#METABOLOMICS WORKBENCH CCNR_Lab_20230221_131943 DATATRACK_ID:3759 STUDY_ID:ST002493 ANALYSIS_ID:AN004091 VERSION 1 CREATED_ON 02-27-2023 #PROJECT PR:PROJECT_TITLE Periodic Table of Plants PR:PROJECT_TYPE MS Untargeted Metabolomics PR:PROJECT_SUMMARY The goal of this study was to use metabolomics as a platform to elucidate the PR:PROJECT_SUMMARY chemical composition of plants in order to increase their resolution and in turn PR:PROJECT_SUMMARY use the identified chemicals to reveal potential health impacts. PR:INSTITUTE Northeastern University; Massachusets Institute of Technology PR:DEPARTMENT Department of Physics PR:LABORATORY BarabasiLab PR:LAST_NAME Barabasi PR:FIRST_NAME Albert-Laszlo PR:ADDRESS 177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA PR:EMAIL ccnrad@gmail.com PR:PHONE 6173734071 PR:FUNDING_SOURCE Rockefeller Foundation PR:DOI http://dx.doi.org/10.21228/M8QH77 #STUDY ST:STUDY_TITLE Composition of raw plant-based food items Pilot Study ST:STUDY_TYPE Composition of food ST:STUDY_SUMMARY The goal of this pilot study was to be a preliminary metabolomics study on the ST:STUDY_SUMMARY platforms used to elucidate the chemical composition of plants in order to ST:STUDY_SUMMARY increase their resolution and in turn use the identified chemicals to reveal ST:STUDY_SUMMARY potential health impacts. In this pilot we focused on 6 food items: apple, ST:STUDY_SUMMARY basil, lettuce, strawberry, tomato, and garlic. ST:INSTITUTE Northeastern University; Massachusets Institute of Technology ST:DEPARTMENT Department of Physics ST:LABORATORY BarabasiLab ST:LAST_NAME Barabasi ST:FIRST_NAME Albert-Laszlo ST:ADDRESS 177 Huntington Ave, 11th Floor, Boston, MA, 02115, USA ST:EMAIL ccnrad@gmail.com ST:PHONE 6173734071 ST:SUBMIT_DATE 2023-02-21 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Malus domestica/Solanum lycopersicum/Lactuca sativa/Fragaria x ananassa/Allium SU:SUBJECT_SPECIES sativum/Ocimum basilicum #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - A1 Species:Apple | Variety:Gala SUBJECT_SAMPLE_FACTORS - B1 Species:Basil | Variety:Sweet SUBJECT_SAMPLE_FACTORS - G1 Species:Garlic | Variety:Softneck SUBJECT_SAMPLE_FACTORS - L1 Species:Lettuce | Variety:Iceberg SUBJECT_SAMPLE_FACTORS - S1 Species:Strawberry | Variety:Honeoye SUBJECT_SAMPLE_FACTORS - T1 Species:Tomato | Variety:Globe type #COLLECTION CO:COLLECTION_SUMMARY Metabolomics experiments were performed on 6 food items collected from Stop & CO:COLLECTION_SUMMARY Shop. The six food items were apple, basil, garlic, lettuce, strawberry, and CO:COLLECTION_SUMMARY tomato for the analysis. CO:SAMPLE_TYPE Plant #TREATMENT TR:TREATMENT_SUMMARY Since we bought the plant-based food items from a local grocery store, the only TR:TREATMENT_SUMMARY treatment prior to metabolomics analysis would be those performed by the TR:TREATMENT_SUMMARY distribution pipeline to get the items to the grocery store. We did not perform TR:TREATMENT_SUMMARY any treatments of our own prior to metabolomics analysis. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY After purchase the items are directly taken into a humidity-controlled room and SP:SAMPLEPREP_SUMMARY exposure to light was minimized. The foods are prepared following how they are SP:SAMPLEPREP_SUMMARY commonly eaten; for example, apples cores are removed. Food items are rinsed SP:SAMPLEPREP_SUMMARY with water if the consumed part is exposed; for example, apples are washed. The SP:SAMPLEPREP_SUMMARY edible parts are sliced and chopped into small 1 cm^3 pieces with a knife on a SP:SAMPLEPREP_SUMMARY glass cutting board. This process is repeated for all six items. About 120 g of SP:SAMPLEPREP_SUMMARY each item are frozen at -80C for 16 hrs and after transferred into a freeze SP:SAMPLEPREP_SUMMARY dryer (Catalog No. 10-269-56B from LabConco/Fisher) and a dark room for 24 hrs. SP:SAMPLEPREP_SUMMARY Afterwards the pieces are put into a coffee grinder (Kitchen Aid, 170W, Model SP:SAMPLEPREP_SUMMARY No. BCG111OBO) and pulverized to yield a fine powder. The powder is stored at SP:SAMPLEPREP_SUMMARY -80C and 200 mg is shipped in argon filled vials under dry ice to the SP:SAMPLEPREP_SUMMARY metabolomics center. Only one sample of each food items was sent. #CHROMATOGRAPHY CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex PFP (100 x 2.1mm,2.6um) CH:COLUMN_TEMPERATURE 40C CH:FLOW_GRADIENT 0 min 7% (B), 0–4.5 min to 7%-20% (B), 4.5–7 min to 20%-100% (B), 7–8 min CH:FLOW_GRADIENT to 100%-7% (B), 8–10 min 7% (B) CH:FLOW_RATE 0.4mL/min CH:SOLVENT_A 100% water; 0.1% formic Acid CH:SOLVENT_B 100% acetonitrile; 0.1% formic Acid CH:CHROMATOGRAPHY_TYPE Normal phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:MS_COMMENTS Additional information is attached in the associated files. MS:ION_MODE NEGATIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak intensity MS_METABOLITE_DATA_START Samples A1 B1 G1 L1 S1 T1 Factors Species:Apple | Variety:Gala Species:Basil | Variety:Sweet Species:Garlic | Variety:Softneck Species:Lettuce | Variety:Iceberg Species:Strawberry | Variety:Honeoye Species:Tomato | Variety:Globe type 10-Hydroxy-2-decenoic acid 5045.0000 466579.0000 5718.0000 797303.0000 4683.0000 6285.0000 12(13)-Epoxy-9Z-octadecenoic acid 3017715.0000 1933820.0000 5551143.0000 18300176.0000 1866676.0000 19535578.0000 1_2-Dilinolenoyl-sn-glycero-3-phosphoethanolamine 311023.0000 667779.0000 13313.0000 3812290.0000 1568490.0000 232199.0000 1_2-hydroxyfluorene-d9 iSTD 47546.0000 40998.0000 22524.0000 18594.0000 33893.0000 1_3-Cyclohexanedicarboxylic acid 19755.0000 51608.0000 15381.0000 501092.0000 18726.0000 586070.0000 1_4-D-Xylobiose 5577704.0000 37055.0000 317707.0000 709733.0000 2110398.0000 19204.0000 14-O-Acetyldaunomycinone 41.0000 2673733.0000 41.0000 4675.0000 41.0000 41.0000 16-Hydroxyhexadecanoic acid 370646.0000 1342210.0000 190179.0000 3174834.0000 114391.0000 693351.0000 1_Apigenin-d5 iSTD 