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Ginkgo biloba Species Overview

Experiment: MPGR

Sample Name HelpReplicates
Fruit-Immature3
Fruit-Ripe3
Leaf-Mature (Fully Expanded)6
Root-Lateral Roots6
Stem-Secondary Stem6
Sterile Seedling3

Platform: Ginkgo 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)
ManufacturerShimadzu
DegasserDGU-20A5
Solvent DeliveryLC-20AD
System ControllerSCL-10AVP
AutosamplerSIL-5000
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)
BAcetonitrile
CMethanol
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
ManufacturerWaters
SoftwareMassLynxTM Version 4.1
Ionization sourceElectrospray ionization (ESI)
Data acquisitionW mode, centroid
PolarityPositive
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
A0.5 mM ammonium formate in water, pH 3.85
BMeOH
Gradient ProfileGradient program started with 1% B- 99% A, held for one minute, increased to 20% B in two minutes, then increased to 45% B in ten minutes, further increase to 70% B in two minutes, followed by 99% B in seven minutes, held at 99 % B for four minutes, decre
Column oven temperature50?C
Sample temperature in the autosampler10?C
Inlet method nameNIH_GIN_OPT_AscExp_005
Mass SpectrometerMicromass? LCT PremierTM time-of-flight (TOF) mass spectrometer
ManufacturerWaters
SoftwareMassLynxTM Version 4.1
Ionization sourceElectrospray ionization (ESI)
Data acquisitionW mode, centroid
PolarityPositive and Negative
Mass Range50-1500 m/z
Aperture 1 voltage
Function 120 V
Function 240 V
Function 360 V
Function 480 V
MS method fileMDC_GIN_pos or MDC_GIN_neg
Sample handlingExtracts (200 ?L) were evaporated and reconsituted in 200 ?L of 50/50 v/v MeOH/H2O, adding the methanol first followed by water, in glass inserts placed in 2 mL HPLC vials. The samples were spiked with telmisartan (4 ?L of 25.5 ?M dissolved in MeOH). Samp
Sample storage temperature-20?C
Protocol when analyzing the samplesBefore each run, the mass spectrometer was calibrated using 0.1% phosphoric acid. After column equilibration, two methanol injections were performed first. Standard solutions were injected followed by a sample solvent blank injection. Then, the extraction
Manipulation of data
Lock massTelmisartan was used as lock mass standard.Protocol for LC-TOF
LabPIA. Daniel Jones
AnalystMary Dawn Celiz
LC systemProminence High Performace Liquid Chromatograph
ManufacturerShimadzu
DegasserDGU-20A5
Solvent DeliveryLC-20AD
System ControllerSCL-10AVP
AutosamplerSIL-5000
Column OvenCTO-20A
ColumnAscentis? Express C18 Analytical HPLC column, 5 cm x 0.21 cm, 2.7 ?m
Manufacturer of columnSupelco
Catalogue number53822-U
Serial numberUSMD003586
Packing Lot numberS10035
Injection volume10 ?L
Flow rate0.3 mL/min
Lock massTelmisartan was used as lock mass standard.

+ MarkerLynx Metadata
Apex Track Peak Parameters
Peak Width at 5% Height (seconds)24
Peak-to-Peak Baseline Noiseautomatic
Apply smoothingYes
Peak Width at 5% Height (seconds)20
Peak-to-Peak Baseline Noiseautomatic
Apply smoothingYes
Collection Parameters
Marker Intensity threshold (counts)80
Mass Window (Da)0.05
Retention Time Window (min)0.4
Noise Elimintation Level10
Deisotope DataYes
PolarityNegative
Function1
Initial Retention Time (min)0.3
Final Retention Time (min)23
Low Mass50
High Mass1500
Mass Tolerance (Da)0.05
Marker Intensity threshold (counts)50
Mass Window (Da)0.05
Retention Time Window (min)0.3
Noise Elimintation Level10
Deisotope DataYes
Additional noteSeveral of the fruit tissue extracts yielded substantial amounts of insoluble material. For these extracts, supernatant and pellet extracts were analyzed separately, and the peak areas for the two phases were averaged after peak detection, integration, a

