AdductHunter: identifying protein-metal complex adducts in mass spectra

Table 5 Information for all datasets used in this study. The metal complexes cisplatin, oxaliplatin, RAPTA-C, RM-175, Au-1, Au-2, and Au-3 have formulas cis-(\(\hbox {NH}_3\))\(_2\)\(\hbox {PtCl}_2\), Pt(\(\hbox {C}_6\)\(\hbox {H}_{{14}}\) \(\hbox {N}_2\))(\(\hbox {C}_2\)\(\hbox {O}_4\)), Ru(\(\eta ^6\)-\(\hbox {C}_{{10}}\)\(\hbox {H}_{{14}}\))(\(\hbox {PN}_3\)\(\hbox {C}_6\)\(\hbox {H}_{{12}}\))\(\hbox {Cl}_2\), [Ru(\(\eta ^6\)-\(\hbox {C}_{{12}}\)\(\hbox {H}_{{10}}\))(\(\hbox {C}_{{2}}\)\(\hbox {H}_8\)\(\hbox {N}_2\))Cl]\(\hbox {PF}_6\), [Au(\(\hbox {C}_{{19}}\)\(\hbox {H}_{{17}}\)\(\hbox {N}_2\))OH]\(\hbox {PF}_6\), Au(\(\hbox {C}_{{12}}\)\(\hbox {H}_{{11}}\)\(\hbox {N}_2\)\(\hbox {O}_2\))\(\hbox {Cl}_2\), and Au(\(\hbox {C}_{{12}}\)\(\hbox {H}_{{10}}\)N)\(\hbox {Cl}_2\), respectively

Metal complexes	Proteins	Instrument used	MIS	Reference
Cisplatin	CyC	FT-ICR	14	Unpublished data
	HEWL	FT-ICR	4	Unpublished data
	Mb	FT-ICR	19	Unpublished data
	Ub	FT-ICR	20	Unpublished data
	Ub	WA	20	[5]
	Mix	FT-ICR	13	Unpublished data
Oxaliplatin	CyC	FT-ICR	18	Unpublished data
	HEWL	FT-ICR	8	Unpublished data
	Mb	FT-ICR	11	Unpublished data
	Mb-H	FT-ICR	11	Unpublished data
	Ub	FT-ICR	5	Unpublished data
	Mix	FT-ICR	10	Unpublished data
RAPTA-C	CyC	FT-ICR	8	Unpublished data
	HEWL	FT-ICR	4	Unpublished data
	Mb	FT-ICR	19	Unpublished data
	Mb-H	FT-ICR	19	Unpublished data
	Ub	FT-ICR	12	Unpublished data
	Mix	FT-ICR	16	Unpublished data
RM-175	Ub	qTOF	2	[11]
Au-1	CyC, Ub	qTOF	10	[41]
Au-2	CyC, Ub	qTOF	23	[41]
Au-3	CyC, Ub	qTOF	32	[41]

The proteins cytochrome c (CyC), ubiquitin (Ub), hen egg-white lysozyme (HEWL), and myoglobin (Mb) have formulas \(\hbox {C}_{{560}}\)\(\hbox {H}_{{874}}\)\(\hbox {Fe}_1\)\(\hbox {N}_{{148}}\)\(\hbox {O}_{{156}}\)\(\hbox {S}_4\), \(\hbox {C}_{{378}}\)\(\hbox {H}_{{629}}\)\(\hbox {N}_{{105}}\)\(\hbox {O}_{{118}}\)\(\hbox {S}_1\), \(\hbox {C}_{{613}}\)\(\hbox {H}_{{951}}\)\(\hbox {O}_{{185}}\)\(\hbox {N}_{{193}}\)\(\hbox {S}_{{10}}\), and \(\hbox {C}_{{769}}\)\(\hbox {H}_{{1212}}\)\(\hbox {N}_{{210}}\)\(\hbox {O}_{{218}}\)\(\hbox {S}_2\), respectively
The instruments used were Bruker Solarix 7T FT-ICR (FT-ICR), Waters QToF Ultima API (WA) and Bruker maXis qTOF (qTOF) mass spectrometers, with deconvolution resolutions of 100,000, 25,000, and 30,000, respectively
Under the Proteins column, Mix refers to an equimolar mix of all proteins; HEWL, CyC, Ub, and Mb
Mb-H refers to the same dataset directly above, but with a higher sampling rate
MIS refers to manually identified species, that is, the number of ground truth species

ISSN: 1758-2946