Dioscorea villosa Species Overview

Experiment: MPGR

Sample Name HelpReplicates
Flower-Mature (Fully Expanded)1
Leaf-Mature (Fully Expanded)4

Platform: Dioscorea LC/TOF MS Positive Ion

View Data Download Data Download Raw Data

+ LC-TOF Metadata
Protocol for LC-TOF
Lab PIProf. A. Daniel Jones
AnalystBanibrata Ghosh
LC systemProminence Liquid Chromatograph (High Performance)
Solvent DeliveryLC-20AD
System ControllerSCL-10AVP
Column OvenCTO-20A
ColumnAscentis Express C18 Analytical HPLC column, 5 cm x 0.21 cm, 2.7 ?m
Manufacturer of columnSupelco Analytical
Catalogue number53822-U
Serial numberUSMD003100
Packing Lot numberS10016
Injection volume10 ?L
Flow rate0.4 mL/min
Mobile phases
A10 mM Ammonium formate in water (pH was adjusted to 2.96 by adding formic acid)
Gradient ProfileGradient program started with 0%C-1% B- 99% A, held for one minute, increased to 40% B-60%A in 14 minutes, then 100% B in 24 minutes, increased to 100 % C in 25 minutes and held at 100% C for one minute, decreased to 0%C-1% B-99%A in 27 minute, held at t
Column oven temperature50?C
Sample temperature in the autosampler10?C
Inlet method nameBani_Echinacea_method
Mass SpectrometerMicromass? LCT PremierTM time-of-flight (TOF) mass spectrometer
SoftwareMassLynxTM Version 4.1
Ionization sourceElectrospray ionization (ESI)
Data acquisitionW mode, centroid
Mass Rangem/z 50-1500
Aperture 1voltage
Function 120 V
Function 235 V
Function 350 V
Function 465 V
Function 580 V
MS method fileBani_28min_EPIPOS
Sample handlingExtracts (100 ?L) were evaporated in centrifuge tubes with glass inserts under vacuum and reconsituted in 100 ?L of 70/30 v/v MeOH/H2O in same glass inserts placed in 2 mL HPLC vials and sonicated. The samples (except the methanol/water (70/30 v/v)) were
Sample storage temperature-20?C
Protocol when analyzing the samplesBefore each set of analyses, the mass spectrometer mass scale was calibrated using 0.1% phosphoric acid. The column was equilibrated with 1%B-99%A for 10 minutes. After column equilibration, one methanol/water (70/30 v/v) injection was performed. Standard
Manipulation of data
Lock massTelmisartan was used as lock mass standard.

+ MarkerLynx Metadata
Protocol for MarkerLynx
Initial Retention Time (min)0.2
Final Retention Time (min)23
Low Mass50
High Mass1500
Mass Tolerance (Da)0.05
Apex Track Peak Parameters
Peak Width at 5% Height (seconds)15
Peak-to-Peak Baseline Noise23
Collection Parameters
Masses per Retention Time20
Minimum Intensity ( as a percentage of the ba15
Mass Window (Da)0.15
Retention Time Window (min)0.35
Noise Elimintation LevelAutomatic
Deisotope DataYES

+ QuanLynx Metadata
Protocol for QuanLynx
Retention Time Parameters
Locate Peak UsingRetention Time
Retention Time Window (min) ?0.5
Locate Peak SelectionLast
Calibration Properties
Polynomial TypeLinear
Weighing Function1/X
Axis TransformationNone
Concentration Units?M
Integration Properties
Smoothing EnabledYES
Smooth Parameters
Smoothing MethodMean
Smooting Iterations1
Smoothing Width2
Apex Track EnablesNO
Apex Track Parameters
Peak-to-Peak Baseline NoiseAutomatic
Peak width at 5% heightAutomatic
Quantification Trace397.3106
Predicted Rentention Time (min)17.65
Dioscin (ammonium adduct)
Quantification Trace886.5158
Predicted Rentention Time (min)16.5
Quantification Trace415.3207
Predicted Rentention Time (min)21.1
Include Primary Trace in ResponseYES
Use absolute mass windowYES
Chromatogram Mass Window (Da)0.2
Response TypeExternal (absolute)
Response UsesArea
Acquisition Function Number1
Concentration of Standard (?M)0.4, 2, 10, 50

Sample 1:

Sample 2:

Metabolite Search


Chemically defined metabolites in this experiment:

1,2-Linoleoyl-sn-glycero-3-phosphocholine (PC36:6)
    [M+H]+ BG-Dio-HPLC-E-POS-F1-778.537-22.74
Acetyl protogracilin isomer 1
    [M+H-H2O]+ BG-Dio-HPLC-E-POS-F1-1089.541-9.49
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-1124.592-9.5
dilinolenoyl digalactosylglycerol
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-954.612-22.73
    [M+H]+ BG-Dio-HPLC-E-POS-F1-869.505-16.49
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-886.526-16.49
    [M+H-H2O]+ BG-Dio-HPLC-E-POS-F1-397.315-21.06
    [M+H]+ BG-Dio-HPLC-E-POS-F1-415.327-21.05
Gracillin or deltonin
    [M+H]+ BG-Dio-HPLC-E-POS-F1-885.5-16.36
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-902.505-16.36
    [M+H]+ BG-Dio-HPLC-E-POS-F1-465.109-5.69
    [M+H-H2O]+ BG-Dio-HPLC-E-POS-F1-1209.586-9.86
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-1244.621-9.84
    fragment BG-Dio-HPLC-E-POS-F1-577.371-9.87
    [M+H-H2O]+ BG-Dio-HPLC-E-POS-F1-1031.536-10.17
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-1066.572-10.17
Protogracilin isomer 2
    [M+H-H2O]+ BG-Dio-HPLC-E-POS-F1-1047.531-10.09
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-1082.566-10.1
Protogracillin isomer 1
    [M+H-H2O]+ BG-Dio-HPLC-E-POS-F1-1047.528-8.3
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-1082.56-8.29
    [M+NH4]+ BG-Dio-HPLC-E-POS-F1-360.158-0.37
    [M+Na]+ BG-Dio-HPLC-E-POS-F1-365.109-0.33
    [M+K]+ BG-Dio-HPLC-E-POS-F1-381.077-0.33
Telmisartan (standard)
    [M+H]+ BG-Dio-HPLC-E-POS-F1-515.247-12.73