#METABOLOMICS WORKBENCH CCNR_Lab_20230221_131943 DATATRACK_ID:3759 STUDY_ID:ST002493 ANALYSIS_ID:AN004087 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 Waters Acquity CH:COLUMN_NAME Waters ACQUITY UPLC BEH Amide (150 x 2.1mm,1.7um) CH:COLUMN_TEMPERATURE 40C CH:FLOW_GRADIENT 0-2 min 100% (B), 2-7 min 100%-70% (B), 7.7-9 min 100%-40% (B), 9.5-10.25 min CH:FLOW_GRADIENT 40%-30% (B), 10.25-12.75 min 30%-100% (B), 12.75-16.75 min 100% (B) CH:FLOW_RATE 0.4 mL/min CH:SOLVENT_A 100% water; 10 mM ammonium formiate; 0.125% formic acid CH:SOLVENT_B 95% acetonitrile/5% water; 10 mM ammonium formiate; 0.125% formic acid CH:CHROMATOGRAPHY_TYPE HILIC #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6530 QTOF MS:INSTRUMENT_TYPE QTOF 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 1_15N2-L-Arginine iSTD 1598787.0000 1401512.0000 1075000.0000 1339553.0000 1358949.0000 1505236.0000 1_3-Cyclohexanedicarboxylic acid 481478.0000 184360.0000 103635.0000 675986.0000 386548.0000 890224.0000 1_3 Cyclohexanedione 7353.0000 7105.0000 82168.0000 7777.0000 13591.0000 7462.0000 1_5-Anhydro-D-sorbitol 75635.0000 214830.0000 5124.0000 10680.0000 8684.0000 18288.0000 1_6-Anhydro-.beta.-D-glucose 816375.0000 433349.0000 447453.0000 1546287.0000 618393.0000 1532749.0000 16-Hydroxyhexadecanoic acid 86675.0000 502975.0000 61313.0000 1019700.0000 162230.0000 175735.0000 1_7-Dimethyluric acid 30211.0000 24884.0000 9289.0000 22728.0000 30973.0000 27213.0000 1_CUDA Istd 2516916.0000 1965529.0000 2276458.0000 3043990.0000 2591016.0000 2125228.0000 1_D10-Isoleucine iSTD 271217.0000 264695.0000 261305.0000 291111.0000 243072.0000 248835.0000 1_D10-Leucine iSTD 1409678.0000 1711211.0000 1696829.0000 1828281.0000 1858171.0000 1819591.0000 1_D2-Ornithine iSTD 308113.0000 329434.0000 286415.0000 344976.0000 259693.0000 1_D3-DL-Alanine iSTD 559439.0000 561323.0000 1544402.0000 1362573.0000 577007.0000 1315482.0000 1_D3-DL-Aspartic acid iSTD 3481625.0000 3585113.0000 5744264.0000 2607875.0000 2631666.0000 3413496.0000 1_D3-DL-Glutamic acid iSTD 11078349.0000 12482555.0000 27302194.0000 14416048.0000 13572283.0000 18208264.0000 1_D3-Serine iSTD 5179010.0000 5068044.0000 16513483.0000 4759098.0000 5235088.0000 13245539.0000 1_D5-Glutamic acid iSTD 52834.0000 89256.0000 278240.0000 95302.0000 82841.0000 240514.0000 1_D5-Histidine iSTD 1048754.0000 788249.0000 6942999.0000 1224290.0000 1164266.0000 855275.0000 1_D5-L-Glutamine iSTD 5452890.0000 5756794.0000 17143270.0000 6100094.0000 5798860.0000 10564693.0000 1_D5-Threonine iSTD 127281.0000 54726.0000 468807.0000 230805.0000 97328.0000 395796.0000 1_D7-Arginine iSTD 4515674.0000 3970419.0000 2928274.0000 3910321.0000 4046881.0000 4301651.0000 1_D8-Lysine iSTD 563797.0000 418981.0000 1041238.0000 508101.0000 461043.0000 564890.0000 1_D8-Phenylalanine iSTD 906724.0000 647146.0000 814330.0000 659334.0000 837983.0000 843004.0000 1_D8-Tryptophan iSTD 629493.0000 476299.0000 546572.0000 518207.0000 592364.0000 587112.0000 1-Kestose 12254.0000 502.3300 59096.0000 18718.0000 307226.0000 502.3300 1-Pentanone_ 1-(4-hydroxy-3-methoxyphenyl)-2-(1-pyrrolidinyl)- 19363.0000 31687.0000 11652.0000 4622.0000 224380.0000 175591.0000 1_Val-Tyr-Val iSTD 804219.0000 580912.0000 765718.0000 620059.0000 762235.0000 785309.0000 2_4-Dichlorobenzoic acid 15763.0000 246727.0000 11918.0000 695301.0000 138878.0000 23192.0000 2_6-Dihydroxybenzoic acid 96094.0000 13974167.0000 81810.0000 1212849.0000 4802661.0000 99656.0000 2-alpha-Mannobiose 547791.0000 335892.0000 98968.0000 428432.0000 345559.0000 56412.0000 2-Amino-3-methoxybenzoic acid 2597.0000 8241.0000 109368.0000 4510.0000 4747.0000 5615.0000 2-Chloro-N6-cyclopentyladenosine 27934.0000 222.7100 8663.0000 2227.0000 43890.0000 25210.0000 2-Deoxyuridine 34562.0000 24635.0000 20713.0000 61543.0000 44352.0000 20393.0000 2-Furanpropanoic acid_ 3-carboxy-4-methyl-5-propyl- 28312.0000 1173515.0000 33753.0000 220492.0000 686727.0000 836446.0000 2-Hydroxy-4-methylpentanoic acid 33066.0000 61193.0000 85276.0000 135180.0000 116604.0000 27626.0000 2-Hydroxybenzaldehyde 777912.0000 1434963.0000 433589.0000 630004.0000 2430258.0000 345129.0000 2-Hydroxycinnamic acid 127749.0000 3843431.0000 650906.0000 303310.0000 14293366.0000 835821.0000 2-Hydroxyphenylacetic acid 7179.0000 707086.0000 18598.0000 36660.0000 22032.0000 48959.0000 2-Isopropylmalic acid 6968.0000 239665.0000 582284.0000 16785.0000 