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MB Sample ID: SA177925
| Local Sample ID: | MAC2 |
| Subject ID: | SU002000 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003123 | AN003124 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | HILIC | Reversed phase |
| Chromatography system | Thermo Dionex Ultimate 3000 RS | Thermo Dionex Ultimate 3000 RS |
| Column | Phenomenex Luna NH2 (150 x 2.1mm,3um) | Waters Acquity BEH C18 (150 x 2mm,1.7um) |
| MS Type | ESI | ESI |
| MS instrument type | Orbitrap | Orbitrap |
| MS instrument name | Thermo Q Exactive Orbitrap | Thermo Q Exactive Orbitrap |
| Ion Mode | UNSPECIFIED | POSITIVE |
| Units | counts | counts |
MS:
| MS ID: | MS002904 |
| Analysis ID: | AN003123 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Mass spectrometric analysis was performed using data dependent acquisition. Full scan spectra were acquired at a scan range of 61 to 915 m/z at a resolution of 70,000 with an automatic gain control (AGC) of 1e6 ions and maximum injection time of 200 ms. Top 7 data dependent acquisition was employed with priority placed on a custom inclusion list built for known metabolite features. The custom inclusion list was derived from the analysis of neat standards part of the Mass Spectrometry Metabolite Library (IROA Technologies). Precursor ions were isolated with a quadrupole mass window of 2.0 m/z and collision induced dissociation fragmentation performed with stepped collision energy of 20, 30, and 45 V. MS/MS spectra were acquired at a resolution of 17,500 with an AGC target of 3e3 ions and a maximum injection time of 200 ms. Raw data was aligned, integrated, and grouped using Thermo Compound Discoverer v3.1.0.305. Deuterated L-Tryptophan, L-Phenylalanine, and Caffeine internal standards added to sample reconstitution solvents were used for data normalization. Peak annotation was based on the same database used to build the custom inclusion list for known metabolite features, and included retention time, m/z, and MS/MS data for > 500 primary metabolites. Peaks not annotated using the custom database were searched against m/z Cloud as an alternative approach to peak annotation. Statistical and pathway enrichment analysis, as well as data representation was performed using MetaboAnalyst 5.0 (Xia and Wishart 2010, Pang, Chong et al. 2021). |
| Ion Mode: | UNSPECIFIED |
| MS ID: | MS002905 |
| Analysis ID: | AN003124 |
| Instrument Name: | Thermo Q Exactive Orbitrap |
| Instrument Type: | Orbitrap |
| MS Type: | ESI |
| MS Comments: | Mass spectrometric analysis was performed using data dependent acquisition. Full scan spectra were acquired at a scan range of 61 to 915 m/z at a resolution of 70,000 with an automatic gain control (AGC) of 1e6 ions and maximum injection time of 200 ms. Top 7 data dependent acquisition was employed with priority placed on a custom inclusion list built for known metabolite features. The custom inclusion list was derived from the analysis of neat standards part of the Mass Spectrometry Metabolite Library (IROA Technologies). Precursor ions were isolated with a quadrupole mass window of 2.0 m/z and collision induced dissociation fragmentation performed with stepped collision energy of 20, 30, and 45 V. MS/MS spectra were acquired at a resolution of 17,500 with an AGC target of 3e3 ions and a maximum injection time of 200 ms. Raw data was aligned, integrated, and grouped using Thermo Compound Discoverer v3.1.0.305. Deuterated L-Tryptophan, L-Phenylalanine, and Caffeine internal standards added to sample reconstitution solvents were used for data normalization. Peak annotation was based on the same database used to build the custom inclusion list for known metabolite features, and included retention time, m/z, and MS/MS data for > 500 primary metabolites. Peaks not annotated using the custom database were searched against m/z Cloud as an alternative approach to peak annotation. Statistical and pathway enrichment analysis, as well as data representation was performed using MetaboAnalyst 5.0 (Xia and Wishart 2010, Pang, Chong et al. 2021). |
| Ion Mode: | POSITIVE |