39150564.0000 24620538.0000 39049616.0000 27748554.0000 29524190.0000 33729292.0000 1_(beta)-Epigallocatechin Gallate-d3/d4 iSTD 3186749.0000 2905585.0000 2079940.0000 2569029.0000 2200772.0000 2254204.0000 1_Betulinic acid-d3 iSTD 4295771.0000 2747654.0000 2843653.0000 1703095.0000 1580291.0000 4286554.0000 1_CUDA iSTD 71321296.0000 45662116.0000 105638496.0000 68089656.0000 57577464.0000 74887856.0000 1_Daidzein-d4 iSTD 25674690.0000 12255069.0000 24647924.0000 22238726.0000 15726442.0000 17763734.0000 1_Genistein-d4 iSTD 34465540.0000 22682664.0000 33492290.0000 27219686.0000 25959362.0000 29032828.0000 1_Hippuric acid-d5 iSTD 438536224.0000 502476320.0000 246396032.0000 497840864.0000 299128512.0000 393887776.0000 1-O-[(2alpha_3beta_5xi_6beta_9xi_18xi)-2_3_6_23-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose 9969.0000 8027534.0000 9969.0000 9969.0000 201539.0000 9969.0000 1-O-[(2alpha_3beta_5xi_9xi_18xi)-2_3_23-Trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose 18106.0000 940658.0000 18106.0000 18106.0000 528383.0000 18106.0000 1-Oleoyl-sn-glycero-3-phosphocholine 550383.0000 6273060.0000 15838603.0000 4934481.0000 4105095.0000 1511585.0000 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine 4686972.0000 647668.0000 6459178.0000 3321563.0000 1171871.0000 2241619.0000 1-Pentadecanoyl-sn-glycero-3-phosphocholine 34433.0000 105626.0000 460082.0000 2079537.0000 44442.0000 262967.0000 1_Quercetin-d3 iSTD 103193064.0000 74680000.0000 103294832.0000 88056744.0000 81598264.0000 92399472.0000 (1R_3R_4S_5R)-1_3_4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 9736437.0000 5939.0000 455879.0000 1601488.0000 111.0000 1598983.0000 1_Reserpine-d9 iSTD 92792.0000 37576.0000 83567.0000 33315.0000 77685.0000 64597.0000 (1S_4aR_6aS_6bR_9R_10R_11R_12aR_14bS)-1_10_11-trihydroxy-9-(hydroxymethyl)-2_2_6a_6b_9_12a-hexamethyl-1_3_4_5_6_6a_7_8_8a_10_11_12_13_14b-tetradecahydropicene-4a-carboxylic acid 65226.0000 4093873.0000 290.0000 290.0000 143343.0000 290.0000 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 939344.0000 4231932.0000 1451803.0000 4103726.0000 377880.0000 2806256.0000 1_trans-Cinnamic Acid-d5 iSTD 157854.0000 42771.0000 184565.0000 149315.0000 334258.0000 155779.0000 1_trans-Resveratrol-d4 iSTD 4018092.0000 2544940.0000 3702627.0000 3360549.0000 2701214.0000 3089124.0000 2_2-Dimethylglutaric acid 62093.0000 266956.0000 1926.0000 1660318.0000 82047.0000 708711.0000 2-(2-Hydroxyethoxy)phenol 86867.0000 18730160.0000 603.0000 2012192.0000 63919.0000 658763.0000 2-(3_5-dihydroxy-4-methoxyphenyl)-5_7-dihydroxy-3-[(2S_3R_4R_5R_6S)-3_4_5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 569633.0000 250021.0000 680.0000 3581.0000 232407.0000 342455.0000 2^_4^_6^-Trihydroxydihydrochalcone 456.0000 456.0000 456.0000 2216622.0000 456.0000 456.0000 2_4-Dichlorobenzoic acid 187.0000 276398.0000 187.0000 1644689.0000 195384.0000 5198.0000 2_4-Di-tert-butylphenol 3872.0000 2935651.0000 3872.0000 67242.0000 3872.0000 3872.0000 2^_5^-Dihydroxy-4-methoxychalcone 7711.0000 2254704.0000 6577.0000 257.0000 5991.0000 4383.0000 2_5-Dihydroxybenzaldehyde 1441301.0000 15831109.0000 7301.0000 574020.0000 957107.0000 825669.0000 2-cis-4-trans-Abscisic acid 575173.0000 38729.0000 116473.0000 54104.0000 268421.0000 120351.0000 2-Furanpropanoic acid_ 3-carboxy-4-methyl-5-propyl- 40601.0000 3059150.0000 99.0000 850962.0000 987005.0000 1942765.0000 (.+/-.)-2-Hydroxyisocaproic acid 151160.0000 4801717.0000 171775.0000 3631952.0000 1092543.0000 38909.0000 2-Hydroxymyristic acid 5497362.0000 34.0000 2638.0000 7097.0000 3144.0000 34.0000 2-Hydroxypalmitic acid 11445055.0000 71759.0000 114318.0000 56813.0000 117544.0000 181796.0000 2-Isopropylmalic acid 444357.0000 6613436.0000 3469604.0000 1135886.0000 2189234.0000 18828696.0000 2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine 10050832.0000 427071.0000 13756539.0000 3564701.0000 4116148.0000 3955419.0000 (2-oxo-2_3-dihydro-1H-indol-3-yl)acetic acid 6138.0000 128.0000 128.0000 128.0000 11806.0000 780247.0000 2-Propylglutaric acid 170594.0000 592916.0000 230912.0000 323112.0000 331415.0000 1976521.0000 (2R_3R_4R_6aR_6bS_8aR_14bR)-2_3_12-trihydroxy-4_6a_6b_11_11_14b-hexamethyl-8a-[(2S_3R_4S_5S_6R)-3_4_5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1_2_3_4a_5_6_7_8_9_10_12_12a_14_14a-tetradecahydropicene-4-carboxylic acid 89.0000 22711996.0000 89.0000 89.0000 89.0000 89.0000 (2R_3R_4S_5S_6R)-2-octoxy-6-[[(2S_3R_4S_5R)-3_4_5-trihydroxyoxan-2-yl]oxymethyl]oxane-3_4_5-triol 1320729.0000 70.0000 70.0000 70.0000 70.0000 70.0000 [(2S_3R_4S_5S_6R)-6-[[(2R_3R_4R_5R_6S)-3-[(2S_3R_4R)-3_4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4_5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3_4_5-trihydroxyoxan-2-yl]oxy-2-(3_4-dihydroxyphenyl)-5_7-dihydroxychromen-4-one 4336.0000 434.0000 434.0000 434.0000 434.0000 13735460.0000 (2S_3S_4S_5R_6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3_4_5-trihydroxyoxane-2-carboxylic acid 772206.0000 870878.0000 320.0000 320.0000 4803529.0000 536929.0000 3-[(2S_3R_4S_5S_6R)-4_5-dihydroxy-6-(hydroxymethyl)-3-[(2S_3R_4S_5R)-3_4_5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5_7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 25609.0000 4612636.0000 772.0000 772.0000 92553.0000 772.0000 3^_4^_5_7-Tetrahydroxy-3-methoxyflavone 84.0000 84.0000 84.0000 84.0000 84.0000 84.0000 3_4-Dimethoxy-2^-hydroxy-5^-methylchalcone 289.0000 988044.0000 289.0000 289.0000 289.0000 289.0000 3_5_7_3^_4^-Pentahydroxyflavanone 33222.0000 130.0000 5491.0000 130.0000 335203.0000 130.0000 3_5-Dihydroxybenzoic acid 182596.0000 2047948.0000 151615.0000 475784.0000 976365.0000 206631.0000 3^_5^-Dimethoxy-3_5_7_4^-tetrahydroxyflavone 17491.0000 210.0000 210.0000 210.0000 210.0000 3822.0000 3_7-Dihydroxy-3^_4^-dimethoxyflavone 118345.0000 26649100.0000 30250.0000 606154.0000 220265.0000 21794.0000 3.alpha.