98647.0000 1295966.0000 2-Ketogluconic acid 88780.0000 25232.0000 31252.0000 174433.0000 2282465.0000 54399.0000 2-Methylglutaric acid 82987.0000 1077.7300 947631.0000 10777.0000 220712.0000 137021.0000 2^-O-Methylguanosine 98.1100 1187.0000 8721.0000 23295.0000 1068.0000 64729.0000 2^-O-Methyluridine 2012.9900 2012.9900 29206.0000 2012.9900 2012.9900 39754.0000 3-(3-Hydroxyphenyl)propionic acid 30631.0000 25819.0000 6820.0000 195860.0000 124879.0000 17347.0000 (3_4-Dihydroxyphenyl)ethanol 3816.0000 3826560.0000 19302.0000 8337.0000 26692.0000 15851.0000 3-Aminosalicylic acid 114888.0000 117576.0000 65955.0000 162633.0000 75727.0000 51469.0000 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 565465.0000 103684.0000 78735.0000 736357.0000 101877.0000 2606266.0000 3-Hydroxybutyric acid 179964.0000 1920491.0000 730300.0000 2181632.0000 10431627.0000 128140.0000 3-Hydroxyglutaric acid 274816.0000 327740.0000 109284.0000 153442.0000 1284044.0000 125201.0000 3-Hydroxyphenylacetic acid 60025.0000 99768.0000 55961.0000 67323.0000 222700.0000 37333.0000 3-Hydroxyvaleric acid 39474.0000 23961.0000 145524.0000 47040.0000 66591.0000 31678.0000 3-Indoleacetic acid 13875.0000 211724.0000 11865.0000 468802.0000 14027.0000 15838.0000 3-Isochromanone 732.0000 34603.0000 972.0000 53617.0000 48631.0000 73.1700 3-Methyl-2-oxovaleric acid 53913.0000 2665584.0000 137010.0000 329125.0000 132187.0000 46308.0000 3-Methylglutaric acid 82130.0000 1077.7300 655971.0000 10777.0000 114460.0000 135414.0000 3-Methylhistidine 2010.9400 2010.9400 20109.0000 2010.9400 2010.9400 2010.9400 3-Oxopentanoic acid 1868327.0000 1433034.0000 2123508.0000 1315374.0000 2025031.0000 769259.0000 4-Hydroxy-3-methoxymandelic acid 20660.0000 157542.0000 21788.0000 36266.0000 12057.0000 4115.0000 4-Hydroxy-6-methyl-2-pyrone 23110.0000 40444.0000 333249.0000 15725.0000 423566.0000 102072.0000 4-Hydroxyhippuric acid 11730.0000 7989.0000 77.3900 774.0000 2194.0000 898.0000 4-Hydroxyphenyllactic acid 958.0000 283221.0000 9315.0000 2151.0000 3532.0000 1676.0000 4-Hydroxyphenylpyruvic acid 7626.0000 10570.0000 17004.0000 10160.0000 186183.0000 4702.0000 4-Methylcatechol 93.6700 58681.0000 93.6700 2252.0000 2259.0000 6100.0000 4-Methylumbelliferone 1471.6900 132953.0000 1471.6900 1471.6900 1471.6900 1471.6900 4-Pyridoxic acid 13949.0000 97.1300 37294.0000 2626.0000 8264.0000 350609.0000 4-Vinylphenol; 3166.0000 294703.0000 48952.0000 23066.0000 1162395.0000 114309.0000 5_3^-Dihydroxy-6_7_4^-trimethoxyflavone 14320.1000 876033.0000 14320.1000 14320.1000 14320.1000 14320.1000 5.alpha.-Pregnan-3.alpha._17-diol-20-one 3-sulfate 101.6100 70916.0000 101.6100 16430.0000 101.6100 2911.0000 5-Hydroxymethyluridine 47087.0000 676436.0000 707934.0000 216437.0000 504820.0000 45773.0000 6-[5_7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3_4_5-trihydroxyoxane-2-carboxylic acid 10951.8900 109519.0000 10951.8900 10951.8900 1339958.0000 10951.8900 6_7-Dihydroxycoumarin 19555.0000 112809.0000 46888.0000 46956.0000 64368.0000 30135.0000 6.alpha.-Mannobiose 1021818.0000 243017.0000 1136185.0000 1254050.0000 1002703.0000 853270.0000 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside 45141.0000 25608.0000 37614.0000 72.8500 1219543.0000 4700.0000 (.+/-.)7-epi-Jasmonic acid 1743.0000 1337749.0000 24659.0000 608931.0000 47529.0000 29590.0000 7-Hydroxy-3-(4-hydroxyphenyl)-4-methylcoumarin 28440.3600 2570687.0000 28440.3600 29440.2400 28440.3600 28440.3600 9-Hydroperoxy-10E_12Z_15Z-octadecatrienoic acid 25676.0000 977735.0000 40505.0000 1258641.0000 322322.0000 420078.0000 9S-Hydroperoxy-10E_12Z-octadecadienoic acid 279906.0000 2210302.0000 146876.0000 2571628.0000 575170.0000 1046313.0000 Abietic acid? 9075.0000 2688.0000 2328.0000 66726.0000 17446.0000 14408.0000 (+)-Abscisic acid 12490.0000 13560.0000 2283.0000 11317.0000 418626.0000 88205.0000 Abscisic acid 73685.0000 65762.0000 25503.0000 67115.0000 3092925.0000 637402.0000 Acetic acid_ 2_2^-[oxybis(2_1-ethanediyloxy)]bis- 153772.0000 27580.0000 185391.0000 1945366.0000 97173.0000 798847.0000 Aconitic acid 195.3500 176521.0000 100351.0000 3910.0000 1307380.0000 2649.0000 Adenosine 390923.0000 794288.0000 608249.0000 1381800.0000 924126.0000 2320083.0000 Adenosine 5^-monophosphate 8345.0000 205114.0000 39216.0000 82782.0000 124694.0000 2499777.0000 Ala-Ala 17493.0000 66462.0000 31061.0000 209615.0000 63399.0000 585213.0000 Ala-Leu 31628.0000 35677.0000 7967.0000 158798.0000 72752.0000 13066.0000 Alanine 11976.0000 388207.0000 1594140.0000 1108032.0000 465847.0000 217029.0000 Allantoic acid 697.3500 348047.0000 8205.0000 2486630.0000 697.3500 6973.0000 Allantoin 13125.5500 664226.0000 332968.0000 630769.0000 378057.0000 20407361.0000 .alpha.