MTBLS429: The correlation between leaf-surface and leaf-tissue secondary metabolites: a case study with pyrrolizidine alkaloids in Jacobaea hybrid plants

Abstract

Introduction: Usually whole plant or whole leaf extracts are analyzed to study the chemical ecology of insect-plant interactions. For herbivore species the contact with the leaf surface enables them to estimate the quality of the plant. The relationship between the leaf-surface and leaf-tissue secondary metabolites (SMs) could offer important new insights in insect-plant interactions mediated by SMs. Pyrrolizidine alkaloids (PAs), typical defense chemicals in Jacobaea species, are repellent for generalist herbivores but are attractive to specialists.
Objectives: Explore whether the PAs on the leaf surface are a reliable representation of the PAs in the leaf tissue in PA-containing plants.
Method: The concentration of individual PAs present on the leaf surface and in the corresponding leaf tissue from 37 genotypes (one plant from each genotype) of an F2 generation of a cross between Jacobaea vulgaris and Jacobaea aquatica was measured by high performance liquid chromatography coupled to tandem mass spectrometry (LC-MS/MS). PAs were removed from the leaf surface by extraction with a slightly acidic aqueous solution.
Results: The total amount of PAs present on the surface of the leaves was only 0.015% (range: 0.001-0.163%) of the total amount present in the leaf tissue. Most PAs present in the leaf tissue were also found on the surface, except for jaconine, dehydrojaconine, dehydrojacoline and usaramine N-oxide. Positive correlations between leaf-surface and leaf-tissue concentrations were found for most of the jacobine-like and otosenine-like PAs, but correlations for total PA, senecionine- and erucifoline-like PAs were not significant.
Conclusion: These results indicate that PA variation on the leaf surface only partially reflects the PA variation in the leaf tissue. Because most herbivores are affected in a different manner by individual PAs, this result means that the leaf surface does not give a reliable estimate of plant quality to herbivores.

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 Authors: Patrick Mulder, Dandan Cheng

  Release date: 01-May-2018

 Status: Public

Organism(s)

Jacobaea

  Study Design

CHEBI:pyrrolizidine alkaloid

insect-plant interactions

ultra-performance liquid chromatography-mass spectrometry

targeted metabolites

  Experimental Factors

Sample location

Protocol Description
Sample collection Plants of 37 F2 genotypes were propagated by tissue culture from a hybrid family of a cross between J. vulgaris and J. aquatica[1]. Moreover the hybrid system was already used in oviposition experiments with the cinnabar moth[2] and other herbivores[3][4]. The 37 F2 hybrid genotypes were selected based on their PA composition and concentration in shoots in order to cover a large range of PA concentrations and compositions of major PAs such as senecionine, jacobine, and erucifoline.

The plants were potted in 1.3 l pots filled with 95% sandy soil (collected from the coastal dunes), 5% potting soil (Slingerland Potgrond company, The Netherlands) and 1.5 g/l Osmocote slow release fertilizer (Scott®, N:P:K = 15:9:11). Plants were kept in a climate room for 14 weeks before harvest (humidity 70%, light intensity 130 µE/m^2/sec, light 16 h at 20 °C, dark 8 h at 20 °C). Plants were watered 3 times a week when needed. 1 fully developed, healthy and undamaged leaf from each individual plant of the 37 hybrids was selected for leaf surface PA-extraction and subsequently for leaf tissue extraction. The leaf was cut from the plant, and the cut leaf was immediately sealed with a small piece of Parafilm® (Bemis Company, WI, USA).

