Gcms postrun analysis gcmssolution version 4

Measurements were performed on a Shimadzu GCMS-QP2010 Ultra instrument (Shimadzu, Kyoto, JP) using a SH-Rxi-5Sil MS column (30 m x 0.25 mm, 0.25 µm film, Shimadzu, Kyoto, JP) or OPTIMA 5MS Accent column (25 m x 0.20 mm, 0.20 µm film, Macherey-Nagel, Düren, DE) and helium as carrier gas. 1 µl of each sample was injected splitless with an injection temperature of 280 °C. The split/splitless uniliner inlets (3.5 mm, 5.0 × 95 mm for Shimadzu GCs, deactivated wool) from Restek (Bad Homburg, DE) were utilised and regenerated if needed by CS-Chromatography (Langerwehe, DE). The temperature program was adjusted, as shown in Supplementary Table 7. The interface temperature was set to 290 °C. Ionisation was obtained by electron impact with a voltage of 70 V, and the temperature of the ion source was 250 °C. The MS is equipped with dual-stage turbomolecular pumps and a quadrupole enabling a selected ion monitoring acquisition mode (SIM mode). Calibration and quantification were implemented in SIM mode with the corresponding m/z traces, as shown in Supplementary Table 7. The detector voltage of the secondary electron multiplier was adjusted in relation to the tuning results with perfluorotributylamine. The GC–MS parameter was controlled with GCMS Real Time Analysis, and for data evaluation, GCMS Postrun Analysis (GCMSsolution Version 4.45, Shimadzu, Kyoto, JP) was used.

Measurements were performed on a Shimadzu GCMS-QP2020 NX instrument (Shimadzu, Kyoto, JP) with a Lipodex E column (25 m x 0.25 mm, Macherey-Nagel, Düren, DE) and helium as carrier gas. 1 µl of each sample was injected splitless with an OPTIC-4 (Shimadzu, Kyoto, JP) injector utilising a temperature profile in the liner (35 °C, 1 °C/s to 220 °C hold 115 s). The column temperature program was adjusted as shown in Supplementary Table 7. The interface temperature was set to 200 °C. Ionisation was obtained by electron impact with a voltage of 70 V, and the temperature of the ion source was 250 °C. The MS is equipped with dual stage turbomolecular pumps and a quadrupole enabling a selected ion monitoring acquisition mode (SIM mode). Calibration and quantification were implemented in SIM mode with the corresponding m/z traces, as shown in Supplementary Table 7. The detector voltage of the secondary electron multiplier was adjusted in relation to the tuning results with perfluorotributylamine. The GC–MS parameters were controlled with GCMS Real Time Analysis, and for data evaluation GCMS Postrun Analysis (GCMSsolution Version 4.45, Shimadzu, Kyoto, JP) was used.