-Guanidinoglutaric acid 40415.0000 362958.0000 858022.0000 69936.0000 267810.0000 5582583.0000 .alpha.-L-Glu-L-Asp 73.9400 73.9400 739.0000 4471.0000 626073.0000 910.0000 Arabitol 1532428.0000 44346.0000 510387.0000 105763.0000 181688.0000 112327.0000 Arginine 798062.0000 595018.0000 86354512.0000 6736498.0000 1091754.0000 2072570.0000 Ascorbic acid 3770.0000 9231.0000 1717393.0000 78.9000 4770.0000 18156.0000 Asparagine 5853312.0000 1339761.0000 20293598.0000 68766976.0000 68187448.0000 37674496.0000 Aspartic acid 2607303.0000 4043256.0000 1444926.0000 3151436.0000 10181166.0000 30640466.0000 .beta.-Gentiobiose 585389.0000 42156.0000 18491.0000 1085.2400 583758.0000 194702.0000 beta-Hydroxymyristic acid 314970.0000 14163.0000 17376.0000 12402.0000 29064.0000 35213.0000 Caftaric acid 15212.0000 22465904.0000 73423.0000 168513.0000 41472.0000 156674.0000 (+)-Catechin 922848.0000 47451.9500 47451.9500 47451.9500 3209418.0000 47451.9500 Caulophyllogenin 119753.0000 4901809.0000 16343.0000 1634.3000 1362623.0000 1634.3000 Cellobiose A 453080.0000 771.0000 52269.0000 111589.0000 164566.0000 124887.0000 Chlorogenic acid 129272.0000 67.6100 67.6100 10781.0000 676.0000 32342.0000 Cinnamic acid 1148.0000 3398.0000 98.3600 2871.0000 67100.0000 4404.0000 Citramalic acid 366461.0000 189009.0000 72338.0000 170720.0000 233051.0000 133283.0000 Citric acid 5066620.0000 8336154.0000 8023928.0000 2739842.0000 64766216.0000 3004232.0000 Citrulline 7933.0000 168182.0000 4075050.0000 165146.0000 57683.0000 253495.0000 Coniferylaldehyde 8032.0000 3015954.0000 46450.0000 143941.0000 175514.0000 64565.0000 Cyanidin-3-glucoside 41162.0000 36311.0000 3631.1100 3631.1100 857403.0000 3631.1100 Cyanidin-3-O-(2^^-O-beta-xylopyranosyl-beta-glucopyranoside) 2090.8300 253224.0000 2090.8300 2090.8300 20908.0000 2090.8300 Cystine 3032.0000 3458.0000 14947.0000 85.8800 180163.0000 31228.0000 Cytidine 45462.0000 14567.0000 41110.0000 71660.0000 225362.0000 453147.0000 Cytidine-5^-monophosphate 95.5100 46081.0000 95.5100 2121.0000 222795.0000 53287.0000 Dehydroascorbic acid; 4358681.0000 4068392.0000 1107634.0000 3153172.0000 27241367.0000 9720212.0000 Dehydro-L-(+)-ascorbic acid dimer 2507139.0000 2684426.0000 231771.0000 1770851.0000 22114730.0000 6493491.0000 D-Gluconic acid 24864.0000 161148.0000 173128.0000 77808.0000 13911.0000 84985.0000 Digalacturonic acid 3217.0000 321.6900 5517.0000 321.6900 11759.0000 1375230.0000 Dihydro-4_4-dimethyl-2_3-furandione 15761.0000 25172.0000 111124.0000 12945.0000 33523.0000 32084.0000 Dihydrodaidzein 5621.0000 877688.0000 2920.0000 2912.0000 14074.0000 2526.0000 Dihydroisoferulic acid 102934.0000 44665.0000 51983.0000 46529.0000 210253.0000 103025.0000 DL-Isocitric acid lactone 131376.0000 108091.0000 1895974.0000 70271.0000 1371668.0000 815662.0000 D-Lyxose 83658012.0000 3836608.0000 11323564.0000 50305958.0000 52053342.0000 47012223.0000 D-Psicose 59175665.0000 8947537.0000 15945563.0000 56667575.0000 54562046.0000 53972196.0000 D-Pyroglutamic acid 796103.0000 338827.0000 1587592.0000 3002772.0000 2922301.0000 14345997.0000 D-(+)-Raffinose 1800597.0000 2819.4400 19372893.0000 101961.9300 32965.9300 2819.4400 D-(+)-Ribonic acid .gamma.-lactone 256018.3200 959458.0000 6153659.0000 666826.0000 776382.0000 741806.0000 D-Ribose 1-phosphate 41085.0000 305.9700 305.9700 71166.0000 67873.0000 364968.0000 D-(+)-Trehalose 1374098.0000 4780923.0000 1435206.0000 4373523.0000 4866880.0000 515744.0000 D-Turanose 9965965.0000 228328.0000 355728.0000 12218803.0000 10674946.0000 10669615.0000 D-Xylose 18702535.0000 2078486.0000 688922.0000 22053610.0000 20237648.0000 19626257.0000 D-Xylulose 36505701.0000 1312381.0000 4324292.0000 21825380.0000 22161250.0000 20151261.0000 Ellagic acid 137.7700 75482.0000 1378.0000 137.7700 2777.0000 137.7700 Engeletin 2830.0000 837921.0000 121.2900 1213.0000 5632423.0000 4310.0000 Epicatechin 1133648.0000 11145.1200 11145.1200 11145.1200 3837737.0000 11145.1200 Ferulic acid 47993.0000 279257.0000 137175.0000 144058.0000 108127.0000 341874.0000 Fructose-1-phosphate 129256.0000 198042.0000 24761.0000 225532.0000 1125180.0000 1418466.0000 Galactonic acid 102621.0000 735553.0000 1157324.0000 441830.0000 31704.0000 783798.0000 gamma-Glutamylleucine 530.9800 530.9800 8929089.0000 5310.0000 530.9800 530.9800 gamma-Glutamylmethionine 265.4600 265.4600 2734693.0000 265.4600 265.4600 2655.0000 .gamma.