#METABOLOMICS WORKBENCH CCNR_Lab_20230221_131943 DATATRACK_ID:3759 STUDY_ID:ST002493 ANALYSIS_ID:AN004090 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 POSITIVE #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 11-Ketofusidic acid 9003.0000 2650865.0000 9003.0000 9003.0000 9003.0000 9003.0000 1_2-Dilinoleoylglycerol 885376.0000 2598589.0000 1040611.0000 744199.0000 340638.0000 5586860.0000 1_2-hydroxyfluorene-d9 iSTD_[M+H]+_ZDOIAPGLORMKTR-MFNUZUOVSA-N 577432.0000 296993.0000 563766.0000 393455.0000 411825.0000 453181.0000 13-cis-Retinal 1271.0000 12705.0000 1271.0000 1271.0000 1271.0000 1271.0000 1_4a-dimethyl-9-oxo-7-propan-2-yl-3_4_10_10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 13117.0000 1874857.0000 588527.0000 7055250.0000 9418.0000 534313.0000 1-(4-Ethoxycarbonylphenyl)-2-(4-fluorobenzylthio)-5-(2-ethoxy-5-pyrimidinylmethyl)-4-pyrimidinone 627.0000 627.0000 627.0000 627.0000 627.0000 516688.0000 1_5-Dicaffeoylquinic acid 438.0000 438.0000 438.0000 2401028.0000 438.0000 1054623.0000 15-Ketoprostaglandin A1 55368.0000 2511949.0000 46318.0000 9225023.0000 69556.0000 800310.0000 15-Ketoprostaglandin E2 67581.0000 1109900.0000 182669.0000 9923953.0000 177929.0000 4500602.0000 16_16-Dimethylprostaglandin A2 436.0000 1093221.0000 436.0000 3631835.0000 6457.0000 346612.0000 17.alpha.-Nandrolone 7186.0000 206012.0000 7186.0000 10737887.0000 123928.0000 122481.0000 17-Phenyltrinorprostaglandin E2 16906.0000 21473.0000 8728.0000 19091460.0000 554013.0000 2886833.0000 18.alpha.-Glycyrrhetinic acid 1302302.0000 2169003.0000 4590.0000 4590.0000 202449.0000 3918727.0000 1_Apigenin-d5 iSTD_[M+H]+_KZNIFHPLKGYRTM-DKFMXDSJSA-N 34803448.0000 31730860.0000 31820548.0000 24355308.0000 32382618.0000 30831342.0000 1_Caffeine-d10 iSTD_[M+H]+_RYYVLZVUVIJVGH-GQALSZNTSA-N 38728504.0000 40348572.0000 13456004.0000 40770060.0000 36708280.0000 38362576.0000 1_CUDA iSTD_[M+H]+_HPTJABJPZMULFH-UHFFFAOYSA-N 387190144.0000 344808800.0000 535002272.0000 361705600.0000 360240000.0000 417543296.0000 1_Daidzein-d4 iSTD_[M+H]+_ZQSIJRDFPHDXIC-RHQRLBAQSA-N 45342444.0000 37416564.0000 37563256.0000 42348504.0000 39094920.0000 37778208.0000 1_(-)-Epigallocatechin Gallate-d3/d4 iSTD_[M+H]+_WMBWREPUVVBILR-TWUCOEJKSA-N 2101670.0000 1786213.0000 1165434.0000 1574214.0000 1378388.0000 1369702.0000 1-Ethyl-4-piperidinylamine 470.0000 6642.0000 470.0000 470.0000 97437.0000 470.0000 1_Genistein-d4 iSTD_[M+H]+_TZBJGXHYKVUXJN-RHQRLBAQSA-N 25111440.0000 21789974.0000 23060072.0000 21314056.0000 22656954.0000 22116452.0000 1-Hexadecylpyridinium cation 50.0000 50.0000 50.0000 50.0000 50.0000 2212.0000 1_Hippuric acid-d5 iSTD_[M+H]+_QIAFMBKCNZACKA-RALIUCGRSA-N 303981344.0000 313537408.0000 67936912.0000 316365856.0000 277125984.0000 275585792.0000 1-O-[(2alpha_3beta_5xi_9xi_18xi)-2_3_23-Trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose 132.0000 123159.0000 132.0000 132.0000 343325.0000 132.0000 1_Quercetin-d3 iSTD_[M+H]+_REFJWTPEDVJJIY-CBYSEHNBSA-N 43613392.0000 45144140.0000 40598272.0000 35943400.0000 41821424.0000 39287044.0000 1_Reserpine-d9 iSTD_[M+H]+_XXHYYWZRWQIEIX-GJIMXDMHSA-N 39368172.0000 12537418.0000 34793000.0000 16147786.0000 40401188.0000 46724892.0000 (1S)-(+)-Camphorquinone 36388.0000 2548883.0000 22076.0000 38357.0000 68559.0000 47923.0000 1_trans-Cinnamic Acid -d5 iSTD_[M+H]+_WBYWAXJHAXSJNI-URCVCZEFSA-N 4928854.0000 4546726.0000 5101331.0000 4887548.0000 4978334.0000 4389674.0000 1_trans-Resveratrol-d4 iSTD_[M+H]+_LUKBXSAWLPMMSZ-RRQWMZAJSA-N 3550194.0000 3129379.0000 2833648.0000 2741056.0000 2664592.0000 2-(2-Hydroxy-5-methylphenyl)benzotriazole 792.0000 2199040.0000 79.0000 79.0000 11848.0000 79.0000 2_3_4^_5-Tetrahydroxystilbene 2-glucoside 427.0000 427.0000 427.0000 4269.0000 427.0000 427.0000 2_3-Dimethoxy-5-methylbenzoquinone 58811.0000 436514.0000 114613.0000 124588.0000 79169.0000 110185.0000 2_3-Dinor-8-isoprostaglandin-F2.alpha. 109357.0000 937735.0000 140553.0000 741424.0000 221748.0000 807387.0000 2_4_7_9-Tetramethyl-5-decyne-4_7-diol 38776.0000 270924.0000 10282.0000 38577.0000 4944343.0000 173475.0000 (+)-2_5-epi-Goniothalesdiol 1197.0000 14850.0000 1197.0000 1197.0000 1197.0000 1197.0000 2_6-Di-tert-butyl-4-hydroxymethylphenol 157509.0000 2680090.0000 97.0000 170237.0000 371952.0000 63552.0000 2.alpha.-Methyl-5.alpha.-androstan-3.alpha.-ol-17-one 768.0000 930488.0000 768.0000 768.0000 768.0000 40514.0000 2-Amino-1-phenylbutane 135518.0000 742873.0000 15092.0000 278832.0000 1221060.0000 339798.0000 2-Amino-m-cresol 5336.0000 226203.0000 302280.0000 7281.0000 430.0000 47039.0000 2-cis-4-trans-Abscisic acid 196798.0000 473257.0000 5745.0000 6527.0000 2438836.0000 143532256.0000 (2E)-3-(4-Chlorophenyl)-3-(3_4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one 590.0000 590.0000 5904.0000 3563400.0000 590.0000 590.0000 2-Heptyl-4-hydroxyquinoline N-oxide 176.0000 176.0000 8643.0000 176.0000 176.0000 744858.0000 2-Hydroxy-3-methoxybenzyl alcohol 34214.0000 1188148.0000 73742.0000 58128.0000 145341.0000 37484.0000 2-Hydroxy-5-methoxybenzaldehyde 172957.0000 3006278.0000 112188.0000 194732.0000 156625.0000 118724.0000 2-Linoleoylglycerol 287272.0000 2477174.0000 1745916.0000 3761586.0000 307267.0000 6301602.0000 2-Methoxy-5-nitrophenol 5382.0000 56286.0000 211.0000 211.0000 211.0000 211.0000 2-Methylbutyryl-L-carnitine 7866.0000 599.0000 508032.0000 71726.0000 7473.0000 178657.0000 2-Methylquinolin-8-ol 31332.0000 63825.0000 627.0000 331252.0000 10629.0000 561486784.0000 2-Propenoic acid_ 3-(2_4-dimethoxyphenyl)-_ (E)- 477.0000 477.0000 477.0000 1100019.0000 477.0000 477.0000 (2R_3R)-2_3-bis[[(E)-3-(3_4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid 31787.0000 20195202.0000 185772.0000 10259103.0000 500.0000 5003.0000 [(2S_3R_4S_5S_6R)-3_4_5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate 769.0000 22245.0000 769.0000 769.0000 11804119.0000 769.0000 (2S)-Nicotine 1-oxide 1112.0000 11119.0000 1112.0000 274157.0000 29595.0000 7839313.0000 2-tert-Butyl-p-quinone 362577.0000 2347317.0000 32165.0000 334732.0000 200508.0000 902617.0000 3-(2-Hydroxyethyl)indole 378.0000 6716.0000 378.0000 1207936.0000 378.0000 27463.0000 3-[(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 1742.0000 1742.0000 1742.0000 1742.0000 1742.0000 12559141.0000 3_4_2^_4^_6^-Pentahydroxychalcone 424094.0000 2378434.0000 990.0000 16708.0000 4317974.0000 9903.0000 3_4-Dihydroxycinnamic acid (L-alanine methyl ester) amide 226762.0000 17848026.0000 56638.0000 698973.0000 219610.0000 348869.0000 3_4-Dihydroxy-L-phenylalanine 27818.0000 9356202.0000 15136.0000 111743.0000 15218.0000 126168.0000 3_4-Dihydroxymandelic acid 357.0000 357.0000 16794.0000 357.0000 43859.0000 4354.0000 3_4-Dihydroxymethamphetamine 9458.0000 5535916.0000 2113.0000 32679.0000 7096.0000 12176.0000 3_4-Methylenedioxy-.alpha.