Analytical methods for Challenge16

Sample: The compound has a neutral nominal mass of 361.

MS analysis
Instrument: Dionex U3000 and Exactive Orbitrap (Thermofisher Scientific)
Resolution: 100,000
Ion source: ESI, positive ion mode
CID conditions: 20 and 40 V for MSposCE20_Challenge16 and MSposCE40_Challenge16, respectively.

MS/MS analysis
Instrument: Acquity UPLC and a Xevo TQ (Waters)
Ion source: ESI, positive ion mode
CID conditions: 20 and 40 V for MSMSposCE20_Challenge16 and MSMSposCE40_Challenge16, respectively.

LC column: L-column 2 ODS
Solvents: methanol containing 2 mM formate (A)/water containing 2 mM formate (B)
Gradient: 0 to 5 min, a linear increase from 10% to 100% B; 5 to 10 min, hold at 100% B; and 10 to 15 min, equilibration at 10% B
Flow rate: 0.2 mL/min
Retention time: 3.7 min