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Digitalis purpurea Species Overview

Experiment: MPGR

Sample Name HelpReplicates
Petiole - young leaf1
Petiole - immature leaf1
Petiole - mature leaf3
Leaf - young2
Leaf - immature3
Leaf - mature3
Sepal - immature flower2
Sepal - mature flower3
Flower - immature3
Flower - mature3

Platform: Digitalis LC/TOF MS Positive Ion

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+ MS Metadata
Instrument
ManufacturerWaters
Model #LCT Premier
Operational software name & versionMassLynx v 4.1
Ionization source
Gas flowsCone: 40 L/hr; Desolvation: 350 L/hr
Ionization modeElectrospray
PolarityPositive
Skimmer/focusing lens voltagesAperture 1 voltage: 20 (Function 1); 40 (Function 2); 60 (Function 3); 80 (Function 4)
Vacuum pressure~2 mbar
Mass Analyzer
Calibration, resolution8000
Logic program for data acquisitionMassLynx
m/z range100-1400
Mass accuracyRMS residual 1.94e-3 amu; Mean residual: 1.20 e-3 amu
Spectral acquisition rateScan time: 0.15 sec
Typeorthogonal TOF
Vacuum pressure~7.88 e-7 mbar
Quality Control
Mass accuracyCalibrate before analysis of set of samples
ResolutionTune every month
SensitivityTune every month
TuneTune every month

+ Chromatography Metadata
Chromatography Instrument
Liquid or Gas chromatography?Liquid
ManufacturerShimadzu
Model numberProminence High Performace Liquid Chromatograph (Degasser: DGU-20A5; Solvent Delivery: LC-20AD; Column Oven: CTO-20A
Software package MassLynx
Version number or Date 4.1
Auto-injector
injection volume10 microL
Injector model/typeShimadzu (SIL-5000)
method nameNIH_Dig_37min_AscExp_001
software versionMassLynx 4.1
Separation column and pre/guard column
Internal diameter of column0.21 cm
Length of column5 cm
ManufacturerSupelco
Physical parameters 2.7 microm
Product Name and catalogue number (year of caAscentismicro Express C18 Analytical HPLC column; Catalogue number: 53822-U
Stationary media composition C18
Separation parameters
For GC, thermal gradient profilesN/A
For LC, solvent gradient profilean elution gradient starting at 95% solvent A and 5% solvent B for 1 min, then to 25% solvent A in 20 min, 5% solvent A in 5 min, 0% solvent A in 30 min, 50% solvent A in 31 and 95% solvent A in 37 min
GC injector temperatureN/A
Method nameNIH_Digitalis_37min_AscExp_001
Mobile phase composition10 mM ammonium formate, pH 2.85 (A) and 1:2 v/v Acetonitrile/Isopropanol (B)
Mobile phase flow rate0.3 mL/min
Quality Control
Do you estimate/determine chromatographic resNo
Do you use validation sample? If yes, what is12.5 microM mixture of the standards followed by blank for every 20 samples
Internal standards: What is its chemical namNone, other than 4-hydroxypropyl benzoate added during extraction
Age of column (in chromatography cycles)
Age of septum (in chromatography cycles)N/A
Frequency of blank chromatogramsBeginning of each run and after the standards
Data acquisition
Date4/8/10
Date of analysis4/10/10
Deviations from SOPNone
OperatorShawn Shadkami
SOP Protocol nameNIH_Dig_37min_AscExp_001
SOP Protocol nameNIH_medplant_Digitalis_esipos_W_37min_4funct
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Sample 1:

Sample 2:

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