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MB Sample ID: SA181852

Local Sample ID:Ea_stem_5
Subject ID:SU002012
Subject Type:Plant
Subject Species:Equisetum arvense;Equisetum hyemale;Equisetum telmateia

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Combined analysis:

Analysis ID AN003144
Analysis type MS
Chromatography type HPLC
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
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