-pyrrolidinobutyrophenone 5555.0000 365187.0000 5942.0000 16158.0000 46457.0000 7714.0000 3_5_7_3^_4^-Pentahydroxyflavanone 1252.0000 39.0000 39.0000 39.0000 584696.0000 39.0000 3^_5^-Dimethoxy-3_5_7_4^-tetrahydroxyflavone 602.0000 602.0000 6018.0000 602.0000 602.0000 602.0000 3_5-Dimethoxy-4-hydroxycinnamic acid 415527.0000 963352.0000 1790.0000 1774162.0000 1790.0000 1346377.0000 3_5-Dimethoxycinnamic acid 173.0000 19925.0000 3644.0000 5152.0000 173.0000 5467.0000 3_7_4^-Trihydroxyflavone 125435.0000 20947.0000 859.0000 859.0000 2699042.0000 87030.0000 3-Acetamidophenol 44929.0000 20517.0000 338614.0000 44120.0000 11526455.0000 142407.0000 3-Acetyl-3-methyldihydrofuran-2-one 6757.0000 9204.0000 113.0000 8636.0000 1984128.0000 35545.0000 3-Dehydroretinol 526.0000 231002.0000 526.0000 1313683.0000 526.0000 14016.0000 3-Hydroxy-4-methoxycinnamic acid 3079.0000 275892.0000 65208.0000 37312.0000 51.0000 1219109.0000 3^-Hydroxy-5_6_7_4^-tetramethoxyflavone 765.0000 4291876.0000 765.0000 765.0000 765.0000 765.0000 3-Hydroxy-6_3^_4^-trimethoxyflavone 105931.0000 234474640.0000 466.0000 462112.0000 109035.0000 12886.0000 3-Hydroxycapric acid 11206.0000 7484.0000 4838.0000 23409.0000 4643594.0000 4207.0000 3-(Hydroxymethyl)-6_7-dimethylquinolin-2-ol 30858.0000 50444.0000 50777.0000 129852.0000 39637.0000 37456.0000 3-Indoleacetic acid 4852.0000 253293.0000 120.0000 120.0000 120.0000 5407.0000 3-Isopropylphenyl N-methylcarbamate 131768.0000 2727158.0000 2454.0000 54769.0000 394264.0000 994499.0000 3-Methoxydiphenylamine 263866.0000 4922990.0000 12364.0000 1384798.0000 858211.0000 123638.0000 3-Methylindole 104868.0000 760817.0000 2420966.0000 8687078.0000 8083328.0000 13020326.0000 3-O-Methylgallic acid 5350.0000 359.0000 6653.0000 359.0000 359.0000 359.0000 4_4^-Dimethoxystilbene 218438.0000 12972955.0000 448.0000 7229690.0000 1180726.0000 825037.0000 4^_5-Dihydroxy-7-methoxyflavanone 769.0000 44789.0000 769.0000 769.0000 769.0000 769.0000 4^_6^-Dimethoxy-2^-hydroxyacetophenone 153667.0000 34584.0000 21652.0000 187020.0000 19070352.0000 10589.0000 4^_7-Dimethoxy-3-hydroxyflavone 597.0000 26996640.0000 597.0000 41140.0000 597.0000 597.0000 4-Aminoantipyrine 37260.0000 5753.0000 948295.0000 17391.0000 5053.0000 1339413.0000 4-Demethylsimmondsin 2^-ferulate 73845.0000 501399.0000 36907.0000 811.0000 8115.0000 239079.0000 4-Ethylmethcathinone 43317.0000 42677.0000 661953.0000 40997.0000 40460.0000 49676.0000 4H-1-Benzopyran-4-one_ 2-(2-amino-3-methoxyphenyl)- 10135.0000 25111.0000 8981.0000 347.0000 3069550.0000 347.0000 4-Hydroxy-3-methoxyamphetamine 415.0000 44526.0000 105819.0000 415.0000 415.0000 5013388.0000 4-Hydroxy-3-methoxyphenethyl alcohol 7907.0000 134945.0000 6087364.0000 68238.0000 18726.0000 82501.0000 4-Hydroxybenzaldehyde 842468.0000 334944.0000 135.0000 45570.0000 559436.0000 86163.0000 4-Hydroxybenzoic acid propyl ester 260917.0000 73508.0000 20769.0000 21829.0000 40494.0000 13925.0000 4-Ketopimelic acid 236252.0000 58643.0000 60242.0000 41883.0000 3497451.0000 47272.0000 4-Methoxycinnamic acid 282.0000 33069.0000 4192.0000 17351.0000 7795.0000 15894.0000 4-Methyl-5-thiazoleethanol 604.0000 51291.0000 604.0000 2061758.0000 604.0000 435363.0000 4^-Methyl-N-methylhexanophenone 490311.0000 4834258.0000 368.0000 1057650.0000 4673343.0000 8246636.0000 4^-O-.beta.-D-Glucosyl-5-O-methylvisamminol 4103242.0000 257259.0000 413.0000 413.0000 142632.0000 52876.0000 4-Pregnen-11_17_20_21-tetrol-3-one 506.0000 12713.0000 506.0000 768190.0000 7885.0000 91169.0000 4-Pyridoxic acid 20459.0000 7099.0000 6299170.0000 378.0000 8112.0000 25090.0000 (4S_5Z_6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S_3R_4S_5S_6R)-3_4_5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 109.0000 109.0000 108523.0000 1087.0000 117636.0000 319948.0000 4-tert-Butylbenzylamine 11712.0000 603836.0000 1770.0000 31151.0000 79886.0000 25509.0000 5-(2-Aminopropyl)-2_3-dihydro-1H-indene 854.0000 90757.0000 85.0000 16481150.0000 387192.0000 299496.0000 5_3^-Dihydroxy-6_7_4^-trimethoxyflavone 525.0000 32076046.0000 525.0000 30205.0000 525.0000 525.0000 5_7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3_4_5-trihydroxy-6-[[(2R_3R_4R_5R_6S)-3_4_5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 1381.0000 1381.0000 1381.0000 1381.0000 1059404.0000 13814.0000 5-(Galactosylhydroxy)-L-lysine 108510.0000 92.0000 92.0000 92.0000 92.0000 94548.0000 5-Hexenoic acid_ 6-[(2R_3S)-3-[[[(4-chloro-2-methylphenyl)sulfonyl]amino]methyl]bicyclo[2.2.2]oct-2-yl]-_ (5Z)- 269517.0000 461231.0000 9454.0000 16575358.0000 439752.0000 116096.0000 5-hydroxyculmorin 34264.0000 241956.0000 186.0000 1864.0000 3388836.0000 22764.0000 5-Methoxytryptamine 322.0000 134868.0000 322.0000 322.0000 322.0000 1209797.0000 5^-O-Acetyladenosine 125546.0000 29198.0000 294.0000 294.0000 27091.0000 764218.0000 5^-S-Methyl-5^-thioadenosine 25364636.0000 53275520.0000 3218204.0000 29641006.0000 56352724.0000 124721008.0000 6-Methoxymethylone 857.0000 8782.0000 754342.0000 2510008.0000 2365056.0000 6089676.0000 6-Methylchromone-2-carboxylic acid 6760.0000 1505988.0000 676.0000 676.0000 676.0000 676.0000 6-Methylcoumarin 11514.0000 135945.0000 6745.0000 19952.0000 268052.0000 4828.0000 7_2^-Dimethoxyflavone 672.0000 482799.0000 672.0000 672.0000 672.0000 672.0000 7_8-Diallyloxy-4-methylcoumarin 557.0000 5604260.0000 952255.0000 25157.0000 557.0000 6129.0000 7_8-Dihydro-.alpha.-ionone 745033.0000 415971.0000 21716.0000 31305.0000 26831.0000 47062.0000 7_8-Dihydroxy-4-methylcoumarin 450.0000 8624.0000 450.0000 450.0000 450.0000 450.0000 7_8-Dihydroxycoumarin 6253.0000 19207.0000 458.0000 458.0000 458.0000 458.0000 (.+/-.)7-epi-Jasmonic acid 56672.0000 56522.0000 592.0000 62568.0000 457631.0000 22291.0000 8-Acetyl-7-hydroxycoumarin 5313.0000 3433718.0000 1548.0000 155.0000 155.0000 155.0000 9-Phenanthrol 411.0000 1301346.0000 411.0000 641634.0000 180054.0000 28997.0000 (+)-Abscisic acid 82057.0000 791920.0000 26229.0000 89217.0000 3409729.0000 4066131.0000 Abscisic acid 156964.0000 250864.0000 7789.0000 244977.0000 6917951.0000 1155581.0000 Acetamiprid 3329142.0000 45663.0000 40797.0000 507.0000 507.0000 56373.0000 Acetyl coenzyme A 744.0000 104914.0000 29147.0000 20197.0000 3702216.0000 744.0000 Acetyleugenol 152172.0000 35092716.0000 3568822.0000 104276.0000 47991.0000 128442.0000 Ala-Leu 432538.0000 2395330.0000 43254.0000 4116242.0000 899930.0000 3533412.0000 Alantolactone 85944.0000 384659.0000 426.0000 32636.0000 344678.0000 107739.0000 Ala-Phe 2800.0000 1216763.0000 254656.0000 3012575.0000 27999.0000 1771973.0000 Ala-Trp 737.0000 7580.0000 164197.0000 24195.0000 737.0000 737.0000 Aleuritic acid 21820468.0000 54805.0000 1571.0000 6136.0000 32856.0000 121393.0000 Allicin 110.0000 7193.0000 28889764.0000 150434.0000 110.0000 110.0000 Alloxanthin 18906.0000 26110658.0000 330.0000 850109.0000 40402.0000 504471.0000 all-trans-Retinoic acid methyl ester 328.0000 21826.0000 328.0000 6627.0000 328.0000 35536.0000 .alpha._.beta.-Thujone 7491.0000 1675882.0000 423.0000 25478.0000 21094.0000 151727.0000 .alpha.-Bisabolol 5091.0000 81639.0000 101.0000 18033.0000 2982889.0000 4083.0000 .alpha.-Cyperone 10400.0000 690102.0000 672.0000 56703.0000 208525.0000 24020.0000 .alpha.-Dimethylaminopentiophenone 38374.0000 63696.0000 4855.0000 28941.0000 136372.0000 143093.0000 .alpha.-Ionone 127264.0000 9577128.0000 6977.0000 60836.0000 1085988.0000 212329.0000 .alpha.