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MB Sample ID: SA095122
| Local Sample ID: | Matrix13 |
| Subject ID: | SU001391 |
| Subject Type: | Human |
| Subject Species: | Homo sapiens |
| Taxonomy ID: | 9606 |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN002192 | AN002193 |
|---|---|---|
| Analysis type | MS | MS |
| Chromatography type | HILIC | Reversed phase |
| Chromatography system | Agilent 1290 Infinity II | Agilent 1290 Infinity II |
| Column | SeQuant ZIC-HILIC (100 x 2.1mm,3.5um,100 Å) | Agilent Zorbax Eclipse Plus C18, RRHD (50 × 2.1 mm,1.8 um) |
| MS Type | ESI | ESI |
| MS instrument type | QTOF | QTOF |
| MS instrument name | Agilent 6550 QTOF | Agilent 6550 QTOF |
| Ion Mode | POSITIVE | NEGATIVE |
| Units | Peak Intensity | Peak Intensity |
MS:
| MS ID: | MS002039 |
| Analysis ID: | AN002192 |
| Instrument Name: | Agilent 6550 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Analysis was performed for all batches (6) in each mode. Database dependent targeted identification: Metabolites were identified based upon in-house database matching considering retention time, accurate mass, and MSMS matching (when available) matching with pure standards analyzed under the same conditions. Untargeted metabolomics analysis: Parameters for peak picking grouping, and alignment with ‘XCMS’ included centwave feature detection, orbiwarp retention time correction, minimum fraction of samples in one group to be a valid group = 0.25, isotopic ppm error = 10. Width of overlapping m/z slices (mzwid) = 0.003 or 0.015, and retention time window (bw) = 12.4 s and 22 s for ZHP and RPN, respectively. Minimum and maximum peak width were 5 and 20 s for reverse phase and 10 and 60 s for HILIC. The resulting peak table of retention times, m/z values, and peak areas was exported for data processing. Annotation of the untargeted data was facilitated by xMSannotator using the annotation scheme of Schymanski et al. (Environmental Science & Technology, 2014). Level 1 and 2 annotations were those that were confirmed with database dependent annotation. Lower confidence annotations (level 4) are those from the HMDB and T3DB online databases that were highly ranking by xMSannotator. Level 5 annotations were named by “mz_rt”. Metadata for the analysis including the batch and run order of each injection are provided. We also included the Specific gravity measurements and dilution factor performed for each sample prior to data acquisition. |
| Ion Mode: | POSITIVE |
| Capillary Temperature: | 250C |
| Capillary Voltage: | 3000 |
| MS ID: | MS002040 |
| Analysis ID: | AN002193 |
| Instrument Name: | Agilent 6550 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | Analysis was performed for all batches (6) in each mode. Database dependent targeted identification: Metabolites were identified based upon in-house database matching considering retention time, accurate mass, and MSMS matching (when available) matching with pure standards analyzed under the same conditions. Untargeted metabolomics analysis: Parameters for peak picking grouping, and alignment with ‘XCMS’ included centwave feature detection, orbiwarp retention time correction, minimum fraction of samples in one group to be a valid group = 0.25, isotopic ppm error = 10. Width of overlapping m/z slices (mzwid) = 0.003 or 0.015, and retention time window (bw) = 12.4 s and 22 s for ZHP and RPN, respectively. Minimum and maximum peak width were 5 and 20 s for reverse phase and 10 and 60 s for HILIC. The resulting peak table of retention times, m/z values, and peak areas was exported for data processing. Annotation of the untargeted data was facilitated by xMSannotator using the annotation scheme of Schymanski et al. (Environmental Science & Technology, 2014). Level 1 and 2 annotations were those that were confirmed with database dependent annotation. Lower confidence annotations (level 4) are those from the HMDB and T3DB online databases that were highly ranking by xMSannotator. Level 5 annotations were named by “mz_rt”. Metadata for the analysis including the batch and run order of each injection are provided. We also included the Specific gravity measurements and dilution factor performed for each sample prior to data acquisition. |
| Ion Mode: | NEGATIVE |
| Capillary Temperature: | 250C |
| Capillary Voltage: | -3000 |
