Day of experiment 4 18 26 34

Cs IR Average ±S.E Average ±S.E Average ±S.E Average ±S.E

AN (µmol m-2 sec-1) 6.810 0.841 9.120 0.665 7.247 0.506 6.475 0.584

gs (mol H2O m-2 sec-1) 0.078 0.014 0.127 0.019 0.147 0.021 0.118 0.014

Ψl (Mpa) -0.78 0.06 -0.67 0.03 -0.58 0.03 -0.51 0.03

π (mmol/kg) 468.90 26.56 458.50 12.83 426.00 14.41 452.74 16.09

Cs D      AN (µmol m-2 sec-1) 7.877 1.071 1.298 0.244 1.726 0.515 0.277 0.168

gs (mol H2O m-2 sec-1) 0.120 0.010 0.013 0.002 0.015 0.003 0.011 0.002

Ψl (Mpa) -0.82 0.04 -1.28 0.06 -1.22 0.09 -1.37 0.14

π (mmol/kg) 413.64 20.02 513.00 13.42 512.00 15.94 581.88 34.10

Sh IR

AN (µmol m-2 sec-1) 6.563 0.674 8.913 0.894 9.615 0.386 6.270 0.572

gs (mol H2O m-2 sec-1) 0.112 0.013 0.210 0.017 0.251 0.023 0.138 0.026

Ψl (Mpa) -0.85 0.03 -0.56 0.09 -0.48 0.03 -0.60 0.02

π (mmol/kg) 471.37 31.27 460.00 20.40 399.00 8.52 489.79 14.20

Sh D  AN (µmol m-2 sec-1) 6.893 1.277 1.927 0.715 1.190 0.339 0.238 0.217

gs (mol H2O m-2 sec-1) 0.149 0.023 0.019 0.007 0.013 0.004 0.008 0.001

Ψl (Mpa) -0.85 0.04 -1.38 0.04 -1.55 0.10 -2.12 0.14

π (mmol/kg) 421.07 33.56 494.00 18.92 592.00 23.78 635.27 10.97

Table S1. Volumetric soil water content of Cabernet Sauvignon (Cs) and Shiraz (Sh) irrigated (IR) vs. water deficit (D) treatment. Net assimilation (AN), stomatal conductance (gs), midday leaf water potential (Ψl) and Osmolality (π) were measured on days 4, 18, 26, and 34. Bolded figures represent significant (p < 0.05) difference from the IR treatment. Data represent means ± SE (n = 6).

A BGCMS

component1 component2 component3% of

variance

cumulative % of

variance

Quercitin -3.95851 Pro -4.30462 Quinate -4.58659 Component 1 29.24% 29.24%Galactinol 2.57526 Galactinol 2.20163 Threonate -3.68357 Component 2 28.33% 57.57%Ferulate -2.54666 Glycerate 1.98073 Quercitin -3.53322 Component 3 9.16% 66.73%Gly -2.43053 Erythritol 1.92399 Quinate 5-caffeoyl2.97729Quinate 5-caffeoyl-2.42916 Galactonate1.90908 Ethanolamine-2.6934Erythritol 2.1642 Glutarate 2 oxo1.58234 Butanoic acid, 4-amino-2.58983Galactonate-1.54042 Leucine -1.48341 Gly -2.39531Glycerate -1.53189 Quercitin -1.42335 Quinate, 1-caffeoyl-2.3623

Threonate 1.38622 Glucopyranose-2.36207LCMS Pro -2.28311component1 component2

Caffeoyl tartaric acid0.2402 Tartaric acid 0.1095% of

variance

cumulative % of

variance

Fragment of Caffeoyl tartaric acid 0.183 Citric acid 0.0135 Component 1 21.23% 21.23%2X Caffeoyl tartaric acid0.1683 Citric acid fragment-0.002 Component 2 15.84% 37.07%4-O-Caffeoylquinic acid -0.1818 Tryptophan -0.0315Quercetin-3-O-glucuronide0.1346 Coumarate 0.0246Rehmaionoside -0.1317 Catechin 0.0369

Table S2. Statistical data of the PCA (principle component analysis) of GC/MS and LC/MS. Loading (A) and % of variance explained (B) of the different components are presented. Data is based on Shiraz (Sh) and Cabernet sauvignon (Cs) in the Irrigated (IR) and dry (D) treatments across the 4th, 18th, 26th and 34th day of the experiment.