-Mannobiose 2444098.0000 135357.0000 588199.0000 390501.0000 1416069.0000 199758.0000 3-Cyclopentene-1-octanoic acid_ 2-(3-hydroxy-1-penten-1-yl)-5-oxo- 18505.0000 881145.0000 48592.0000 2266033.0000 273262.0000 599687.0000 3-Hydroxy-3^_4^-dimethoxyflavone 95.0000 1323019.0000 95.0000 3453.0000 95.0000 95.0000 3-Hydroxybenzaldehyde 174420.0000 926022.0000 121757.0000 203507.0000 1249164.0000 253243.0000 3-O-Feruloylquinic acid 936644.0000 18.0000 28725.0000 68641.0000 202089.0000 737178.0000 3-phenyl-2-[(2S_3R_4S_5S_6R)-3_4_5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid 119641.0000 230533.0000 956.0000 12036.0000 322186.0000 3122577.0000 4^_5_7-Trihydroxy 3_6_8-trimethoxyflavone 155067.0000 19629200.0000 25862.0000 562948.0000 121538.0000 10912.0000 4_5-Dicaffeoylquinic acid 1917037.0000 96.0000 96.0000 137411.0000 96.0000 1630862.0000 4^_5-Dihydroxy-7-methoxyflavanone 249.0000 17070.0000 249.0000 249.0000 249.0000 249.0000 4-Deoxyphloridzin 6308.0000 6687.0000 10100.0000 753462.0000 5047.0000 1920.0000 4-[(E)-3-[1-carboxy-2-(3_4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3_4-dihydroxyphenyl)-7-hydroxy-2_3-dihydro-1-benzofuran-3-carboxylic acid 16075.0000 59939460.0000 110.0000 74743.0000 110.0000 110.0000 4-Hydroxy-3-methoxyphenethyl alcohol 116.0000 116.0000 116.0000 116.0000 116.0000 562833.0000 4-Isopropylbenzoic acid 92.0000 34250616.0000 8247556.0000 324896.0000 29730.0000 48669.0000 4-Pyridoxic acid 3125.0000 1978481.0000 113738.0000 6669.0000 93.0000 4872.0000 5_3^-Dihydroxy-6_7_4^-trimethoxyflavone 131.0000 3835261.0000 131.0000 131.0000 131.0000 5887.0000 5_7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S_3R_4S_5R)-3_4_5-trihydroxyoxan-2-yl]oxychromen-4-one 484078.0000 20868.0000 3250.0000 156.0000 207372.0000 156.0000 6_4^-Dimethoxy-7-hydroxyisoflavone 336.0000 20921.0000 336.0000 336.0000 336.0000 336.0000 6-[5_7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3_4_5-trihydroxyoxane-2-carboxylic acid 4013.0000 104662.0000 7503.0000 8968.0000 19023204.0000 168.0000 6-Hydroxy-2_6_10_10-tetramethyl-1-oxaspiro[4.5]dec-8-yl 6-O-[(2R_3R_4R)-3_4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside 3451432.0000 20657.0000 20657.0000 20657.0000 20657.0000 20657.0000 6-O-Pentopyranosyl-1-O-[(2_6_6-trimethyl-1-cyclohexen-1-yl)carbonyl]-beta-D-glucopyranose 129.0000 1293.0000 129.0000 125021.0000 82306.0000 129.0000 7-Keto-8-aminopelargonic acid 225591.0000 3070919.0000 20534.0000 1072088.0000 453698.0000 1146514.0000 8-Hydroxyquinoline-2-carbaldehyde 135102.0000 864830.0000 263029.0000 1655710.0000 49131.0000 181754.0000 9_10-Dihydroxy-12Z-octadecenoic acid 78583.0000 36026.0000 320167.0000 11718027.0000 166871.0000 5454540.0000 9_12_15-Octadecatrienoic acid_ 3-(hexopyranosyloxy)-2-hydroxypropyl ester_ (9Z_12Z_15Z)- 161626.0000 126853912.0000 2353675.0000 14398370.0000 144844.0000 881226.0000 9-Hydroperoxy-10E_12Z_15Z-octadecatrienoic acid 176638.0000 6571978.0000 482256.0000 9832918.0000 2345562.0000 4892816.0000 9-Oxo-10E_12Z_15Z-octadecatrienoic acid 110874.0000 2516066.0000 205102.0000 12331235.0000 1408130.0000 1192970.0000 9-Oxo-11-(3-pentyl-2-oxiranyl)-10E-undecenoic acid 36984.0000 5802378.0000 1284258.0000 16337580.0000 530878.0000 1869958.0000 9S-Hydroperoxy-10E_12Z-octadecadienoic acid 2961784.0000 4117456.0000 2053873.0000 12771485.0000 1917647.0000 15781260.0000 9S-Hydroxy-10E_12Z_15Z-octadecatrienoic acid 564494.0000 14798907.0000 1215322.0000 34827536.0000 2323483.0000 5730001.0000 (+)-Abscisic acid 55198.0000 325.0000 3219.0000 41073.0000 3209299.0000 539383.0000 Abscisic acid 510054.0000 101268.0000 71238.0000 301167.0000 14263004.0000 2280373.0000 Acetosyringone 2357.0000 41527.0000 19857.0000 140970.0000 228.0000 686457.0000 Ala-Phe 857.0000 37025.0000 8565.0000 219845.0000 857.0000 128966.0000 Alternariol 240.0000 240.0000 58862.0000 82162.0000 240.0000 85051.0000 Aminomethylphosphonic acid 3942.0000 276.0000 276.0000 276.0000 276.0000 276.0000 Apigenin 259.0000 917034.0000 259.0000 55121.0000 23881.0000 259.0000 Apigenin 7-glucoside 345.0000 128625.0000 345.0000 70676.0000 939446.0000 345.0000 Asn-Ile 480.0000 49584.0000 480.0000 797507.0000 3273.0000 49969.0000 Asp-Leu 1626.0000 157322.0000 1626.0000 321981.0000 1626.0000 152690.0000 Atranorin 1264642.0000 2148480.0000 90375.0000 370455.0000 1521417.0000 3035736.0000 Avicularin 54991284.0000 3358.0000 41522.0000 5320.0000 99.0000 6155.0000 Baicalin 84158.0000 1174359.0000 161.0000 115907.0000 161.0000 161.0000 beta-D-Glucopyranoside_ 2-phenylethyl 6-O-beta-D-xylopyranosyl- 6188788.0000 154.0000 45801.0000 154.0000 3385831.0000 403775.0000 .beta.-Gentiobiose 30665754.0000 260088.0000 420330.0000 2972657.0000 8383226.0000 78765.0000 .beta.-Resorcylic acid 176908.0000 2945032.0000 150077.0000 407500.0000 670158.0000 418792.0000 Caffeic acid 116378.0000 172758464.0000 1259.0000 18301332.0000 300515.0000 5521870.0000 Caftaric acid 8961.0000 16008367.0000 29874.0000 3678305.0000 13185.0000 266.0000 Callistephin 3580.0000 3580.0000 3580.0000 3580.0000 3529022.0000 3580.0000 Calycosin 4657.0000 1676617.0000 2255.0000 3500.0000 225.0000 225.0000 (+)-Catechin 262.0000 3769.0000 262.0000 262.0000 1820646.0000 262.0000 Caulophyllogenin 35118768.0000 98553288.0000 3222.0000 22873.0000 6139816.0000 173.0000 Cer-AP t34:1 37964.0000 5081.0000 533.0000 2934086.0000 19907.0000 533.0000 Cer-AP t40:1 34840.0000 44775.0000 393.0000 257061.0000 393.0000 4312.0000 Cer-AP t42:1 34119.0000 52417.0000 3773.0000 281484.0000 4381.0000 34612.0000 Cer-AP t42:2 107.0000 107.0000 107.0000 141860.0000 107.0000 107.0000 Cercosporamide 16717.0000 6386.0000 2912.0000 5329.0000 291.0000 3945.0000 Chicoric acid 353413.0000 331013509.0000 787273.0000 68946282.0000 759631.0000 320347.0000 Chlorogenic acid 31586088.0000 10903.0000 461.0000 5037512.0000 62849.0000 18414448.0000 Chromone-3-carboxylic acid 95751.0000 114.0000 114.0000 114.0000 7570272.0000 67452.0000 