. 2020 Sep 15;68(41):11459–11467. doi: 10.1021/acs.jafc.0c04746

Table 2. High-Resolution Mass Spectrometric Data Obtained by IT-TOF Analysis for Melocactin 1, Mammillarinin 3, and Their Fragmentation Ions as well as for Hydrophobic Acylated Betacyanins 8–12 Extracted from Fruits of Melocactus Species.

no.	fragmentation ions^a	molecular formula	[M + H]⁺ obsd	[M + H]⁺ predicted	error [mDa]	error [ppm]	MS² ions
1	[M + H]⁺	C₃₀H₃₇N₂O₁₈	713.2055	713.2036	1.9	2.66	551; 389
	nl: – Glc-Glc	C₁₈H₁₇N₂O₈	389.0993	389.0979	1.4	3.60	345; 343; 299; 297; 255; 253
3	[M + H]⁺	C₃₃H₃₉N₂O₂₁	799.2061	799.2040	2.1	2.63	713; 593; 551; 389
	nl: – Glc-Mal-Glc	C₁₈H₁₇N₂O₈	389.0996	389.0979	1.7	4.37	343; 299; 297; 255; 253
4	[M + H]⁺	C₃₃H₃₉N₂O₂₁	799.2074	799.2040	3.4	4.25	713; 593; 551; 389
8	[M + H]⁺	C₄₀H₄₅N₂O₂₁	889.2489	889.2509	–2.0	–2.25	727; 713; 551; 389
9	[M + H]⁺	C₄₁H₄₇N₂O₂₂	919.2642	919.2615	2.7	2.94	757; 713; 551; 389
10	[M + H]⁺	C₄₀H₄₅N₂O₂₁	889.2531	889.2509	2.2	2.47	683; 551; 389
11	[M + H]⁺	C₄₀H₄₅N₂O₂₁	889.2478	889.2509	–3.1	–3.49	727; 713; 551; 389
12	[M + H]⁺	C₄₁H₄₇N₂O₂₂	919.2587	919.2615	–2.8	–3.05	757; 713; 551; 389

nl: neutral losses from the protonated molecular ions.