Table S4. Six network properties (number of nodes, number of edges, average nodal degree, network density, clustering coefficient, and network diameter calculated for the water deficit (D) and irrigated (IR) treatment networks of Cabernet Sauvignon (Cs) and Shiraz (Sh) and for their respective network unions, intersects, differences, and symmetric differences at critical thresholds for choosing significant correlations: q-value < 0.01 and r coefficient > 0.9.

number of nodes

number of edges average degree density cluster coefficient diameter

Cs D 79 979 24.78 0.32 0.86 7Cs IR 77 870 22.6 0.3 0.82 5Cs intersect 74 523 14.14 0.19 0.83 8Cs union 80 1326 33.15 0.42 0.72 5Cs symmetric difference 76 803 21.13 0.28 0.34 4Cs D difference (red edges) 70 456 11.54 0.15 0.3 9Cs IR difference (blue edges) 69 347 9.01 0.12 0.38 6Sh D 80 1944 48.6 0.62 0.99 2Sh IR 78 1352 34.67 0.45 0.87 4Sh intersect 72 1088 30.22 0.43 0.86 4Sh union 86 2208 51.25 0.6 0.8 3Sh symmetric difference 79 1120 28.35 0.36 0.34 3Sh D difference (red edges) 71 856 24.11 0.34 0.35 2Sh IR difference (blue edges) 70 264 7.54 0.11 0.15 5D symmetric difference 74 1163 31.43 0.43 0.57 3IR symmetric difference 77 1120 29.1 0.48 0.45 3

Metabolite Cs D difference degree netw_whole_degree ratio_differnce_div_wholeLeu 16 16 1Phe 2tms 1 1 1Trp 2 2 1Phenylalanine 1 1 1Tryptophan 1 1 1Gly 39 40 0.975Pro Co2 39 41 0.951219512Epigalocatechin 32 34 0.941176471Butanoate 2 4-dihydroxy- 3TMS 35 39 0.897435897Threonate 30 34 0.882352941Succinate 35 40 0.875Thr 3tms 34 39 0.871794872Glutarate 27 32 0.84375Thr 2tms 32 39 0.820512821Malonate.2 29 36 0.805555556Quercitin.2 4 5 0.8Glycolate 31 40 0.775Ala 3tms 3 4 0.75Asp 3tms 3 4 0.75Cinamate 30 40 0.75Quercitin.1 3 4 0.75Raffinose 14 19 0.736842105Pro 2tms 2 3 0.666666667Nicotinate 12 18 0.666666667Erythronate 4 6 0.666666667Glucopyranose 6 9 0.666666667Ferulate 26 40 0.65Quinate 5 8 0.625Fumarate 3 5 0.6Ribonate 3 5 0.6Epicatechin 3 5 0.6Phe 1tms 21 41 0.512195122Butanoate acid 4-amino- 3TMS 2 4 0.5Val 17 42 0.404761905Xylitol 16 40 0.4

Table S5. Ratios of the nodal degree of each metabolite between the treatment network intersects of the cultivars and the nodal degree of the corresponding metabolite in the respective complete treatment-specific network, i.e., for each cultivar and treatment individually. Table contains the two networks corresponding to the different p-value estimations: a) resulting from the cor.test function in R and b) empirical p-value calculations based on permutation tests.

