Table 1.
LC-MS/MS Parameters used for the Metabolomics and Lipidomics Analysis.
| Metabolomics Method | Lipidomics Method | |
|---|---|---|
| Column | Acquity UPLC BEH Amide, 2.1 mm × 150 mm, 1.7 µm (Waters Corporation, Milford, MA, USA) | Acquity UPLC BEH C8 column, 1 mm × 100 mm, 1.7 µm (Waters Corporation, Milford, MA, USA) |
| Mobile Phase A | 97% ACN + 3% H2O + 0.1 mM NH4COOH + 0.16% HCOOH | H2O + 0.1 mM NH4COOH + 0.16% HCOOH |
| Mobile Phase B | H2O + 0.1 mM NH4COOH + 0.16% HCOOH | ACN/IPA (5:2, v/v) + 0.1 mM NH4COOH + 0.16% HCOOH |
| Gradient | Gradient elution started at 5% mobile phase B and increased up to 30% over 30 min. Mobile phase B was reset to start conditions over a minute and re-equilibrated for 9 min | Gradient elution started at 50% mobile phase B, rising to 100% B over 40 min; 100% B was held for 10 min and the column was re-equilibrated with 50% B for 8 min |
| Injection volume | 2 µL | 2 µL |
| Flow Rate | 200 µL min−1 | 150 µL min−1 |
| Separation temperature | 50 °C | 40 °C |
| Autosampler temperature | 8°C | 8°C |
| Ion Source Parameters | ||
| Source Voltage | 3.8 kV | 4.5 kV (positive ion mode) 3.8 kV (negative ion mode) |
| Source Temperature | 250 °C | 275 °C (positive ion mode) 325 °C (negative ion mode) |
| Sheath Gas | 40 AU | 25 AU (positive ion mode) 30 AU (negative ion mode) |
| AUX Gas | 9 AU | 9 AU (positive ion mode) 10 AU (negative ion mode) |
| Sweep Gas | 0 AU | 0 AU |
| Capillary Temperature | 300 °C | 300 °C |
| Acquisition of Full-Scan Spectra | m/z 60–1600 |
m/z 400–1200 (positive ion mode) m/z 400–1600 (negative ion mode) |