-L-Glu-L-Asp 8954.0000 270896.0000 895.0000 71924.0000 291137.0000 74292.0000 .alpha.-Linolenoyl ethanolamide 441.0000 543375.0000 441.0000 515750.0000 441.0000 158917.0000 .alpha.-Pyrrolidinopropiophenone 260330.0000 266134.0000 1628550.0000 9618704.0000 1821939.0000 348242.0000 .alpha.-Santonin 411.0000 3762197.0000 411.0000 5468.0000 411.0000 411.0000 Aminocarb 1361.0000 136.0000 240259.0000 136.0000 136.0000 136.0000 Androstane-3_17-diol 17965.0000 8396.0000 24352.0000 14536.0000 57956.0000 11919.0000 Anisatin 133347.0000 297113.0000 1073006.0000 95588.0000 3963393.0000 119999.0000 apigenin 6_8-digalactoside 3532.0000 35317.0000 3532.0000 3532.0000 446356.0000 3532.0000 Apigenin 7-glucoside 802.0000 802.0000 802.0000 802.0000 6467924.0000 802.0000 Apigenin 7-O-neohesperidoside 61646.0000 786.0000 786.0000 33448.0000 88318288.0000 7856.0000 Aprepitant .beta.-glucuronide 28232.0000 59269.0000 37251.0000 100597.0000 8594.0000 11260.0000 Arachidonoyl-2^-fluoroethylamide 899.0000 899.0000 899.0000 899.0000 899.0000 59299.0000 Arg-Arg 143193.0000 143193.0000 143193.0000 143193.0000 143193.0000 143193.0000 ARGININE 5488.0000 5433.0000 690370.0000 6424.0000 6601.0000 29568.0000 Arg-Leu 637.0000 357006.0000 117722.0000 2234753.0000 6365.0000 255388.0000 Arg-Phe 441.0000 87173.0000 115271.0000 1042295.0000 6221.0000 434044.0000 Asiatic acid 2045.0000 3235757.0000 2045.0000 2045.0000 464524.0000 2045.0000 Asn-Leu 6771.0000 900946.0000 677.0000 6271815.0000 160157.0000 794132.0000 Asn-Phe 822.0000 13854.0000 18441.0000 411027.0000 822.0000 84004.0000 Asp-Ile 596.0000 1705000.0000 722558.0000 676702.0000 54634.0000 494381.0000 Asp-Leu 23641.0000 1880726.0000 1072666.0000 4379244.0000 409192.0000 1956049.0000 Asp-Phe 29070.0000 475011.0000 340450.0000 1485300.0000 49755.0000 1744754.0000 Astragalin 2506479.0000 1809639.0000 169508.0000 128160.0000 19509762.0000 31415.0000 Atractylenolide III 153.0000 119683.0000 42849.0000 192909.0000 153.0000 153.0000 Austricine 7763.0000 261.0000 261.0000 1726812.0000 9094.0000 2608.0000 Avicularin 131315.0000 807.0000 807.0000 807.0000 807.0000 807.0000 Azelaic acid 26387.0000 1130501.0000 16710.0000 40434.0000 19974.0000 30448.0000 Baicalin 9922.0000 561079.0000 675.0000 675.0000 675.0000 675.0000 Benzamide_ N-[[(2-hydroxy-5-nitrophenyl)amino]thioxomethyl]-3_5-dimethyl- 173008.0000 436382.0000 7319.0000 5761763.0000 622672.0000 855583.0000 Benzeneacetic acid_ .alpha.-amino-3_5-dihydroxy-_ (.alpha.S)- 30849.0000 223.0000 223.0000 5304.0000 23034.0000 223.0000 Benzyldimethylstearylammonium cation 8595.0000 1257944.0000 3993.0000 3034.0000 56260.0000 184093.0000 Benzyldimethyltetradecylammonium cation 3679.0000 1260.0000 4634.0000 4256.0000 10250.0000 3438.0000 .beta.-Amyrin acetate 715060.0000 2143219.0000 459577.0000 3839212.0000 551170.0000 3675141.0000 .beta.-Damascone 147096.0000 5120488.0000 7418.0000 29608.0000 100767.0000 135294.0000 beta-D-Glucopyranose_ 1-O-[(2alpha_3beta_5xi_9xi)-2_3_19_24-tetrahydroxy-24_28-dioxours-12-en-28-yl]- 579.0000 1305028.0000 579.0000 579.0000 579.0000 579.0000 .beta.-Resorcylic acid 81929.0000 14316.0000 29738.0000 11239.0000 590.0000 21451.0000 .beta.-Sitosterol 2416792.0000 515505.0000 1545198.0000 862720.0000 349160.0000 683585.0000 Betulinic acid 861982.0000 8175.0000 8175.0000 8175.0000 8175.0000 8175.0000 Bisabolol oxide A 31039.0000 490712.0000 60937.0000 6224.0000 27018552.0000 38642.0000 Boscalid 841291.0000 21490.0000 102570.0000 37466.0000 2730.0000 2730.0000 Brassicasterol 10222.0000 30845.0000 280012.0000 186070.0000 674563.0000 4070613.0000 Brefeldin A 96900.0000 365068.0000 738.0000 216980.0000 11223.0000 60430.0000 Caffeic acid 10450317.0000 9020339.0000 561.0000 4851491.0000 225046.0000 8012216.0000 Cantharidin 5928.0000 1730466.0000 5433.0000 5990.0000 8214.0000 93.0000 Carbamic acid_ N-(2_2-diphenylacetyl)-_ ethyl ester 314.0000 1811915.0000 314.0000 314.0000 314.0000 12298.0000 Carbendazim 3328764.0000 387.0000 387.0000 387.0000 387.0000 387.0000 Carbobenzyloxyglycylglycyl-L-norleucine 337.0000 1621427.0000 337.0000 1069743.0000 6714.0000 439941.0000 (-)-Carveol 55693.0000 565855.0000 6142.0000 258585.0000 283632.0000 232327.0000 (-)-Caryophyllene oxide 204752.0000 1315158.0000 1122.0000 58537.0000 8198052.0000 9119.0000 Catechin 6507234.0000 4847.0000 77.0000 130431.0000 2492818.0000 43697.0000 (+)-Catechin 47597.0000 235709.0000 6987483648.0000 66711.0000 575216.0000 755537.0000 (-)-Catechin gallate 1174.0000 1174.0000 1174.0000 1174.0000 1060775.0000 1174.0000 Caulophyllogenin 16129069.0000 432718.0000 465.0000 15300.0000 6319.0000 27412.0000 Cedrol 20138.0000 533186.0000 121.0000 33684384.0000 391007.0000 117217.0000 Chalcone 386733.0000 797509.0000 260397.0000 6755107.0000 879471.0000 12857394.0000 Chamissonolide 20522.0000 160908.0000 17120.0000 2131477.0000 58992.0000 49515.0000 Chicoric acid 4969.0000 4431357.0000 27136.0000 2761791.0000 497.0000 497.0000 Chlorogenic acid 7953824.0000 317.0000 317.0000 1114403.0000 3174.0000 2804184.0000 cirsimaritin 386.0000 11637320.0000 13273.0000 83623.0000 14010.0000 386.0000 cis-11_14-Eicosadienoic acid 7246.0000 1123600.0000 7246.0000 7246.0000 7246.0000 7246.0000 cis-11-Eicosenoic acid 2951.0000 1410670.0000 2951.0000 2951.0000 2951.0000 2951.0000 cis-5-Dodecenoic acid 15545.0000 11927.0000 187.0000 33315.0000 1517390.0000 22986.0000 cis-Jasmone 11565.0000 29641.0000 12676.0000 7098.0000 10382.0000 16386.0000 Citric acid 168425.0000 294694.0000 601678.0000 157585.0000 3462537.0000 1162527.0000 Coniferylaldehyde 40384.0000 5206949.0000 184896.0000 388551.0000 131984.0000 439936.0000 Corey PG-lactone diol 6334.0000 2649150.0000 185.0000 260976.0000 185.0000 52799.0000 Corosolic acid 31411789.0000 44433417.0000 2679.0000 2679.0000 1307236.0000 2679.0000 Culmorin 18028.0000 109933.0000 548.0000 548.0000 5620466.0000 30436.0000 Cyanidin-3-glucoside 18444028.0000 158273.0000 134824.0000 87451.0000 21136554.0000 67078.0000 Cyanidin-3-O-alpha-arabinopyranoside 272798.0000 30366.0000 287.0000 287.0000 8635.0000 287.0000 Cyanidin 3-rutinoside cation 48112.0000 1356108.0000 554.0000 5543.0000 14862583.0000 251233.0000 Cyanidin cation 466582.0000 60681.0000 30700.0000 15426.0000 386878.0000 23024.0000 Cyanin cation 1458534.0000 147631.0000 240477.0000 110731.0000 3575898.0000 158055.0000 Cyclohexanecarboxylic acid_ 1-phenyl-_ 2-(4-morpholinyl)ethyl ester 122.0000 582695.0000 47541.0000 3244722.0000 134201.0000 592944.0000 DAG 34:2 231018.0000 195334.0000 186491.0000 390418.0000 127305.0000 1296271.0000 DAG 34:3 94970.0000 648183.0000 93611.0000 258229.0000 175873.0000 1275091.0000 DAG 36:3 105619.0000 58956.0000 186113.0000 31456.0000 120347.0000 85544.0000 DAG 36:4 838577.0000 369510.0000 1983855.0000 734593.0000 424923.0000 1705102.0000 DAG 36:5 379106.0000 2501007.0000 1042036.0000 1482037.0000 646643.0000 2194267.0000 DAG 36:6 90687.0000 20320260.0000 106554.0000 2147384.0000 319235.0000 1088957.0000 D-Asparagine 43713.0000 5366.0000 20303.0000 391271.0000 449780.0000 113529.0000 .delta.-Decalactone 201353.0000 267933.0000 192168.0000 358547.0000 6864446.0000 376254.0000 .delta.