Citrate 16 43 0.372093023Frucose BP 15 43 0.348837209Glycerate 2 6 0.333333333Erythritol 2 6 0.333333333Dehydroascorbate 15 45 0.333333333Quinate 1-caffeoyl-trans- 6TMS 14 43 0.325581395Galactinol 14 43 0.325581395Tartarate 14 44 0.318181818Phosphorate 13 42 0.30952381Asp 2tms 13 42 0.30952381Ala 2tms 13 43 0.302325581p-Glu 13 43 0.302325581Shikimate 13 43 0.302325581Fructose mp 13 43 0.302325581Glucose MP 13 43 0.302325581Inositol 13 43 0.302325581Ser 3tms 9 30 0.3Caffeate.1 12 40 0.3Sucrose 13 44 0.295454545Melibiose 13 44 0.295454545Caffeate.2 13 45 0.288888889Malate 12 42 0.285714286Glucose BP 12 42 0.285714286Quinate 5-caffeoyl- trans- 6TMS 12 43 0.279069767Rhamnose 12 45 0.266666667Ser 2tms 11 44 0.25galactonate 2 8 0.25Ethanolamine 3 12 0.25Glu 8 33 0.242424242Malonate.1 10 44 0.227272727Maleate 1 5 0.2Ribulose 6 31 0.193548387Gallic acid 3 16 0.1875Ascorbate 3 24 0.125

Metabolite Cs IR difference degree netw_whole_degree ratio_differnce_div_wholeLeu 1 1 1Trp 1 1 1Myricetin 3-O-glucuronide 1 1 1Ala 3tms 36 37 0.972972973Asp 3tms 34 35 0.971428571Erythronate 34 36 0.944444444Ribonate 21 23 0.913043478Glycerate 36 40 0.9Quercitin.1 9 10 0.9Gln 9 10 0.9Erythritol 27 31 0.870967742galactonate 38 44 0.863636364Fumarate 11 13 0.846153846Epicatechin 11 13 0.846153846Quercitin.2 5 6 0.833333333Maleate 15 19 0.789473684Quinate 11 14 0.785714286Butanoate acid 4-amino- 3TMS 7 9 0.777777778Ethanolamine 30 39 0.7692307692X Caffeyltartaric acid 3 4 0.75p-coumaric acid 3 4 0.75Glucopyranose 8 11 0.727272727Gallic acid 24 37 0.648648649Tartaric acid 3 5 0.6Threonate 5 9 0.555555556Gly 1 2 0.5Coumaroyltartaric acid 1 2 0.5Glutarate 4 9 0.444444444Ascorbate 16 37 0.432432432Phe 1tms 13 33 0.393939394Thr 3tms 3 8 0.375Ser 3tms 12 33 0.363636364Glu 13 38 0.342105263Butanoate 2 4-dihydroxy- 3TMS 2 6 0.333333333

Epigalocatechin 1 3 0.333333333Glycolate 4 13 0.307692308Ribulose 11 36 0.305555556Thr 2tms 3 10 0.3Malonate.2 3 10 0.3Cinamate 4 14 0.285714286Frucose BP 11 39 0.282051282Ala 2tms 11 41 0.268292683Val 9 34 0.264705882Phosphorate 10 39 0.256410256Malate 10 40 0.25Fructose mp 10 40 0.25Caffeoyl tartaric acid 1 4 0.25Melibiose 10 41 0.243902439Asp 2tms 9 38 0.236842105p-Glu 9 39 0.230769231Tartarate 9 39 0.230769231Glucose MP 9 39 0.230769231Inositol 9 39 0.230769231Quinate 5-caffeoyl- trans- 6TMS 9 40 0.225Ferulate 4 18 0.222222222Shikimate 8 38 0.210526316Glucose BP 8 38 0.210526316Sucrose 8 39 0.205128205Xylitol 6 30 0.2Caffeate.1 7 35 0.2Caffeate.2 8 40 0.2Quinate 1-caffeoyl-trans- 6TMS 7 36 0.194444444Citrate 6 33 0.181818182Galactinol 6 35 0.171428571Malonate.1 7 41 0.170731707Succinate 1 6 0.166666667Ser 2tms 6 39 0.153846154Rhamnose 6 39 0.153846154Nicotinate 1 7 0.142857143Dehydroascorbate 5 35 0.142857143

