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MB Sample ID: SA162649
| Local Sample ID: | POL_19 |
| Subject ID: | SU001810 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
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Combined analysis:
| Analysis ID | AN002821 | AN002822 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | Reversed phase | Reversed phase |
| Chromatography system | Agilent 1200 | Agilent 1200 |
| Column | Discovery HS C18 (150 x 2.1mm,3.0um) | Discovery HS C18 (150 x 2.1mm,3.0um) |
| MS Type | ESI | ESI |
| MS instrument type | QTOF | QTOF |
| MS instrument name | Agilent 6520 QTOF | Agilent 6520 QTOF |
| Ion Mode | NEGATIVE | POSITIVE |
| Units | peak area | peak area |
MS:
| MS ID: | MS002615 |
| Analysis ID: | AN002821 |
| Instrument Name: | Agilent 6520 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | The capillary voltage was set at 4,000 V. The drying gas flow rate was 10.5 L/min at 330 ℃ and gas nebulizer at 52 psi; fragmentor voltage was 175 V; skimmer and octopole radio frequency voltage (OCT RF Vpp) were set to 65 and 750 V. Data were collected in the centroid mode at a scan rate of 1.2 spectra per second. Mass spectrometry detection was performed in full scan from 100 to 1200 m/z. The reference m/z ions were TFA NH4 (119.0363) and HP-0921 (966.0007). These masses were continuously infused into the system to allow constant mass correction. Samples were analysed in separate runs. Acquired data were cleaned of background noises and unrelated ions using MassHunter Profinder (B.06.00, Agilent Technologies) software. “Molecular feature extraction” and “Find by ion” algorithms were applied to reduce the size and complexity of data, and to improve the reliability in finding the features. 698 chemical signals were obtained. Then, data was filtered, and only those features detected in >50% in QCs and with a Relative Standard Deviation (RSD) <30% in Qcs were kept, resulting in 429 signals. |
| Ion Mode: | NEGATIVE |
| MS ID: | MS002616 |
| Analysis ID: | AN002822 |
| Instrument Name: | Agilent 6520 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | The capillary voltage was set at 3,500 V. The drying gas flow rate was 10.5 L/min at 330 ℃ and gas nebulizer at 52 psi; fragmentor voltage was 175 V; skimmer and octopole radio frequency voltage (OCT RF Vpp) were set to 65 and 750 V. Data were collected in the centroid mode at a scan rate of 1.2 spectra per second. Mass spectrometry detection was performed in full scan from 100 to 1200 m/z. The reference m/z ions were purine (121.0508) and HP-0921 (922.0097). These masses were continuously infused into the system to allow constant mass correction. Samples were analysed in separate runs. Acquired data were cleaned of background noises and unrelated ions using MassHunter Profinder (B.06.00, Agilent Technologies) software. “Molecular feature extraction” and “Find by ion” algorithms were applied to reduce the size and complexity of data, and to improve the reliability in finding the features. 1654 chemical signals were obtained. Then, data was filtered, and only those features detected in >50% in QCs and with a Relative Standard Deviation (RSD) <30% in Qcs were kept, resulting in 535 signals. |
| Ion Mode: | POSITIVE |