-Nonalactone 3570.0000 4949.0000 5836.0000 20655.0000 148667.0000 548310.0000 .delta.-Octalactone 81160.0000 81681.0000 6848.0000 15961.0000 7877031.0000 17707.0000 Demecolcine 108.0000 108.0000 108.0000 108.0000 108.0000 108.0000 D-erythro-Sphinganine 147234.0000 146745.0000 646069.0000 88874.0000 47961.0000 449908.0000 DGDG 34:2 4590661.0000 453945.0000 508436.0000 5542638.0000 154856.0000 6867978.0000 DGDG 34:3 2655757.0000 6306115.0000 2162298.0000 3866702.0000 277416.0000 3589812.0000 DGDG 34:4 1270.0000 732608.0000 1270.0000 140861.0000 1270.0000 1270.0000 DGDG 36:2 390829.0000 57369.0000 15045.0000 427819.0000 32698.0000 636679.0000 DGDG 36:3 573532.0000 320331.0000 246281.0000 737367.0000 82588.0000 551012.0000 DGDG 36:4 2864270.0000 62611.0000 704335.0000 2008998.0000 323121.0000 5311368.0000 DGDG 36:5 1427620.0000 6129560.0000 1395061.0000 5408423.0000 291130.0000 4674037.0000 DGDG 36:6 6415872.0000 75683088.0000 2004382.0000 39656172.0000 2054233.0000 10853816.0000 DGTS 34:2 21865.0000 561.0000 10435.0000 561.0000 1016753.0000 561.0000 (+)-Dihydrocervone 24233.0000 9312893.0000 370.0000 96678.0000 262284.0000 97911.0000 Dihydromyricetin 1063.0000 1063.0000 208019.0000 16445.0000 1063.0000 1063.0000 Dihydrorobinetin 97115.0000 1911.0000 1911.0000 1911.0000 1236823.0000 176560.0000 Dilinolenin (9c_12c_15c) 5786906.0000 304964608.0000 5181842.0000 64509164.0000 1939480.0000 11220451.0000 Dimethomorph 1432.0000 1432.0000 1432.0000 667477.0000 1432.0000 1432.0000 Dimethyldioctadecylammonium cation 36.0000 36.0000 36.0000 36.0000 926.0000 36.0000 Dimethyl sebacate 40555.0000 2552696.0000 40593.0000 35930.0000 54784.0000 20078.0000 Dinor-12-oxophytodienoic acid 16904.0000 231352.0000 30651.0000 1526392.0000 4481.0000 120112.0000 dioctylamine 13657.0000 19279.0000 10712.0000 5483.0000 8292.0000 31973.0000 Diosgenin 391.0000 391.0000 341180.0000 391.0000 391.0000 391.0000 DL-4-Hydroxy-3-methoxymandelic acid 4644434.0000 52142524.0000 4089926.0000 28149634.0000 7129276.0000 115151264.0000 DL-Benzylsuccinic acid 3137.0000 71993.0000 8291.0000 19986.0000 513935.0000 3195.0000 DL-Indole-3-lactic acid 94249.0000 586512.0000 2047429.0000 6879313.0000 6505838.0000 10574625.0000 DL-Phenylalanine 2291092.0000 54310372.0000 355894592.0000 520128320.0000 42109832.0000 1110111488.0000 Dodeca-2(E)_4(E)-dienoic acid 5413.0000 3695042.0000 266.0000 1836249.0000 79278.0000 36888.0000 Dopamine 4-.beta.-D-glucuronide 19322.0000 956648.0000 21651.0000 23199.0000 32117.0000 25227.0000 D-(+)-Trehalose 5373539.0000 32745.0000 1075.0000 186345.0000 1795422.0000 1075.0000 (E)-3-[4-[(2S_3R_4S_5S_6R)-3_4_5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 673403.0000 1108.0000 1108.0000 1108.0000 24889200.0000 417256.0000 (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 2296.0000 2296.0000 3897011.0000 2296.0000 2296.0000 1018019.0000 Echinocystic acid 991927.0000 5183813.0000 394.0000 394.0000 132417.0000 394.0000 Eleutheroside B 109915.0000 366480.0000 285.0000 12530304.0000 285.0000 285.0000 Ellagic acid 429.0000 429.0000 429.0000 429.0000 1575410.0000 429.0000 Entacapone 1000.0000 1000.0000 125107.0000 1000.0000 1000.0000 1000.0000 (-)-Epigallocatechin 2843.0000 12996.0000 284.0000 284.0000 261492.0000 284.0000 Ergothioneine 582.0000 7249.0000 1026273.0000 30011.0000 21699.0000 12290.0000 Eriodictyol-7-O-glucoside 77940.0000 490169.0000 26237.0000 309.0000 569283.0000 309.0000 Erucamide 75003712.0000 522732608.0000 260314000.0000 317251968.0000 22721948.0000 255102928.0000 Erythrodiol 478174.0000 118676.0000 364.0000 73980.0000 364.0000 7749.0000 Escaline 49384.0000 63710.0000 17111.0000 1432243.0000 14351.0000 22916.0000 Ethanone_ 1-(5-hydroxy-1-pentyl-1H-indol-3-yl)-2-(2-methoxyphenyl)- 129082.0000 10026342.0000 60719336.0000 505932.0000 97125.0000 50796872.0000 Ethyl 4-hydroxyquinoline-2-carboxylate 432.0000 5405188.0000 432.0000 91833.0000 1516632.0000 30631.0000 Ethyl gallate 34838.0000 3636892.0000 356.0000 104239.0000 42134.0000 37842.0000 Ethyl syringate 770610.0000 43925.0000 459.0000 766759.0000 49291.0000 16501.0000 Ethyl trans-caffeate 28713876.0000 556094.0000 114.0000 7293330.0000 244327.0000 14721614.0000 Etonogestrel 10115.0000 3030455.0000 31524.0000 4694851.0000 140087.0000 1295463.0000 Euparin 6019.0000 209085.0000 43448.0000 7200.0000 11095.0000 32886.0000 Euphorbiasteroid 700.0000 15504.0000 700.0000 8065.0000 700.0000 700.0000 Farnesal 339127.0000 2030095.0000 6905.0000 318360.0000 1669327.0000 6502.0000 Farrerol 490.0000 490.0000 490.0000 490.0000 490.0000 490.0000 Fenamidone 551.0000 551.0000 8309.0000 25097032.0000 5969.0000 5509.0000 Ferulic acid 2871325.0000 550180.0000 236521.0000 54835.0000 3479178.0000 2535650.0000 Ferulic acid methyl ester 117000.0000 1599518.0000 189244.0000 142036.0000 4692.0000 1963469.0000 Flavanomarein 24405.0000 108.0000 108.0000 9332.0000 903874.0000 140935.0000 Fluopyram 6741.0000 54838.0000 521407.0000 38741.0000 124297696.0000 621.0000 Fluxapyroxad 667052.0000 1340.0000 13401.0000 1340.0000 1340.0000 887990.0000 Fraxinellone 33718.0000 9513964.0000 40446.0000 26296.0000 26412.0000 18685.0000 Friedelin 101126.0000 128903.0000 108758.0000 25046.0000 377.0000 13568822.0000 Fucosterol 3225793.0000 1232977.0000 1338083.0000 2867274.0000 8039173.0000 6518075.0000 Galanthamine 42000.0000 419999.0000 42000.0000 42000.0000 42000.0000 42000.0000 Galiellalactone 22541.0000 748092.0000 423.0000 181848.0000 297773.0000 339512.0000 Gallic acid 1104.0000 18078.0000 1104.0000 5841.0000 49505.0000 10322.0000 (-)-Gallocatechin 5278.0000 91.0000 91.0000 91.0000 33576.0000 33857.0000 (-)-Gallocatechin 3-gallate 330288.0000 17082.0000 502.0000 502.0000 301027.0000 20243.0000 .gamma.-Decalactone 24233.0000 3037807.0000 6415.0000 148409.0000 1787699.0000 97415.0000 .gamma.-Glu-Cys 7523.0000 265.0000 1563116.0000 265.0000 10238.0000 265.0000 gamma-Glutamylleucine 22513.0000 354991.0000 40856268.0000 2690419.0000 850215.0000 1422642.0000 .gamma.-Glutamyl-(S)-allyl-L-cysteine 164791.0000 1404309.0000 7218311534.0000 56523.0000 923485.0000 303424.0000 .gamma.-Linolenoyl ethanolamide 17856.0000 12371931.0000 216846.0000 1625600.0000 18356.0000 360731.0000 .gamma.