Metabolite Sh D difference degree netw_whole_degree ratio_differnce_div_wholeLeu 1 1 1Trp 1 1 1Myricetin 3-O-glucuronide 1 1 1Ala 3tms 36 37 0.972972973Asp 3tms 34 35 0.971428571Erythronate 34 36 0.944444444Ribonate 21 23 0.913043478Glycerate 36 40 0.9Quercitin.1 9 10 0.9Gln 9 10 0.9Erythritol 27 31 0.870967742galactonate 38 44 0.863636364Fumarate 11 13 0.846153846Epicatechin 11 13 0.846153846Quercitin.2 5 6 0.833333333Maleate 15 19 0.789473684Quinate 11 14 0.785714286Butanoate acid 4-amino- 3TMS 7 9 0.777777778Ethanolamine 30 39 0.7692307692X Caffeyltartaric acid 3 4 0.75p-coumaric acid 3 4 0.75Glucopyranose 8 11 0.727272727Gallic acid 24 37 0.648648649Tartaric acid 3 5 0.6Threonate 5 9 0.555555556Gly 1 2 0.5Coumaroyltartaric acid 1 2 0.5Glutarate 4 9 0.444444444Ascorbate 16 37 0.432432432Phe 1tms 13 33 0.393939394Thr 3tms 3 8 0.375Ser 3tms 12 33 0.363636364Glu 13 38 0.342105263Butanoate 2 4-dihydroxy- 3TMS 2 6 0.333333333Epigalocatechin 1 3 0.333333333

Glycolate 4 13 0.307692308Ribulose 11 36 0.305555556Thr 2tms 3 10 0.3Malonate.2 3 10 0.3Cinamate 4 14 0.285714286Frucose BP 11 39 0.282051282Ala 2tms 11 41 0.268292683Val 9 34 0.264705882Phosphorate 10 39 0.256410256Malate 10 40 0.25Fructose mp 10 40 0.25Caffeoyl tartaric acid 1 4 0.25Melibiose 10 41 0.243902439Asp 2tms 9 38 0.236842105p-Glu 9 39 0.230769231Tartarate 9 39 0.230769231Glucose MP 9 39 0.230769231Inositol 9 39 0.230769231Quinate 5-caffeoyl- trans- 6TMS 9 40 0.225Ferulate 4 18 0.222222222Shikimate 8 38 0.210526316Glucose BP 8 38 0.210526316Sucrose 8 39 0.205128205Xylitol 6 30 0.2Caffeate.1 7 35 0.2Caffeate.2 8 40 0.2Quinate 1-caffeoyl-trans- 6TMS 7 36 0.194444444Citrate 6 33 0.181818182Galactinol 6 35 0.171428571Malonate.1 7 41 0.170731707Succinate 1 6 0.166666667Ser 2tms 6 39 0.153846154Rhamnose 6 39 0.153846154Nicotinate 1 7 0.142857143Dehydroascorbate 5 35 0.142857143

Metabolite Sh IR difference degree netw_whole_degree ratio_differnce_div_wholeGlu 52 52 1Gallic acid 46 46 1Glutarate 16 16 1Quercitin.2 48 48 1Epigallocatechin 1 1 1Rehmaionoside 1 1 1Pro 1tms 49 50 0.98Pro 2tms 44 45 0.977777778Caffeate.1 20 49 0.408163265Thr 3tms 3 17 0.176470588Butanoate acid 4-amino- 3TMS 3 17 0.176470588Butanoate 2 4-dihydroxy- 3TMS 3 19 0.157894737Leu 4 26 0.153846154Ala 3tms 2 14 0.142857143Malonate.2 2 14 0.142857143Asp 3tms 3 22 0.136363636Asp 2tms 2 15 0.133333333Erythronate 2 15 0.133333333Pro Co2 2 15 0.133333333Tartarate 6 48 0.125Inositol 6 48 0.125Malate 6 49 0.12244898Citrate 6 49 0.12244898Fructose mp 6 49 0.12244898Frucose BP 6 49 0.12244898Quinate 1-caffeoyl-trans- 6TMS 6 49 0.12244898Galactinol 6 49 0.12244898Gln 6 50 0.12Trp 6 51 0.117647059p-Glu 5 47 0.106382979Raffinose 5 47 0.106382979Val 2 19 0.105263158Ser 3tms 2 19 0.105263158Ascorbate 2 19 0.105263158Ala 2tms 5 48 0.104166667