-Glutamyl-(S)-allyl-L-cysteine 98103.7600 3211.7600 116886721.0000 18069.0000 374.0600 26448.0000 gamma-Glutamyltyrosine; 374.2300 374.2300 998211.0000 374.2300 374.2300 374.2300 Geniposide 17878.0000 33806.0000 454720.0000 5539.0000 21296.0000 116341.0000 Gentianose 634184.0000 924435.0000 53352.0000 2003381.0000 389698.0000 6631.0000 Gentisinic acid 124076.0000 54263.0000 102290.0000 23884.0000 1646582.0000 83526.0000 Geranic acid 1960.0000 588.0000 58.7700 1569.0000 97395.0000 6258.0000 Glu-Asn 115.7300 115.7300 16917.0000 78026.0000 198359.0000 32631.0000 Glucose 146589726.0000 5440956.0000 18807616.0000 88026240.0000 90006206.0000 82477190.0000 Glucose-1-phosphate 393223.0000 378466.0000 36666.0000 847366.0000 593381.0000 2441934.0000 Glucose-6-phosphate 355093.0000 690564.0000 67556.0000 985011.0000 3064776.0000 1648567.0000 Glucuronic acid B 73667.0000 73393.0000 29587.0000 42804.0000 185278.0000 931853.0000 Glu-Gln 824.0400 20464.0000 8240.0000 409673.0000 96422.0000 227554.0000 Glu-Phe 30264.0000 2527.0000 61809128.0000 17072.0000 57.2200 24492.0000 Glutamic acid 5894961.0000 40452704.0000 57079460.0000 7735918.0000 32070920.0000 420911328.0000 Glutamine 530301.0000 6722871.0000 15277172.0000 245246576.0000 36705132.0000 194101344.0000 Glutaric acid 2321902.0000 1039942.0000 2043830.0000 515056.0000 1184836.0000 1770372.0000 Glutathione (oxidized) 686.0000 15322.0000 2166.0000 5828.0000 55288.0000 28794.0000 Glutathione (reduced) 27719.0000 70962.0000 77650.0000 31543.0000 5193972.0000 2053684.0000 Glu-Thr 445.0600 445.0600 64108.0000 4451.0000 445.0600 445.0600 Glyceraldehyde 45652040.0000 2772964.0000 2350268.0000 54084032.0000 48607544.0000 47832324.0000 Gly-Ile 139513.0000 18328.0000 21075.0000 164079.0000 273017.0000 45358.0000 Gly-Tyr 91.2000 4223.0000 52186.0000 17884.0000 2796.0000 1152.0000 Guanine 62365.0000 314806.0000 29946.0000 562790.0000 72432.0000 148017.0000 Guanosine 164094.0000 213445.0000 322749.0000 394856.0000 212632.0000 1529705.0000 Guanosine-3^_5^-cyclic monophosphate 32686.0000 40572.0000 21179.0000 114357.0000 53957.0000 57.3900 Guanosine-5^-monophosphate 2926.0000 38505.0000 267.6600 6831.0000 4096.0000 174891.0000 Hippuric acid 28418.0000 96845.0000 2332.0000 3779.0000 2772.0000 209749.0000 His-Thr 318067.0000 341687.0000 244065.0000 197747.0000 1154364.0000 692910.0000 Histidine 72453.0000 100401.0000 9353882.0000 1591860.0000 251808.0000 1711565.0000 Homogentisic acid 2870.0000 1680608.0000 7838.0000 11233.0000 17660.0000 12238.0000 Homoserine 27289.0000 80416.0000 492403.0000 650800.0000 138167.0000 830397.0000 Homovanillic acid 2967.0000 47955.0000 5273.0000 132.0400 71060.0000 191120.0000 Hyperoside 103476.0000 5908.0000 149.9100 149.9100 63396.0000 1499.0000 Hypoxanthine 145006.0000 233176.0000 207378.0000 624535.0000 446123.0000 73272.0000 Indole-3-carboxaldehyde 176535.0000 3126607.0000 175360.0000 1953338.0000 157500.0000 215103.0000 Indole-3-carboxylic acid 116.5400 27035.0000 4047.0000 42275.0000 4556.0000 116.5400 Inosine 232739.0000 286067.0000 158165.0000 586625.0000 459786.0000 105574.0000 Isocitric acid 72883.0000 152058.0000 76750.0000 71030.0000 378478.0000 87002.0000 Isoleucine 62467.0000 71911.0000 46779.0000 723880.0000 63450.0000 140957.0000 Isomaltose 76303.0000 910087.0000 6893.0000 60584.0000 43944.0000 147316.0000 Isomaltose B 61783.0000 498028.0000 17028.0000 44648.0000 30248.0000 159547.0000 Kaempferol 1746.0000 119812.0000 1876.0000 171.6700 1643913.0000 171.6700 Kaempferol-3-O-rutinoside 1509.0000 65569.0000 150.8600 150.8600 414254.0000 150.8600 Ketoisovaleric acid 42342.0000 511134.0000 269923.0000 124103.0000 146386.0000 41377.0000 Kynurenic acid 100.2300 370093.0000 28080.0000 19718.0000 139710.0000 4278.0000 Lactitol 298758.0000 936.5000 12158.0000 936.5000 936.5000 936.5000 Lactose B 473627.0000 335892.0000 18293.0000 88225.0000 277196.0000 56412.0000 Laminaritetraose 8832.3800 8832.3800 1427723.0000 204700.0000 8832.3800 8832.3800 Leu-Ile 72615.0000 141552.0000 28982.0000 234732.0000 135813.0000 113496.0000 L-Fucitol 40260350.0000 136305.0000 208085.0000 88658.0000 107995.0000 