-Octalactone 26993.0000 1385948.0000 128.0000 7465.0000 8280.0000 282687.0000 Genipin 520.0000 196830.0000 26924.0000 11602.0000 520.0000 520.0000 Germacrone 74768.0000 874120.0000 18492.0000 2374223.0000 103581.0000 59732.0000 Glabridin 472.0000 390514.0000 64728.0000 24395.0000 103391.0000 81514.0000 GlcADG 34:2 321402.0000 105.0000 7284.0000 209181.0000 1054.0000 1178965.0000 GlcADG 34:3 454604.0000 329109.0000 339.0000 1217714.0000 195457.0000 445232.0000 GlcADG 36:5 197447.0000 118926.0000 79729.0000 36680.0000 37584.0000 585633.0000 Gln-Ile 6001.0000 499253.0000 600.0000 2497916.0000 90737.0000 331097.0000 Gln-Leu 7805.0000 2595593.0000 271.0000 11867377.0000 313702.0000 1707253.0000 Gln-Phe 5713.0000 807379.0000 571.0000 5140986.0000 55548.0000 758331.0000 Glu-Leu 20240.0000 2627878.0000 963433.0000 7019400.0000 397401.0000 4896576.0000 Glu-Phe 12714.0000 66813.0000 4658721792.0000 151262.0000 118338.0000 1387494.0000 Glu-Phe-Arg 626931.0000 129.0000 4189355.0000 11184.0000 129.0000 129.0000 Glutamic acid 100765.0000 324367.0000 158810.0000 173938.0000 195014.0000 1087054.0000 Glu-Trp 140.0000 96628.0000 16158809.0000 909978.0000 1560030.0000 1727875.0000 Gly-Leu 2213334.0000 4834258.0000 368.0000 4209288.0000 4673343.0000 8246636.0000 Gly-Phe 310.0000 310.0000 3096.0000 45083.0000 310.0000 122346.0000 Gossypetin 3_3^_8-trimethylether 844.0000 5025885.0000 1084347.0000 844.0000 844.0000 844.0000 Guaiaverin 2310464.0000 15938.0000 1032.0000 1032.0000 1032.0000 1032.0000 Hederagenin 6443251.0000 12381542.0000 467.0000 70759.0000 179558.0000 132657.0000 Helicin 141048.0000 3339.0000 334.0000 21240.0000 35072.0000 184350.0000 Hexaethylene glycol 906944.0000 282374.0000 519.0000 498294.0000 1083272.0000 14186837.0000 HexCer-NS d32:3 28226.0000 400.0000 947838.0000 400.0000 7985.0000 13481.0000 HexCer-NS d34:2 4906334.0000 1056157.0000 1125762.0000 24189.0000 2380224.0000 5053587.0000 HexCer-NS d34:3 13913227.0000 2690924.0000 8012386.0000 598.0000 6811028.0000 20563662.0000 His-Leu 4735.0000 351831.0000 156607.0000 3281652.0000 28714.0000 285144.0000 His-Phe 672.0000 26018.0000 48573.0000 318279.0000 672.0000 9762.0000 (-)-Homoeriodictyol 214828.0000 1129490.0000 205874.0000 150131.0000 142157.0000 185054.0000 Homogentisic acid 1738520.0000 81279.0000 1275.0000 47924.0000 687914.0000 26715.0000 Huperzine B 80.0000 80.0000 80.0000 12218.0000 80.0000 997350.0000 Hydroxyvalerenic acid 86556.0000 453366.0000 264.0000 162746.0000 53142.0000 159447.0000 Hymeglusin 65729.0000 875755.0000 35689.0000 1089169.0000 447526.0000 1043066.0000 Hyperoside 11537472.0000 82613.0000 352.0000 352.0000 352.0000 352.0000 Icariin 535.0000 5347.0000 535.0000 535.0000 11408.0000 319438.0000 Ile-Arg 5785.0000 57855.0000 5785.0000 2042698.0000 93686.0000 2213010.0000 Ile-Glu 137065.0000 973118.0000 88653984.0000 2603410.0000 967347.0000 4586146.0000 Ile-Gly-Ile 2165.0000 647894.0000 196471.0000 2842125.0000 69242.0000 756322.0000 Ile-Ile 143.0000 143.0000 143.0000 89016.0000 5831.0000 24268.0000 Ile-Ile-Lys 479.0000 6315.0000 479.0000 338275.0000 27450.0000 260127.0000 Ile-Leu 53548.0000 5529475.0000 1263741.0000 1258296.0000 699290.0000 13514207.0000 Ile-Met 10754.0000 144424.0000 552.0000 12522.0000 10163.0000 86751.0000 Ile-Phe 5298.0000 1411639.0000 369595.0000 4192658.0000 197581.0000 4106322.0000 Ile-Pro-Ile 5534.0000 452960.0000 5534.0000 207971.0000 66932.0000 485020.0000 Ile-Trp 529.0000 330675.0000 2323492.0000 998879.0000 54903.0000 632917.0000 Ile-Tyr 487.0000 396701.0000 124710.0000 2562148.0000 29797.0000 2422757.0000 Ile-Val-Arg 1227.0000 1227.0000 1227.0000 107832.0000 1227.0000 186150.0000 Imidacloprid 8073.0000 427.0000 427.0000 1039857.0000 427.0000 427.0000 Indole-3-butyric acid 380538.0000 139257.0000 9091354.0000 79134.0000 218340.0000 2832695.0000 Indole-6-carboxaldehyde 260096.0000 1316072.0000 8313593.0000 30084786.0000 27783710.0000 44157468.0000 Irisflorentin 560.0000 560.0000 560.0000 560.0000 560.0000 560.0000 (+)-Isomenthone 4873.0000 19901548.0000 61.0000 62857.0000 29457.0000 70117.0000 Isoorientin 464.0000 464.0000 464.0000 464.0000 464.0000 464.0000 Isopentenyladenine 990.0000 990.0000 990.0000 990.0000 314432.0000 990.0000 Isophorone 55270.0000 162605.0000 16127.0000 426999.0000 127198.0000 119658.0000 Isopimaric acid 93542.0000 98962.0000 99.0000 990.0000 66896.0000 99.0000 Isoquercetrin 52787572.0000 62648.0000 200462.0000 296562.0000 100285.0000 750191.0000 Isosilybin A 716.0000 4280200.0000 37293.0000 716.0000 716.0000 716.0000 Janerin 15608.0000 574.0000 574.0000 1042185.0000 574.0000 52720.0000 Jasmine lactone 46590.0000 168965.0000 35986.0000 149640.0000 2409218.0000 212752.0000 Jasmonic acid 12747.0000 1861545.0000 26458.0000 872298.0000 20697.0000 21510.0000 Kaempferitrin 295289.0000 31447.0000 4812.0000 457.0000 5635664.0000 457.0000 Kahweol 136.0000 9526.0000 136.0000 284131.0000 136.0000 136.0000 Ketogluconic acid methyl ester 64806.0000 35927.0000 18937.0000 34183.0000 359018.0000 27691.0000 Koninginin A 512.0000 512.0000 512.0000 44879.0000 174262.0000 643943.0000 Kynurenic acid 432.0000 5405188.0000 432.0000 91833.0000 1516632.0000 30631.0000 L-(-)-3-Phenyllactic acid 108747.0000 758726.0000 3778447.0000 4971234.0000 652980.0000 12857394.0000 Lactose 85069.0000 197318.0000 217804.0000 563.0000 8714.0000 4220372.0000 L-Alanyl-L-norleucine 13365.0000 4656424.0000 29989.0000 8996504.0000 378864.0000 4346878.0000 L-ARGININE 36101.0000 1135803.0000 29674762.0000 2947396.0000 101334.0000 1399197.0000 L-Arginine_ methyl ester 71572.0000 574964.0000 3911401.0000 760787.0000 532334.0000 4034109.0000 Leu-Arg 1189.0000 78604.0000 1189.0000 379499.0000 1189.0000 179126.0000 Leucylleucyltyrosine 117.0000 117.0000 117.0000 164092.0000 117.0000 148302.0000 Leu-Gly-Leu 304.0000 275781.0000 25559.0000 458174.0000 8081.0000 198874.0000 Leu-Leu 59012.0000 4745996.0000 1634304.0000 8601842.0000 514568.0000 7357460.0000 Leu-Lys 3960.0000 216830.0000 3960.0000 505795.0000 107705.0000 526284.0000 Leu-Tyr 3235.0000 501774.0000 791906.0000 373093.0000 32352.0000 2463378.0000 Leu-Val 573.0000 5735.0000 57050.0000 10468.0000 573.0000 24973.0000 L-Glutamic acid 880561.0000 2498495.0000 304829.0000 426767.0000 1961438.0000 16695973.0000 L-Glutamine 363213.0000 921658.0000 4183005.0000 10246770.0000 4330494.0000 9254218.0000 Linderane 616.0000 616.0000 616.0000 1938813.0000 616.0000 616.0000 Linoelaidic acid 333155.0000 1087093.0000 897167.0000 1384457.0000 35884.0000 2137670.0000 Linoleic acid 350626.0000 985612.0000 1323663.0000 4865894.0000 213359.0000 1458705.0000 Linoleic acid ethyl ester 359.0000 26675.0000 302379.0000 11779.0000 6863.0000 359.0000 Linoleic acid methyl ester 1378167.0000 4534598.0000 3613177.0000 4689814.0000 217116.0000 7429604.0000 Linoleoyl ethanolamide 211106.0000 634523.0000 788325.0000 1315129.0000 38702.0000 1187669.0000 Lithospermic acid 18632.0000 30406224.0000 13955.0000 255072.0000 13955.0000 13955.0000 Loliolide 1589248.0000 14715228.0000 234110.0000 8520550.0000 53043.0000 3086950.0000 LPC 15:1 68658.0000 602587.0000 1081602.0000 1478433.0000 333102.0000 5104.0000 LPC 16:1 65066.0000 1756970.0000 3416729.0000 2380798.0000 977503.0000 587773.0000 LPC 18:1 1443860.0000 25966594.0000 47142364.0000 16830430.0000 15300723.0000 4923334.0000 LPC 18:2 19856388.0000 118391944.0000 216751072.0000 293857856.0000 32525272.0000 102159200.0000 LPC 18:3 1317685.0000 84433880.0000 9368771.0000 119114432.0000 12674536.0000 14879812.0000 LPC 20:1 22470.0000 627865.0000 1526189.0000 1155692.0000 254173.0000 96488.0000 LPC 20:2 174452.0000 811310.0000 668301.0000 4854590.0000 133619.0000 299769.0000 LPC 20:3 399.0000 550897.0000 399.0000 1835400.0000 84538.0000 32788.0000 LPC 22:6 513.0000 513.0000 5128.0000 11177.0000 38867.0000 1246231.0000 L-Tryptophan 12722182.0000 74235364.0000 141000444.0000 643941056.0000 819897472.0000 611783136.0000 Luteolin 133331.0000 2929179.0000 6766.0000 190.0000 322459.0000 101143.0000 Luteolin-7_3^-di-O-glucoside 587.0000 587.0000 587.0000 587.0000 988905.0000 587.0000 Luteolin 7-glucoside 170619.0000 314929.0000 8579.0000 