Ser 2tms 5 48 0.104166667Phosphorate 5 48 0.104166667Ribonate 5 48 0.104166667Quinate 5 48 0.104166667Glucose MP 5 48 0.104166667galactonate 5 48 0.104166667Sucrose 5 48 0.104166667Malonate.1 5 49 0.102040816Glycerate 5 49 0.102040816Erythritol 5 49 0.102040816Phe 1tms 5 49 0.102040816Threonate 5 49 0.102040816Phe 2tms 5 49 0.102040816Rhamnose 5 49 0.102040816Xylitol 5 49 0.102040816Shikimate 5 49 0.102040816Glucose BP 5 49 0.102040816Epicatechin 5 49 0.102040816Dehydroascorbate 5 50 0.1Maleate 5 52 0.096153846Quercitin.1 1 11 0.090909091Nicotinate 3 34 0.088235294Caffeate.2 4 46 0.086956522Melibiose 4 46 0.086956522Thr 2tms 4 47 0.085106383Succinate 4 47 0.085106383Glucopyranose 4 47 0.085106383Fumarate 1 12 0.083333333Epigalocatechin 4 48 0.083333333Ferulate 1 12 0.083333333Gly 4 49 0.081632653Ethanolamine 1 13 0.076923077Ribulose 3 40 0.075Glycolate 3 45 0.066666667Cinamate 3 46 0.065217391

Sh D Sh IRMetabolite degree avg.cor Metabolite degree avg.corQuinate 5-caffeoyl- trans- 6TMS 62 0.06226587 Glu 52 0.12587012Quercitin.1 52 0.05903345 Pro 1tms 49 0.129765Fumarate 51 0.05102432 Quercitin.2 48 0.1596901Ferulate 51 0.06130176 Gallic acid 46 0.13924238Ala 3tms 50 0.11244318 Pro 2tms 44 0.11307981Ethanolamine 50 0.07522441 Caffeate.1 20 0.12499866Malonate.2 49 0.24227439 Glutarate 16 0.17122944Erythronate 49 0.05526726 Malate 6 0.12408563Thr 3tms 48 0.05513972 Tartarate 6 0.12825442Asp 2tms 48 0.05676588 Citrate 6 0.12854764Butanoate acid 4-amino- 3TMS 48 0.0829453 Fructose mp 6 0.12653693Pro Co2 48 0.0923473 Frucose BP 6 0.12526971Butanoate 2 4-dihydroxy- 3TMS 46 0.11613518 Inositol 6 0.12584834Ser 3tms 45 0.05059357 Quinate 1-caffeoyl-trans- 6TMS 6 0.12451165Ascorbate 45 0.05423315 Galactinol 6 0.14770753Val 44 0.06314082 Gln 6 0.12983655Asp 3tms 42 0.05041761 Trp 6 0.17427464Leu 39 0.08165534 Ala 2tms 5 0.12718182Nicotinate 31 0.10026718 Malonate.1 5 0.13451993Ribulose 25 0.05365605 Ser 2tms 5 0.13114208Caffeate.2 20 0.0520267 Phosphorate 5 0.12773126Melibiose 20 0.05452244 Maleate 5 0.11495961Glycolate 20 0.12026795 Glycerate 5 0.12274045Ala 2tms 19 0.0526759 Erythritol 5 0.15480317Ser 2tms 19 0.04955022 p-Glu 5 0.13068914Phosphorate 19 0.05340088 Phe 1tms 5 0.13102676Thr 2tms 19 0.05220348 Threonate 5 0.13389881Succinate 19 0.22365364 Phe 2tms 5 0.153529p-Glu 19 0.05511014 Rhamnose 5 0.12392502Tartarate 19 0.05401784 Xylitol 5 0.12127716Ribonate 19 0.05391948 Ribonate 5 0.13005639Cinamate 19 0.05484098 Shikimate 5 0.12065132

Table S6. Metabolites (nodes) and corresponding nodal degrees in descending order and according to cultivar [Cabernet Sauvignon (Cs) and Shiraz (Sh)] and treatment [water deficit (D) and irrigated (IR)]. Average r coefficient of nodes vs. the physiological traits is also shown. Colors in central column represent the four quartiles of nodal degree distribution. Nodes that shifted their nodal degrees significantly, i.e., from the first to fourth quartiles and vice versa, from one treatment to another are highlighted.