cis-Aconitic acid 472628.0000 1384502.0000 4494456.0000 470800.0000 8440721.0000 3415262.0000 Citric acid 19261080.0000 22163448.0000 108237272.0000 9488814.0000 249358336.0000 137909200.0000 Coniferyl aldehyde 7995.0000 1421468.0000 71562.0000 144564.0000 4659.0000 185698.0000 Corilagin 7768.0000 7768.0000 7768.0000 7768.0000 470686.0000 7768.0000 Corosolic acid 24481666.0000 34603124.0000 1094.0000 11301.0000 492005.0000 1094.0000 Cyanidin-3-glucoside 351637.0000 1586310.0000 42700.0000 350749.0000 19550846.0000 92.0000 Cyanidin-3-O-rhamnoside 367112.0000 132.0000 132.0000 1316.0000 741357.0000 132.0000 Cyanidin cation 26788.0000 341.0000 341.0000 3412.0000 171571.0000 4208.0000 Cynarin 42859980.0000 282885.0000 5914.0000 9844842.0000 117988.0000 22154944.0000 Daphnetin 345885.0000 938099.0000 79.0000 1534390.0000 7693.0000 17779.0000 Delphinidin 3-galactoside cation 129404.0000 47838.0000 338.0000 115675.0000 14889.0000 338.0000 Delphinidin-3-O-(2^^-O-beta-xylopyranosyl-beta-glucopyranoside) 60376.0000 1802306.0000 10491.0000 234.0000 234.0000 234.0000 Delphinidin-3-O-beta-glucopyranoside 67991.0000 49664.0000 1066605.0000 7402.0000 212550.0000 217.0000 DGDG 34:2 2212713.0000 484943.0000 335562.0000 3319366.0000 64217.0000 5054390.0000 DGDG 34:3 1280363.0000 5593471.0000 1118968.0000 3236406.0000 146703.0000 2409134.0000 Dicumarol 2463.0000 8231590.0000 3763.0000 50.0000 50.0000 4419.0000 Digalacturonic acid 19948.0000 28459.0000 315192.0000 8696.0000 1259548.0000 1295325.0000 Dihydromyricetin 31525.0000 27930.0000 94.0000 94.0000 34498.0000 18263.0000 Dinor-12-oxophytodienoic acid 180.0000 29279.0000 4570.0000 458851.0000 180.0000 5587.0000 DL-3_4-Dihydroxyphenyl glycol 36895.0000 1917059.0000 34415.0000 28368.0000 35667.0000 23660.0000 DL-3-Phenyllactic acid 15218.0000 1064204.0000 252234.0000 19302.0000 44620.0000 392968.0000 DL-Arginine 14247.0000 23325.0000 158343.0000 29525.0000 11361.0000 48421.0000 DL-Isocitric acid lactone 462954.0000 1108894.0000 4063922.0000 468932.0000 9223696.0000 3415262.0000 D-Mannose 6-phosphate 558898.0000 224866.0000 143194.0000 491076.0000 805700.0000 1117511.0000 Dodecanedioic acid 78679.0000 279588.0000 6707.0000 231124.0000 76643.0000 809406.0000 D-Saccharic acid 1_4-lactone 72030.0000 474003.0000 948245.0000 118215.0000 2199914.0000 538847.0000 D-Tartaric acid 56467.0000 158854.0000 47677.0000 110316.0000 75106.0000 45691.0000 D-(+)-Trehalose 2639243.0000 28378.0000 298064.0000 270833.0000 899258.0000 77424.0000 Ellagic acid 14349.0000 280.0000 5877.0000 280.0000 4198039.0000 280.0000 Engeletin 5047.0000 23325.0000 5279.0000 505.0000 13403371.0000 22646.0000 Epiafzelechin (2R_3R)(-) 89.0000 89.0000 3229.0000 89.0000 5033000.0000 89.0000 Epicatechin 53870404.0000 72239.0000 694.0000 41542.0000 6254216.0000 21745.0000 (-)-Epigallocatechin 1428.0000 1428.0000 1428.0000 1428.0000 14434.0000 31158.0000 Epigallocatechin gallate 19725.0000 35405.0000 139.0000 123686.0000 180144.0000 292330.0000 Eriodictyol-7-O-glucoside 186857.0000 712674.0000 37644.0000 19761.0000 3391916.0000 31523.0000 Ethyl gallate 90016.0000 566241.0000 151110.0000 66979.0000 196037.0000 49116.0000 Ethyl p-coumarate 69.0000 69.0000 24995.0000 69.0000 39245.0000 21052.0000 Ethyl trans-caffeate 146.0000 146.0000 5693.0000 146.0000 174836.0000 4678.0000 FAHFA 18:1 73655.0000 339720.0000 148612.0000 18086148.0000 147520.0000 945506.0000 Ferulic acid 84897.0000 1098047.0000 597254.0000 257297.0000 187339.0000 1072309.0000 Fisetin 24715.0000 1169484.0000 144.0000 282539.0000 347272.0000 3428.0000 Flavanomarein 199.0000 199.0000 31126.0000 199.0000 51082.0000 232529.0000 Fumarprotocetraric acid 743.0000 10298354.0000 743.0000 345526.0000 743.0000 743.0000 Galactinol 1232950.0000 65363.0000 300961.0000 219701.0000 701705.0000 116565.0000 .gamma.-Glu-Cys 6001.0000 1460786.0000 2090363.0000 253725.0000 45138.0000 65904.0000 .gamma.-Glutamyl-(S)-allyl-L-cysteine 5094480.0000 3243826.0000 1533950955.0000 3239268.0000 52592827.0000 3275984.0000 GlcADG 34:2 146070.0000 105.0000 7441.0000 124148.0000 4184.0000 984133.0000 GlcADG 36:4 108481.0000 71.0000 8743.0000 52249.0000 17951.0000 1219733.0000 Gln-Leu 963.0000 112594.0000 963.0000 812349.0000 963.0000 67752.0000 Gln-Phe 686.0000 20754.0000 686.0000 337743.0000 686.0000 50164.0000 Glu-Leu 583.0000 308563.0000 338176.0000 1088567.0000 5826.0000 630938.0000 Glu-Phe 80.0000 30123.0000 3856378.0000 218838.0000 80.0000 203598.0000 Glycyl-L-norleucine 344.0000 367106.0000 344.0000 538263.0000 6424.0000 121708.0000 Gly-Phe 1539.0000 43255.0000 16116.0000 337443.0000 1539.0000 155296.0000 Gossypetin 3-methylether 5429.0000 69.0000 69.0000 69.0000 69.0000 69.0000 Gossypin 104.0000 104.0000 104.0000 2765.0000 104.0000 104.0000 Guaiaverin 26058939.0000 9832.0000 36770.0000 1837.0000 110623.0000 5920.0000 HexCer-AP t34:1 1215107.0000 2522424.0000 46879.0000 17254169.0000 631514.0000 148469.0000 HexCer-AP t38:1 60405.0000 44421.0000 237.0000 237.0000 237.0000 3961.0000 HexCer-NS d34:2 992287.0000 48191.0000 525915.0000 397.0000 452566.0000 552659.0000 (-)-Homoeriodictyol 1738.0000 91.0000 1759.0000 91.0000 21124.0000 3589.0000 Hydroferulic acid 220.0000 220.0000 63308.0000 49478.0000 220.0000 513153.0000 Ideain 767.0000 7674.0000 82986.0000 767.0000 3197964.0000 767.0000 Ile-Gly-Ile 158.0000 1578.0000 6904.0000 480465.0000 158.0000 102351.0000 Ile-Leu 215.0000 8089.0000 140756.0000 584206.0000 31630.0000 723262.0000 Ile-Phe 1854.0000 171377.0000 27965.0000 322538.0000 21320.0000 542241.0000 Isochlorogenic acid b 88520240.0000 16039.0000 185.0000 22075488.0000 126602.0000 45103380.0000 Isoquercitin 28448302.0000 1912898.0000 98967.0000 528036.0000 7517390.0000 88199.0000 Isorhamnetin 21701.0000 90.0000 85895.0000 90.0000 48618.0000 898.0000 Isorhamnetin-3-glucoside 198323.0000 42894.0000 252232.0000 3239.0000 3023280.0000 77770.0000 Isorhamnetin-3-O-rutinoside 74.0000 74.0000 74.0000 74.0000 881861.0000 1090.0000 Jasmonic acid 106.0000 2527170.0000 84982.0000 1177792.0000 2392.0000 53547.0000 Jasmonyl isoleucine 246.0000 1468156.0000 246.0000 434430.0000 6616.0000 4981.0000 Kaempferol-3-O-glucoside 8127.0000 90.0000 90.0000 90.0000 531322.0000 90.0000 Kaempferol-7-O-neohesperidoside 1233.0000 12327.0000 1233.0000 1233.0000 583601.0000 1233.0000 Ketoprofen .beta.