UPLC-MS Analysis of Monotropa uniflora Extracts in Negative Mode

Monotropa uniflora samples were collected from 12 sites from public and private land across Pennsylvania, as well as from four states throughout its U.S. range: Oregon, Vermont, North Carolina, and Michigan. The aerial portions (stem and flower) of three biological individuals were collected at each site. Samples were placed in aqueous ethanol (80% w/v ethanol + 1% w/v formic acid) immediately after collection and allowed to steep for eight weeks in the dark at room temperature (20 ℃). The resulting maceration was filtered using Whatman #1 paper, and residual solvent was removed by rotary evaporation (Büchi Corporation, New Castle, DE). Herbarium voucher specimens were prepared to confirm taxonomic identity and deposited at the Penn State Herbarium (PAC). Monotropa uniflora extracts were dissolved in MeOH at 1mg/mL. Ultra-high Pressure (UP) LC-MS data were acquired using an Orbitrap Fusion Lumos Tribrid mass spectrometer (ThermoScientific, Waltham, MA, U.S.A.) with an electrospray ionization source coupled to a Vanquish UHPLC system (ThermoScientific). 5 μL injections were separated by reverse-phase UPLC using an Acquity BEH C18 column (150 × 1 mm, 1.7 μm particle size (Waters Corp., Milford, MA, U.S.A.)) held at 55 °C with a flow rate of 100 μL/min. The following binary solvent gradient was employed with solvent A (LC-MS grade water with 0.1% formic acid), and solvent B (LC-MS grade acetonitrile with 0.1% formic acid): initial isocratic composition of 97:3 (A:B), increasing linearly to 55:45 over 10 min, increasing linearly to 25:75 over 2 min, increasing linearly to 0:100 over 0.5 min followed by an isocratic hold at 0:100 for 4 min, gradient returned to 97:3 over 0.2 min and held for 3.3 min. The negative ionization mode was utilized over a full scan of m/z 100–1000 with the following settings: spray voltage, 2.5 kV; IT tube temperature, 275 °C; vaporizer temperature, 75 °C; sheath gas and auxiliary gas flow, 25 and 5 units, respectively. Mass spectral data were converted to mzML format using MSConvert

Citation

Anez, Savannah; Flail, Daghan; Burkhart, Eric; Kellogg, Joshua (2025). UPLC-MS Analysis of Monotropa uniflora Extracts in Negative Mode [Data set]. Scholarsphere. https://doi.org/10.26207/zem2-kw44

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Metadata

Work Title UPLC-MS Analysis of Monotropa uniflora Extracts in Negative Mode
Access
Open Access
Creators
  1. Savannah Anez
  2. Daghan Breen Flail
  3. Eric Paul Burkhart
  4. Joshua Kellogg
License CC BY-NC-SA 4.0 (Attribution-NonCommercial-ShareAlike)
Work Type Dataset
Publication Date March 4, 2025
DOI doi:10.26207/zem2-kw44
Deposited March 04, 2025

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Version 1
published

  • Created

    March 04, 2025 15:09 by sga5169

  • Updated

    March 04, 2025 15:09 by [unknown user]

  • Updated Description, Publication Date Show Changes

    March 04, 2025 15:14 by sga5169

    Description
    • Monotropa uniflora extracts were dissolved in MeOH at 1mg/mL. Ultra-high Pressure (UP) LC-MS data were acquired using an Orbitrap Fusion Lumos Tribrid mass spectrometer (ThermoScientific, Waltham, MA, U.S.A.) with an electrospray ionization source coupled to a Vanquish UHPLC system (ThermoScientific). 5 μL injections were separated by reverse-phase UPLC using an Acquity BEH C18 column (150 × 1 mm, 1.7 μm particle size (Waters Corp., Milford, MA, U.S.A.)) held at 55 °C with a flow rate of 100 μL/min. The following binary solvent gradient was employed with solvent A (LC-MS grade water with 0.1% formic acid), and solvent B (LC-MS grade acetonitrile with 0.1% formic acid): initial isocratic composition of 97:3 (A:B), increasing linearly to 55:45 over 10 min, increasing linearly to 25:75 over 2 min, increasing linearly to 0:100 over 0.5 min followed by an isocratic hold at 0:100 for 4 min, gradient returned to 97:3 over 0.2 min and held for 3.3 min. The negative ionization mode was utilized over a full scan of m/z 100–1000 with the following settings: spray voltage, 2.5 kV; IT tube temperature, 275 °C; vaporizer temperature, 75 °C; sheath gas and auxiliary gas flow, 25 and 5 units, respectively.
    Publication Date
    • 2025-03-04
  • Updated Acknowledgments Show Changes

    March 04, 2025 15:15 by sga5169

    Acknowledgments
    • Eric Burkhart, Daghan Flail
  • Added Creator Savannah Anez