Ref:
[1] Cheng D, Kirk H, Mulder PPJ, Vrieling K, & Klinkhamer PGL. (2011 a) Pyrrolizidine alkaloid variation in shoots and roots of segregating hybrids between Jacobaea vulgaris and Jacobaea aquatica. New Phytologist, 192, 1010–1023.
[2] Cheng D, van der Meijden E, Mulder PP, Vrieling K, & Klinkhamer PGL. (2013) Pyrrolizidine alkaloid composition in?uences cinnabar moth oviposition preferences in Jacobaea hybrids. Journal of Chemical Ecology, 39, 430–437.
[3] Cheng D, Kirk H, Vrieling K, Mulder PPJ, & Klinkhamer PGL. (2011 b) The relationship between structurally di?erent pyrrolizidine alkaloids and western ?ower thrips resistance in F2 hybrids of Jacobaea vulgaris and Jacobaea aquatica. Journal of Chemical Ecology, 37, 1071–1080.
[4] Wei X, Vrieling K, Mulder PPJ, & Klinkhamer PGL. (2015) Testing the generalist-specialist dilemma: The role of pyrrolizidine alkaloids in resistance to invertebrate herbivores in Jacobaea species. Journal of Chemical Ecology, 41, 159–167.
Extraction Leaf surface extraction:
For each leaf, a 50 ml Greiner polypropylene tube was prepared containing 40 ml 1 mM FA solution to which heliotrine had been added as an internal standard at a concentration of 1 ng/ml. Each leaf was carefully dipped into the solvent in the tube for 20 s. It was taken out once and after 10 s dipped again in the same tube for another 10 s. After dipping, each leaf was dried with soft tissue paper and put in a plastic bag and scanned. The leaf surface area was determined by using WinFLORA Pro 2002a software (Regent Instruments, Quebec, Canada). The leaves used for the leaf surface extraction were, after scanning, immediately flash frozen in liquid N2. The tubes containing the leaf-surface PA extracts were stored at 4°C in a refrigerator until the next day for further sample clean-up by solid phase extraction (SPE).

The pH of the leaf surface extracts was adjusted to pH 9 by addition of 10 µl ammonium hydroxide (25%). Solid phase extraction cartridges (Strata X polymeric reversed phase, 60 mg, 3 ml, Phenomenex, Torrance, CA, USA), placed on a SPE manifold (Phenomenex), were used to concentrate the leaf surface extracts. The SPE cartridges were activated with 3 ml methanol and equilibrated with 3 ml water. Each leaf surface extract was passed through the cartridge by gravity, using a 25 ml polypropylene reservoir placed on top of the cartridge. The reservoir was washed with 3 ml water and the contents were passed through the cartridge, which was then dried under reduced pressure. 10 ml PP tubes were placed under the cartridges before these were eluted with 3 ml methanol. The eluates were evaporated in a TurboVap® 96 (Biotage, Uppsala, Sweden) at 50 °C with N2 gas for 30 min. Each residue was dissolved in 500 µl water and transferred to a glass HPLC vial for LC-MS/MS analysis. Of the extracts 20 µl was injected in the LC-MS/MS system.