-D-glucuronide 7717.0000 719.0000 719.0000 719.0000 719.0000 719.0000 L-(-)-3-Phenyllactic acid 9406.0000 44218.0000 691999.0000 131492.0000 21680.0000 60610.0000 L-Alanyl-L-norleucine 1309.0000 243946.0000 1309.0000 555134.0000 1309.0000 363768.0000 Leu-Gly-Leu 1154.0000 15642.0000 11539.0000 365563.0000 1154.0000 97280.0000 Leu-Ile 1766.0000 226673.0000 79963.0000 107020.0000 28532.0000 894146.0000 Leu-Pro 1844.0000 18437.0000 50396.0000 236584.0000 1844.0000 24462.0000 L-Glutamic acid 49432.0000 187579.0000 95595.0000 59661.0000 119426.0000 1647843.0000 Linoleic acid 247198.0000 1207247.0000 1548998.0000 6345263.0000 10660.0000 1326620.0000 Lithospermic acid 4219.0000 3832467.0000 4219.0000 4219.0000 4219.0000 4219.0000 LPA 16:0 371970.0000 4645840.0000 779954.0000 26169686.0000 3025991.0000 5608828.0000 LPC 12:0 86.0000 86.0000 86.0000 86.0000 467931.0000 86.0000 LPC 14:0 93904.0000 17561.0000 334462.0000 442144.0000 1140922.0000 163502.0000 LPC 16:0 6233225.0000 26808518.0000 34691300.0000 66274572.0000 8513804.0000 32414390.0000 LPC 16:1 6371.0000 455428.0000 1228292.0000 683722.0000 268190.0000 171057.0000 LPC 18:2 6914336.0000 25091344.0000 71689472.0000 73401864.0000 8452519.0000 30580634.0000 LPC 18:3 558204.0000 22691424.0000 3388558.0000 37642032.0000 3610832.0000 4838558.0000 LPC 20:2 57327.0000 186412.0000 221964.0000 1365607.0000 18797.0000 74759.0000 LPE 15:0 3427.0000 88190.0000 564488.0000 1489849.0000 343.0000 177222.0000 LPE 16:0 1889121.0000 22295636.0000 41859468.0000 59685524.0000 1541060.0000 25121424.0000 LPE 16:1 287.0000 212758.0000 910847.0000 430131.0000 17311.0000 78214.0000 LPE 18:0 272399.0000 1882893.0000 697434.0000 2072580.0000 109089.0000 1992086.0000 LPE 18:1 108623.0000 1932519.0000 10076390.0000 3401324.0000 484048.0000 491668.0000 LPE 18:2 5253520.0000 18318432.0000 58736872.0000 60264832.0000 2482998.0000 21148892.0000 LPE 18:3 324990.0000 12477653.0000 1766967.0000 23698978.0000 839599.0000 2982260.0000 LPE 20:0 100507.0000 617686.0000 50659.0000 1869695.0000 33776.0000 901588.0000 LPE 22:0 158341.0000 205.0000 140532.0000 1436810.0000 32933.0000 339229.0000 LPG 16:0 360928.0000 12326666.0000 2458274.0000 17277230.0000 579583.0000 2662510.0000 LPG 18:2 165834.0000 2094572.0000 1688970.0000 3935299.0000 214678.0000 360823.0000 LPG 18:3 11413.0000 2144993.0000 80855.0000 2183624.0000 132485.0000 17556.0000 LPI 16:0 500977.0000 1281277.0000 1375911.0000 8161422.0000 683621.0000 1084460.0000 LPI 18:3 143027.0000 1582394.0000 198951.0000 712768.0000 250539.0000 550958.0000 L-Tryptophan 512421.0000 4154401.0000 11766804.0000 39491492.0000 27615056.0000 54476985.0000 Luteolin 7-glucoside 86950.0000 2088811.0000 42084.0000 252.0000 155041.0000 8759.0000 Madecassic acid 306265.0000 498417.0000 3462.0000 280.0000 10213.0000 280.0000 Malioxamycin 37154292.0000 13446118.0000 3567695.0000 20275040.0000 10845865.0000 6151934.0000 Malvidin 3_5-diglucoside cation 119380.0000 157.0000 3758.0000 6716.0000 157.0000 1630.0000 Maritimein 126.0000 126.0000 126.0000 126.0000 1358252.0000 126.0000 Medicagenic acid 2878871.0000 2075923.0000 65.0000 65.0000 17916.0000 65.0000 MGDG 34:3 257.0000 961671.0000 118998.0000 107216.0000 257.0000 400592.0000 MGDG 36:5 583084.0000 6558375.0000 759108.0000 2295217.0000 149163.0000 3429518.0000 MGDG 36:6 2412486.0000 55895672.0000 2340993.0000 21900372.0000 800335.0000 4470536.0000 m-Hydroxybenzoylecgonine 131739.0000 77766.0000 133301.0000 110672.0000 1288983.0000 94681.0000 Myricetin 236153.0000 23152.0000 90607.0000 44360.0000 39717.0000 65096.0000 N-Acetylleucine 39459.0000 888322.0000 472142.0000 1757907.0000 68807.0000 1545839.0000 N-Acetyl-L-phenylalanine 113667.0000 3186963.0000 567886.0000 659552.0000 113872.0000 6691864.0000 N-Acetyltryptophan 27673750.0000 1707301.0000 69756.0000 116224.0000 83.0000 77059512.0000 Naringenin 13269.0000 176.0000 22922.0000 6170.0000 37400.0000 3665781.0000 naringenin-7-O-glucoside 308.0000 319844.0000 4967.0000 308.0000 1298956.0000 266601.0000 Narirutin 10159.0000 223.0000 2226.0000 4581.0000 743356.0000 223.0000 N-Caffeoyl-O-methyltyramine 282.0000 282.0000 10643914.0000 282.0000 282.0000 3722395.0000 NCGC00380817-01_C15H20O9_ 49864.0000 2649.0000 2649.0000 2649.0000 908812.0000 2649.0000 Neochlorogenic acid 7957714.0000 200.0000 200.0000 317853.0000 200.0000 1107358.0000 N-Methyl-L-phenylalanine 177058.0000 43248.0000 52589.0000 141.0000 608624.0000 136802.0000 N-(Phenylacetyl)-L-phenylalanine 227.0000 17405.0000 4187612.0000 186967.0000 12565.0000 385812.0000 Oenin 387.0000 387.0000 387.0000 387.0000 12278.0000 387.0000 omega-Benzoyloxyphloracetophenone 110.0000 111007.0000 10484.0000 110.0000 13055744.0000 110.0000 O_O-Dimethyl dithiophosphate 8568.0000 8568.0000 8568.0000 8568.0000 6211801.0000 8568.0000 OxPI 34:2+1O 291149.0000 139.0000 659411.0000 415474.0000 71753.0000 456049.0000 PA 36:5 394700.0000 1522387.0000 283611.0000 2454345.0000 1263693.0000 3481658.0000 PA 38:5 5231.0000 66970.0000 35055.0000 22598.0000 207.0000 1627666.0000 PA 38:6 3403.0000 47220.0000 22078.0000 216.0000 216.0000 825005.0000 Palatinose 19546.0000 213649.0000 13112.0000 46538.0000 187.0000 2640582.0000 PC 36:4 9747533.0000 761629.0000 9235840.0000 6034160.0000 3379532.0000 2827537.0000 PC 36:5 4208913.0000 1485383.0000 2166380.0000 13493918.0000 4181534.0000 2393592.0000 PE 34:3 1883610.0000 477996.0000 1313564.0000 3411622.0000 3904490.0000 2134882.0000 PE 36:4 24025038.0000 954378.0000 9990816.0000 5318540.0000 7150680.0000 