Glucopyranose 19 0.05140201 Dehydroascorbate 5 0.12812408Quinate 19 0.05227553 Quinate 5 0.1297965Glucose MP 19 0.05511469 Glucose MP 5 0.12566727galactonate 19 0.05615504 Glucose BP 5 0.12527041Inositol 19 0.05513831 galactonate 5 0.1277584Sucrose 19 0.05443623 Sucrose 5 0.12561692Raffinose 19 0.06127627 Epicatechin 5 0.12745282Malonate.1 18 0.04995755 Raffinose 5 0.12551583Glycerate 18 0.05408568 Leu 4 0.12209132Malate 18 0.05596343 Thr 2tms 4 0.11081089Erythritol 18 0.12085232 Succinate 4 0.14136362Threonate 18 0.1046424 Glucopyranose 4 0.13797819Rhamnose 18 0.0526457 Caffeate.2 4 0.13775291Xylitol 18 0.053217 Melibiose 4 0.13735788Shikimate 18 0.05333814 Epigalocatechin 4 0.14117371Citrate 18 0.05863215 Gly 4 0.08423Fructose mp 18 0.05728326 Nicotinate 3 0.11660998Frucose BP 18 0.05721653 Thr 3tms 3 0.09330151Glucose BP 18 0.05495495 Butanoate 2 4-dihydroxy- 3TMS 3 0.09122787Quinate 1-caffeoyl-trans- 6TMS 18 0.05478075 Asp 3tms 3 0.15350561Epicatechin 18 0.05215188 Butanoate acid 4-amino- 3TMS 3 0.07584526Epigalocatechin 18 0.14004895 Ribulose 3 0.15049785Galactinol 18 0.04689746 Cinamate 3 0.10630946Phe 1tms 17 0.04869179 Glycolate 3 0.11443915Phe 2tms 17 0.04871421 Val 2 0.1556201Dehydroascorbate 17 0.04996442 Ala 3tms 2 0.07799629Gly 17 0.05690613 Ser 3tms 2 0.15117969Gln 17 0.04346901 Malonate.2 2 0.08168919Maleate 15 0.05534009 Asp 2tms 2 0.14853377Trp 15 0.05244743 Erythronate 2 0.14626181Caffeate.1 14 0.31393589 Pro Co2 2 0.10838478Phenylalanine 1 0.5818924 Ascorbate 2 0.14845795Coumaroyltartaric acid 1 0.59858854 Fumarate 1 0.15842851kaempferol hexoside 1 0.25889668 Quercitin.1 1 0.17031389Quercetin-3-O-galactoside 1 0.44846633 Ethanolamine 1 0.16623241Isorhamnetin glucuronide 1 0.45487459 Ferulate 1 0.16066451Tryptophan 1 0.59622592 Epigallocatechin 1 0.26425013