8579.0000 820746.0000 8579.0000 Lys-Ile 1734.0000 31401.0000 114069.0000 467845.0000 1734.0000 330974.0000 Lys-Leu 999.0000 175107.0000 999.0000 918595.0000 9990.0000 298776.0000 Lys-Phe 8618.0000 45170.0000 862.0000 414747.0000 862.0000 63724.0000 Madecassic acid 100358.0000 2319050.0000 1612.0000 1612.0000 62208.0000 1612.0000 Malathion 1054.0000 1054.0000 5678.0000 1054.0000 6827022.0000 1054.0000 Malvidin 3_5-diglucoside cation 484.0000 71145.0000 484.0000 13783.0000 484.0000 484.0000 Marein 24187.0000 186920.0000 380.0000 380.0000 6604022.0000 380.0000 Medroxyprogesterone 7464.0000 2002696.0000 608.0000 2600658.0000 6080.0000 397985.0000 Mellein 133390.0000 427136.0000 409.0000 17279912.0000 29436.0000 116258.0000 Mesterolone 728.0000 1674639.0000 728.0000 728.0000 728.0000 46972.0000 Metalaxyl 428.0000 428.0000 428.0000 428.0000 265219.0000 428.0000 Methyl jasmonate 5177.0000 1220891.0000 16736.0000 187336.0000 13551.0000 155998.0000 Methyl trans-cinnamate 27153.0000 2158840.0000 1039115.0000 255894.0000 338702.0000 365954.0000 Methyl vanillate 15084.0000 64301.0000 124.0000 29176.0000 16242.0000 280537.0000 Methysticin 5657.0000 1223.0000 122.0000 5030.0000 1008575.0000 310391.0000 Met-Leu 301.0000 260689.0000 3457.0000 517281.0000 301.0000 207735.0000 Met-Phe 1523.0000 224860.0000 15232.0000 745860.0000 26069.0000 1067697.0000 Met-Val 1285.0000 153117.0000 12853.0000 2241140.0000 27888.0000 545679.0000 MGDG 34:2 179334.0000 1566968.0000 107946.0000 583914.0000 40697.0000 4045540.0000 MGDG 34:3 49763.0000 9525609.0000 478265.0000 540330.0000 12561.0000 1229815.0000 MGDG 34:4 40849.0000 1398943.0000 189260.0000 199187.0000 23440.0000 127366.0000 MGDG 34:5 272942.0000 959799.0000 185387.0000 2769779.0000 865825.0000 242688.0000 MGDG 34:6 18456.0000 2295113.0000 442.0000 297988.0000 442.0000 111074.0000 MGDG 35:3 287.0000 362166.0000 287.0000 287.0000 287.0000 34126.0000 MGDG 36:3 173953.0000 1306760.0000 272526.0000 157182.0000 317830.0000 842994.0000 MGDG 36:4 2356556.0000 5763232.0000 1133056.0000 1629738.0000 861657.0000 10651260.0000 MGDG 36:5 2222007.0000 19123006.0000 2350615.0000 4621694.0000 678351.0000 11207269.0000 MGDG 36:6 10594559.0000 158417216.0000 7588607.0000 65856412.0000 4090674.0000 14216824.0000 MGDG 37:4 386.0000 318625.0000 386.0000 386.0000 3859.0000 117474.0000 MGDG 37:5 606.0000 604537.0000 606.0000 606.0000 606.0000 36826.0000 MGDG 38:6 292.0000 1826893.0000 12579.0000 18906.0000 292.0000 2918.0000 Mianserin N-oxide 242.0000 242.0000 62380.0000 2416.0000 242.0000 242.0000 Monoelaidin 345202.0000 1533554.0000 1026663.0000 401673.0000 256019.0000 675085.0000 Monoisobutyl phthalate 31871.0000 732241.0000 441.0000 404822.0000 99518.0000 1768671.0000 Monolinolenin (9c_12c_15c) 245894.0000 137140944.0000 2924590.0000 16695022.0000 290716.0000 1295368.0000 Monopalmitolein (9c) 5331.0000 2919640.0000 18236.0000 287594.0000 3401.0000 171119.0000 Muscone 47894.0000 444206.0000 121455.0000 465573.0000 58869.0000 908606.0000 Myricetin 11442.0000 413.0000 413.0000 11817.0000 413.0000 413.0000 Myristoleic acid 6305643.0000 296852.0000 456216.0000 93307.0000 415155.0000 280011.0000 N1-(3-Aminopropyl)-N1-methylpropane-1_3-diamine 1127.0000 9451.0000 1127.0000 727134.0000 2286353.0000 25630.0000 N-[(3s_5s_7s)-Adamantan-1-yl]-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide 39951.0000 380063.0000 11383.0000 93431.0000 12967833.0000 195191.0000 N6-Isopentenyladenosine 495.0000 511363.0000 168509.0000 562965.0000 86086.0000 495.0000 N8-Acetylspermidine 258184.0000 27152.0000 2715.0000 2715.0000 324008.0000 1984475.0000 N-Acetyl-DL-leucine 486133.0000 674394.0000 4495854.0000 6697498.0000 839122.0000 2302347.0000 N-Acetyl-S-farnesyl-L-cysteine 290970.0000 706982.0000 3820723.0000 3618946.0000 1858646.0000 5350972.0000 N-Acetyl-S-geranylgeranyl-L-cysteine 35785.0000 1042442.0000 108539.0000 36518.0000 460.0000 2878578.0000 N-Acetyltryptophan 624.0000 3500964.0000 6239.0000 31697.0000 624.0000 13253.0000 Nandrolone 3190.0000 174596.0000 3190.0000 891117.0000 3190.0000 347625.0000 Naringenin 639319.0000 4666.0000 4666.0000 4666.0000 2624572.0000 64440.0000 Naringenin 4^_7-dimethylether 177.0000 36358.0000 177.0000 18332.0000 177.0000 5212.0000 Naringenin-7-O-glucoside 430.0000 3761572.0000 790641.0000 430.0000 212483.0000 430.0000 Naringin dihydrochalcone 410.0000 9299.0000 5311.0000 410.0000 7703311.0000 7298.0000 N-Benzyl-.alpha.-methylbenzylamine 10537.0000 3532.0000 367436.0000 2572.0000 3652.0000 10435.0000 N-Caffeoyl-O-methyltyramine 265626.0000 26952486.0000 65624.0000 728868.0000 173213.0000 590358.0000 NCGC00380819-01_C16H22O9_ 7722.0000 484.0000 5201.0000 484.0000 510060.0000 484.0000 Neochlorogenic acid 1289098.0000 1649819.0000 2676195.0000 866151.0000 702910.0000 6735236.0000 Neohesperidose 1287536.0000 6167.0000 36239.0000 617.0000 14330.0000 617.0000 Nepetin 7-glucoside 307562.0000 12856.0000 714.0000 7139.0000 7242.0000 714.0000 N-Ethyl-N-methylcathinone 32659.0000 115712.0000 411980.0000 361710.0000 3193175.0000 394978.0000 Nilutamide 5485.0000 548.0000 14496.0000 548.0000 548.0000 548.0000 N_N-Dimethyl-L-valine 33070.0000 31477.0000 13004589.0000 39081576.0000 2319955.0000 15969391.0000 N-Oleoylglycine 1274688.0000 2522836.0000 1834858.0000 224176.0000 75179.0000 212861.0000 Nootkatone 6386.0000 137416.0000 271.0000 271.0000 2231450.0000 2708.0000 Notopterol 641.0000 641.0000 641.0000 7456.0000 641.0000 641.0000 N-Palmitoyl-D-sphingosine 11250937.0000 21598350.0000 16457290.0000 3529574.0000 1123188.0000 2878614.0000 Oenin 214720.0000 19072.0000 65487.0000 425.0000 425.0000 14103.0000 Oleamide 86247680.0000 173571376.0000 126181672.0000 12056625.0000 1907973.0000 6453636.0000 Oleanolic acid methyl ester 267198.0000 5998.0000 600.0000 600.0000 600.0000 600.0000 O-Methyltyramine 60170.0000 142795.0000 21406.0000 87321.0000 394164.0000 7468852.0000 Oxyresveratrol 166758.0000 3554476.0000 520.0000 1225971.0000 298762.0000 178567.0000 Palmitelaidic acid 6938456.0000 40584.0000 34589.0000 6638.0000 22303.0000 53177.0000 Palmitic acid alkyne 680181.0000 306086.0000 3706.0000 879244.0000 3706.0000 83578.0000 Palmitoyleicosapentaenoyl phosphatidylcholine 3966285.0000 13753829.0000 1357200.0000 40370440.0000 3083041.0000 1317587.0000 Palmitoylserinol 232.0000 2317.0000 1356732.0000 232.0000 232.0000 16738.0000 Parthenolide 9764.0000 748399.0000 533.0000 692079.0000 37548.0000 21011.0000 Patulin 53525.0000 408.0000 22959.0000 15930.0000 14910.0000 18150.0000 PC 32:2 2331328.0000 277430.0000 1058093.0000 1216606.0000 2829261.0000 1426914.0000 PC 34:3 4215287.0000 23285456.0000 2012357.0000 23974722.0000 6712702.0000 8712025.0000 PC 34:4 1036249.0000 3434934.0000 988483.0000 9401926.0000 2530003.0000 1728353.0000 PC 35:3 466275.0000 841657.0000 662692.0000 760678.0000 426508.0000 373188.0000 PC 36:4 36495264.0000 14652008.0000 23846942.0000 34760920.0000 18231184.0000 15718191.0000 PC 38:2 3000734.0000 349898.0000 945093.0000 1782407.0000 318716.0000 725770.0000 PC 38:7e 2600508.0000 371546.0000 1302577.0000 1728267.0000 691472.0000 1769842.0000 PC 38:8e 1679973.0000 372264.0000 