Table 5.
Selected NLs recorded during MS3 experiments of Ybt and its novel derivatives by application of LC-HRMS. All recorded fragmentation spectra are shown in the Supplementary Material. The resulting fragments [M-187-X+H]+ caused by the specific NL [X] listed on top of the columns are noted in the table. The most intense ion was used for MS4 experiments.
|
m/z of [M-187+H]+
(M) |
Neutral Loss | ||||
|---|---|---|---|---|---|
| 18 Da H2O |
34 Da H2S |
88 Da C3H4OS |
105 Da C3H7NOS |
122 Da C3H6OS2 |
|
| 295.0570 (Ybt-A1/Ybt-A2) |
277.0464 C13H13N2OS2+ | 261.0694 C13H13N2O2S+ | 207.0586 C10H11N2OS+ | 190.0320 C10H8NOS+ | 173.0709 C10H9N2O+ |
| 311.0520 (1-A) |
293.0413 C13H13N2O2S2+ | MS4,2 | 223.0533 C10H11N2O2S+ (MS4) | - | - |
| 414.0610 1 (2-A) |
- | - | 326.06293 C13H16N3O3S2+
(+ MS4,2) |
- | - |
| 428.0763 (3-A) |
- | MS4,2 | MS4,2 | - | MS4,2 |
| 446.0329 (4-A) |
- | - | 358.0348 C13H16N3O3S3+ (+ MS4,2) |
- | - |
| 343.0241 (6-A) |
325.0135 C13H13N2O2S3+ | - | - | - | - |
| 321.0726 (7-A1–3) |
- | - | - | - | - |
1 Is also equivalent to the main fragment of (5-A) for the [M-173+H]+ ion; 2 detectable in MS4 experiments; 3 low intensity in the fragmentation spectra (Figure S14 in the Supplementary Material).