+ QuanLynx Metadata
Protocol for QuanLynx
PolarityPositive
Retention Time Parameters
Locate Peak UsingRetention Time
Retention Time Window (min) ?0.2
Locate Peak SelectionLargest
Calibration Properties
Polynomial TypeLinear
Calibration OriginExclude
Weighing Function1/X
Concentration Units?M
Integration Properties
Smoothing EnabledYES
Smooth Parameters
Smoothing MethodMean
Smooting Iterations1
Smoothing Width2
Apex Track EnablesYes
Apex Track Parameters
Peak-to-Peak Baseline NoiseAutomatic
Peak width at 5% heightAutomatic
Baseline Start Threshold %0
Baseline End Threshold %0.5
Amentoflavone
Quantification Trace539.0978
Predicted Retention Time (min)15.098
Set 11
Set 21
Ginkgolide A
Quantification Trace426.1764
Predicted Retention Time (min)6.06
Set 13
Set 21
Ginkgolide B
Quantification Trace442.1713
Predicted Retention Time (min)6.32
Set 13
Set 21
Ginkgolide C
Quantification Trace458.1662
Predicted Retention Time (min)4.916
Set 13
Set 21
Ginkgolide J
Quantification Trace442.1713
Predicted Retention Time (min)4.7
Set 13
Set 21
Bilobalide
Quantification Trace344.1345
Predicted Retention Time (min)3.67
Set 12
Set 21
Ginkgolic acid I
Quantification Trace347.2586
Predicted Retention Time (min)19.6
Set 12
Set 21
Ginkgolic acid II
Quantification Trace375.2899
Predicted Retention Time (min)20.44
Set 12
Set 21
Genistein
Quantification Trace271.0606
Predicted Retention Time (min)9.49
Set 11
Set 21
Quercetin
Quantification Trace303.0505
Predicted Retention Time (min)8.47
Set 11
Set 21
Kaempferol
Quantification Trace287.0556
Predicted Retention Time (min)10.5
Set 11
Set 21
Myricetin
Quantification Trace319.0454
Predicted Retention Time (min)6.5
Set 11
Set 21
Quercetrin
Quantification Trace471.0903
Predicted Retention Time (min)7.09
Set 13
Set 22
Catechin
Quantification Trace291.0869
Predicted Retention Time (min)3.1
Set 11
Set 21
Apigenin
Quantification Trace271.0606
Predicted Retention Time (min)10.94
Set 11
Set 21
Sesamin
Quantification Trace337.1076
Predicted Retention Time (min)15.79
Set 11
Set 21
Isorhamnetin
Quantification Trace317.0661
Predicted Retention Time (min)11.59
Set 11
Set 21
Rutin
Quantification Trace611.1612
Predicted Retention Time (min)6.2
Set 12
Set 21
Luteolin
Quantification Trace287.0556
Predicted Retention Time (min)9.24
Set 11
Set 21
Chlorogenic acid
Quantification Trace355.1029
Predicted Retention Time (min)2.4
Set 11
Set 21
Telmisartan
Quantification Trace515.2447
Predicted Retention Time (min)16.21
Set 11
Set 21
Use absolute mass windowYes
Chromatogram Mass Window (Da)0.05
Response TypeExternal (absolute)
Response UsesArea
Concentration of Standard (?M)0.1, 0.5, 1, 5, 10
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Sample 1:

Sample 2:

Metabolite Search


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Chemically defined metabolites in this experiment:

