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MB Sample ID: SA325868
| Local Sample ID: | C1520 |
| Subject ID: | SU003106 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN004913 | AN004914 | AN004915 | AN004916 | AN004917 |
|---|---|---|---|---|---|
| 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) | Agilent DB5-MS (30m x 0.25mm, 0.25um) | Agilent Technologies fused silica capillary (total length, 100 cm; internal diameter, 50 µm) | Agilent Technologies fused polyvinyl alcohol capillary PVA (total length, 97.6 cm; internal diameter, 50 µm) |
| MS Type | ESI | ESI | EI | ESI | EI |
| MS instrument type | QTOF | QTOF | Single quadrupole | TOF | TOF |
| MS instrument name | Agilent 6545 QTOF | Agilent 6545 QTOF | Agilent 5977B | Agilent 6230 TOF | Agilent 6224 TOF |
| Ion Mode | POSITIVE | NEGATIVE | POSITIVE | POSITIVE | NEGATIVE |
| Units | Corrected areas | Corrected areas | Corrected areas | Corrected areas | Corrected areas |
MS:
| MS ID: | MS004656 |
| Analysis ID: | AN004913 |
| Instrument Name: | Agilent 6545 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | The Agilent 6545 QTOF mass spectrometer equipped with a dual AJS ESI ion source was set with the following parameters: 150 V fragmentor, 65 V skimmer, 3500 V capillary voltage, 750 V octopole radio frequency voltage, 10 L/min nebulizer gas flow, 200 °C gas temperature, 50 psi nebulizer gas pressure, 12 L/min sheath gas flow, and 300 °C sheath gas temperature. Data were collected in positive ESI mode, operated in full scan mode from 40 to 1200 m/z with a scan rate of 3 spectra/s. We use two reference mass compounds throughout the whole analysis: purine (C5H4N4) at m/z 121.0509; and HP-0921 (C18H18O6N3P3F24) at m/z 922.0098. These masses were continuously infused into the system through an Agilent 1260 Iso Pump at a 1 mL/min (split ratio 1:100) to provide a constant mass correction. Data was acquired using Agilent MassHunter Workstation Software LC/MS Data Acquisition for 6200 series TOF/6500 series Q-TOF B 9.0.9044.0 (Agilent Technologies). The raw data were processed using Agilent Technologies MassHunter Profinder B.10.0.2.162 (Santa Clara, United States) to clean the background noise and unrelated ions. |
| Ion Mode: | POSITIVE |
| MS ID: | MS004657 |
| Analysis ID: | AN004914 |
| Instrument Name: | Agilent 6545 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | The Agilent 6545 QTOF mass spectrometer equipped with a dual AJS ESI ion source was set with the following parameters: 150 V fragmentor, 65 V skimmer, 3500 V capillary voltage, 750 V octopole radio frequency voltage, 10 L/min nebulizer gas flow, 200 °C gas temperature, 50 psi nebulizer gas pressure, 12 L/min sheath gas flow, and 300 °C sheath gas temperature. Data were collected in negative ESI mode, operated in full scan mode from 40 to 1200 m/z with a scan rate of 3 spectra/s. We use two reference mass compounds throughout the whole analysis: purine (C5H4N4) at m/z 119.0363 and HP-0921 (C18H18O6N3P3F24) at m/z 980.0163 (HP-0921 + acetate). These masses were continuously infused into the system through an Agilent 1260 Iso Pump at a 1 mL/min (split ratio 1:100) to provide a constant mass correction. Data was acquired using Agilent MassHunter Workstation Software LC/MS Data Acquisition for 6200 series TOF/6500 series Q-TOF B 9.0.9044.0 (Agilent Technologies). |
| Ion Mode: | NEGATIVE |
| MS ID: | MS004658 |
| Analysis ID: | AN004915 |
| Instrument Name: | Agilent 5977B |
| Instrument Type: | Single quadrupole |
| MS Type: | EI |
| MS Comments: | The operating parameters of electronic impact ionization were established as follows: filament source temperature at 230 ° C and electronic ionization energy at 70 eV. Mass spectra were collected in a mass range of 50 to 600 m/z at a scan rate of 2 spectra per second. Data was acquired using Agilent MassHunter Workstation GC/MS Data Acquisition B 10.0.384.1 software (Agilent Technologies). |
| Ion Mode: | POSITIVE |
| MS ID: | MS004659 |
| Analysis ID: | AN004916 |
| Instrument Name: | Agilent 6230 TOF |
| Instrument Type: | TOF |
| MS Type: | ESI |
| MS Comments: | Mass spectrometry was operated in positive polarity, with a mass range 70–1000 m/z at a rate of 1.36 spectrum /s. Other parameters for the MS were: fragmentor at 125 V, skimmer at 65 V, OctopoleRFPeak at 750 V, drying gas temperature at 200 °C, flow at 10 L/min, nebulizer at 0 psig and capillary voltage at 3500 V. The sheath liquid used consisted of methanol: water (1:1, v/v) and two reference masses (20 μL of purine: 121.0509 and 20 μL of HP-0922: 922.0098) at a flow rate of 0.6 mL/min (1:100 of split ratio). The MS data in positive ionization were acquired using the Agilent MassHunter Workstation Software LC/MS Data Acquisition for 6200 series TOF/6500 series Q-TOF B 9.0.9044.0 (Agilent Technologies), and the raw data were inspected with the MassHunter Qualitative software (version B.08.00, Agilent Technologies) before data processing. |
| Ion Mode: | POSITIVE |
| MS ID: | MS004660 |
| Analysis ID: | AN004917 |
| Instrument Name: | Agilent 6224 TOF |
| Instrument Type: | TOF |
| MS Type: | EI |
| MS Comments: | . Mass spectrometry was operated in negative polarity, with a mass range 60–1000 m/z at a rate of 1.0 spectrum /s. Other parameters for the MS were: fragmentor at 125 V, skimmer at 65 V, OctopoleRFPeak at 750 V, drying gas temperature at 275 °C, flow at 10 L/min, nebulizer at 0 psig and capillary voltage at 2000 V. The sheath liquid used consisted of methanol: water (1:1, v/v) and two reference masses (20 μL of purine: 121.0509 and 20 μL of HP-0922: 922.0098) at a flow rate of 0.6 mL/min (1:100 of split ratio). The MS data in negative ionization were acquired using the Agilent MassHunter Workstation Software LC/MS Data Acquisition for 6200 series TOF/6500 series Q-TOF B 6.01.6172 SP1 (Agilent Technologies), and the raw data were inspected with the MassHunter Qualitative software (version B.08.00, Agilent Technologies) before data processing. |
| Ion Mode: | NEGATIVE |