    March 04, 2025 15:15 by sga5169

  • Added Creator Joshua Kellogg

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  • Updated Description Show Changes

    March 07, 2025 13:08 by sga5169

    Description
    • Monotropa uniflora extracts were dissolved in MeOH at 1mg/mL. Ultra-high Pressure (UP) LC-MS data were acquired using an Orbitrap Fusion Lumos Tribrid mass spectrometer (ThermoScientific, Waltham, MA, U.S.A.) with an electrospray ionization source coupled to a Vanquish UHPLC system (ThermoScientific). 5 μL injections were separated by reverse-phase UPLC using an Acquity BEH C18 column (150 × 1 mm, 1.7 μm particle size (Waters Corp., Milford, MA, U.S.A.)) held at 55 °C with a flow rate of 100 μL/min. The following binary solvent gradient was employed with solvent A (LC-MS grade water with 0.1% formic acid), and solvent B (LC-MS grade acetonitrile with 0.1% formic acid): initial isocratic composition of 97:3 (A:B), increasing linearly to 55:45 over 10 min, increasing linearly to 25:75 over 2 min, increasing linearly to 0:100 over 0.5 min followed by an isocratic hold at 0:100 for 4 min, gradient returned to 97:3 over 0.2 min and held for 3.3 min. The negative ionization mode was utilized over a full scan of m/z 100–1000 with the following settings: spray voltage, 2.5 kV; IT tube temperature, 275 °C; vaporizer temperature, 75 °C; sheath gas and auxiliary gas flow, 25 and 5 units, respectively.
    • Monotropa uniflora samples were collected from 12 sites from public and private land across Pennsylvania, as well as from four states throughout its U.S. range: Oregon, Vermont, North Carolina, and Michigan. The aerial portions (stem and flower) of three biological individuals were collected at each site. Samples were placed in aqueous ethanol (80% w/v ethanol + 1% w/v formic acid) immediately after collection and allowed to steep for eight weeks in the dark at room temperature (20 ℃). The resulting maceration was filtered using Whatman #1 paper, and residual solvent was removed by rotary evaporation (Büchi Corporation, New Castle, DE). Herbarium voucher specimens were prepared to confirm taxonomic identity and deposited at the Penn State Herbarium (PAC). Monotropa uniflora extracts were dissolved in MeOH at 1mg/mL. Ultra-high Pressure (UP) LC-MS data were acquired using an Orbitrap Fusion Lumos Tribrid mass spectrometer (ThermoScientific, Waltham, MA, U.S.A.) with an electrospray ionization source coupled to a Vanquish UHPLC system (ThermoScientific). 5 μL injections were separated by reverse-phase UPLC using an Acquity BEH C18 column (150 × 1 mm, 1.7 μm particle size (Waters Corp., Milford, MA, U.S.A.)) held at 55 °C with a flow rate of 100 μL/min. The following binary solvent gradient was employed with solvent A (LC-MS grade water with 0.1% formic acid), and solvent B (LC-MS grade acetonitrile with 0.1% formic acid): initial isocratic composition of 97:3 (A:B), increasing linearly to 55:45 over 10 min, increasing linearly to 25:75 over 2 min, increasing linearly to 0:100 over 0.5 min followed by an isocratic hold at 0:100 for 4 min, gradient returned to 97:3 over 0.2 min and held for 3.3 min. The negative ionization mode was utilized over a full scan of m/z 100–1000 with the following settings: spray voltage, 2.5 kV; IT tube temperature, 275 °C; vaporizer temperature, 75 °C; sheath gas and auxiliary gas flow, 25 and 5 units, respectively. Mass spectral data were converted to mzML format using MSConvert
  • Updated Acknowledgments Show Changes

    March 07, 2025 13:09 by sga5169

    Acknowledgments
    • Eric Burkhart, Daghan Flail
    • Daghan Flail
  • Added Creator Eric Paul Burkhart

    March 07, 2025 13:09 by sga5169

  • Added README.txt

    March 25, 2025 16:37 by sga5169

  • Updated Acknowledgments Show Changes

    March 25, 2025 16:38 by sga5169

    Acknowledgments
    • Daghan Flail
  • Added Creator Daghan Breen Flail

    March 25, 2025 16:38 by sga5169

  • Updated Creator Joshua Kellogg

    March 25, 2025 16:38 by sga5169

  • Updated

    April 03, 2025 14:28 by sga5169

  • Updated License Show Changes

    April 03, 2025 14:32 by sga5169

    License
    • https://creativecommons.org/licenses/by-nc-sa/4.0/
  • Published

    April 03, 2025 14:32 by sga5169

  • Updated

    April 03, 2025 22:05 by [unknown user]

Version 2
published

  • Created

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  • Added Data files.zip

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  • Published

    April 08, 2025 13:38 by sga5169

  • Updated

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