Leaf tissue extraction:
The leaves used for the leaf surface extraction were flash frozen in liquid N2 and subsequently freeze-dried for 1 week under vacuum with a collector temperature of -55 °C (Labconco Free Zone® 12 liter Freeze Dry System). Of each leaf the dry weight was determined, and then ground into a fine powder, which was stored at -20 °C until PA analysis. Approximately 10 mg of the powdered plant material was extracted with 1 ml 2% formic acid solution in an Eppendorf tube. Heliotrine was added as internal standard to the extraction solvent at a concentration of 1 µg/ml. The tubes were placed on a shaker for 30 min. Solid plant material was removed by centrifugation at 2600 rpm for 10 min and filtered through a 0.2 µm nylon membrane (Acrodisc® 13 mm syringe filter, Pall Corp, Port Washington, NY, USA). An aliquot of the filtered solution (25 µl) was diluted with water (975 µl) and 5 µl was injected in the LC-MS/MS system.
Chromatography A Waters Acquity ultra performance liquid chromatographic system coupled to a Waters Quattro Premier XE tandem mass spectrometer (LC-MS/MS) (Waters, Milford, MA, USA) was used for PA analysis. Separation was achieved on a Waters BEH C18 UPLC column (150 x 2.1 mm, 1.7 µm) using a gradient of mobile phase A: 6 mM ammonium hydroxide and with mobile phase B: acetonitrile. The gradient profile was as follows: 0.0-1.0 min: isocratic hold at 100% A/0% B; 1.0 to 12.0 min: linear gradient to 50% A/50% B; 12.0-12.2 min: isocratic at 50%A/50% B; 12.2-12.4 min: linear gradient to 100% A/0% B, 12.2-15.0 min: isocratic hold at 100% A/0% B. The flow rate was 400 µl/min and the column temperature was kept constant at 50 ºC.
Mass spectrometry The source of the mass spectrometer was operated in positive electrospray mode, using the following instrumental settings: capillary voltage: 2.7 kV; cone voltage: 40 V; source temperature: 120 ºC; cone gas (N2) flow rate: 20 l/h; desolvation gas (N2) flow rate: 700 l/h; desolvation temperature: 400 ºC; collision gas (argon) pressure: 4.0*10^-3 mbar; resolution settings for HM1, LM1, HM2, LM2: 14.0 arbitrary units.
Data transformation Data were recorded in multiple monitoring mode (MRM) using per compound 2 selected precursor ions to product ion transitions. Data processing was conducted with MassLynx 4.1 software (Waters, Milford, MA, USA). No data deconvolution was applied nor a threshold for minimum peak area was defined, however data were smoothed (SG, 2x1) and checked for peak integration and r.t. compliance (± 0.1 min) with the predefined r.t. settings. Data were transferred to Excel, checked for general coherence, and for sensitivity and r.t. stability of the mixed standard solutions injected during the series. Noise level peaks or signals with abnormal ion ratios or deviating r.t. (± 0.03 min) were manually removed from the data set. For each compound the sum of the peak areas of the 2 transitions is reported. For a comparison of position (PAs on the leaf surface versus PAs in leaf tissue) for each compound the peak area needs to be divided by the peak area of the internal standard.
Metabolite identification 20 authetic PA standards were available for this study, representing most of the major PAs present in the Jacobaea extracts (MSI Level 1). Another 21 PAs were included in the analytical method, as they had been identified previously in Jacobaea and related species, on the basis of their retention time, molecular mass and fragmentation pattern and on comparison with literature data (MSI Level 2).
Source Name Organism Organism part Protocol REF Sample Name Sample location
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_004 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_005 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_006 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_007 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_008 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_009 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_010 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_013 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_014 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_015 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_016 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_017 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_018 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_019 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_020 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_022 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_023 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_024 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_025 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_026 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_027 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_028 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_029 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_030 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_031 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_032 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_033 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_034 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_035 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_036 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_037 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_038 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_040 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_041 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_042 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_043 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_100730_PAs_044 Leaf surface
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_006 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_008 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_009 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_010 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_011 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_012 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_013 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_016 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_017 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_018 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_020 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_021 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_022 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_023 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_024 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_025 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_026 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_027 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_028 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_031 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_032 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_034 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_035 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_036 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_037 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_038 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_039 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_040 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_041 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_042 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_043 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_044 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_046 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_047 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_048 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_049 Leaf tissue
Jacobaea F2 cross Jacobaea rosette leaf Sample collection P1_110513_PAs_050 Leaf tissue

