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. 2022 Jun 23;13:906161. doi: 10.3389/fmicb.2022.906161

Table 1.

Annotated angucyclines in the metabolomic profile of strain RO-S4.

Exp. m/z Ion type Molecular formula Th. m/z #a tR (min) Annotationb
1 487.1600 [M+H]+ C25H26O10 487.1599 1 8.59 Fridamycin A or B (Figure 4)
2c 469.1492 [M+H]+ C25H24O9 469.1493 1 8.48 [1–H2O]
3c 529.1708 [M+H]+ C27H29O11 529.1704 1 8.58 Acetyl-fridamycin A or B
4c 557.2383 [M+H]+ C30H36O10 557.2381 1 11.69 See Figure 4
5c 669.2903 [M+H]+ C36H44O12 669.2906 1 13.08 n.a.
6 a: 597.1973;
b: 597.1969		 [M+H]+ C31H32O12 597.1967 2 a: 11.01;
b: 12.57		 a: Fridamycin D (Figure 4)
7c a: 711.2650;
b: 711.2656		 [M+H]+ C37H42O14 711.2647 2 a: 11.87;
b: 11.17		 See Figure 4
8c 545.1808 [M+H]+ C31H28O9 545.1806 1 14.21 n.a.
9c 667.2751 [M+H]+ C36H42O12 667.2749 1 13.66 See Figure 4
10c 781.3436 [M+H]+ C42H52O14 781.3430 1 14.31 See Figure 4
11c a: 675.2438; b: 675.2436 [M+H]+ C37H38O12 675.2436 2 a: 13.74; b: 13.10 See Figure 4
12c 677.2597 [M+H]+ C37H40O12 677.2593 1 11.02 See Figure 4
13c 763.3328 [M+H]+ C42H50O13 763.3324 1 12.88 n.a.
14c 917.3601 [M+H]+ C49H56O17 917.3590 1 12.03 See Figure 4
15c a: 819.2863; b: 819.2869 [M+H]+ C43H46O16 819.2859 2 a: 12.64; b: 12.95 n.a.
16c 901.3647 [M+H]+ C49H56O16 901.3641 1 12.94 See Figure 4
17 952.3957 [M+NH4]+ C49H58O18 952.3961 1 12.27 Vineomycin B2 (Figure 4)
18c a: 599.2124;
b: 599.2125		 [M+H]+ C31H34O12 599.2123 2 a: 10.11;
b: 10.53		 See Figure 4
19c a: 601.2284;
b: 601.2288		 [M+H]+ C31H36O12 601.2279 2 a: 10.06;
b: 10.95		 See Figure 4
20c 583.2170 [M+H]+ C31H34O11 583.2174 1 8.62 [19a–H2O]
21c 697.2861 [M+H]+ C37H44O13 697.2855 1 9.32 See Figure 4
22c 585.2333 [M+H]+ C31H36O11 585.2330 1 10.87 n.a.
23 713.2782 [M+H]+ C37H44O14 713.2804 1 11.88 n.a.
24c 672.2655 [M+H]+ C34H41NO13 672.2652 1 9.70 See Figure 4
25c 743.3031 [M+H]+ C37H46N2O14 743.3022 1 9.44 See Figure 4
26c 813.3816 [M+H]+ C42H56N2O14 813.3804 1 11.55 n.a.
27c 857.3709 [M+H]+ C43H56N2O16 857.3703 1 10.24 See Figure 4
28c 709.2490 [M+H]+ C37H40O14 709.2491 1 10.95 n.a.
29c 595.1808 [M+H]+ C31H30O12 595.1810 1 9.47 n.a.
30c 705.2182 [M+H]+ C37H36O14 705.2178 1 11.83 n.a.
a

Number of isomers detected in the MN cluster.

b

Proposed structures are annotations based on literature data and automatic and manual analysis of MS2 spectra.

n.a., not annotated.

c

Novel compound.