54051.0000 L-Gulono-1_4-lactone 709055.0000 1049544.6200 128401.0000 179341.6200 1713904.0000 4171195.0000 L-Homocitrulline 101.1700 101.1700 4489136.0000 2356.0000 101.1700 1802.0000 Linoleic acid 22619.0000 62450.0000 71252.0000 563714.0000 34056.0000 62754.0000 L-NG-Monomethylarginine 4933.4400 4933.4400 465492.0000 49334.0000 4933.4400 56012.0000 L-Sorbose 161353954.0000 13523794.0000 33862452.0000 101394036.0000 104060506.0000 100149872.0000 Luteolin 7-methyl ether 1095.0000 266878.0000 109.5200 6373.0000 16667.0000 1544.0000 Lysine 86384.0000 42008.0000 3520597.0000 376488.0000 136666.0000 328306.0000 Malic acid 41552013.0000 44455825.0000 11199006.0000 47274537.0000 14006499.0000 46021250.0000 Maltose 592864.0000 151917.0000 52269.0000 170532.0000 245262.0000 79035.0000 Maltotriose 329418.0000 197328.0000 68873.0000 348311.0000 154686.0000 31310.0000 Manninotriose 118.1300 251767.0000 1181.0000 118.1300 118.1300 118.1300 Melezitose 1410853.0000 62210.2700 5473663.0000 3781700.0000 19369.2700 17269.6000 Melibiose B 20801.0000 440536.0000 1381.0000 43206.0000 10263.0000 99935.0000 Mesaconic acid 1445760.0000 1504246.0000 209580.0000 1065050.0000 7820737.0000 3512265.0000 Methionine 77081.0000 9952.0000 39165.0000 210205.0000 225917.0000 684537.0000 Methionine sulfoxide 64568.0000 83613.0000 88762.0000 198313.0000 116097.0000 66801.0000 Methyl-beta-galactopyranoside 851657.0000 18622.0000 37090.0000 851.0000 85.0600 6599.0000 Methylgallate 9845.0000 9575.0000 292128.0000 5585.0000 4059.0000 6287.0000 Mucic acid 613.0000 10020.0000 2385.0000 1105.0000 43575.0000 25646.0000 myo-Inositol 4743486.0000 10904181.0000 29866609.0000 16947120.0000 8308957.0000 4462247.0000 N2_N2-Dimethylguanosine 81.2000 81.2000 2063.0000 812.0000 81.2000 96978.0000 N-Acetyl-D-glucosamine 512639.0000 670353.0000 478709.0000 1595866.0000 602670.0000 4740884.0000 N-Acetylglutamic acid 136.6500 92711.0000 5442.0000 136.6500 12478.0000 136.6500 N-Acetylhistidine 1155.1900 1155.1900 156925.0000 245249.0000 1155.1900 75417.0000 N-Acetyl-L-alanine 30575.0000 218939.0000 2285712.0000 170065.0000 47564.0000 32964.0000 N-Acetyl-L-glutamine 15674.1700 285137.0000 713541.0000 12027481.0000 1696785.0000 9861406.0000 N-Acetylmethionine 1821.0000 15930.0000 43658.0000 125983.0000 18684.0000 26786.0000 N-Acetylneuraminic acid 45579.0000 404.5600 27214.0000 23546.0000 61234.0000 872752.0000 N-Acetylserine 42037.0000 6322.0000 75896.0000 348164.0000 393884.0000 415267.0000 N-Acetyltryptophan 1632.0000 78644.0000 2584.0000 6605.0000 3526.0000 1855.0000 N-.alpha.-Acetyl-L-ornithine 14894.0000 560841.0000 306658.0000 223649.0000 49.0000 236911.0000 N-epsilon-Acetyllysine 104.1600 4334.0000 1201086.0000 136457.0000 14730.0000 508622.0000 N-Methylalanine 294164.0000 2124020.0000 3082558.0000 394712.0000 1622398.0000 23984550.0000 N-Methylglutamic acid 256.6700 249511.0000 41123.0000 95485.0000 6309.0000 228626.0000 N-Methylserine 321.0400 321.0400 177281.0000 34528.0000 3210.0000 99740.0000 N-Methylvaline 84106.0000 156413.0000 163314.0000 1349479.0000 194414.0000 443069.0000 N_N-Dimethylarginine 854.2400 8542.0000 59400.0000 14942.0000 854.2400 52267.0000 O_O-Dimethyl dithiophosphate 113917.0000 11391.7000 11391.7000 11391.7000 6849706.0000 11391.7000 O-Phosphocolamine 18989.0000 2531.0000 2545.0000 40763.0000 47802.0000 162170.0000 Ornithine 5375.0000 1751.0000 323822.0000 29227.0000 2622.0000 9725.0000 Orotic acid 10449.3800 1685654.0000 237704.0000 41138.0000 100587.0000 46269.3800 Palatinose 3698375.0000 10036.3800 1738442.0000 659400.0000 1955740.0000 303733.0000 Palmitic acid 120332.0000 156586.0000 172734.0000 122422.0000 457655.0000 368044.0000 P-Anisic acid 37372.0000 4678269.0000 94215.0000 76304.0000 197812.0000 68630.0000 Pantothenic acid 1075365.0000 1343153.0000 1695925.0000 3269363.0000 1512366.0000 1974778.0000 Phenylalanine 104672.0000 184252.0000 609097.0000 1154945.0000 242890.0000 2665015.0000 Phloretin 46663.0000 180.1700 180.1700 180.1700 1323858.0000 2422.0000 Phlorizin 361461.0000 1736.8400 1736.8400 1736.8400 148225.0000 1736.8400 Phloroglucinocarboxaldehyde 117518.0000 250388.0000 65441.0000 74954.0000 3439866.0000 426538.0000 Procyanidin B2 4265.5600 4265.5600 4265.5600 4265.5600 432759.0000 4265.5600 Propionic acid 18342.0000 25906.0000 79452.0000 24695.0000 36656.0000 38256.0000 Pseudouridine 12659.0000 26549.0000 340844.0000 110306.0000 