Assay 

Assay file name: a_pas_leaf_surface_metabolite_profiling_mass_spectrometry.txt
Measurement: metabolite profiling
Technology: mass spectrometry
Platform: Quattro Premier XE (Waters)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
P1_100730_PAs_004 Extraction Concentration by SPE, dissolve in 500 µl water none 1_F2_60110_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 1_F2_60110_LS P1_100730_PAs_004.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_005 Extraction Concentration by SPE, dissolve in 500 µl water none 2_F2_60118_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 2_F2_60118_LS P1_100730_PAs_005.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_006 Extraction Concentration by SPE, dissolve in 500 µl water none 3_F2_60129_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 3_F2_60129_LS P1_100730_PAs_006.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_007 Extraction Concentration by SPE, dissolve in 500 µl water none 4_F2_60146_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 4_F2_60146_LS P1_100730_PAs_007.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_008 Extraction Concentration by SPE, dissolve in 500 µl water none 5_F2_60156_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 5_F2_60156_LS P1_100730_PAs_008.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_009 Extraction Concentration by SPE, dissolve in 500 µl water none 6_F2_60159_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 6_F2_60159_LS P1_100730_PAs_009.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_010 Extraction Concentration by SPE, dissolve in 500 µl water none 7_F2_60161_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 7_F2_60161_LS P1_100730_PAs_010.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_013 Extraction Concentration by SPE, dissolve in 500 µl water none 10_F2_60185_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 10_F2_60185_LS P1_100730_PAs_013.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_014 Extraction Concentration by SPE, dissolve in 500 µl water none 11_F2_60215_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 11_F2_60215_LS P1_100730_PAs_014.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_015 Extraction Concentration by SPE, dissolve in 500 µl water none 12_F2_60217_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 12_F2_60217_LS P1_100730_PAs_015.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_016 Extraction Concentration by SPE, dissolve in 500 µl water none 13_F2_60245_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 13_F2_60245_LS P1_100730_PAs_016.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_017 Extraction Concentration by SPE, dissolve in 500 µl water none 14_F2_60248_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 14_F2_60248_LS P1_100730_PAs_017.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_018 Extraction Concentration by SPE, dissolve in 500 µl water none 15_F2_60256_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 15_F2_60256_LS P1_100730_PAs_018.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_019 Extraction Concentration by SPE, dissolve in 500 µl water none 16_F2_60259_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 16_F2_60259_LS P1_100730_PAs_019.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_020 Extraction Concentration by SPE, dissolve in 500 µl water none 17_F2_60262_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 17_F2_60262_LS P1_100730_PAs_020.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_022 Extraction Concentration by SPE, dissolve in 500 µl water none 18_F2_60265_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 18_F2_60265_LS P1_100730_PAs_022.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_023 Extraction Concentration by SPE, dissolve in 500 µl water none 19_F2_60267_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 19_F2_60267_LS P1_100730_PAs_023.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_024 Extraction Concentration by SPE, dissolve in 500 µl water none 20_F2_60268_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 20_F2_60268_LS P1_100730_PAs_024.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_025 Extraction Concentration by SPE, dissolve in 500 µl water none 21_F2_60269_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 21_F2_60269_LS P1_100730_PAs_025.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_026 Extraction Concentration by SPE, dissolve in 500 µl water none 22_F2_60276_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 22_F2_60276_LS P1_100730_PAs_026.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_027 Extraction Concentration by SPE, dissolve in 500 µl water none 23_F2_70106_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 23_F2_70106_LS P1_100730_PAs_027.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_028 Extraction Concentration by SPE, dissolve in 500 µl water none 24_F2_70107_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 24_F2_70107_LS P1_100730_PAs_028.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_029 Extraction Concentration by SPE, dissolve in 500 µl water none 25_F2_70108_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 25_F2_70108_LS P1_100730_PAs_029.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_030 Extraction Concentration by SPE, dissolve in 500 µl water none 26_F2_70111_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 26_F2_70111_LS P1_100730_PAs_030.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_031 Extraction Concentration by SPE, dissolve in 500 µl water none 27_F2_70116_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 27_F2_70116_LS P1_100730_PAs_031.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_032 Extraction Concentration by SPE, dissolve in 500 µl water none 28_F2_70140_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 28_F2_70140_LS P1_100730_PAs_032.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_033 Extraction Concentration by SPE, dissolve in 500 µl water none 29_F2_70143_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 29_F2_70143_LS P1_100730_PAs_033.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_034 Extraction Concentration by SPE, dissolve in 500 µl water none 30_F2_70156_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 30_F2_70156_LS P1_100730_PAs_034.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_035 Extraction Concentration by SPE, dissolve in 500 µl water none 31_F2_70158_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 31_F2_70158_LS P1_100730_PAs_035.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_036 Extraction Concentration by SPE, dissolve in 500 µl water none 32_F2_70160_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 32_F2_70160_LS P1_100730_PAs_036.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_037 Extraction Concentration by SPE, dissolve in 500 µl water none 33_F2_70218_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 33_F2_70218_LS P1_100730_PAs_037.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_038 Extraction Concentration by SPE, dissolve in 500 µl water none 34_F2_70222_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 34_F2_70222_LS P1_100730_PAs_038.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_040 Extraction Concentration by SPE, dissolve in 500 µl water none 35_F2_70223_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 35_F2_70223_LS P1_100730_PAs_040.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_041 Extraction Concentration by SPE, dissolve in 500 µl water none 36_F2_70224_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 36_F2_70224_LS P1_100730_PAs_041.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_042 Extraction Concentration by SPE, dissolve in 500 µl water none 37_F2_70226_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 37_F2_70226_LS P1_100730_PAs_042.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_043 Extraction Concentration by SPE, dissolve in 500 µl water none 38_F2_70231_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 38_F2_70231_LS P1_100730_PAs_043.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_100730_PAs_044 Extraction Concentration by SPE, dissolve in 500 µl water none 39_F2_70238_LS Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 39_F2_70238_LS P1_100730_PAs_044.