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

Table 10.

Selected main fragments caused by different NL recorded during MS² experiments for the B isomers of the novel derivatives of Ybt by application of LC-MS/HRMS. All recorded fragmentation spectra are shown in the Supplementary Material. The specific NL [X] of a fragment leading to the ions [M-X+H]⁺ listed on top of the columns are noted in the table.

m/z of [M+H]⁺ Ion (M)	m/z of Main Fragment 365.0986 [M-X+H]⁺ ion C₁₇H₂₁N₂O₃S₂⁺	m/z of Main Fragment 378.0975 [M-X+H]⁺ ion C₁₄H₂₄N₃O₃S₃⁺	m/z of Main Fragment 466.1463 [M-X+H]⁺ ion C₂₁H₂₈N₃O₅S₂⁺
498.1188 (1-B) C₂₁H₂₈N₃O₅S₃⁺	-	120 Da C₇H₄O₂	-
601.1282 (2-B) C₂₄H₃₃N₄O₆S₄⁺	236 Da C₇H₁₂N₂O₃S₂	-	-
615.1433 (3-B) C₂₅H₃₅N₄O₆S₄⁺	250 Da C₈H₁₄N₂O₃S₂	-	-
633.1003 (4-B) C₂₄H₃₃N₄O₆S₅⁺	268 Da C₇H₁₂N₂O₃S₂	-	-
587.1127 (5-B) C₂₃H₃₁N₄O₆S₄⁺	222 Da C₆H₁₀N₂O₃S₂	-	-
530.0911 (6-B) C₂₁H₂₈N₃O₅S₄⁺	-	-	S₂ 64 Da