An efficient algorithmic approach for mass spectrometry-based disulfide connectivity determination using multi-ion analysis

Table 2 Running APROX-DMS on the ST8SiaIV C¹⁴²-C²⁹²bond

Property	Value
CCP	{716, 728, 749, 863, 864, 891, 976, 1096, 1105, 1161, 1204, 1274, 1359, 1367, 1418, 1480, 1593, 1733, 1754, 1846, 1863, 1864, 1976, 2179, 2292, 2351, 2617, 2737, 2822}
PMS _val	{2050.5} (Precursor ion mass)
ε	0.02530
T _IM	1.0
DMS	{728, 749, 863, 891, 976, 1105, 1161, 1204, 1274, 1367, 1418, 1480, 1593, 1639, 1702, 1754, 1846, 1908, 1994, 2050} – (value in bold is a valid IM)
TrimSet	{716, 864, 1096, 1359, 1476, 1733, 1863, 1864, 1865, 1867, 1976, 2022}
IM	{2050.0} (KTCAVVGNSGIL – CDEIHLY) – SS-bond: C¹⁴²-C²⁹²

CCP: the mass values of all cysteine-containing peptides. PMS_val: a disulfide-bonded precursor ion mass. TrimSet: all the disulfide-bonded structures trimmed from the set of feasible combinations of cysteine-containing peptides. For this example, 37.5% of the structures were trimmed and the correct IM was found.

ISSN: 1471-2105