23140.0000 595115.0000 Psicose 1572617.0000 474059.0000 1826578.0000 772859.0000 678083.0000 986635.0000 Pyroglutamic acid 404543.0000 2564323.0000 3743440.0000 480294.0000 1992869.0000 28053580.0000 Pyrrole-2-carboxylic acid 95788.0000 116906.0000 87718.0000 310223.0000 69190.0000 399179.0000 Pyruvic acid 783248.0000 6721436.0000 39036212.0000 1556734.0000 1437154.0000 535000.0000 Quinic acid 4688189.0000 26410.0000 91628.0000 585844.0000 219.5700 1057380.0000 rac-Glycerol 3-phosphate 66225.0000 187619.0000 17069.0000 317098.0000 109441.0000 235872.0000 Raffinose 117752.0000 128515.0000 5505.0000 298602.0000 44412.0000 550.4600 Ribose-5-phosphate 5931.0000 28955.0000 2249.0000 23470.0000 22009.0000 105175.0000 Ribose A 197205.0000 153355.0000 27499.0000 113346.0000 211006.0000 222304.0000 Salicylic acid 497021.0000 5197834.0000 280512.0000 487675.0000 2363772.0000 429827.0000 Salidroside 52755.0000 557355.0000 108102.0000 18605.0000 819781.0000 129494.0000 Serine 895631.0000 2073678.0000 10756372.0000 8029172.0000 6864942.0000 7314542.0000 Ser-Val 136.2800 7124.0000 128463.0000 492675.0000 136.2800 28629.0000 Sinapic acid 17509.0000 181.0800 24017.0000 51129.0000 8115.0000 3097.0000 Sorbitol 308106976.0000 91233.0000 17443838.0000 1212090.0000 980532.0000 526602.0000 S-Sulfocysteine 498.4700 498.4700 547061.0000 498.4700 498.4700 498.4700 Stachyose 158132.0000 793120.0000 1214.0000 1437.0000 121.4200 121.4200 Succinic acid 8620308.0000 141064320.0000 52952928.0000 81822000.0000 67485504.0000 11053593.0000 Sucrose 255360638.0000 1148814.0000 43134120.0000 46938141.0000 152131437.0000 3864257.0000 Sulfoacetic acid 31641.0000 17186.0000 1564254.0000 64181.0000 30937.0000 39400.0000 Tagatose 96434456.0000 2803579.0000 3500662.0000 117888180.0000 116682512.0000 105298968.0000 Tartaric acid 54355.0000 20332228.0000 252411.0000 773294.0000 24522.0000 366140.0000 Taurine 136736.0000 139.9000 4485.0000 220023.0000 589678.0000 70939.0000 Taurocholic acid 1114647.0000 803920.0000 487349.0000 7791104.0000 6020276.0000 47614.0000 Threonine 261607.0000 1318223.0000 3806648.0000 16175956.0000 2880809.0000 13094672.0000 Thr-Val 89160.0000 3729.0000 20786.0000 345159.0000 34878.0000 13165.0000 Tiliroside 134.6100 134.6100 134.6100 134.6100 224195.0000 134.6100 trans-3_5-Dimethoxy-4-hydroxycinnamaldehyde 919.0000 89.7200 89.7200 238905.0000 89.7200 1011.0000 trans-4-Hydroxy-L-proline 36034.0000 30151.0000 977222.0000 1199411.0000 239146.0000 96088.0000 trans-Ferulic acid 926.0000 1733375.0000 984.0000 24244.0000 11337.0000 116581.0000 trans-Traumatic acid 124904.0000 2032764.0000 40540.0000 1659108.0000 208436.0000 145101.0000 Tryptophan 22886.0000 72951.0000 271498.0000 564066.0000 581585.0000 700122.0000 Uridine; 10937365.0000 10438571.0000 8186690.0000 36074126.0000 6744562.0000 46749997.0000 Uridine-5-diphosphoacetylglucosamine 3168.0000 46627.0000 26505.0000 6707.0000 7101.0000 9201.0000 Uridine 5^-monophosphate 15583.0000 701197.0000 39308.0000 115597.0000 174798.0000 1076508.0000 Uridine diphosphate galactose 12911.0000 213223.0000 55447.0000 44858.0000 366128.0000 227573.0000 Ursolic acid 360235.0000 416724.0000 930.6700 9307.0000 56284.0000 18603.0000 Val-Glu 180.6700 180.6700 2776890.0000 180.6700 180.6700 1807.0000 Valine 7893.0000 19688.0000 75734.0000 593203.0000 111953.0000 115227.0000 Val-Leu 92396.0000 115000.0000 46872.0000 338008.0000 145904.0000 43177.0000 Vanillic acid 59631.0000 20435.0000 36140.0000 44849.0000 197710.0000 69006.0000 Verbascose 10574.8600 51687.0000 1196429.0000 10574.8600 10574.8600 10574.8600 Vitamin C 15882.0000 16097.0000 107170.0000 20790.0000 5756686.0000 1682038.0000 Xylose 2202744.0000 25392.0000 10524.0000 243842.0000 2224439.0000 198950.0000 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 1_15N2-L-Arginine iSTD 9.5 175.0975 1,3-Cyclohexanedicarboxylic acid 1.3 171.0653 1,3 Cyclohexanedione 1.4 111.0439 1,5-Anhydro-D-sorbitol 4.1 163.0602 1,6-Anhydro-.beta.