1581614.0000 11194381.0000 1500985.0000 2837382.0000 PC 40:10 83244.0000 695.0000 30889.0000 1877563.0000 6951.0000 7777.0000 PC 40:10e 2346313.0000 50651.0000 407427.0000 5945776.0000 536701.0000 608808.0000 PC 40:11e 228184.0000 96826.0000 135939.0000 8487240.0000 199040.0000 259326.0000 PE 32:3 91845.0000 600.0000 23570.0000 214050.0000 1409778.0000 55402.0000 PE 36:2_1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine 3552233.0000 460314.0000 1712588.0000 2225726.0000 888076.0000 1322818.0000 PE 36:3 2105709.0000 502965.0000 2895351.0000 1738667.0000 2824587.0000 429728.0000 PE 36:5 20286902.0000 6581438.0000 3120079.0000 63176348.0000 25530016.0000 7310068.0000 Peimine 163266.0000 163266.0000 163266.0000 163266.0000 163266.0000 11405020.0000 Pelargonidin cation 689352.0000 449780.0000 180651.0000 223166.0000 104488272.0000 181230.0000 Peltatoside 62002.0000 58281.0000 193.0000 193.0000 193.0000 193.0000 Penthiopyrad 410.0000 410.0000 410.0000 410.0000 322745.0000 410.0000 Peonidin-3-O-alpha-arabinopyranoside 59091.0000 29101.0000 13697.0000 346.0000 14291588.0000 26410.0000 Petunidin 3-glucoside cation 345890.0000 9358.0000 362.0000 362.0000 9303.0000 7815.0000 Petunidin cation 39521.0000 109.0000 109.0000 109.0000 109.0000 109.0000 Phe-Ala 290.0000 53196.0000 290.0000 118015.0000 6790.0000 465630.0000 Phe-Glu-Arg 901.0000 65356.0000 328710.0000 11987.0000 209302.0000 801128.0000 Phe-Leu 40508.0000 4949723.0000 317513.0000 923102.0000 438205.0000 9410183.0000 Phe-Met 4976.0000 435.0000 435.0000 4773.0000 435.0000 9764.0000 Phenol_ 5-(1_1-dimethyloctyl)-2-[(1S_3S)-3-hydroxycyclohexyl]- 725.0000 23967.0000 725.0000 2851063.0000 7250.0000 725.0000 Pheophorbide a 673073.0000 131941744.0000 210365.0000 2345731.0000 448718.0000 612822.0000 Phe-Phe 314.0000 317791.0000 5811.0000 17543.0000 21823.0000 748777.0000 Phe-Val 19429.0000 1097098.0000 218065.0000 687483.0000 76130.0000 1200432.0000 Phloretin 76247552.0000 1247.0000 1247.0000 1247.0000 18127258.0000 1247.0000 Phlorizin 14104232.0000 1707.0000 1707.0000 1707.0000 2020746.0000 1707.0000 Phytic acid 17177.0000 17177.0000 17177.0000 17177.0000 17177.0000 17177.0000 Phytosphingosine 4030060.0000 1235124.0000 1898263.0000 710168.0000 288170.0000 5255770.0000 (+)-Pinoresinol 171850.0000 9173887.0000 114470.0000 36708.0000 587903.0000 14666.0000 Piperazine_ 1-cyclohexyl-4-(1_2-diphenylethyl)- 442.0000 442.0000 442.0000 1565356.0000 442.0000 442.0000 Polygodial 2021028.0000 220321.0000 22664.0000 144864.0000 93815.0000 82208.0000 Procyanidin A2 99170.0000 126.0000 1256.0000 126.0000 42997.0000 126.0000 Procyanidin B2 333424.0000 2117.0000 2117.0000 2117.0000 37429268.0000 2117.0000 Pro-Gln 22159.0000 22159.0000 22159.0000 22159.0000 22159.0000 22159.0000 Pro-Leu-Lys 17990.0000 576130.0000 1799.0000 1329383.0000 273750.0000 3857134.0000 Protopanaxadiol 78476.0000 66178.0000 367.0000 21008.0000 367.0000 8081832.0000 Pygenic acid C 2268928.0000 5749.0000 575.0000 575.0000 11981.0000 575.0000 Pyraclostrobin a 2008036.0000 451.0000 22227.0000 451.0000 4506.0000 5949684.0000 Pyraclostrobin b 132435.0000 129.0000 26182.0000 129.0000 129.0000 274491.0000 Pyrimethanil 45245.0000 6459.0000 204.0000 204.0000 163679648.0000 204.0000 Pyroglutamic acid 133707.0000 302669.0000 133680.0000 958464.0000 460045.0000 1053892.0000 Quercetin 3_4^-di-O-glucoside 12133239.0000 2318276.0000 233679.0000 472621.0000 8709559.0000 750191.0000 Quercetin-3-Glucuronide 160156.0000 11458.0000 33492.0000 4902766.0000 130963920.0000 8263.0000 Quercetin 3^-methyl ether 26060.0000 22445.0000 70104.0000 2444.0000 71870.0000 244.0000 Quercetin 3-O-.beta.-D-glucose-6^-acetate 2234.0000 2234.0000 2234.0000 2234.0000 1098740.0000 2234.0000 Quercetin 3-O-malonylglucoside 749661.0000 2618046.0000 1751.0000 18826012.0000 1751125.0000 1751.0000 Quercitrin 21448708.0000 623943.0000 169508.0000 61062.0000 6223856.0000 6370.0000 Ramelteon 4900.0000 10575.0000 393.0000 9876.0000 393.0000 172310.0000 Rhoifolin 60052.0000 128.0000 7029.0000 33448.0000 88318288.0000 7856.0000 Riboflavin 6274.0000 856677.0000 2303933.0000 1570778.0000 692326.0000 627.0000 Rosmarinic acid 104238.0000 148294015.0000 1203.0000 76373.0000 1203.0000 1203.0000 Rotenone 698.0000 698.0000 698.0000 3511698.0000 698.0000 698.0000 R-(-)-Phenyl-1_2-ethanediol 129082.0000 920176.0000 60719336.0000 167555.0000 1001900.0000 5769966.0000 Rutinose 3708788.0000 176333.0000 3357.0000 3357.0000 235583.0000 3357.0000 RUTOSIDE (rutin) 219841.0000 14756.0000 1476.0000 1476.0000 56503.0000 881091.0000 Salicin 347098.0000 6506.0000 651.0000 12254.0000 1127890.0000 379495.0000 Salvianolic acid B 11187.0000 12980081.0000 11187.0000 111869.0000 11187.0000 11187.0000 santin 78.0000 1902119.0000 78.0000 78.0000 78.0000 78.0000 Sarsasapogenin 3521.0000 3521.0000 3924370.0000 3521.0000 3521.0000 3521.0000 S-Bioallethrin 60170.0000 75890.0000 21406.0000 87321.0000 394164.0000 7468852.0000 Sclareolide 1190523.0000 58205.0000 141527.0000 65172.0000 37366.0000 33033.0000 Scopoletin 476.0000 476.0000 476.0000 476.0000 476.0000 476.0000 Scopolin 2165956.0000 98098.0000 780.0000 178398.0000 8845.0000 464856.0000 Sebacic acid monomethyl ester 34731.0000 369797.0000 35985.0000 52053.0000 72583.0000 183677.0000 (-)-Secoisolariciresinol 118.0000 118.0000 45373.0000 5852.0000 118.0000 118.0000 Sedanolide 55185.0000 235489.0000 39973.0000 45551980.0000 542014.0000 774251.0000 Ser-Leu 5272.0000 3607252.0000 1926199.0000 14904747.0000 317862.0000 2207479.0000 Serotonin 4241613.0000 249803.0000 590.0000 590.0000 869694.0000 125214432.0000 Ser-Phe 561.0000 5615.0000 442310.0000 664443.0000 561.0000 742591.0000 Ser-Trp 3975.0000 106250.0000 300452.0000 1833853.0000 3975.0000 270243.0000 Simmondsin 2^-ferulate 3273619.0000 376939.0000 261647.0000 214550.0000 168280.0000 2582380.0000 Sinapoylmalate 1943798.0000 2360800.0000 65399.0000 707278.0000 14971313.0000 2977068.0000 Sinapyl alcohol 371086.0000 1144962.0000 95.0000 47140576.0000 57375.0000 481639.0000 skullcapflavone II 1342.0000 3369346.0000 1342.0000 1342.0000 1342.0000 1342.0000 Solstitialin A 89043.0000 228.0000 552352.0000 224680.0000 127291.0000 31424.0000 Solstitialin A 13-acetate 8033.0000 8033.0000 8033.0000 23788001.0000 8033.0000 8033.0000 Spermidine 18587.0000 38365.0000 18086.0000 246526.0000 618965.0000 29330.0000 SQDG 32:0 19646.0000 3120990.0000 31852.0000 241373.0000 384109.0000 109153.0000 SQDG 34:3 202486.0000 2957536.0000 40024.0000 923558.0000 485655.0000 68613.0000 SQDG 36:3 24979.0000 623348.0000 361.0000 134324.0000 82289.0000 361.0000 SQDG 36:6 1280.0000 1111519.0000 1280.0000 187634.0000 1280.0000 1280.0000 Stearidonic acid ethyl ester 34329.0000 30284.0000 278106.0000 128141.0000 154287.0000 121969.0000 Stearidonic acid methyl ester 1639.0000 21545.0000 1639.0000 728034.0000 1639.0000 135692.0000 Sterigmatocystin 485.0000 485.0000 7194.0000 485.0000 485.0000 485.0000 Suberic acid 36523.0000 18663.0000 6638.0000 320158.0000 23692.0000 35384.0000 Sucrose 6386662.0000 7938.0000 7938.0000 364383.0000 961171.0000 7938.0000 Sumaresinolic acid 22359468.0000 33310906.0000 1356.0000 1356.0000 720183.0000 