Rehmaionoside 1 0.28139648

Cs D Cs IRMetabolite degree avg r coef of physiological trait Metabolite degree avg r coef of physiological traitPro Co2 39 0.31375673 galactonate 38 0.133322766Gly 39 0.279860801 Glycerate 36 0.137643746Succinate 35 0.268960677 Ala 3tms 36 0.133663656Butanoate 2 4-dihydroxy- 3TMS35 0.293152269 Asp 3tms 34 0.172272637Thr 3tms 34 0.306195625 Erythronate 34 0.132785787Thr 2tms 32 0.270489457 Ethanolamine 30 0.140142782Epigalocatechin 32 0.274712448 Erythritol 27 0.157652345Glycolate 31 0.283428617 Gallic acid 24 0.155052733Threonate 30 0.164329347 Ribonate 21 0.111631207Cinamate 30 0.307895801 Ascorbate 16 0.130030891Malonate.2 29 0.306793051 Maleate 15 0.129501165Glutarate 27 0.159079385 Phe 1tms 13 0.125157895Ferulate 26 0.290857438 Glu 13 0.192429345Phe 1tms 21 0.333006415 Ser 3tms 12 0.122290355Val 17 0.315975203 Ala 2tms 11 0.139680368Leu 16 0.364250076 Fumarate 11 0.136089371Xylitol 16 0.25435886 Ribulose 11 0.135485677Citrate 16 0.276473838 Quinate 11 0.132900468Dehydroascorbate 15 0.244227584 Frucose BP 11 0.142730277Frucose BP 15 0.267469605 Epicatechin 11 0.138202052Tartarate 14 0.252878153 Phosphorate 10 0.140853295Quinate 1-caffeoyl-trans- 6TMS14 0.269308437 Malate 10 0.141639178Galactinol 14 0.265816553 Fructose mp 10 0.145151992Raffinose 14 0.327013188 Melibiose 10 0.137069601Ala 2tms 13 0.25856063 Val 9 0.119840579Phosphorate 13 0.261901065 Asp 2tms 9 0.137167449Asp 2tms 13 0.264359629 p-Glu 9 0.138168806p-Glu 13 0.263360966 Tartarate 9 0.138132863Shikimate 13 0.252117438 Glucose MP 9 0.139313578Fructose mp 13 0.263298058 Inositol 9 0.138580823Glucose MP 13 0.250198074 Quercitin.1 9 0.143554365Inositol 13 0.257333921 Gln 9 0.215778821Caffeate.2 13 0.239620661 Quinate 5-caffeoyl- trans- 6TMS9 0.14524297

Sucrose 13 0.250391839 Shikimate 8 0.139209046Melibiose 13 0.229601047 Glucopyranose 8 0.148851481Nicotinate 12 0.264519298 Glucose BP 8 0.140123085Malate 12 0.260994506 Caffeate.2 8 0.133352347Rhamnose 12 0.235940204 Sucrose 8 0.137559513Glucose BP 12 0.228895084 Malonate.1 7 0.136675224Caffeate.1 12 0.24738193 Butanoate acid 4-amino- 3TMS7 0.244355088Quinate 5-caffeoyl- trans- 6TMS12 0.257595469 Caffeate.1 7 0.17018952Ser 2tms 11 0.218161629 Quinate 1-caffeoyl-trans- 6TMS7 0.15718544Malonate.1 10 0.227673391 Ser 2tms 6 0.137487389Ser 3tms 9 0.2544243 Rhamnose 6 0.139828306Glu 8 0.225286763 Xylitol 6 0.139783383Ribulose 6 0.148713298 Citrate 6 0.154576723Glucopyranose 6 0.214669585 Galactinol 6 0.16377873Quinate 5 0.107074164 Threonate 5 0.142641434Erythronate 4 0.166029485 Dehydroascorbate 5 0.176746024Quercitin.2 4 0.102037932 Quercitin.2 5 0.136913144Fumarate 3 0.152208062 Cinamate 4 0.239971285Ala 3tms 3 0.344951419 Glycolate 4 0.237383628Asp 3tms 3 0.116779924 Glutarate 4 0.12269868Ribonate 3 0.083193651 Ferulate 4 0.210326058Ascorbate 3 0.160389171 Thr 2tms 3 0.221824977Gallic acid 3 0.121274132 Thr 3tms 3 0.212842923Epicatechin 3 0.100849161 Malonate.2 3 0.22694408Quercitin.1 3 0.101952216 Tartaric acid 3 0.169449542Ethanolamine 3 0.161538397 2X Caffeyltartaric acid 3 0.152949149Pro 2tms 2 0.366564917 p-coumaric acid 3 0.180030285Glycerate 2 0.086271683 Butanoate 2 4-dihydroxy- 3TMS2 0.099753082Erythritol 2 0.165675142 Leu 1 0.244112163Butanoate acid 4-amino- 3TMS2 0.188408833 Nicotinate 1 0.250329796galactonate 2 0.07808593 Succinate 1 0.249657444Trp 2 0.365247196 Epigalocatechin 1 0.117806839Maleate 1 0.101928117 Gly 1 0.098174262Phe 2tms 1 0.317623632 Trp 1 0.132487341Phenylalanine 1 0.537664865 Coumaroyltartaric acid 1 0.165297146Tryptophan 1 0.511616501 Caffeoyl tartaric acid 1 0.154818511

Myricetin 3-O-glucuronide1 0.213111755