-D-glucose 8 101.0231_161.0445 16-Hydroxyhexadecanoic acid 1.2 271.2278 1,7-Dimethyluric acid 4.1 195.0515 1_CUDA Istd 1.2 339.265 1_D10-Isoleucine iSTD 7.1 140.1489 1_D10-Leucine iSTD 6.9 140.1489 1_D2-Ornithine iSTD 259693 ESI (-) 1_D3-DL-Alanine iSTD 8 91.0579 1_D3-DL-Aspartic acid iSTD 9.3 135.0478 1_D3-DL-Glutamic acid iSTD 8.7 149.0636 1_D3-Serine iSTD 8.6 107.0528 1_D5-Glutamic acid iSTD 8.9 151.0762 1_D5-Histidine iSTD 9.4 159.0924 1_D5-L-Glutamine iSTD 8.5 150.092 1_D5-Threonine iSTD 8.3 123.0811 1_D7-Arginine iSTD 9.5 180.1474 1_D8-Lysine iSTD 9.5 153.1473 1_D8-Phenylalanine iSTD 6.8 172.1209 1_D8-Tryptophan iSTD 6.8 211.1322 1-Kestose 9.4 549.1675 1-Pentanone, 1-(4-hydroxy-3-methoxyphenyl)-2-(1-pyrrolidinyl)- 1 276.1602 1_Val-Tyr-Val iSTD 6.8 378.2031 2,4-Dichlorobenzoic acid 1.4 188.9507 2,6-Dihydroxybenzoic acid 1.1 153.0182 2-alpha-Mannobiose 8.8 341.1089 2-Amino-3-methoxybenzoic acid 1.2 166.05 2-Chloro-N6-cyclopentyladenosine 1.4 368.1147 2-Deoxyuridine 2.9 227.0669 2-Furanpropanoic acid, 3-carboxy-4-methyl-5-propyl- 2.2 239.0921 2-Hydroxy-4-methylpentanoic acid 1.7 131.0701 2-Hydroxybenzaldehyde 1.1 121.0282 2-Hydroxycinnamic acid 5.7 163.039 2-Hydroxyphenylacetic acid 1.4 151.0392 2-Isopropylmalic acid 8.8 175.0602 2-Ketogluconic acid 8.4 193.0345 2-Methylglutaric acid 2.2 145.0495 2'-O-Methylguanosine 5.7 296.0998 2'-O-Methyluridine 2.1 257.0779 3-(3-Hydroxyphenyl)propionic acid 1.4 165.0547 (3,4-Dihydroxyphenyl)ethanol 1.4 153.0546 3-Aminosalicylic acid 1.2 108.0442 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid 9 267.0721 3-Hydroxybutyric acid 1.8 103.0387 3-Hydroxyglutaric acid 7.7 147.0287 3-Hydroxyphenylacetic acid 1.1 151.0389 3-Hydroxyvaleric acid 2 117.0544 3-Indoleacetic acid 1.2 174.0551 3-Isochromanone 1.8 147.0459 3-Methyl-2-oxovaleric acid 2.5 129.0545 3-Methylglutaric acid 2.2 145.0495 3-Methylhistidine 9.4 168.0768 3-Oxopentanoic acid 1.7 115.0388 4-Hydroxy-3-methoxymandelic acid 4.5 197.042 4-Hydroxy-6-methyl-2-pyrone 1.4 125.0232 4-Hydroxyhippuric acid 5.8 194.0451 4-Hydroxyphenyllactic acid 3.9 181.0497 4-Hydroxyphenylpyruvic acid 1.1 179.0341 4-Methylcatechol 1.2 123.0439 4-Methylumbelliferone 1.2 175.0389 4-Pyridoxic acid 2.5 182.045 4-Vinylphenol; 1.4 119.049 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone 1.1 343.0822 5.alpha.-Pregnan-3.alpha.,17-diol-20-one 3-sulfate 1.4 413.2004 5-Hydroxymethyluridine 6.2 273.0747 6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid 6.7 491.0831 6,7-Dihydroxycoumarin 1.4 177.0184 6.alpha.-Mannobiose 8.4 455.1016 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside 5.6 461.1665 (.+/-.)7-epi-Jasmonic acid 1.1 209.1177 7-Hydroxy-3-(4-hydroxyphenyl)-4-methylcoumarin 1.2 267.0662_327.0872 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid 1.1 309.207 9S-Hydroperoxy-10E,12Z-octadecadienoic acid 1.1 293.2121 Abietic acid? 1 301.2173 (+)-Abscisic acid 1.2 153.0909 Abscisic acid 1.2 263.1287 Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis- 8 119.0337 Aconitic acid 7.7 173.0082 Adenosine 4.8 266.0894_302.0661 Adenosine 5'-monophosphate 9 346.0556 Ala-Ala 8.3 159.0764 Ala-Leu 7.6 201.1237 Alanine 8 88.0391 Allantoic acid 8.6 132.0403 Allantoin 5.6 157.0356_193.0126 .alpha.-Guanidinoglutaric acid 8.9 146.0448 .alpha.-L-Glu-L-Asp 7.9 261.0727 Arabitol 6.9 151.0601 Arginine 9.5 173.1033 Ascorbic acid 8.7 175.0238 Asparagine 8.7 131.045 Aspartic acid 9.2 132.029 .beta.-Gentiobiose 5.7 221.0662_257.0432 beta-Hydroxymyristic acid 1.1 243.1962 Caftaric acid 9.9 149.0079 (+)-Catechin 2.3 289.0717 Caulophyllogenin 1.4 487.3427 Cellobiose A 8.6 341.1088 Chlorogenic acid 7 353.0879 Cinnamic acid 1.2 147.044 Citramalic acid 9.5 147.0287 Citric acid 9.3 191.0188 Citrulline 8.8 174.0874 Coniferylaldehyde 1.1 177.0548 Cyanidin-3-glucoside 4.5 447.0931 Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside) 6.1 579.1357 Cystine 9.9 239.0162 Cytidine 6.8 242.0779 Cytidine-5'-monophosphate 9.5 322.0443 Dehydroascorbic acid; 4.3 112.9867_173.0081 Dehydro-L-(+)-ascorbic acid dimer 4.3 142.9974_173.0082_347.0254 D-Gluconic acid 10.8 195.0502 Digalacturonic acid 10.2 369.0672 Dihydro-4,4-dimethyl-2,3-furandione 1.4 127.0389 Dihydrodaidzein 2 149.0233 Dihydroisoferulic acid 1.2 195.065 DL-Isocitric acid lactone 7.9 173.0082 D-Lyxose 7.5 89.0230_149.0444 D-Psicose 7.6 101.0231_161.0445_215.0321 D-Pyroglutamic acid 7.7 128.0341 D-(+)-Raffinose 9.2 503.1616_539.1384_549.1671 D-(+)-Ribonic acid .gamma.-lactone 9.2 105.0180_165.0395_165.0394 D-Ribose 1-phosphate 9.6 229.0114 D-(+)-Trehalose 9.3 341.1087_377.0855_387.1143 D-Turanose 7.7 83.0125_143.0338 D-Xylose 7.7 71.0125_131.0337 D-Xylulose 7.4 71.0125_131.0338 Ellagic acid 9.3 300.9962 Engeletin 1.4 287.0559 Epicatechin 2.8 289.0716 Ferulic acid 1.3 193.0498 Fructose-1-phosphate 9.5 259.0222 Galactonic acid 10.2 195.0502 gamma-Glutamylleucine 8 259.1297 gamma-Glutamylmethionine 8.4 277.0861 .gamma.