. 2018 Feb 28;23(3):541. doi: 10.3390/molecules23030541

Table 2.

MSⁿ data and proposed fragmentation pathways of the three reference compounds.

Type	Standard	Selection	Precursor Ion	Molecular Formula	Error (ppm)	MSⁿ	Fragment Ions	Elem. Comp.	Error (ppm)	Pathways
Trisaccharide	Manninotriose	[M + H]+	835.32098	C38H51O17N4	−4.061	MS2	673.26868	C32H41O12N4	−4.261	[M + H-C₆H₁₀O₅]+
							511.21649	C26H31O7N4	−4.373	[M + H-2C₆H₁₀O₅]+
						MS3	493.20493	C26H29O6N4	−6.551	[M + H-2C₆H₁₀O₅-H₂O]+
							373.16367	C22H21O2N4	−5.982	[M + H-2C₆H₁₀O₅-H₂O-C₄H₈O₄]+
							175.08524	C10H11ON2	−7.708	[M + H-2C₆H₁₀O₅-H₂O-C₄H₈O₄-C₁₂H₁₀ON₂]+
Disaccharide	Melibiose	[M + H]+	673.26855	C32H41O12N4	−4.454	MS2	511.21628	C26H31O7N4	−4.784	[M + H-C₆H₁₀O₅]+
						MS3	493.20538	C26H29O6N4	−5.639	[M + H-C₆H₁₀O₅-H₂O]+
							373.16379	C22H21O2N4	−5.661	[M + H-C₆H₁₀O₅-H₂O-C₄H₈O₄]+
							175.08524	C10H11ON2	−7.708	[M + H-C₆H₁₀O₅-H₂O-C₄H₈O₄-C₁₂H₁0ON₂]+
Monosaccharide	Glucose	[M + H]+	511.21628	C26H31O7N4	−4.608	MS2	493.20547	C26H29O6N4	−5.456	[M + H-H₂O]+
							373.16397	C22H21O2N4	−5.179	[M + H-H₂O-C₄H₈O₄]+
							175.08539	C10H11ON2	−6.851	[M + H-H₂O-C₄H₈O₄-C₁₂H₁₀ON₂]+
						MS3	147.09058	C9H11N2	−7.444	[M + H-H₂O-C₄H₈O₄-C₁₂H₁₀ON₂-CO]+
							133.07504	C8H9N2	−7.401	[M + H-H₂O-C₄H₈O₄-C₁₂H₁₀ON₂-C₂H₂O]+