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_006 Extraction Concentration by SPE, dissolve in 500 µl water none 1_F2_60110_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 1_F2_60110_LT P1_110513_PAs_006.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_008 Extraction Concentration by SPE, dissolve in 500 µl water none 2_F2_60118_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 2_F2_60118_LT P1_110513_PAs_008.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_009 Extraction Concentration by SPE, dissolve in 500 µl water none 3_F2_60129_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 3_F2_60129_LT P1_110513_PAs_009.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_010 Extraction Concentration by SPE, dissolve in 500 µl water none 4_F2_60146_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 4_F2_60146_LT P1_110513_PAs_010.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_011 Extraction Concentration by SPE, dissolve in 500 µl water none 5_F2_60156_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 5_F2_60156_LT P1_110513_PAs_011.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_012 Extraction Concentration by SPE, dissolve in 500 µl water none 6_F2_60159_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 6_F2_60159_LT P1_110513_PAs_012.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_013 Extraction Concentration by SPE, dissolve in 500 µl water none 7_F2_60161_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 7_F2_60161_LT P1_110513_PAs_013.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_016 Extraction Concentration by SPE, dissolve in 500 µl water none 10_F2_60185_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 10_F2_60185_LT P1_110513_PAs_016.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_017 Extraction Concentration by SPE, dissolve in 500 µl water none 11_F2_60215_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 11_F2_60215_LT P1_110513_PAs_017.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_018 Extraction Concentration by SPE, dissolve in 500 µl water none 12_F2_60217_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 12_F2_60217_LT P1_110513_PAs_018.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_020 Extraction Concentration by SPE, dissolve in 500 µl water none 13_F2_60245_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 13_F2_60245_LT P1_110513_PAs_020.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_021 Extraction Concentration by SPE, dissolve in 500 µl water none 14_F2_60248_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 14_F2_60248_LT P1_110513_PAs_021.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_022 Extraction Concentration by SPE, dissolve in 500 µl water none 15_F2_60256_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 15_F2_60256_LT P1_110513_PAs_022.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_023 Extraction Concentration by SPE, dissolve in 500 µl water none 16_F2_60259_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 16_F2_60259_LT P1_110513_PAs_023.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_024 Extraction Concentration by SPE, dissolve in 500 µl water none 17_F2_60262_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 17_F2_60262_LT P1_110513_PAs_024.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_025 Extraction Concentration by SPE, dissolve in 500 µl water none 18_F2_60265_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 18_F2_60265_LT P1_110513_PAs_025.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_026 Extraction Concentration by SPE, dissolve in 500 µl water none 19_F2_60267_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 19_F2_60267_LT P1_110513_PAs_026.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_027 Extraction Concentration by SPE, dissolve in 500 µl water none 20_F2_60268_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 20_F2_60268_LT P1_110513_PAs_027.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_028 Extraction Concentration by SPE, dissolve in 500 µl water none 21_F2_60269_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 21_F2_60269_LT P1_110513_PAs_028.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_031 Extraction Concentration by SPE, dissolve in 500 µl water none 22_F2_60276_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 22_F2_60276_LT P1_110513_PAs_031.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_032 Extraction Concentration by SPE, dissolve in 500 µl water none 23_F2_70106_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 23_F2_70106_LT P1_110513_PAs_032.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_034 Extraction Concentration by SPE, dissolve in 500 µl water none 24_F2_70107_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 24_F2_70107_LT P1_110513_PAs_034.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_035 Extraction Concentration by SPE, dissolve in 500 µl water none 25_F2_70108_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 25_F2_70108_LT P1_110513_PAs_035.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_036 Extraction Concentration by SPE, dissolve in 500 µl water none 26_F2_70111_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 26_F2_70111_LT P1_110513_PAs_036.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_037 Extraction Concentration by SPE, dissolve in 500 µl water none 27_F2_70116_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 27_F2_70116_LT P1_110513_PAs_037.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_038 Extraction Concentration by SPE, dissolve in 500 µl water none 28_F2_70140_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 28_F2_70140_LT P1_110513_PAs_038.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_039 Extraction Concentration by SPE, dissolve in 500 µl water none 29_F2_70143_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 29_F2_70143_LT P1_110513_PAs_039.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_040 Extraction Concentration by SPE, dissolve in 500 µl water none 30_F2_70156_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 30_F2_70156_LT P1_110513_PAs_040.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_041 Extraction Concentration by SPE, dissolve in 500 µl water none 31_F2_70158_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 31_F2_70158_LT P1_110513_PAs_041.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_042 Extraction Concentration by SPE, dissolve in 500 µl water none 32_F2_70160_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 32_F2_70160_LT P1_110513_PAs_042.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_043 Extraction Concentration by SPE, dissolve in 500 µl water none 33_F2_70218_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 33_F2_70218_LT P1_110513_PAs_043.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_044 Extraction Concentration by SPE, dissolve in 500 µl water none 34_F2_70222_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 34_F2_70222_LT P1_110513_PAs_044.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_046 Extraction Concentration by SPE, dissolve in 500 µl water none 35_F2_70223_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 35_F2_70223_LT P1_110513_PAs_046.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_047 Extraction Concentration by SPE, dissolve in 500 µl water none 36_F2_70224_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 36_F2_70224_LT P1_110513_PAs_047.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_048 Extraction Concentration by SPE, dissolve in 500 µl water none 37_F2_70226_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 37_F2_70226_LT P1_110513_PAs_048.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_049 Extraction Concentration by SPE, dissolve in 500 µl water none 38_F2_70231_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 38_F2_70231_LT P1_110513_PAs_049.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_050 Extraction Concentration by SPE, dissolve in 500 µl water none 39_F2_70238_LT Chromatography Waters ACQUITY UPLC system ACQUITY UPLC BEH C18 (1.7 μm, 2.1 mm x 150 mm; Waters) reversed phase Mass spectrometry positive Waters Quattro Premier XE electrospray ionization triple quadrupole 39_F2_70238_LT P1_110513_PAs_050.raw.zip Data transformation Metabolite identification m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
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Aspera Download Details:

