Peak | tR | Tentative assignment | Formula | [M-H]-found (m/z) | Error (ppm) | RDB | MS/MS fragment ions (m/z) | LA/2/1 | E2LS3 | E2LS3A |
---|---|---|---|---|---|---|---|---|---|---|
1 | 0.299 | Hexose | C6H12O6 | 179.0562 | 0.5 | 1.0 | 101.0238; 89.0239 | n.d | ||
2 | 0.318 | Pentose | C5H10O5 | 149.0457 | 1.0 | 1.0 | 149.0451; 131.0333; 89.0245 | n.d | n.d | |
4 | 0.444 | Hydroxydecadienoic acid | C10H16O3 | 183.1033 | 3.5 | 3.0 | 183.1025; 165.0921; 139.0752; 137.0966; 121.1014; 111.0794 | n.d | ||
5 | 0.593 | 2,6-Dideoxy-3C-methyl-a-L-ribo-hexopyranose | C7H14O4 | 161.0821 | 2.3 | 1.0 | 161.0838; 143.0715; 115.0755; 101.0606 | n.d | n.d | |
7 | 1.540 | 9-oxooctadeca-10,12-dienoic acid | C18H30O3 | 293.2128 | 2.0 | 4.0 | 293.2120; 275.2019; 235.1692; 211.1339; 183.1380; 171.1025 | n.d | ||
8 | 1.739 | Diterpene derivative (e.g. rosmaquinone B) | C21H26O5 | 357.1713 | 1.5 | 9.0 | 357.1724; 311.1661; 296.1425; 281.1185; 241.0875 | n.d | ||
9 | 1.739 | 9-oxooctadeca-10,12,15-trienoic acid | C18H28O3 | 291.1966 | 0.8 | 5.0 | 291.1962; 273.1875; 247.2096; 223.1671; 195.1379 | n.d | ||
10 | 1.917 | Hexyl coumarate | C15H20O3 | 247.1343 | 1.3 | 6.0 | 247.1344; 163.0402; 145.0296; 119.0497; 117.0347 | n.d | n.d | |
11 | 2.117 | Hydroxylinoleic acid | C18H32O3 | 295.2286 | 2.5 | 3.0 | 295.2275; 277.2161; 195.1390 | n.d | n.d | |
12 | 2.574 | 3-oxo-hydroxyurs-12-en-28-oic acid | C30H46O4 | 469.3340 | 3.5 | 8.0 | 469.3364; 451.3252; 407.3337 | n.d | n.d | |
13 | 2.748 | Tuberonic acid | C12H18O4 | 225.1134 | 0.7 | 4 | n.d | n.d | ||
14 | 3.208 | Octyl coumarate | C17H24O3 | 275.1654 | 0.5 | 6.0 | 275.1654; 163.0391; 145.0292; 119.0505; 117.0352; 118.0420 | n.d | n.d | |
15 | 3.584 | Hydroxydecenoic acid | C10H18O3 | 185.1189 | 3.1 | 2.0 | 185.1187; 167.1084; 125.0972; 113.0975 | n.d | n.d | |
16 | 3.709 | Hydroxy-3-oxo-ursa-1,12-dien-28-oic acid | C30H44O4 | 467.3171 | 0.9 | 9.0 | 467.3192; 449.3066 | n.d | n.d | |
17 | 4.151 | Linalool hexoside (I) | C16H28O6 | 361.1871 [M + FA]− | n.c | 3.0 | 361.1868; 315.1809; 245.1194; 101.0239 | n.d | n.d | |
18 | 4.301 | Linalool hexoside (II) | C16H28O6 | 361.1871 [M + FA]− | n.c | 3.0 | 361.1863; 315.1829; 161.0456; 101.0253 | n.d | n.d | |
19 | 4.348 | Linolenic acid | C18H30O2 | 277.2179 | 2.1 | 4.0 | 277.2180 | n.d | ||
20 | 4.563 | Ursolic acid | C30H48O3 | 455.3544 | 2.9 | 7.0 | 455.3550 | n.d | n.d | |
21 | 5.163 | Linoleic acid | C18H32O2 | 279.2329 | −0.2 | 3.0 | 279.2336 | n.d | ||
22 | 5.377 | Dehydroursolic acid | C30H46O3 | 453.3390 | 3.5 | 8.0 | 453.3407; 407.3341 | n.d | n.d | |
23 | 5.849 | Palmitic acid | C16H32O2 | 255.2332 | 1.0 | 1.0 | 255.2325 | n.d | ||
24 | 6.104 | Oleic acid | C18H34O2 | 281.2489 | 1.1 | 2.0 | 281.2490 | n.d | ||
25 | 7.239 | Stearic acid | C18H36O2 | 283.2643 | 0.2 | 1.0 | 283.2648 | n.d |