Amentoflavone
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1077.229-15.12
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-539.116-15.14
Apigenin
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-271.069-10.91
Apigenin hexoside (Apigetrin)
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-433.127-7.03
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-865.253-6.98
Bilobalide
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-327.119-3.65
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-344.139-3.66
    [M+H+CH3OH]+ MDC-GIN-HPLC-E-POS-F1-359.149-3.65
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-670.25-3.65
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-675.216-3.65
    [3M+NH4]+ MDC-GIN-HPLC-E-POS-F1-996.374-3.63
Bilobetin Isomer
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-553.134-16.11
Bilobetin or Podocarpusflavone A or Sequoiaflavone
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1105.261-15.53
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-553.131-15.56
Catechin
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-291.1-3.05
Dihydroisoginkgetin or Dihydroginkgetin
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-569.16-16.26
Diosmetin hexoside
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-463.141-7.52
Gallocatechin
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-307.091-3.1
Ginkgetin hexoside or Isoginkgetin hexoside
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-729.208-15.9
Ginkgetin or Isoginkgetin
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1133.295-16.39
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1155.278-16.37
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-567.141-16.38
Ginkgolic acid I
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-347.267-19.93
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-347.268-20.74
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-364.289-20.69
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-364.301-19.9
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-369.245-20.66
Ginkgolic acid II
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-375.298-21.3
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-375.301-20.74
    [M+ NH4]+ MDC-GIN-HPLC-E-POS-F1-392.324-21.36
    [M+ NH4]+ MDC-GIN-HPLC-E-POS-F1-392.334-20.74
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-397.281-20.67
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-397.281-21.23
Ginkgolide A
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-426.182-6.04
    [M+H+CH3OH]+ MDC-GIN-HPLC-E-POS-F1-441.193-6.04
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-834.342-6.03
Ginkgolide B
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-442.176-6.3
    [M+H+CH3OH]+ MDC-GIN-HPLC-E-POS-F1-457.189-6.26
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-866.335-6.26
Ginkgolide C
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-458.174-4.91
    [M+H+CH3OH]+ MDC-GIN-HPLC-E-POS-F1-473.185-4.89
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-898.325-4.89
Ginkgolide J
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-442.179-4.71
    [M+H+CH3OH]+ MDC-GIN-HPLC-E-POS-F1-457.187-4.69
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-866.338-4.68
Ginkgotoxin
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-184.103-1.58
Isomer of Ginkgolide B and J
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-442.186-5.91
Isorhamnetin
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-317.077-11.49
Isorhamnetin dirhamnoside-hexoside
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-771.251-6.36
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-793.25-6.33
isorhamnetin hexoside
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-479.129-7.63
Isorhamnetin hexoside rhamnoside (Narcissin)
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1249.398-7.82
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-1266.426-7.82
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1271.383-7.85
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-625.188-7.84
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-647.181-7.86
Kaempferol dihexoside-rhamnosyl-p-coumaroyl ester
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-903.285-6.81
Kaempferol dirhamnoside-hexoside
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1481.517-6.03
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-741.238-6.07
Kaempferol hexoside-rhamnoside isomer 1
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1189.374-7.32
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1211.356-7.32
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-595.175-7.33
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-617.171-7.35
Kaempferol hexoside-rhamnoside isomer 2
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1189.381-8.38
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1211.398-8.47
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-595.182-8.44
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-617.172-8.42
Kaempferol rhamnoside-hexoside-p-coumaroyl ester isomer 1
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1481.472-9.83
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-1498.493-9.85
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-741.217-9.84
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-758.258-9.84
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-763.208-9.84
Kaempferol rhamnoside-hexoside-p-coumaroyl ester isomer 2
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-741.224-11.73
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-758.26-11.73
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-763.212-11.74
Myricetin dihexosyl-rhamnoside-p-coumaroyl ester
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-935.278-5.34
Myricetin hexoside
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-481.11-5.07
Myricetin hexoside-rhamnoside
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1253.368-5.09
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-627.172-5.14
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-649.17-5.13
Myricetin rhamnoside (Myricitrin)
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-465.12-5.5
Myricetin rhamnoside-hexoside-p-coumaroyl ester
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-773.22-7.08
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-795.209-7.04
Patuletin dihexoside- rhamnoside or laricitrin dihexoside- rhamnoside
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-803.255-4.53
Patuletin hexoside
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-1006.29-6.46
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1011.241-6.47
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-495.125-6.52
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-517.116-6.51
Patuletin hexoside-rhamnoside or laricitrin hexoside-rhamnoside
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1281.394-6.66
    [2M+NH4]+ MDC-GIN-HPLC-E-POS-F1-1298.424-6.65
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1303.376-6.68
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-641.186-6.67
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-663.179-6.69
Quercetin
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-303.064-8.45
Quercetin dirhamnoside- hexoside
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-757.238-5.4
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-779.232-5.4
Quercetin hexoside (Hirsutrin) isomer 1
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-465.116-6.07
Quercetin hexoside (Hirsutrin) isomer 2
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-465.119-6.58
Quercetin rhamnoside-dihexoside
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-773.244-4.3
Quercetin rhamnoside-hexoside isomer 1
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1221.369-7.1
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-1238.395-7.06
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-611.176-7.16
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-633.168-7.18
Quercetin rhamnoside-hexoside-p-coumaroyl ester isomer 1
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-757.214-8.48
    [M+NH4]+ MDC-GIN-HPLC-E-POS-F1-774.255-8.48
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-779.214-8.49
Quercetin rhamnoside-hexoside-p-coumaroyl ester isomer 2
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-757.218-10.31
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-779.208-10.28
Quercetrin
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-449.117-7.17
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-471.107-7.18
Rutin
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1221.364-6.16
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1243.347-6.18
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-611.174-6.17
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-633.166-6.19
Sciadopitysin
    [2M+H]+ MDC-GIN-HPLC-E-POS-F1-1161.329-17.46
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1183.311-17.43
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-581.157-17.44
Sesamin
    [M+H-H2O]+ MDC-GIN-HPLC-E-POS-F1-337.119-15.81
sucrose
    [M+K]+ MDC-GIN-HPLC-E-POS-F1-381.089-0.48
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-707.249-0.5
    [2M+K]+ MDC-GIN-HPLC-E-POS-F1-723.229-0.47
Telmisartan standard
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-515.252-16.23
Tetrahydroxy-dimethoxyflavone hexoside-rhamnoside- isomer 1
    [2M+Na]+ MDC-GIN-HPLC-E-POS-F1-1331.41-8.23
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-655.203-8.22
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-677.196-8.22
Tetrahydroxy-dimethoxyflavone hexoside-rhamnoside- isomer 2
    [M+H]+ MDC-GIN-HPLC-E-POS-F1-655.203-8.7
    [M+Na]+ MDC-GIN-HPLC-E-POS-F1-677.194-8.7