Table 1.
Pattern | No. | Extract m/z | t/min | Metabolites | Formula | Monoisotopic Mass | Adduct | Mass Error (mDa) | 1 vs. 3 | 1 vs. 5 | 1 vs. 7 | 1 vs. 9 |
---|---|---|---|---|---|---|---|---|---|---|---|---|
ESI− | 1 | 435.0563 | 0.82 | 3,4-Dihydroxyphenylpyruvate | C15H20O10 | 195.0299 | 2M+FA-H | 4 | −1.59 | −2.21 | −2.49 | −2.42 |
2 | 777.1628 | 1.16 | 3-Methylbutyl glucosinolate | C6H12N3PS | 389.0814 | 2M-H | 9 | −2.36 | −3.26 | −3.54 | −3.32 | |
3 | 779.1603 | 1.16 | Dimethyl 2-galloylgalactarate | C30H40O6 | 390.0798 | 2M-H | 10 | −2.30 | −3.20 | −3.47 | −3.28 | |
4 | 719.2043 | 1.17 | 3-Methoxy-4-hydroxyphenylglycol glucuronide | C54H92O23 | 360.1056 | 2M-H | 0 | −2.06 | −3.02 | −3.30 | −2.96 | |
5 | 539.14 | 1.24 | Phenylglucuronide | C29H40N8O5 | 270.0740 | 2M-H | 1 | −1.28 | −1.97 | −2.21 | −1.99 | |
6 | 767.5313 | 1.26 | Persicachrome | C58H98O26 | 384.2664 | 2M-H | 7 | 0.26 | 0.83 | 1.58 | 1.49 | |
7 | 387.1176 | 5.84 | Ferulic acid | C54H92O24 | 194.0579 | 2M-H | 23 | 4.14 | 1.60 | 3.44 | 3.61 | |
8 | 455.1047 | 5.84 | Epicatechin 3-O-(4-methylgallate) | C53H90O22 | 456.1056 | M-H | 14 | 8.87 | 1.94 | 7.44 | 7.80 | |
9 | 767.5309 | 5.88 | Persicaxanthin | C48H82O18 | 384.2664 | 2M-H | 7 | 1.34 | 1.32 | 2.11 | 1.69 | |
10 | 377.0881 | 5.94 | 3,3′,5-Trihydroxy-4′,7-dimethoxyflavanone | C42H66O14 | 332.0896 | M+FA-H | 1 | 7.14 | 1.30 | 6.45 | 6.64 | |
11 | 991.5515 | 15.38 | Ginsenoside Re | C10H10O4 | 946.5501 | M+FA-H | 3 | −2.28 | −3.39 | −3.99 | −3.67 | |
12 | 815.4829 | 21.62 | Majonoside R1 | C12H14O7 | 816.4871 | M-H | 4 | −2.01 | −3.27 | −4.01 | −3.62 | |
13 | 1107.596 | 24.96 | Ginsenoside Rb1 | C12H23NO9S2 | 1108.6029 | M-H | 0 | −2.70 | −4.30 | −4.96 | −4.70 | |
14 | 955.4933 | 26.04 | Ginsenoside Ro | C29H46O3 | 956.4981 | M-H | 3 | −1.87 | −2.80 | −3.01 | −1.89 | |
15 | 561.293 | 26.23 | Hordatine B | C15H18O12 | 580.3122 | M-H2O-H | 1 | −2.87 | −4.20 | −4.77 | −4.51 | |
16 | 1209.629 | 26.43 | Ginsenoside Ra1 | C25H36O3 | 1210.6346 | M-H | 1 | −2.73 | −4.30 | −4.85 | −4.41 | |
17 | 1123.594 | 27.05 | Ginsenoside Rb2 | C23H20O10 | 1078.5924 | M+FA-H | 3 | −2.32 | −3.63 | −4.23 | −3.97 | |
