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. 2020 May 28;10(6):221. doi: 10.3390/metabo10060221

Table 1.

List of the features that represent the [M+H]+ ions for the most significant metabolites likely to be responsible for the significant differences of the metabolome of EcN compared to the metabolome of E. coli strains 83972 and CFT073 and the blank sample. Newly detected substances are labeled as bold numbers, isomeric forms showing differences in the retention time and fragmentation pattern are differentiated by capital letters (e.g., 1-A and 1-B), isomers differing in retention time but not in fragmentation pattern are differentiated with different subscript numbering (e.g., Ybt-A1 and Ybt-A2).

No. of Feature 1 m/z of [M+H]+ Retention Time [min] Type of Ion Predicted Molecular Formula of [M+H]+ Identification Based on MS/HRMS
*1 482.1229 13.25 [M+H]+ C21H28N3O4S3+
(Δm −1.5 ppm)		 Ybt-A1
[18]
*2 295.0565 Fragment of Ybt-A1 C13H15N2O2S2+
(Δm −1.5 ppm)
*3 482.1229 14.21 [M+H]+ C21H28N3O4S3+
(Δm −1.5 ppm)		 Ybt-A2
[18]
*4 295.0565 Fragment of Ybt-A2 C13H15N2O2S2+
(Δm −1.5 ppm)
*5 535.0340 10.99 [M+H]+ C21H25FeN3O4S3+
(Δm −2.1 ppm)		 Fe(III)-Ybt
[18]
*6 498.1178 8.32 [M+H]+ C21H28N3O5S3+
(Δm −1.5 ppm)		 Derivative
1-A
*7 311.0516 Fragment of
1-A		 C13H15N2O3S2+
(Δm −0.8 ppm)
*8 601.1270 7.11 [M+H]+ C24H33N4O6S4+
(Δm −1.2 ppm)		 Derivative
2-A
*9 414.0606 Fragment of
2-A		 C16H20N3O4S3+
(Δm −1.1 ppm)
*10 307.0201 13.88 [M+H]+ C13H11N2O3S2+
(Δm −1.5 ppm)		 Escherichelin
[29]
*11 365.0986 14.24 [M+H]+ C17H21N2O3S2+
(Δm −0.6 ppm)		 Ulbactin B
[31]
*12 323.0550 7.05 [M+H]+ C11H19N2O3S3+
(Δm −0.7 ppm)		 8
*13 279.0651 Fragment of
8 		C10H19N2OS3+
(Δm −1.1 ppm)
*14 543.0369 9.59 [M+H]+ C21H26CuN3O4S3+
(Δm −1.3 ppm)		 Cu(II)-Ybt
[20]
*15 355.9704 Fragment of Cu(II)-Ybt C13H13CuN2O2S2+
(Δm 1.4 ppm)
*16 565.2345 6.97 [M+H]+ C22H37N4O13+
(Δm −1.3 ppm)		 Aerobactin
[47]

1 The numbers correspond to the markings in the PCA loadings plot (Figure 2) and the volcano plots (Figure 3).