4048790.0000 PE 36:5 5665577.0000 785330.0000 1173964.0000 7918816.0000 7824913.0000 1944475.0000 Pelargonidin cation 93.0000 5910.0000 4967.0000 93.0000 1201019.0000 93.0000 Petunidin 3-glucoside cation 7135.0000 21152.0000 127.0000 7922.0000 127.0000 127.0000 PG 32:1 431363.0000 135293.0000 317497.0000 5706844.0000 3135130.0000 99879.0000 PG 34:3 487350.0000 5751348.0000 340604.0000 5447136.0000 1439568.0000 301059.0000 Phe-Glu 117.0000 82951.0000 623035776.0000 365218.0000 237891.0000 1199342.0000 Phenylpyruvic acid 423252.0000 6198997.0000 1075277.0000 841328.0000 13390448.0000 1407858.0000 Pheophorbide a 175.0000 1159815.0000 175.0000 7552.0000 175.0000 175.0000 Phloretin 2305139.0000 100.0000 100.0000 100.0000 489125.0000 100.0000 Phlorizin 67274520.0000 1091657.0000 789142.0000 29586.0000 14915794.0000 2728.0000 Phloroglucinocarboxaldehyde 277931.0000 103023.0000 146629.0000 152281.0000 1525141.0000 298714.0000 Phloroglucinolcarboxylic acid 42620.0000 27651.0000 1095.0000 125054.0000 199928.0000 382456.0000 Phytic acid 137.0000 137.0000 137.0000 137.0000 137.0000 137.0000 Pinocembrin 80562.0000 17354.0000 70264.0000 59304.0000 647208.0000 46885.0000 Pinocembrine 69525.0000 30842.0000 46382.0000 902.0000 2161909.0000 61737.0000 (+)-Pinoresinol 174.0000 1035344.0000 7249.0000 174.0000 7208.0000 174.0000 Polydatin 41706.0000 165.0000 42254.0000 5690.0000 236798.0000 165.0000 Procyanidin A2 155664.0000 124.0000 3190.0000 124.0000 21120.0000 124.0000 Procyanidin B1 547079.0000 304.0000 3039.0000 304.0000 3522728.0000 304.0000 Procyanidin B2 17040516.0000 31632.0000 6105.0000 6105.0000 20847640.0000 6105.0000 Procyanidin C1 489958.0000 114.0000 114.0000 114.0000 6721844.0000 114.0000 Purpurin 271.0000 271.0000 2929.0000 24445.0000 271.0000 271.0000 Quercetagetin-7-O-glucoside 2198.0000 175.0000 3674.0000 175.0000 102362.0000 175.0000 Quercetagetinidin cation 77724.0000 5130.0000 30544.0000 4030.0000 7443.0000 15730.0000 Quercetin 83.0000 83.0000 83.0000 6133.0000 83.0000 83.0000 Quercetin 3_4^-di-O-glucoside 465283.0000 68052.0000 43052.0000 6561.0000 55419.0000 7249.0000 Quercetin 3-glucoside 1526871.0000 96.0000 96.0000 96.0000 222375.0000 96.0000 Quercetin-3-O-alpha-L-rhamnopyranoside 38251744.0000 476850.0000 42700.0000 82539.0000 5048789.0000 11173.0000 Quercetin 3-O-.beta.-D-glucose-6^-acetate 20184.0000 107672.0000 266.0000 150911.0000 69476.0000 266.0000 quercetin-3-O-deoxyhexosyl(1-2)pentoside 3220.0000 322.0000 322.0000 322.0000 322.0000 322.0000 Quercetin-3-O-glucose-6^^-acetate 253290.0000 840749.0000 458.0000 6034038.0000 579101.0000 3557.0000 quercetin 3-O-glucuronide 157874.0000 85240.0000 67640.0000 5847818.0000 129870000.0000 25462.0000 Quercetin 3-O-malonylglucoside 497349.0000 1775351.0000 1590.0000 12546105.0000 1195544.0000 1590.0000 (-)-Quinic acid 14463730.0000 343676.0000 54475.0000 3601486.0000 584153.0000 3378620.0000 Rhamnetin 11486.0000 166.0000 166.0000 166.0000 8130.0000 166.0000 Rhoifolin 240.0000 240.0000 240.0000 13968.0000 15989787.0000 240.0000 ROSMARINIC ACID 873694.0000 1060732800.0000 153136.0000 4334812.0000 580888.0000 128977.0000 Rutin 3653639.0000 1046174.0000 62342.0000 145960.0000 1416115.0000 402622.0000 Salvianolic acid B 14543.0000 66904656.0000 14331.0000 198547.0000 51576.0000 532.0000 Scutellarin 23103.0000 368228.0000 2194.0000 5120786.0000 54587316.0000 219.0000 Sebacic acid 10023.0000 129.0000 4956.0000 985103.0000 17934.0000 24317.0000 Ser-Leu 2565.0000 584630.0000 25652.0000 1501868.0000 48620.0000 170415.0000 Ser-Phe 1615.0000 41215.0000 16153.0000 409894.0000 1615.0000 151275.0000 Sinapic acid 5271.0000 459.0000 175853.0000 4587.0000 459.0000 46218.0000 Spiraeoside 371995.0000 4225.0000 14975.0000 14394.0000 229634.0000 7843.0000 SQDG 31:1 7816.0000 1778214.0000 782.0000 90109.0000 63857.0000 25246.0000 SQDG 32:0 488854.0000 9196479.0000 286051.0000 3621494.0000 1474246.0000 649066.0000 SQDG 34:2 257179.0000 3816108.0000 106956.0000 1375852.0000 43184.0000 2654558.0000 SQDG 34:3 1281241.0000 28966270.0000 421261.0000 12560903.0000 3050755.0000 1056202.0000 SQDG 36:3 230038.0000 2305540.0000 91387.0000 1141511.0000 385233.0000 147972.0000 SQDG 36:6 134973.0000 9997273.0000 9082.0000 4137428.0000 343702.0000 356.0000 Sucrose 2072822.0000 5136.0000 212417.0000 240710.0000 712393.0000 39215.0000 Syringetin 3-glucoside 2121.0000 108270.0000 1846.0000 4381.0000 19624.0000 185.0000 Theaflavin 1638.0000 1638.0000 1638.0000 1638.0000 1638.0000 1638.0000 Thr-Leu 1388.0000 250118.0000 1388.0000 13875.0000 570332.0000 334792.0000 Thr-Phe 2157.0000 597502.0000 21571.0000 201357.0000 2157.0000 80365.0000 Thr-Val-Leu 413.0000 11566.0000 413.0000 280729.0000 413.0000 30460.0000 Tiliroside 6511.0000 124.0000 124.0000 124.0000 2183211.0000 124.0000 trans-3_5-Dimethoxy-4-hydroxycinnamaldehyde 2756.0000 151.0000 151.0000 689514.0000 7879.0000 6272.0000 trans-Ferulic acid 44007.0000 3758675.0000 45159.0000 67328.0000 8013.0000 70221.0000 trans-Traumatic acid 13257.0000 6840768.0000 50498.0000 4775296.0000 29602.0000 299455.0000 Tricin methyl ether 221.0000 5567996.0000 221.0000 221.0000 221.0000 8446.0000 Tryptophan 349537.0000 3884726.0000 11659114.0000 37961096.0000 26830600.0000 51877560.0000 Tyr-Leu 3953.0000 77258.0000 39533.0000 45725.0000 3953.0000 185475.0000 (+)-Usnic acid 11947.0000 14864.0000 9708.0000 193.0000 193.0000 3862.0000 Vaccenic acid 108926.0000 140689.0000 160480.0000 127018.0000 19618.0000 105877.0000 Val-Ile 90.0000 74683.0000 110274.0000 367335.0000 90.0000 128367.0000 Val-Leu 1504.0000 99911.0000 223465.0000 932892.0000 1504.0000 484910.0000 Val-Phe 1581.0000 66505.0000 38814.0000 348170.0000 1581.0000 474087.0000 y-Linolenic acid 14902.0000 8740648.0000 204984.0000 6613559.0000 5130.0000 523617.