4 331.1916 332.1988 nd − 0.38 Phenolic diterpene 46,57
22 47.3 Asiatic acid isomer C30H48O5 487.3438 488.3502 nd − 2.29 Triterpenoid
23 47.683 betulinic acid C30H48O3 455.3543 456.3603 455, 411 − 2.7 Triterpenoid 47,59
24 48.288 Lanopalmitic acid C16H32O3 271.2283 272.2351 nd − 1.54 Hydroxy fatty acid 54
25 48.49 Unidentified triterpenoid C30H46O3 453.3378 454.3447 nd − 0.73 Triterpenoid
26 48.995 Oleanolic acid C30H48O3 455.3537 456.3603 407 − 1.25 Triterpenoid 47,59
27 50.810 Ursolic acid C30H48O3 455.3540 456.3603 nd − 1.26 Triterpenoid 47,59
28 51.618 Unidentified triterpenoid C30H44O3 451.3230, 903.6532 [2 M-H]− 452.329 nd − 3.07 Triterpenoid
29 52.626 Unidentified triterpenoid C30H46O3 453.3390, 907.6833 [2 M-H]− 454.3447 nd − 2.84 Triterpenoid
30 59.89 Augustic acid C30H48O4 471.3498 472.3553 nd − 2.79 Triterpenoid 55
31 72.298 Pyro-pheophytin-b C53H70N4O4 825.5338 826.5397 nd − 7.15 Chlorophyll derivative 60