Table 1. Summary of annotated acylsugars detected in S. melongena leaf surface extracts.
PH = pentose-hexose; AI = arabinose-inositol, I = inositol. RT = retention time; m/zacc = theoretical monoisotopic formate adduct mass; m/zex = experimental formate adduct mass; Δm (ppm) = mass measurement error in parts per million. Compound numbers are listed for NMR characterized compounds (Figure 1). Percent total peak area calculated by dividing acylsugar peak area by total acylsugar peak area. Acylsugars composing ≥1% of total acylsugar peak area are in bold. Acylsugar abundance was reported by Progenesis QI and averaged over 15 samples. The annotation method is described in the Methods. Acylsugars are sorted by number of sugar moieties and then by elution order.
| Name | Compound # | Annotation confidence level | RT (min) | Neutral molecule chemical formula | m/z acc | m/zex | Δm (ppm) | Average acylsugar abundance (%) |
|---|---|---|---|---|---|---|---|---|
| Acyldisaccharides | ||||||||
| PH2:12(4,8) | medium | 1.98 | C23H40O12 | 553.2496 | 553.2496 | 0.0 | 0.203 | |
| PH4:14(2,4,4,4) | medium | 2.19 | C25H40O14 | 609.2395 | 609.2445 | 8.2 | 0.0246 | |
| PH3:14(2,4,8) | medium | 2.23 | C25H42O13 | 595.2602 | 595.2621 | 3.2 | 0.0453 | |
| PH4:16(2,2,4,8) | medium | 2.54 | C27H44O14 | 637.2708 | 637.2720 | 1.9 | 0.0851 | |
| PH3:16(4,4,8) | medium | 2.61 | C27H46O13 | 623.2915 | 623.2916 | 0.2 | 17.1 | |
| AI3:16(4,4,8) | 1 | high | 2.66 | C27H46O13 | ||||
| PH4:17(2,2,4,9) | medium | 2.93 | C28H46O14 | 651.2864 | 651.2924 | 9.2 | 0.114 | |
| PH3:17(4,5,8) | medium | 2.96 | C28H48O13 | 637.3071 | 637.3083 | 1.9 | 0.324 | |
| PH4:18(2,4,4,8) | medium | 3.11 | C29H48O14 | 665.3021 | 665.3033 | 1.8 | 0.901 | |
| AI4:18(2,4,4,8) | 2 | high | 3.27 | C29H48O14 | 665.3021 | 665.3026 | 0.7 | 42.5 |
| PH3:18(4,4,10) | medium | 3.61 | C29H50O13 | 651.3228 | 651.3205 | −3.5 | 1.12 | |
| PH3:18(4,4,10) | medium | 3.74 | C29H50O13 | 651.3228 | 651.3245 | 2.5 | 0.964 | |
| PH4:19(2,4,5,8) | medium | 3.76 | C30H50O14 | 679.3177 | 679.3146 | −4.6 | 0.329 | |
| PH4:19(2,4,5,8) | medium | 3.83 | C30H50O14 | |||||
| PH4:20(4,4,4,8) | medium | 4.22 | C31H52O14 | 693.3334 | 693.3350 | 2.3 | 0.0428 | |
| PH4:20(2,4,4,10) | medium | 4.57 | C31H52O14 | 693.3334 | 693.3351 | 2.5 | 0.0447 | |
| PH4:20(2,4,4,10) | medium | 4.68 | C31H52O14 | 693.3334 | 693.3349 | 2.1 | 0.127 | |
| PH4:20(2,4,4,10) | medium | 4.85 | C31H52O14 | 693.3334 | 693.3379 | 6.6 | 0.00422 | |
| PH3:20(4,4,12) | medium | 5.05 | C31H54O13 | 679.3541 | 679.3554 | 1.9 | 0.0389 | |
| PH3:20(4,4,12) | medium | 5.23 | C31H54O13 | 679.3541 | 679.3552 | 1.6 | 0.130 | |
| PH3:22(4,4,14) | medium | 7.54 | C33H58O13 | 707.3854 | 707.3879 | 3.5 | 0.0356 | |
| PH3:22(4,4,14) | medium | 7.85 | C33H58O13 | 707.3854 | 707.3892 | 5.3 | 0.0107 | |
|
| ||||||||
| Acylhexoses | ||||||||
| I3:16(4,4,8) | medium | 3.27 | C22H38O9 | 491.2492 | 491.2492 | −0.1 | 3.99 | |
| I3:20(4,4,12-OH) | medium | 4.16 | C26H46O10 | 563.3068 | 563.3071 | 0.5 | 0.0808 | |
| I3:20(4,4,12-OH) | medium | 4.32 | C26H46O10 | 563.3068 | 563.3068 | 0.0 | 0.500 | |
| I4:18(2,4,4,8) | medium | 4.22 | C24H40O10 | 533.2598 | 533.2604 | 1.1 | 0.0248 | |
| I3:18(4,4,10) | 3 | high | 4.70 | C24H42O9 | 519.2805 | 519.2802 | −0.5 | 10.6 |
| I3:18(4,4,10) | medium | 4.88 | C24H42O9 | 519.2805 | 519.2794 | −2.1 | 0.693 | |
| I3:20(2,4,14-OH) | medium | 4.68 | C26H46O10 | 563.3068 | 563.3082 | 2.5 | 0.0588 | |
| I3:20(2,4,14-OH) | medium | 4.90 | C26H46O10 | 563.3068 | 563.3077 | 1.6 | 0.298 | |
| I3:22(4,4,14-OH) | 7 | high | 6.06 | C28H50O10 | 591.3381 | 591.3385 | 0.7 | 4.96 |
| I3:22(4,4,14-OH) | 8 | high | 6.34 | C28H50O10 | 591.3381 | 591.3380 | −0.1 | 10.6 |
| I3:20(4,4,12) | 4 | high | 6.81 | C26H46O9 | 547.3118 | 547.3119 | 0.1 | 2.24 |
| I3:20(4,4,12) | medium | 7.09 | C26H46O9 | 547.3118 | 547.3127 | 1.7 | 0.105 | |
| I3:24(4,4,16-OH) | medium | 8.51 | C30H54O10 | 619.3694 | 619.3707 | 2.0 | 0.0473 | |
| I3:24(4,4,16-OH) | medium | 8.85 | C30H54O10 | 619.3694 | 619.3683 | −1.8 | 0.0355 | |
| I3:22(4,4,14) | 5 | high | 9.34 | C28H50O9 | 575.3431 | 575.3435 | 0.7 | 0.986 |
| I3:22(4,4,14) | 6 | high | 9.68 | C28H50O9 | 575.3431 | 575.3433 | 0.3 | 0.722 |