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant 10-Hydroxy-2-decenoic acid 2.5 185.1186 12(13)-Epoxy-9Z-octadecenoic acid 5.9 295.2292 1,2-Dilinolenoyl-sn-glycero-3-phosphoethanolamine 6.5 734.482 1_2-hydroxyfluorene-d9 iSTD 5.3 190.1228 1,3-Cyclohexanedicarboxylic acid 1.5 171.0663 1,4-D-Xylobiose 0.9 341.1107 14-O-Acetyldaunomycinone 4.4 311.05795 16-Hydroxyhexadecanoic acid 6.2 271.2294 1_Apigenin-d5 iSTD 4.5 274.0782 1_(beta)-Epigallocatechin Gallate-d3/d4 iSTD 1.3 460.099 1_Betulinic acid-d3 iSTD 6.1 458.3745 1_CUDA iSTD 5.7 339.2667 1_Daidzein-d4 iSTD 3 257.0757 1_Genistein-d4 iSTD 4.2 273.072 1_Hippuric acid-d5 iSTD 0.7 183.0824 1-O-[(2alpha,3beta,5xi,6beta,9xi,18xi)-2,3,6,23-Tetrahydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose 3.6 711.4007 1-O-[(2alpha,3beta,5xi,9xi,18xi)-2,3,23-Trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose 4.4 695.4058 1-Oleoyl-sn-glycero-3-phosphocholine 5.926_5.922 556.3218_566.3497 1-Palmitoyl-2-linoleoyl-sn-glycero-3-phosphocholine 6.874_6.83 792.5371_802.5659 1-Pentadecanoyl-sn-glycero-3-phosphocholine 5.8 526.3179 1_Quercetin-d3 iSTD 3.8 304.0558 (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid 1.3 337.0948 1_Reserpine-d9 iSTD 7.4 616.325 (1S,4aR,6aS,6bR,9R,10R,11R,12aR,14bS)-1,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid 5.3 503.3409 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine 6 568.3654 1_trans-Cinnamic Acid-d5 iSTD 2.9 152.0762 1_trans-Resveratrol-d4 iSTD 2.9 231.0964 2,2-Dimethylglutaric acid 0.6 159.0662 2-(2-Hydroxyethoxy)phenol 0.9 135.0447 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one 2.5 477.1064 2',4',6'-Trihydroxydihydrochalcone 1.3 257.0832 2,4-Dichlorobenzoic acid 3.9 188.9518 2,4-Di-tert-butylphenol 5.5 205.1602 2',5'-Dihydroxy-4-methoxychalcone 4.7 269.0833 2,5-Dihydroxybenzaldehyde 0.7 137.0239 2-cis-4-trans-Abscisic acid 2.6 263.1303 2-Furanpropanoic acid, 3-carboxy-4-methyl-5-propyl- 1.2 239.0935 (.+/-.)-2-Hydroxyisocaproic acid 1.6 131.0709 2-Hydroxymyristic acid 5.7 243.1975 2-Hydroxypalmitic acid 5.9 271.2294 2-Isopropylmalic acid 0.7 175.0613 2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine 6.7 714.5128 (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid 1 190.0512 2-Propylglutaric acid 1.2 173.082 (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid 3.7 679.3743 (2R,3R,4S,5S,6R)-2-octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol 2.8 469.2317 [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one 1.8 741.1937 (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid 1.1 371.1003 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one 2.1 579.139 3',4',5,7-Tetrahydroxy-3-methoxyflavone 2.4 315.0528 3,4-Dimethoxy-2'-hydroxy-5'-methylchalcone 4.6 297.1146 3,5,7,3',4'-Pentahydroxyflavanone 2 303.0526 3,5-Dihydroxybenzoic acid 3 153.0191 3',5'-Dimethoxy-3,5,7,4'-tetrahydroxyflavone 4.6 345.0633 3,7-Dihydroxy-3',4'-dimethoxyflavone 5.2 313.0735 3.alpha.-Mannobiose 9.2 387.1166 3-Cyclopentene-1-octanoic acid, 2-(3-hydroxy-1-penten-1-yl)-5-oxo- 5.8 307.1932 3-Hydroxy-3',4'-dimethoxyflavone 5.4 297.0784 3-Hydroxybenzaldehyde 1.1 121.0289 3-O-Feruloylquinic acid 1.4 367.1053 3-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxan-2-yl]oxyprop-2-enoic acid 3 471.132 4',5,7-Trihydroxy 3,6,8-trimethoxyflavone 4.5 359.0793 4,5-Dicaffeoylquinic acid 0.6 353.0898 4',5-Dihydroxy-7-methoxyflavanone 5.5 285.0785 4-Deoxyphloridzin 5.5 257.0833 4-[(E)-3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxoprop-1-enyl]-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-3-carboxylic acid 1.9 537.1068 4-Hydroxy-3-methoxyphenethyl alcohol 0.6 167.0713 4-Isopropylbenzoic acid 3.2 163.0763 4-Pyridoxic acid 1.3 138.0557 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone 5.3 343.0841 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one 2.6 417.0849 6,4'-Dimethoxy-7-hydroxyisoflavone 5.9 297.0783 6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 2.6 491.0862 6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro[4.5]dec-8-yl 6-O-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside 1.2 567.2694 6-O-Pentopyranosyl-1-O-[(2,6,6-trimethyl-1-cyclohexen-1-yl)carbonyl]-beta-D-glucopyranose 3.3 507.2113 7-Keto-8-aminopelargonic acid 1 186.1138 8-Hydroxyquinoline-2-carbaldehyde 2.2 144.0451 9,10-Dihydroxy-12Z-octadecenoic acid 5.6 313.24 9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)- 5.8 559.3154 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid 5.6 309.2088 9-Oxo-10E,12Z,15Z-octadecatrienoic acid 5.9 291.1981 9-Oxo-11-(3-pentyl-2-oxiranyl)-10E-undecenoic acid 5.749_5.714 291.1981_309.2088 9S-Hydroperoxy-10E,12Z-octadecadienoic acid 6 293.2138 9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid 5.792_5.8 275.2032_293.2138 (+)-Abscisic acid 2.914_2.92 153.0918_219.1397 Abscisic acid 2.9 263.1302 Acetosyringone 1.5 195.0666 Ala-Phe 1.6 235.1098 Alternariol 2.6 257.0468 Aminomethylphosphonic acid 2 221.00987 Apigenin 4.6 269.0471 Apigenin 7-glucoside 2.8 431.1006 Asn-Ile 0.9 244.1314 Asp-Leu 0.9 245.11537 Atranorin 0.7 163.0398 Avicularin 2.4 433.0794 Baicalin 2.8 445.0793 beta-D-Glucopyranoside, 2-phenylethyl 6-O-beta-D-xylopyranosyl- 1 461.1692 .beta.-Gentiobiose 0.6 387.1167 .beta.