Appendix 1—table 2. Lipids and metabolites upregulated in low or high tachyplesin-nitrobenzoxadiazole (NBD) accumulators compared to untreated bacteria.
Lipid or metabolite name, composition, adduct, retention time (RT), theoretical and experimentally measured mass, formula, variable importance in projection (VIP), and concentration in parts per million (∆ppm) measured via quadrupole time-of-flight liquid chromatography/mass spectrometry.
| Name | Composition | Adduct | RT | Theoretical mass | Experimental mass | Formula | VIP Score | ∆ppm |
|---|---|---|---|---|---|---|---|---|
| Lipids and metabolites upregulated in low tachyplesin-NBD accumulators | ||||||||
| LPE 20:4 | - | [M+H] | 1.49 | 502.2928 | 502.2925 | C25 H44 NO7 P | 1.46 | –0.59 |
| SM 34:1 | - | [M+H] | 3.40 | 703.5749 | 703.5751 | C39 H79 N2 O6 P | 1.30 | 0.28 |
| PE 32:1 | - | [M+H] | 3.20 | 689.4996 | 689.4997 | C37 H72 NO8 P | 1.48 | 0.14 |
| PE 36:5 | - | [M+H] | 3.25 | 738.5069 | 738.5067 | C41 H72 NO8 P | 1.60 | –0.27 |
| PE 38:5 | - | [M+H] | 3.40 | 766.5382 | 766.5380 | C43 H76 NO8 P | 1.56 | –0.26 |
| SM 34:1 | 18:1; 16:0 | [M-H] | 3.8 | 701.5603 | 701.5603 | C39 H79 N2 O6 P | 1.97 | 0.28 |
| LPC 18:1 | - | [M-H] | 1.09 | 520.3408 | 520.3406 | C26 H52 NO7 P | 1.23 | –0.38 |
| Lipids and metabolites upregulated in high tachyplesin-NBD accumulators | ||||||||
| Cer 32:332:3 | 14:2; 18:1 | [M+H] | 3.32 | 506.4568 | 506.456745 | C32 H59 NO3 | 1.37 | –0.78 |
| PC 36:3 | 18:0; 18:3 | [M+H] | 3.74 | 788.5851 | 788.5849 | C44 H82 NO8 P | 1.42 | –0.25 |
| LPC 22:1 | - | [M+H] | 1.19 | 578.418 | 578.4160 | C30 H60 NO7 P | 1.46 | –3.45 |
| SM 40:2 | 16:1; 24:1 | [M+H] | 3.48 | 785.6531 | 785.6560 | C45 H89 N2 O6 P | 1.52 | 3.69 |
| PE 30:0 | 16:0; 14:0 | [M+H] | 3.08 | 664.4912 | 664.4910 | C35 H70 NO8 P | 1.64 | –0.30 |
| PE 31:0 | 16:0; 15:0 | [M+H] | 3.19 | 678.5069 | 678.5067 | C36 H72 NO8 P | 1.71 | –0.29 |
| PE 32:2 | 16:1; 16:1 | [M+H] | 3.21 | 688.4912 | 688.4910 | C37 H70 NO8 P | 1.63 | –0.29 |
| LPC 18:1 | - | [M-H] | 1.09 | 520.3408 | 520.3403 | C26 H52 NO7 P | 1.91 | –0.96 |
| SM 34:1 | 18:1; 16:0 | [M-H] | 3.8 | 701.5603 | 701.5601 | C39 H79 N2 O6 P | 1.97 | –0.28 |
| PC 35:0 | - | [M-H] | 2.49 | 774.6018 | 774.6016 | C43 H86 NO8 P | 1.26 | –0.25 |
| PG 38:7 | - | [M-H] | 1.63 | 791.4868 | 791.4861 | C44 H73 O10 P | 1.63 | –0.88 |
| PS 37:7 | 20:5; 17:2 | [M-H] | 5.69 | 790.4664 | 790.4667 | C43 H70 NO10 P | 1.19 | 0.37 |