18 | 1077.584 | 27.24 | Ginsenoside Rc | C25H36O3 | 1078.5924 | M+FA-H | 3 | −2.50 | −4.02 | −4.75 | −4.42 | |
19 | 945.5425 | 28.76 | Ginsenoside Rd | C12H22O11 | 946.5501 | M-H | 0 | −2.37 | −3.98 | −4.76 | −4.37 | |
20 | 793.4408 | 34.44 | Spinasaponin A | C42H66O14 | 794.4453 | M-H | 4 | −2.35 | −3.45 | −4.38 | −4.34 | |
21 | 333.2318 | 42.87 | (S)-10,16-Dihydroxyhexadecanoic acid | C16H32O4 | 288.2301 | M+FA-H | 11 | −0.62 | 3.28 | 0.17 | 0.95 | |
22 | 369.2081 | 42.87 | Ecgonine | C9H15NO3 | 185.1052 | 2M-H | 14 | −0.46 | 2.85 | 0.13 | 0.74 | |
23 | 423.33 | 44.04 | Camellenodiol | C29H46O3 | 442.3447 | M-H2O-H | 9 | −1.05 | 2.79 | −0.02 | 1.48 | |
ESI+ | 24 | 462.3461 | 1.39 | Galactosylsphingosine | C24H47NO7 | 461.3353 | M+H | 8 | 0.42 | 0.89 | 1.14 | 1.13 |
25 | 367.2169 | 1.44 | Demethoxyfumitremorgin C | C21H23N3O2 | 349.1790 | M+NH4 | 11 | 0.00 | 0.24 | 0.69 | 0.43 | |
26 | 300.2 | 1.92 | Miltirone | C19H22O2 | 282.1620 | M+NH4 | 14 | −0.55 | 2.29 | 0.65 | 0.23 | |
27 | 328.2313 | 1.97 | Menaquinol | C21H26O2 | 310.1933 | M+NH4 | 13 | −0.35 | 2.68 | 1.02 | 0.63 | |
28 | 344.2258 | 2.12 | Isopiperolein B | C19H30O5 | 343.2147 | M+H | 11 | −0.46 | 2.65 | 0.69 | 0.24 | |
29 | 327.2 | 2.18 | Heptaethylene glycol | C14H30O8 | 326.1941 | M+H | 6 | −0.50 | 2.60 | 0.67 | 0.20 | |
30 | 388.2518 | 2.44 | Octaethylene glycol | C16H34O9 | 370.2203 | M+NH4 | 6 | −0.43 | 2.92 | 0.77 | 0.30 | |
31 | 460.3084 | 2.85 | Muzanzagenin | C27H38O5 | 442.2719 | M+NH4 | 4 | −0.41 | 3.55 | 0.85 | 0.29 | |
32 | 476.3039 | 3.34 | Lucidenic acid A | C27H38O6 | 458.2668 | M+NH4 | 5 | −0.46 | 3.14 | 0.83 | 0.32 | |
33 | 605.3827 | 3.92 | Ginsenoyne H | C19H26O3 | 302.1882 | 2M+H | 2 | 1.06 | −0.45 | 2.17 | 1.04 | |
34 | 567.4277 | 3.92 | Cryptocapsone | C40H54O2 | 566.4124 | M+H | 14 | 0.92 | −0.18 | 1.35 | 0.96 | |
35 | 679.5078 | 3.92 | Avocadene 1-acetate | C19H36O4 | 328.2614 | 2M+Na | 6 | −0.17 | 0.13 | −0.11 | −0.03 | |
36 | 358.2571 | 43.05 | 2-alpha-Ethoxydihydrophytuberin | C19H32O5 | 340.2250 | M+NH4 | 5 | −0.13 | −0.01 | −0.21 | 0.09 | |
37 | 359.2593 | 43.16 | Isolinderanolide | C21H36O3 | 336.2664 | M+Na | 10 | 0.07 | 0.09 | 0.02 | 0.09 |
Note: 1 vs. 3, 1 vs. 5, 1 vs. 7, and 1 vs. 9 mean Log 2 (fold change).