-Resorcylic acid 2.6 153.0191 Caffeic acid 0.9 179.0351 Caftaric acid 1.817_1.875 293.0319_311.0425 Callistephin 0.7 431.1008 Calycosin 5.5 283.0628 (+)-Catechin 0.7 579.1544 Caulophyllogenin 5.6 487.3457 Cer-AP t34:1 6.557_6.558 568.4974_614.5038 Cer-AP t40:1 6.9_6.908 652.5922_698.5987 Cer-AP t42:1 6.973_6.974 680.6233_726.6305 Cer-AP t42:2 6.9 724.6146 Cercosporamide 3.9 313.03708 Chicoric acid 1.807_1.835 236.0335_473.07498 Chlorogenic acid 0.9 353.08972 Chromone-3-carboxylic acid 0.7 145.02896 cis-Aconitic acid 0.7 173.0092 Citric acid 0.7 191.02 Coniferyl aldehyde 2.251_2.257 162.0321_177.05576 Corilagin 0.8 633.0774 Corosolic acid 5.9 471.3506 Cyanidin-3-glucoside 2.4 447.0956 Cyanidin-3-O-rhamnoside 2.9 431.1012 Cyanidin cation 2.9 285.042 Cynarin 0.8 353.0898 Daphnetin 1 177.0195 Delphinidin 3-galactoside cation 0.6 481.1003 Delphinidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside) 1.7 595.1344 Delphinidin-3-O-beta-glucopyranoside 0.9 463.0909 DGDG 34:2 6.6 961.617 DGDG 34:3 6.5 959.6011 Dicumarol 4.7 335.0555 Digalacturonic acid 1.3 175.0249 Dihydromyricetin 1.3 319.0474 Dinor-12-oxophytodienoic acid 5.4 263.1667 DL-3,4-Dihydroxyphenyl glycol 4.7 151.04 DL-3-Phenyllactic acid 2 165.0556 DL-Arginine 9.6 173.1044 DL-Isocitric acid lactone 0.6 173.00917 D-Mannose 6-phosphate 1.2 259.0238 Dodecanedioic acid 2.9 229.1454 D-Saccharic acid 1,4-lactone 1.6 173.0092 D-Tartaric acid 9.1 149.0089 D-(+)-Trehalose 5.4 387.1168 Ellagic acid 2 301.0006 Engeletin 2.5 287.0576 Epiafzelechin (2R,3R)(-) 1.5 273.0784 Epicatechin 1.1 289.0732 (-)-Epigallocatechin 0.6 287.0576 Epigallocatechin gallate 0.9 169.0142 Eriodictyol-7-O-glucoside 2.1 449.1107 Ethyl gallate 1.3 197.0459 Ethyl p-coumarate 4.1 191.0717 Ethyl trans-caffeate 3.2 207.0669 FAHFA 18:1 5.5 311.2244 Ferulic acid 1.7 193.051 Fisetin 3.9 285.0421 Flavanomarein 4.2 287.0578 Fumarprotocetraric acid 1.4 355.0479 Galactinol 9.2 341.1106 .gamma.-Glu-Cys 1.3 249.0563 .gamma.-Glutamyl-(S)-allyl-L-cysteine 271.0772_579.1835_289.0878 GlcADG 34:2 6.7 767.5363 GlcADG 36:4 6.7 791.5364 Gln-Leu 0.9 258.1473 Gln-Phe 1.4 292.1319 Glu-Leu 1.1 259.1313 Glu-Phe 1.6 293.1161 Glycyl-L-norleucine 1 187.1091 Gly-Phe 1.4 221.0939 Gossypetin 3-methylether 3.9 331.0477 Gossypin 2.5 479.086 Guaiaverin 2.239_2.248 433.0799_867.1686 HexCer-AP t34:1 6.388_6.386 730.5521_776.5584 HexCer-AP t38:1 6.6 832.6215 HexCer-NS d34:2 6.5 742.5529 (-)-Homoeriodictyol 2 151.0035 Hydroferulic acid 1.4 195.0666 Ideain 0.8 447.0958 Ile-Gly-Ile 3.2 300.1945 Ile-Leu 2.7 243.1726 Ile-Phe 3.4 277.1573 Isochlorogenic acid b 0.7 353.0896 Isoquercitin 2.1 463.0909 Isorhamnetin 4.7 315.0528 Isorhamnetin-3-glucoside 2.6 477.1063 Isorhamnetin-3-O-rutinoside 2.5 623.1657 Jasmonic acid 3.4 209.1189 Jasmonyl isoleucine 5 322.20401 Kaempferol-3-O-glucoside 0.6 447.0959 Kaempferol-7-O-neohesperidoside 2.6 593.155 Ketoprofen .beta.-D-glucuronide 4.2 429.1215 L-(-)-3-Phenyllactic acid 1.2 165.0557 L-Alanyl-L-norleucine 1.1 201.1249 Leu-Gly-Leu 2.2 300.1945 Leu-Ile 3.1 243.1725 Leu-Pro 1.5 227.141 L-Glutamic acid 1.1 146.0456 Linoleic acid 6.3 279.2344 Lithospermic acid 2 493.1165 LPA 16:0 6.1 409.2383 LPC 12:0 5.5 484.2709 LPC 14:0 5.7 512.3023 LPC 16:0 5.9 540.3338 LPC 16:1 5.8 538.3184 LPC 18:2 5.8 564.334 LPC 18:3 5.8 562.3184 LPC 20:2 6 592.366 LPE 15:0 5.8 438.2651 LPE 16:0 5.9 452.2808 LPE 16:1 5.8 450.2653 LPE 18:0 6 480.3124 LPE 18:1 5.9 478.2967 LPE 18:2 5.8 476.2809 LPE 18:3 5.7 474.2654 LPE 20:0 6.1 508.3439 LPE 22:0 6.3 536.3753 LPG 16:0 5.8 483.2755 LPG 18:2 5.8 507.2758 LPG 18:3 5.7 505.2604 LPI 16:0 5.6 571.2925 LPI 18:3 5.5 593.2771 L-Tryptophan 1.195_1.258 407.1747_203.08308 Luteolin 7-glucoside 1.8 447.0957 Madecassic acid 5.7 485.33 Malioxamycin 0.7 133.0138 Malvidin 3,5-diglucoside cation 1.8 509.1316 Maritimein 3.8 283.0263 Medicagenic acid 5.4 501.3251 MGDG 34:3 6.7 797.5474 MGDG 36:5 6.6 821.5476 MGDG 36:6 6.6 819.5317 m-Hydroxybenzoylecgonine 1.7 137.024 Myricetin 3 317.0318 N-Acetylleucine 0.8 172.098 N-Acetyl-L-phenylalanine 1.2 206.0827 N-Acetyltryptophan 1.8 245.0942 Naringenin 4.8 271.0627 naringenin-7-O-glucoside 2.6 433.1165 Narirutin 2.6 271.0625 N-Caffeoyl-O-methyltyramine 3.2 312.1257 NCGC00380817-01_C15H20O9_ 2.3 343.1053 Neochlorogenic acid 0.7 707.1878 N-Methyl-L-phenylalanine 1.9 147.0448 N-(Phenylacetyl)-L-phenylalanine 0.9 164.0715 Oenin 1.5 491.1225 omega-Benzoyloxyphloracetophenone 2.2 287.0576 O,O-Dimethyl dithiophosphate 4.7 156.955 OxPI 34:2+1O 6.2 849.5185 PA 36:5 9.2 693.4546 PA 38:5 6.2 721.47217 PA 38:6 6.3 719.4557 Palatinose 1.7 221.0674 PC 36:4 6.7 826.5662 PC 36:5 6.6 824.5505 PE 34:3 6.6 712.4974 PE 36:4 6.6 738.5131 PE 36:5 6.6 736.4975 Pelargonidin cation 2.4 269.0469 Petunidin 3-glucoside cation 1.3 477.1056 PG 32:1 6.3 719.4919 PG 34:3 9.3 743.4918 Phe-Glu 1 293.1158 Phenylpyruvic acid 1.4 163.0399 Pheophorbide a 6.4 591.2649 Phloretin 3.2 273.0783 Phlorizin 3.2 435.1319 Phloroglucinocarboxaldehyde 2 153.0191 Phloroglucinolcarboxylic acid 1.2 169.0142 Phytic acid 9.6 658.8585 Pinocembrin 5.5 255.0675 Pinocembrine 4.2 255.0676 (+)-Pinoresinol 3 357.136 Polydatin 1.9 435.1321 Procyanidin A2 1.9 575.123 Procyanidin B1 1.5 577.1387 Procyanidin B2 0.7 577.1386 Procyanidin C1 0.6 865.2047 Purpurin 4 255.03119 Quercetagetin-7-O-glucoside 3.1 479.0859 Quercetagetinidin cation 4.4 299.0213 Quercetin 3.8 603.082 Quercetin 3,4'-di-O-glucoside 2.9 463.0908 Quercetin 3-glucoside 2 927.1903 Quercetin-3-O-alpha-L-rhamnopyranoside 2.5 447.0954 Quercetin 3-O-.beta.-D-glucose-6'-acetate 2.8 505.1019 quercetin-3-O-deoxyhexosyl(1-2)pentoside 2.6 579.1392 Quercetin-3-O-glucose-6''-acetate 2.4 505.1019 quercetin 3-O-glucuronide 2.1 477.0699 Quercetin 3-O-malonylglucoside 2.4 549.092 (-)-Quinic acid 0.7 191.0562 Rhamnetin 4.4 315.053 Rhoifolin 1.8 577.1599 ROSMARINIC ACID 2.7 359.079 Rutin 2 609.1502 Salvianolic acid B 3.2 717.1511 Scutellarin 2.4 461.0753 Sebacic acid 2 201.1137 Ser-Leu 0.9 217.1201 Ser-Phe 1.3 251.105 Sinapic acid 1.8 223.062 Spiraeoside 3.2 463.0908 SQDG 31:1 6.3 777.4879 SQDG 32:0 9.2 793.5198 SQDG 34:2 6.4 817.519 SQDG 34:3 9.2 815.5043 SQDG 36:3 9.2 843.5356 SQDG 36:6 9.2 837.4887 Sucrose 5.388_5.409 341.1048_377.0878 Syringetin 3-glucoside 2.6 507.1173 Theaflavin 3.6 563.1228 Thr-Leu 1.1 231.1359 Thr-Phe 1.5 265.12088 Thr-Val-Leu 2.3 330.2054 Tiliroside 3.8 593.1342 trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde 1.9 207.0668 trans-Ferulic acid 2.4 193.0509 trans-Traumatic acid 4.1 227.1297 Tricin methyl ether 5.5 343.0841 Tryptophan 1.2 203.0831 Tyr-Leu 2.2 293.1524 (+)-Usnic acid 6.3 343.0841 Vaccenic acid 6.3 281.25 Val-Ile 1.4 229.1567 Val-Leu 1.9 229.1566 Val-Phe 2.5 263.1416 y-Linolenic acid 6.2 277.2187 METABOLITES_END #END