-Glutamyl-(S)-allyl-L-cysteine 8.3 289.0861_271.0757 gamma-Glutamyltyrosine; 8.6 309.1091 Geniposide 4.4 387.1297 Gentianose 9.5 549.1674 Gentisinic acid 2.4 153.0182 Geranic acid 1 167.1067 Glu-Asn 9.7 260.0888 Glucose 7.5 119.0337_179.0551 Glucose-1-phosphate 9.6 241.0115_259.0222 Glucose-6-phosphate 9.8 259.0222 Glucuronic acid B 9.2 193.0345 Glu-Gln 9.6 274.1045 Glu-Phe 8.1 293.1141 Glutamic acid 8.7 146.0446 Glutamine 8.5 145.0606 Glutaric acid 2.7 131.0338 Glutathione (oxidized) 10.2 611.1432 Glutathione (reduced) 9 306.0763 Glu-Thr 9.1 247.0932 Glyceraldehyde 7.7 89.0231 Gly-Ile 7.7 187.1097 Gly-Tyr 8.1 237.0877 Guanine 6.4 150.041 Guanosine 7.1 282.0843 Guanosine-3',5'-cyclic monophosphate 8.3 344.0402 Guanosine-5'-monophosphate 9.6 362.0506 Hippuric acid 3 178.05 His-Thr 1.4 255.1058 Histidine 9.4 154.0611 Homogentisic acid 1.2 149.0233 Homoserine 8.3 118.0497 Homovanillic acid 1.4 181.0497 Hyperoside 5.6 463.0883 Hypoxanthine 4.8 135.0258 Indole-3-carboxaldehyde 1.1 144.0443 Indole-3-carboxylic acid 1.3 160.0394 Inosine 6.2 267.0735 Isocitric acid 2.7 111.0058 Isoleucine 7.1 130.0862 Isomaltose 9.2 387.1143 Isomaltose B 9.1 341.1088 Kaempferol 1.4 285.0403 Kaempferol-3-O-rutinoside 6.1 593.1517 Ketoisovaleric acid 3.1 115.0388 Kynurenic acid 6.1 188.0345 Lactitol 8.9 343.1244 Lactose B 8.9 341.1087 Laminaritetraose 9.7 665.2150_701.1918 Leu-Ile 6 243.1711 L-Fucitol 5.2 165.0758_201.0528 L-Gulono-1,4-lactone 4.9 195.0502_177.0395_213.0165 L-Homocitrulline 8.2 171.0765 Linoleic acid 1 279.2328 L-NG-Monomethylarginine 9.2 187.1192 L-Sorbose 7.4 179.0551_215.0321 Luteolin 7-methyl ether 1.2 299.0559 Lysine 9.5 145.0971 Malic acid 9.4 133.0130_193.0345 Maltose 8.7 341.1088 Maltotriose 9.6 549.1674_503.1619 Manninotriose 9.9 503.1617 Melezitose 9.3 549.1671_503.1617_539.1383 Melibiose B 9.2 341.1086 Mesaconic acid 4.3 129.0181 Methionine 7.3 148.0426 Methionine sulfoxide 8.5 164.0377 Methyl-beta-galactopyranoside 5.2 193.0681 Methylgallate 1.4 183.0291 Mucic acid 10.2 209.0297 myo-Inositol 8.8 179.0551_215.0321_225.061 N2,N2-Dimethylguanosine 5.5 310.1155 N-Acetyl-D-glucosamine 7.1 256.0591_266.0881 N-Acetylglutamic acid 7.6 188.0555 N-Acetylhistidine 8 196.072 N-Acetyl-L-alanine 4.8 130.0497 N-Acetyl-L-glutamine 8.7 127.0501_145.0608 N-Acetylmethionine 3.1 190.0535 N-Acetylneuraminic acid 9.3 308.0987 N-Acetylserine 7.7 146.0446 N-Acetyltryptophan 2.7 245.0928 N-.alpha.-Acetyl-L-ornithine 8.2 173.0922 N-epsilon-Acetyllysine 8 187.108 N-Methylalanine 8.7 102.0547 N-Methylglutamic acid 8.4 160.0605 N-Methylserine 8 118.0497 N-Methylvaline 6.9 130.0861 N,N-Dimethylarginine 8.9 201.1349 O,O-Dimethyl dithiophosphate 1 156.9541 O-Phosphocolamine 9.3 140.0106 Ornithine 9.6 131.0813 Orotic acid 7.3 111.0187_155.0087 Palatinose 8.5 341.1086_377.0855 Palmitic acid 1 255.2328 P-Anisic acid 1.2 151.0389 Pantothenic acid 3.3 218.1028 Phenylalanine 6.8 164.0706 Phloretin 1.4 273.0768 Phlorizin 3.7 435.1295 Phloroglucinocarboxaldehyde 1.4 153.0182 Procyanidin B2 6 577.1352 Propionic acid 1.7 73.0281 Pseudouridine 6.9 243.0619 Psicose 5.7 179.0552_215.0322 Pyroglutamic acid 8.7 128.0341 Pyrrole-2-carboxylic acid 4.8 110.0234 Pyruvic acid 5.2 87.0074 Quinic acid 9.6 191.0529 rac-Glycerol 3-phosphate 8.9 171.0054 Raffinose 9.5 503.1617 Ribose-5-phosphate 9.3 229.0115 Ribose A 4.3 149.0444 Salicylic acid 1.4 137.0232 Salidroside 4.4 345.1188 Serine 8.6 104.034 Ser-Val 8 203.1031 Sinapic acid 1.4 223.0641 Sorbitol 7.7 181.0707 S-Sulfocysteine 8 199.9686 Stachyose 10 665.215 Succinic acid 3.9 117.0179 Sucrose 8.4 341.1085_377.0854 Sulfoacetic acid 8.2 138.9695 Tagatose 7.7 119.0337_179.0551 Tartaric acid 10 149.008 Taurine 7.7 124.0061 Taurocholic acid 6.1 514.2842 Threonine 8.2 118.0497 Thr-Val 7.7 217.1187 Tiliroside 3 593.1303 trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde 2.7 207.0656 trans-4-Hydroxy-L-proline 8 130.0497 trans-Ferulic acid 1.2 193.0498 trans-Traumatic acid 1.3 227.1283 Tryptophan 6.8 203.0819 Uridine; 4.8 243.0618_279.0387 Uridine-5-diphosphoacetylglucosamine 9.9 606.0739 Uridine 5'-monophosphate 9.1 323.0284 Uridine diphosphate galactose 10 565.0479 Ursolic acid 1.1 455.353 Val-Glu 8.4 245.1138 Valine 7.7 116.0704 Val-Leu 6.7 229.1553 Vanillic acid 1.3 167.0339 Verbascose 10.3 827.2685 Vitamin C 1.4 175.0238 Xylose 6.1 149.0444 METABOLITES_END #END