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MB Sample ID: SA181848
| Local Sample ID: | Ea_rhiz_5 |
| Subject ID: | SU002012 |
| Subject Type: | Plant |
| Subject Species: | Equisetum arvense;Equisetum hyemale;Equisetum telmateia |
Select appropriate tab below to view additional metadata details:
Combined analysis:
| Analysis ID | AN003144 |
|---|---|
| Analysis type | MS |
| Chromatography type | Reversed phase |
| Chromatography system | Agilent 1290 HPLC |
| Column | HD Zorbax SB-Aq (100 x 2.1mm,1.8um) |
| MS Type | ESI |
| MS instrument type | QTOF |
| MS instrument name | Agilent 6530 QTOF |
| Ion Mode | POSITIVE |
| Units | Peak area |
MS:
| MS ID: | MS002924 |
| Analysis ID: | AN003144 |
| Instrument Name: | Agilent 6530 QTOF |
| Instrument Type: | QTOF |
| MS Type: | ESI |
| MS Comments: | HPLC–QTOF–MS with electrospray ion source (positive ion mode) Raw data sets were opened in the Profinder B.06.00 build 6.0.0625.0 software package (Agilent Technologies, Santa Clara, CA, USA) and molecular feature elements (MFEs) obtained using the Batch Recursive Feature Extraction algorithm. Binning and alignment tolerances were set to 10 % + 20 s for the retention time and 10 ppm + 2 mDa for the mass accuracy, and 0.0025 m/z + 5.0 ppm for the isotope grouping space tolerance. Additional parameters that were considered for feature extraction were quasi-molecular ions and adducts ([M+H]+, [M+Na]+, [M+K]+, [M+NH4]+), dimers, neutral losses (H2O, H3PO4, C6H10O5 (glucose), C12H20O9 (rutinose), C12H20O10 (sophorose), C6H10O4 (rhamnose), and C5H8O4 (xylose)), absolute peak height ≥ 2000 counts, and occurrence required in a minimum of four of the five replicates of each sample type. These pre-processing steps generated 848 MFEs (849 including ISTD), and exported into an Excel spreadsheet. Additional exclusion criteria for MFEs were: relative standard deviation of mass accuracy > 5.0 ppm; percent relative standard deviation returned as ”NaN” (Not a Number) or an empty cell; an unacceptably close accurate mass and retention time (± 0.010 m/z and ± 0.02 min.; screened as duplicates); or if it was a fragment. This additional filtering returned 544 remaining MFEs. Peak areas of MFEs for each sample were normalized based on sample weight and the peak area of the internal standard (MFEs without a peak area were filled in with a nominal value of two). |
| Ion Mode: | POSITIVE |
| Source Temperature: | 325 °C |
| Dataformat: | .d |
| Nebulizer: | 2.4 bar |