List of study files   Subset

File
audit
a_pas_leaf_surface_metabolite_profiling_mass_spectrometry.txt
s_PAs Leaf Surface.txt
m_pas_leaf_surface_metabolite_profiling_mass_spectrometry_v2_maf.tsv
P1_110513_PAs_010.raw.zip
P1_110513_PAs_021.raw.zip
P1_100730_PAs_027.raw.zip
P1_110513_PAs_050.raw.zip
P1_110513_PAs_043.raw.zip
P1_110513_PAs_036.raw.zip
P1_100730_PAs_018.raw.zip
P1_110513_PAs_009.raw.zip
P1_100730_PAs_033.raw.zip
P1_100730_PAs_024.raw.zip
P1_100730_PAs_026.raw.zip
P1_100730_PAs_042.raw.zip
P1_100730_PAs_005.raw.zip
P1_110513_PAs_042.raw.zip
P1_110513_PAs_035.raw.zip
P1_100730_PAs_035.raw.zip
P1_100730_PAs_040.raw.zip
P1_100730_PAs_014.raw.zip
P1_100730_PAs_025.raw.zip
P1_110513_PAs_016.raw.zip
P1_110513_PAs_034.raw.zip
P1_110513_PAs_018.raw.zip
P1_110513_PAs_023.raw.zip
P1_100730_PAs_004.raw.zip
P1_110513_PAs_038.raw.zip
P1_100730_PAs_015.raw.zip
P1_100730_PAs_017.raw.zip
P1_110513_PAs_008.raw.zip
P1_110513_PAs_046.raw.zip
P1_100730_PAs_036.raw.zip
P1_100730_PAs_037.raw.zip
P1_100730_PAs_043.raw.zip
P1_100730_PAs_030.raw.zip
P1_100730_PAs_010.raw.zip
P1_110513_PAs_041.raw.zip
P1_110513_PAs_049.raw.zip
P1_100730_PAs_029.raw.zip
P1_100730_PAs_031.raw.zip
P1_100730_PAs_009.raw.zip
P1_100730_PAs_044.raw.zip
P1_100730_PAs_020.raw.zip
P1_110513_PAs_020.raw.zip
P1_110513_PAs_028.raw.zip
P1_100730_PAs_034.raw.zip
P1_100730_PAs_019.raw.zip
P1_110513_PAs_026.raw.zip
P1_110513_PAs_040.raw.zip
P1_100730_PAs_038.raw.zip
P1_100730_PAs_008.raw.zip
P1_110513_PAs_048.raw.zip
P1_110513_PAs_011.raw.zip
P1_100730_PAs_007.raw.zip
P1_110513_PAs_039.raw.zip
P1_100730_PAs_023.raw.zip
P1_110513_PAs_012.raw.zip
P1_100730_PAs_013.raw.zip
P1_110513_PAs_031.raw.zip
metexplore_mapping.json
P1_110513_PAs_013.raw.zip
P1_100730_PAs_016.raw.zip
P1_100730_PAs_006.raw.zip
P1_100730_PAs_028.raw.zip
P1_110513_PAs_017.raw.zip
P1_110513_PAs_027.raw.zip
P1_110513_PAs_006.raw.zip
P1_100730_PAs_022.raw.zip
P1_110513_PAs_047.raw.zip
P1_110513_PAs_032.raw.zip
P1_110513_PAs_024.raw.zip
P1_110513_PAs_044.raw.zip
P1_100730_PAs_041.raw.zip
P1_110513_PAs_022.raw.zip
P1_110513_PAs_025.raw.zip
P1_100730_PAs_032.raw.zip
P1_110513_PAs_037.raw.zip
i_Investigation.txt

