AdductHunter: identifying protein-metal complex adducts in mass spectra

Table 2 Species description and constraints input table for a sample containing the protein ubiquitin (Ub) and cisplatin

Species	Formula	Min	Max	Type	M	Charge
Ubiquitin	C378H629N105O118S1	1	1	Protein		0
Platinum	Pt	0	3	Metal		2
Ammonia	NH3	0	6	Other	2	0
Water	H2O	0	3	Other	2	0
Chlorine	Cl	0	6	Other	2	− 1

Min, Max indicate the minimal and maximal values for each component in any identified peak
M refers to the maximum number of the corresponding coordinating species per metal
An empty value means there is no limit, which is expected here as these adducts do not coordinate to the metal centre
The charge needs to be provided as positive or negative integers

ISSN: 1758-2946