Table 2.

Chemical characterization of lipopeptides from Bacillus and Paenibacillus species by UPLC-QTOF-MS: a = LIS04; b = CT02; c = LIS05; d = IM14.

Peak	RT (min)	Compounds	CFS*	Molecular formula	Ion m/z	Error (ppm)	Fragment ions m/z	References
1	10.29	Lipopeptide ND*-1	a	C47H63N8O7	851.4822 [M + H]+	0.2	437; 409	–
2	12.44	Iturin A2	c,d	C48H74N12O14	1,043.5519 [M + H]+	−0.7	299; 801; 915	Ye et al., 2012
3	12.95	Lipopeptide ND-2	a	C47H75N10O11	955.5617 [M + 2H]+	−0.9	478; 353	–
4	13.25	Iturin A3–A5	d	C49H76N12O14	1,057.5995	1.2	–	Souza et al., 2018
5	13.59	C14 Fengycin A	b, c, d	C70H107N12O20	718.3788 [M + 2H]+	1.7	966; 1,080	Souza et al., 2018; Villegas-Escobar et al., 2018
6	13.79	C16 Fengycin A	b	C72H114N12O20	741.3965 [M + 2H]+	3.9	966; 1,080	Ma et al., 2016
7	13.94	C16Fengycin A	b	C72H114N12O20	741.3937 [M + 2H]+	0.1	966; 1,080	Ma et al., 2016
8	14.06	C15 Fengycin A	b, d	C71H108N12O20	725.4003 [M + 2H]+	2.3	966; 1,080	Souza et al., 2018; Villegas-Escobar et al., 2018
9	14.33	C15Fengycin A	d	C71H108N12O20	725.3876[M + 2H]+	0.7	966; 1,080	Souza et al., 2018; Villegas-Escobar et al., 2018
10	14.44	C15Fengycin A	b, c, d	C71H108N12O20	725.3986 [M + 2H]+	−3.7	966; 1,080	Souza et al., 2018; Villegas-Escobar et al., 2018
11	14.60	Lipopeptide ND-3	a	C25H44N5O4	478.3410[M + H]+	3.6	376, 162	–
12	14.79	C16Fengycin A	b, c, d	C72H110N12O20	732.3915 [M + 2H]+	−2.3	966; 1,080	Souza et al., 2018; Villegas-Escobar et al., 2018
13	15.20	C17 Fengycin A	b, c, d	C72H110N12O20	739.3990 [M + 2H]+	3.9	966; 1,080	Souza et al., 2018; Villegas-Escobar et al., 2018
14	15.24	C16 Fengycin B	b, c, d	C74H114N12O20	746.4111 [M + 2H]+	2.9	966; 1,080	Souza et al., 2018; Villegas-Escobar et al., 2018
15	15.79	C17 Fengycin B	b, c	C75H116N12O20	753.4147 [M + 2H]+	3.6	994; 1,180	Souza et al., 2018; Villegas-Escobar et al., 2018
16	16.02	C16 Fengycin B	b, c	C74H114N12O20	746.4069 [M + 2H]+	−2.0	994	Souza et al., 2018; Villegas-Escobar et al., 2018
17	16.14	C17 Fengycin A	b	C72H110N12O20	739.4049 [M + 2H]+	−2.3	966; 1080	Souza et al., 2018; Villegas-Escobar et al., 2018
18	16.42	C18Fengycin B	b, c, d	C76H119N12O20	760.4244[M + 2H]+	1.0	994; 1022; 1180	Ma et al., 2016
19	17.60	Lipopeptide ND-4	a	C56H98N16O13	602.4215[M + 2H]+	2.3	562; 662	–
20	18.59	Lipopeptide ND-5	a	C17H21N2O7	365.1349[M + H]+	1.7	163, 105	–
21	21.49	C14 Surfactin	b, c	C45H97N7O19	1,040.6917	−0.1	685; 909; 1022	Ma et al., 2016
22	22.35	C12 Surfactin	b, c	C43H91N7O18	994.6500	0.1	685; 873; 976	Tang et al., 2010; Ma et al., 2016
23	22.61	Surfactin	b, c	C56H91N7O12	1,054.6807 [M + H]+	0.3	441; 554	Ma et al., 2016
24	22.98	Surfactin	b, c	C51H89N7O13	1,008.6611	1.4	455; 667; 895	Souza et al., 2018
25	23.58	Surfactin	b, c, d	C51H89N7O13	1,008.6600	0.3	455; 667; 895	Souza et al., 2018
26	23.79	Surfactin	b, c, d	C52H91N7O13	1,022.6726	−2.6	582; 796; 909	Souza et al., 2018
27	23.97	Surfactin	b, c, d	C52H91N7O13	1,022.6714	−3.8	582; 796; 909	Souza et al., 2018
28	24.28	Surfactin	c	C51H89N7O13	1,008.6581 [M + H]+	−1.6	455; 667; 895	Souza et al., 2018
29	24.51	Surfactin	b, c, d	C53H93N7O13	1,036.6929	1.8	441; 685; 923	Souza et al., 2018
30	24.88	Surfactin	c	C53H93N7O13	1,036.6910 [M + H]+	0.8	441; 685; 923	Souza et al., 2018

ND. not determined.

^*Cell-free supernatant.