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Validations marked with (*) have been allowed by the MetaboLights Curators.
Click here for the detailed description of Validations.
Condition Status Description Requirement Group Message
PASSES Study Title MANDATORY STUDY OK
PASSES Study Description MANDATORY STUDY OK
PASSES Study text successfully parsed OPTIONAL STUDY OK
PASSES Study Contact(s) have listed email MANDATORY CONTACT OK
PASSES Sample(s) MANDATORY SAMPLES OK
PASSES Sample Name consistency check MANDATORY ASSAYS OK
PASSES Publication(s) associated with this Study MANDATORY PUBLICATION OK
PASSES Minimal Experimental protocol MANDATORY PROTOCOLS OK
PASSES Comprehensive Experimental protocol OPTIONAL PROTOCOLS OK
PASSES Extraction protocol description MANDATORY PROTOCOLS OK
PASSES Data transformation protocol description MANDATORY PROTOCOLS OK
PASSES Metabolite Identification protocol description MANDATORY PROTOCOLS OK
PASSES Mass spectrometry protocol description MANDATORY PROTOCOLS OK
PASSES Chromatography protocol description MANDATORY PROTOCOLS OK
PASSES Sample Collection protocol description MANDATORY PROTOCOLS OK
* PASSES Protocols text successfully parsed OPTIONAL PROTOCOLS Sample collection, contains characters that cannot be successfully parsed.
PASSES Organism name MANDATORY ORGANISM OK
PASSES Organism part MANDATORY ORGANISM OK
PASSES Study Factors MANDATORY FACTORS OK
PASSES Assay platform information OPTIONAL ASSAYS OK
PASSES Assay has raw files referenced MANDATORY FILES OK
PASSES Assay referenced raw files detection in filesystem MANDATORY FILES OK
PASSES Raw files in the Assay(s) have the correct format MANDATORY FILES OK
PASSES Assay(s) MANDATORY ASSAYS OK
PASSES All Assays have Metabolite Assignment File (MAF) referenced OPTIONAL FILES OK
PASSES Metabolite Assignment File (MAF) is present in Study folder MANDATORY FILES OK
PASSES Metabolite Assignment File (MAF) has correct format MANDATORY FILES OK
PASSES Metabolite Identification File (MAF) content MANDATORY FILES OK
PASSES ISA-Tab investigation file check MANDATORY ISATAB OK

Pathways - Assay 



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)