Method details for BioAccords

BioAccord 1 - LC-MS (+ ion)
Reversed-phase chromatography was performed on an ACQUITY I-Class PLUS UPLC System (Waters, Milford, MA, USA) coupled to an ACQUITY RDa mass spectrometer (Waters, Milford, MA, USA) equipped with an ESI probe, in positive ion mode. An ACE Equivalence 3 C18 column (50 x 2.1 mm, 3 µm; Avantor, Radnor, PA, USA) at 40 ^oC, was used with mobile phase A: water + 0.1 % formic acid, and mobile phase B: acetonitrile + 0.1 % formic acid. The linear gradient used was: 0.0 min, 5.0 % B; 0.5 min, 5.0 % B; 4.0 min 95.0 % B; 4.25 min, 95.0 % B; 4.26 min, 5.0 % B; and 5.0 min, 5.0 % B. The flow rate was 0.400 mL / min and the total analysed time was 5.0 min. Scan parameters were set as follows: analyser mode, full scan; scan range, 50 2000 m/z; scan rate, 1 Hz; cone voltage, 30 V; capillary voltage, 1.5 kV; desolvation temperature, 550 ^oC; and intelligent data capture, on.

BioAccord 1 - LC-MS (- ion)
Reversed-phase chromatography was performed on an ACQUITY I-Class PLUS UPLC System (Waters, Milford, MA, USA) coupled to an ACQUITY RDa mass spectrometer (Waters, Milford, MA, USA) equipped with an ESI probe, in negative ion mode. An ACE Equivalence 3 C18 column (50 x 2.1 mm, 3 µm; Avantor, Radnor, PA, USA) at 40 ^oC, was used with mobile phase A: water + 0.1 % formic acid, and mobile phase B: acetonitrile + 0.1 % formic acid. The linear gradient used was: 0.0 min, 5.0 % B; 0.5 min, 5.0 % B; 4.0 min 95.0 % B; 4.25 min, 95.0 % B; 4.26 min, 5.0 % B; and 5.0 min, 5.0 % B. The flow rate was 0.400 mL / min and the total analysed time was 5.0 min. Scan parameters were set as follows: analyser mode, full scan; scan range, 50 2000 m/z; scan rate, 1 Hz; cone voltage, 40 V; capillary voltage, 0.8 kV; desolvation temperature, 550 ^oC; and intelligent data capture, on.

BioAccord 2 - Loop Injection MS (+ ion)
Flow injection analysis was performed on an ACQUITY I-Class PLUS UPLC System (Waters, Milford, MA, USA) coupled to an ACQUITY RDa mass spectrometer (Waters, Milford, MA, USA) equipped with an ESI probe, in positive ion mode. The flow rate was set to 0.300 mL/min using a 50% methanol_(aq) + 0.1% formic acid eluent. Scan parameters were set as follows: analyser mode, full scan; scan range, 50 2000 m/z; scan rate, 2 Hz; cone voltage, 30 V; capillary voltage, 1.5 kV; desolvation temperature, 550 ^oC; and intelligent data capture, on.

BioAccord 2 - Loop Injection MS (HIGH MASS, + ion)
Flow injection analysis was performed on an ACQUITY I-Class PLUS UPLC System (Waters, Milford, MA, USA) coupled to an ACQUITY RDa mass spectrometer (Waters, Milford, MA, USA) equipped with an ESI probe, in positive ion mode. The flow rate was set to 0.300 mL/min using a 50% methanol_(aq) + 0.1% formic acid eluent. Scan parameters were set as follows: analyser mode, full scan; scan range, 400 7000 m/z; scan rate, 2 Hz; cone voltage, 30 V; capillary voltage, 1.5 kV; desolvation temperature, 550 ^oC; and intelligent data capture, on.

BioAccord 2 - Loop Injection MS (- ion)
Flow injection analysis was performed on an ACQUITY I-Class PLUS UPLC System (Waters, Milford, MA, USA) coupled to an ACQUITY RDa mass spectrometer (Waters, Milford, MA, USA) equipped with an ESI probe, in negative ion mode. The flow rate was set to 0.300 mL/min using a 50% methanol_(aq) + 0.1% formic acid eluent. Scan parameters were set as follows: analyser mode, full scan; scan range, 50 2000 m/z; scan rate, 2 Hz; cone voltage, 40 V; capillary voltage, 0.8 kV; desolvation temperature, 550 ^oC; and intelligent data capture, on.

BioAccord 2 - Loop Injection MS (HIGH MASS, - ion)
Flow injection analysis was performed on an ACQUITY I-Class PLUS UPLC System (Waters, Milford, MA, USA) coupled to an ACQUITY RDa mass spectrometer (Waters, Milford, MA, USA) equipped with an ESI probe, in negative ion mode. The flow rate was set to 0.300 mL/min using a 50% methanol_(aq) + 0.1% formic acid eluent. Scan parameters were set as follows: analyser mode, full scan; scan range, 400 7000 m/z; scan rate, 2 Hz; cone voltage, 40 V; capillary voltage, 0.8 kV; desolvation temperature, 550 ^oC; and intelligent data capture, on.