Summary of Study ST001934

This data is available at the NIH Common Fund's National Metabolomics Data Repository (NMDR) website, the Metabolomics Workbench,, where it has been assigned Project ID PR001223. The data can be accessed directly via it's Project DOI: 10.21228/M8MQ47 This work is supported by NIH grant, U2C- DK119886.


This study contains a large results data set and is not available in the mwTab file. It is only available for download via FTP as data file(s) here.

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Study IDST001934
Study TitleDifferential Accumulation of Metabolites and Transcripts Related to Flavonoid, Styrylpyrone, and Galactolipid Biosynthesis in Equisetum Species and Tissue Types
Study SummaryMembers of the genus Equisetum are often referred to as “living fossils”, partly because they are the only extant representatives of the Equisetidae, a subclass that was once prominent in late Paleozoic forests. Several classes of specialized metabolites have been reported to occur in the genus Equisetum. However, while steady progress is being made with identifying individual novel metabolites of Equisetum, few if any analyses have focused on assessing the chemical diversity across the genus. The present study focused on three species: E. hyemale subsp. affine (rough horsetail or scouring rush), which is native to the temperate to artic portions of North America; E. arvense (common horsetail), which is endemic to the arctic and temperate regions of the northern hemisphere; and Equisetum telmateia subsp. braunii (Milde) Hauke (giant horsetail), which is native to western North America. Both below-ground rhizome and above-ground shoot material was harvested from each species, extracted with aqueous methanol, and subjected to non-targeted HPLC-QTOF-MS analysis. This research project was designed to lay the foundation for continued research to capture the metabolic capabilities in the ferns and fern allies.
Washington State University
DepartmentInstitute of Biological Chemistry
Last NameLange
First NameMark
AddressPlant Sciences Building, Pullman, Washington 99164
Submit Date2021-09-24
Num Groups6
Total Subjects30
Raw Data AvailableYes
Raw Data File Type(s)d
Analysis Type DetailLC-MS
Release Date2022-05-09
Release Version1
Mark Lange Mark Lange application/zip

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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 instrument type QTOF
MS instrument name Agilent 6530 QTOF
Units Peak area


MS ID:MS002924
Analysis ID:AN003144
Instrument Name:Agilent 6530 QTOF
Instrument Type:QTOF
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).
Source Temperature:325 °C
Nebulizer:2.4 bar