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MB Sample ID: SA333546
| Local Sample ID: | QC11 |
| Subject ID: | SU003218 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN005077 | AN005078 | AN005079 | AN005080 | AN005081 |
|---|---|---|---|---|---|
| Analysis type | MS | MS | MS | MS | MS |
| Chromatography type | Reversed phase | Reversed phase | GC | CE | CE |
| Chromatography system | Agilent 1290 Infinity II | Agilent 1290 Infinity II | Agilent 8890 GC System | Agilent 7100 CE | Agilent 7100 CE |
| Column | Agilent InfinityLab Poroshell 120 EC-C18 (100 x 3mm,2.7um) | Agilent InfinityLab Poroshell 120 EC-C18 (100 x 3mm,2.7um) | GC DB5-MS column (40 m length, 0.25 mm inner diameter, and 0.25 µm film of 95% dimethyl/5% diphenylpolysiloxane) | Agilent Technologies fused silica capillary (total length, 100 cm; internal diameter, 50 µm) | Agilent Technologies fused silica capillary (total length, 100 cm; internal diameter, 50 µm) |
| MS Type | ESI | ESI | EI | ESI | ESI |
| MS instrument type | QTOF | QTOF | Single quadrupole | TOF | TOF |
| MS instrument name | Agilent 6545 QTOF | Agilent 6545 QTOF | Agilent 5977B | Agilent 6230 TOF | Agilent 6230 TOF |
| Ion Mode | POSITIVE | NEGATIVE | UNSPECIFIED | POSITIVE | NEGATIVE |
| Units | Area | Corrected areas | Corrected areas | Corrected areas | Corrected areas |
MS:
| MS ID: | MS004815 |
| Analysis ID: | AN005077 |
| Instrument Name: | Agilent 6545 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | The mass spectrometer operated in full scan mode, scanning from m/z 40 - 1700 at a scan rate of 3 spectra/s. During the analysis, a solution containing two reference mass compounds was continuously infused to the system at a flow rate of 1 mL/min to provide mass correction. The reference masses used were m/z 121.0509 (purine detected as [C5H4N4 + H]+) and m/z 922.0098 (HP-0921 detected as [C18H18O6N3P3F24 + H]+) for ESI(+) and m/z 119.0363 (purine detected as [C5H4N4 - H]-) and m/z 1033.9881 (HP-0921 detected as [C18H18O6N3P3F24 + CF3COOH-H]-) for ESI(–). At the end of the analysis, ten iterative-MS/MS runs were performed for both, positive and negative ionization modes using a QC sample. They were operated with a MS and MS/MS scan rates of 3 spectra/s, 3 precursors per cycle, a mass range of m/z 40 - 1700, a narrow (~ 1.3 amu) MS/MS isolation width, and 5000 counts and 0.001 % of MS/MS threshold. The collision energy for the first five iterative-MS/MS runs was set at 20 eV, and the subsequent five runs were performed at 40 eV. To ensure accuracy, reference masses and contaminants detected in blank samples were excluded from the analysis. This prevented thein inclusion in the iterative-MS/MS runs. Data was acquired using MassHunter Workstation Software LC-MS Data Acquisition v B.09.00 (Agilent Technologies, Waldbronn, Germany). |
| Ion Mode: | POSITIVE |
| MS ID: | MS004816 |
| Analysis ID: | AN005078 |
| Instrument Name: | Agilent 6545 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | The mass spectrometer operated in full scan mode, scanning from m/z 40 - 1700 at a scan rate of 3 spectra/s. During the analysis, a solution containing two reference mass compounds was continuously infused to the system at a flow rate of 1 mL/min to provide mass correction. The reference masses used were m/z 121.0509 (purine detected as [C5H4N4 + H]+) and m/z 922.0098 (HP-0921 detected as [C18H18O6N3P3F24 + H]+) for ESI(+) and m/z 119.0363 (purine detected as [C5H4N4 - H]-) and m/z 1033.9881 (HP-0921 detected as [C18H18O6N3P3F24 + CF3COOH-H]-) for ESI(–). At the end of the analysis, ten iterative-MS/MS runs were performed for both, positive and negative ionization modes using a QC sample. They were operated with a MS and MS/MS scan rates of 3 spectra/s, 3 precursors per cycle, a mass range of m/z 40 - 1700, a narrow (~ 1.3 amu) MS/MS isolation width, and 5000 counts and 0.001 % of MS/MS threshold. The collision energy for the first five iterative-MS/MS runs was set at 20 eV, and the subsequent five runs were performed at 40 eV. To ensure accuracy, reference masses and contaminants detected in blank samples were excluded from the analysis. This prevented thein inclusion in the iterative-MS/MS runs. Data was acquired using MassHunter Workstation Software LC-MS Data Acquisition v B.09.00 (Agilent Technologies, Waldbronn, Germany). |
| Ion Mode: | NEGATIVE |
| MS ID: | MS004817 |
| Analysis ID: | AN005079 |
| Instrument Name: | Agilent 5977B |
| Instrument Type: | Single quadrupole |
| MS Type: | EI |
| MS Comments: | For ionization, the EI source was used with the following settings: filament source temperature at 230 °C and electron ionization energy at 70 eV. Mass spectra were collected in a mass range of m/z 50 - 600 at a scan rate of 2 spectra/s. Mass calibration was performed after every injection with internal reference masses m/z 68.9947, 263.9866 and 501.9706. Data acquisition was performed using the Agilent MassHunter Workstation GC-MS Data Acquisition v 10.0 (Agilent Technologies, Waldbronn, Germany). |
| Ion Mode: | UNSPECIFIED |
| MS ID: | MS004818 |
| Analysis ID: | AN005080 |
| Instrument Name: | Agilent 6230 TOF |
| Instrument Type: | TOF |
| MS Type: | ESI |
| MS Comments: | The mass spectra data were acquired in positive polarity mode with a full scan range of m/z 70 - 1000 at a rate of 1.36 spectra/s. The following MS parameters were employed: fragmentor set to 125 V, skimmer to 65 V, OCT RF Vpp to 750 V, drying gas temperature to 200 °C ESI(+), flow rate to 10 L/min, nebulizer to 10 psi, and capillary voltage to 3500 V ESI(+). The Agilent MassHunter Workstation v B.09.00 (Agilent Technologies, Waldbronn, Germany) was used for CE-MS data acquisition. |
| Ion Mode: | POSITIVE |
| MS ID: | MS004819 |
| Analysis ID: | AN005081 |
| Instrument Name: | Agilent 6230 TOF |
| Instrument Type: | TOF |
| MS Type: | ESI |
| MS Comments: | The mass spectra data were acquired in negative polarity mode with a full scan range m/z 60 - 1000 at a rate of 1 spectra/s. The following MS parameters were employed: fragmentor set to 125 V, skimmer to 65 V, OCT RF Vpp to 750 V, drying gas temperature to 275 °C ESI(–), flow rate to 10 L/min, nebulizer to 10 psi, and capillary voltage to 2000 V ESI(-). The Agilent MassHunter Workstation v B.09.00 (Agilent Technologies, Waldbronn, Germany) was used for CE-MS data acquisition. |
| Ion Mode: | NEGATIVE |
