Table S3 Operational characteristics of the heated electrospray ionization High resolution Orbitrap Mass – Spectrometer (H-ESI-HRMS/MS). Tune File Values Negative polarity Scan Event Details 1: FTMS - c norm Source Type HESI Source Voltage (kV) 3.00 50.0-300.0 res=30000 Capillary Temp (C) 300.00 Source Current (A) 100.00 Activation Type CID APCI Vaporizer Capillary Voltage 200.00 -9.50 Min. Signal Required 5.0 Temp (C) (V) Sheath Gas Flow 50.00 Tube Lens (V) -35.00 Isolation Width 2.00 Multipole RF Normalized Coll. Aux Gas Flow 5.00 770.00 20.0 Amplifier (Vp-p) Energy Ion Trap Zoom Multipole 00 Offset 1000.00 4.00 Default Charge State 1 AGC Target (V) Ion Trap Full AGC Lens 0 Voltage (V) 4.20 Activation Q 0.500 Target Ion Trap SIM AGC Multipole 0 Offset 5000.00 4.50 Activation Time 30.000 Target (V) Ion Trap MSn AGC 5000.00 Lens 1 Voltage (V) 15.00 Target FTMS Full AGC Gate Lens Offset 200000.00 35.00 Target (V) FTMS SIM AGC Multipole 1 Offset 10000.00 8.00 Target (V) FTMS MSn AGC 100000.00 Lens (V) 5.25 Target
Table S3 – Operational characteristics of the heated electrospray ionization High resolution Orbitrap Mass Spectrometer (H-ESI-HRMS/MS). Tune File Values Negative polarity Scan Event Details Source Type HESI Source Voltage (kV) 3.00 1: FTMS - c norm res=30000 50.0-300.0 Capillary Temp (C) 300.00 Source Current (A) 100.00 Activation Type CID APCI Vaporizer Temp (C) 200.00 Capillary Voltage (V) -9.50 Min. Signal Required 5.0 Sheath Gas Flow 50.00 Tube Lens (V) -35.00 Isolation Width 2.00 Aux Gas Flow 5.00 Multipole RF Amplifier (Vp-p) 770.00 Normalized Coll. Energy 20.0 Ion Trap Zoom AGC Target 1000.00 Multipole 00 Offset (V) 4.00 Default Charge State 1 Ion Trap Full AGC Target Lens 0 Voltage (V) 4.20 Activation Q 0.500 Ion Trap SIM AGC Target 5000.00 Multipole 0 Offset (V) 4.50 Activation Time 30.000 Ion Trap MSn AGC Target 5000.00 Lens 1 Voltage (V) 15.00 FTMS Full AGC Target 200000.00 Gate Lens Offset (V) 35.00 FTMS SIM AGC Target 10000.00 Multipole 1 Offset (V) 8.00 FTMS MSn AGC Target 100000.00 Lens (V) 5.25
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