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MB Sample ID: SA214536
| Local Sample ID: | Patient_Negative_OP_29 |
| Subject ID: | SU002330 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003663 | AN003664 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | HILIC | HILIC |
| Chromatography system | Thermo Dionex Ultimate 3000 | Thermo Dionex Ultimate 3000 |
| Column | Ascentis Express HILIC HPLC (150 x 2.1mm,2.7um) | Ascentis Express HILIC HPLC (150 x 2.1mm,2.7um) |
| MS Type | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive HF hybrid Orbitrap | Thermo Q Exactive HF hybrid Orbitrap |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | intensity | intensity |
MS:
| MS ID: | MS003414 |
| Analysis ID: | AN003663 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Samples were analyzed using a Q Exactive HF (QE-HF) (Thermo Scientific, Waltham, MA) equipped with a heated electro-spray ionization (HESI) source operated in both positive and negative ion mode. To build up metabolite spectral library for targeted analysis, we ran the pooled QC samples in full scan/ddMS2 mode (untargeted metabolomics). The Full Scan settings were as follows: AGC target, 1e6; Maximum IT, 200 ms; scan range, 60 to 900 m/z. Top 20 MS/MS spectral (dd-MS2) @ 15000 were generated with AGC target = 2e5, Maximum IT=25 ms, and (N)CE/stepped nce = 20, 30, 40v. Metabolites detection and identification were performed using Compound Discovery 2.1 (Thermo Scientific, Waltham, MA) by searching against online database (mzCloud) and in-house database built on Sigma metabolomics library (LSMLS, Sigma-Aldrich) (mzValut). Well annotated metabolites (MS spectral match and retention time match) were used to generate an inclusion list (Supplementary Table 3) for targeted PRM analysis. Final data acquisition was performed in Full scan + PRM modes. The PRM settings were as follows: resolution = 15000, AGC target = 2e5, Maximum IT=25 ms, loop count = 20, isolation window = 2.0, (N)CE was optimized for each metabolite. |
| Ion Mode: | POSITIVE |
| Capillary Temperature: | 325 |
| Spray Voltage: | 3500 |
| MS ID: | MS003415 |
| Analysis ID: | AN003664 |
| Instrument Name: | Thermo Q Exactive HF hybrid Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Samples were analyzed using a Q Exactive HF (QE-HF) (Thermo Scientific, Waltham, MA) equipped with a heated electro-spray ionization (HESI) source operated in both positive and negative ion mode. To build up metabolite spectral library for targeted analysis, we ran the pooled QC samples in full scan/ddMS2 mode (untargeted metabolomics). The Full Scan settings were as follows: AGC target, 1e6; Maximum IT, 200 ms; scan range, 60 to 900 m/z. Top 20 MS/MS spectral (dd-MS2) @ 15000 were generated with AGC target = 2e5, Maximum IT=25 ms, and (N)CE/stepped nce = 20, 30, 40v. Metabolites detection and identification were performed using Compound Discovery 2.1 (Thermo Scientific, Waltham, MA) by searching against online database (mzCloud) and in-house database built on Sigma metabolomics library (LSMLS, Sigma-Aldrich) (mzValut). Well annotated metabolites (MS spectral match and retention time match) were used to generate an inclusion list (Supplementary Table 3) for targeted PRM analysis. Final data acquisition was performed in Full scan + PRM modes. The PRM settings were as follows: resolution = 15000, AGC target = 2e5, Maximum IT=25 ms, loop count = 20, isolation window = 2.0, (N)CE was optimized for each metabolite. |
| Ion Mode: | NEGATIVE |
| Capillary Temperature: | 325 |
| Spray Voltage: | 3000 |