1356.0000 Sweroside 107.0000 107.0000 107.0000 107.0000 2686562.0000 128225.0000 Syringaldehyde 16112.0000 289517.0000 256238.0000 199624.0000 379.0000 9659.0000 Syringetin 3-galactoside 427.0000 427.0000 427.0000 427.0000 427.0000 427.0000 Syringetin 3-glucoside 676.0000 676.0000 676.0000 676.0000 676.0000 676.0000 TAG 50:2 260.0000 260.0000 260.0000 260.0000 260.0000 3182.0000 TAG 51:5 193.0000 193.0000 32402.0000 193.0000 193.0000 193.0000 TAG 52:3 265.0000 265.0000 690.0000 265.0000 265.0000 7995.0000 TAG 52:4 46939.0000 339.0000 192837.0000 339.0000 339.0000 111211.0000 TAG 52:5 9371.0000 197.0000 101583.0000 197.0000 13900.0000 14791.0000 TAG 52:6 223.0000 31742.0000 28322.0000 2233.0000 14612.0000 7918.0000 TAG 53:6 55.0000 55.0000 30729.0000 55.0000 55.0000 55.0000 TAG 54:4 68.0000 68.0000 34969.0000 68.0000 68.0000 6444.0000 TAG 54:5 5184.0000 376.0000 2674.0000 376.0000 376.0000 92535.0000 TAG 54:6 543696.0000 2031.0000 1289016.0000 17014.0000 36426.0000 35279.0000 TAG 54:7 209474.0000 6294.0000 448676.0000 26199.0000 59205.0000 20903.0000 TAG 54:8 59131.0000 20606.0000 56732.0000 40571.0000 55479.0000 7925.0000 TAG 54:9 5834.0000 193585.0000 404.0000 41357.0000 61733.0000 2946.0000 Tectoridin 208636.0000 25416.0000 42390.0000 24403.0000 2788580.0000 25817.0000 Tetrahydrocannabivarin 365.0000 458277.0000 365.0000 21354.0000 365.0000 3646.0000 Theaflavin 4171.0000 4171.0000 4171.0000 4171.0000 4171.0000 4171.0000 Thiamine cation 184579.0000 1736639.0000 350344.0000 26745378.0000 1625567.0000 6852554.0000 Thr-Leu 233.0000 353969.0000 30634.0000 1906370.0000 2327.0000 1202811.0000 Thr-Trp 196.0000 23420.0000 196.0000 18513.0000 196.0000 37333.0000 Thr-Val-Leu 465.0000 8918.0000 465.0000 705487.0000 465.0000 28487.0000 Tilidine 424.0000 11686.0000 424.0000 1032937.0000 424.0000 424.0000 Tiliroside 17585.0000 372.0000 372.0000 372.0000 1977754.0000 372.0000 Timosaponin A-III 17962.0000 17962.0000 7614416.0000 17962.0000 17962.0000 609760.0000 Timosaponin B II 18509.0000 18509.0000 3826120.0000 18509.0000 18509.0000 627056.0000 trans-3_5-Dimethoxy-4-hydroxycinnamaldehyde 5313.0000 61030.0000 864.0000 16276.0000 23766.0000 37509.0000 trans-Cinnamic acid 123603.0000 81555.0000 37334.0000 107587.0000 42785116.0000 292211.0000 trans-Ferulic acid 346847.0000 4131730.0000 444694.0000 214951.0000 197396.0000 769933.0000 trans-Traumatic acid 312.0000 1376324.0000 312.0000 1163517.0000 18811.0000 79045.0000 Tri(3-chloropropyl) phosphate 261088.0000 7493832.0000 407299.0000 830311.0000 392863.0000 339453.0000 Tricin 1562.0000 942717.0000 1562.0000 168067.0000 1562.0000 1562.0000 Triethyl phosphate 313740.0000 117119.0000 141210.0000 91616.0000 30823.0000 114559.0000 Triptophenolide 135.0000 10611.0000 135.0000 135.0000 135.0000 1351.0000 Tris(2-chloroethyl) phosphate 3285.0000 89321.0000 3285.0000 3285.0000 3285.0000 3285.0000 Tris(2-chloropropyl) phosphate 259380.0000 6515174.0000 6117708.0000 787184.0000 357513.0000 301299.0000 Trp-Ala 886.0000 886.0000 146342.0000 74900.0000 87397.0000 3647042.0000 Tryptamine 3048.0000 63836.0000 160392.0000 22772.0000 13527.0000 62459610.0000 Tyr-Leu 198.0000 1787681.0000 82861.0000 286057.0000 1983.0000 785706.0000 Tyr-Phe 5050.0000 322.0000 322.0000 5190.0000 322.0000 7369.0000 Tyr-Val 4604.0000 179779.0000 1255198.0000 849070.0000 46035.0000 793562.0000 Ursolic acid 52077125.0000 30247960.0000 77082.0000 49364.0000 228825.0000 161644.0000 Ursolic acid methyl ester 72886.0000 734300.0000 321.0000 122227.0000 44132152.0000 3207.0000 Usnic acid 777.0000 54527.0000 777.0000 8445.0000 777.0000 777.0000 Uvaol 3923252.0000 1664490.0000 93678.0000 43115.0000 72075.0000 799688.0000 Valerenic acid 87761.0000 593560.0000 27555.0000 3769892.0000 103497.0000 60422.0000 Val-Gly-Val 20286.0000 153694.0000 1160.0000 2122316.0000 1160.0000 429536.0000 Val-Ile 809.0000 58086.0000 687127.0000 1013236.0000 8092.0000 355545.0000 Val-Leu 98777.0000 6727412.0000 3288360.0000 15753098.0000 561473.0000 8547861.0000 Val-Met 25504.0000 617368.0000 1251306.0000 1281470.0000 255038.0000 2325873.0000 Val-Phe 79.0000 15843.0000 79.0000 170164.0000 319662.0000 253502.0000 Val-Trp 11360.0000 47490.0000 38199.0000 30367.0000 30872.0000 26264.0000 Val-Tyr 16778.0000 666179.0000 1678.0000 2152871.0000 201314.0000 1266778.0000 Val-Val 1535.0000 2191976.0000 1622151.0000 4891487.0000 395050.0000 1998431.0000 Zerumbone 435320.0000 721808.0000 584.0000 350076.0000 529832.0000 918176.0000 Z-Ligustilide 8085.0000 4007681.0000 84.0000 20198.0000 42757.0000 1460639.0000 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 11-Ketofusidic acid 3.87 437.309 1,2-Dilinoleoylglycerol 6.851 617.5198 1_2-hydroxyfluorene-d9 iSTD_[M+H]+_ZDOIAPGLORMKTR-MFNUZUOVSA-N ESI (+) [M+H]+ 13-cis-Retinal 5.156 285.2242 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid 5.83 315.1983 1-(4-Ethoxycarbonylphenyl)-2-(4-fluorobenzylthio)-5-(2-ethoxy-5-pyrimidinylmethyl)-4-pyrimidinone 2.908 521.1679 1,5-Dicaffeoylquinic acid 2.643 499.128 15-Ketoprostaglandin A1 5.561 335.2224 15-Ketoprostaglandin E2 4.708 351.2175 16,16-Dimethylprostaglandin A2 5.985 309.2242 17.alpha.-Nandrolone 4.198 257.1923 17-Phenyltrinorprostaglandin E2 4.606 369.2072 18.alpha.-Glycyrrhetinic acid 5.888 471.3445 1_Apigenin-d5 iSTD_[M+H]+_KZNIFHPLKGYRTM-DKFMXDSJSA-N ESI (+) [M+H]+ 1_Caffeine-d10 iSTD_[M+H]+_RYYVLZVUVIJVGH-GQALSZNTSA-N ESI (+) [M+H]+ 1_CUDA iSTD_[M+H]+_HPTJABJPZMULFH-UHFFFAOYSA-N ESI (+) [M+H]+ 1_Daidzein-d4 iSTD_[M+H]+_ZQSIJRDFPHDXIC-RHQRLBAQSA-N ESI (+) [M+H]+ 1_(-)-Epigallocatechin Gallate-d3/d4 iSTD_[M+H]+_WMBWREPUVVBILR-TWUCOEJKSA-N ESI (+) [M+H]+ 1-Ethyl-4-piperidinylamine 0.697 129.1397 1_Genistein-d4 iSTD_[M+H]+_TZBJGXHYKVUXJN-RHQRLBAQSA-N ESI (+) [M+H]+ 1-Hexadecylpyridinium cation 7.881 304.3016 1_Hippuric acid-d5 iSTD_[M+H]+_QIAFMBKCNZACKA-RALIUCGRSA-N 0.807 185.0985 1-O-[(2alpha,3beta,5xi,9xi,18xi)-2,3,23-Trihydroxy-28-oxoolean-12-en-28-yl]-beta-D-glucopyranose 4.414 673.3984 1_Quercetin-d3 iSTD_[M+H]+_REFJWTPEDVJJIY-CBYSEHNBSA-N ESI (+) [M+H]+ 1_Reserpine-d9 iSTD_[M+H]+_XXHYYWZRWQIEIX-GJIMXDMHSA-N ESI (+) [M+H]+ (1S)-(+)-Camphorquinone 5.216 139.1131 1_trans-Cinnamic Acid -d5 iSTD_[M+H]+_WBYWAXJHAXSJNI-URCVCZEFSA-N ESI (+) [M+H]+ 1_trans-Resveratrol-d4 iSTD_[M+H]+_LUKBXSAWLPMMSZ-RRQWMZAJSA-N 3.031 233.1193 2-(2-Hydroxy-5-methylphenyl)benzotriazole 4.279 226.0996 2,3,4',5-Tetrahydroxystilbene 2-glucoside 2.873 429.1197 2,3-Dimethoxy-5-methylbenzoquinone 2.583 137.061 2,3-Dinor-8-isoprostaglandin-F2.alpha. 5.359 309.209 2,4,7,9-Tetramethyl-5-decyne-4,7-diol 3.009 135.118 (+)-2,5-epi-Goniothalesdiol 1.849 249.1144 2,6-Di-tert-butyl-4-hydroxymethylphenol 5.485 219.1764 2.alpha.-Methyl-5.alpha.-androstan-3.alpha.-ol-17-one 3.727 287.2396 2-Amino-1-phenylbutane 1.879 133.1024 2-Amino-m-cresol 0.932 124.0768 2-cis-4-trans-Abscisic acid 1.94 265.157 (2E)-3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one 5.559 388.1346 2-Heptyl-4-hydroxyquinoline N-oxide 5.243 242.1563 2-Hydroxy-3-methoxybenzyl alcohol 3.164 137.061 2-Hydroxy-5-methoxybenzaldehyde 1.523 153.056 2-Linoleoylglycerol 6.176 337.2768 2-Methoxy-5-nitrophenol 2.583 124.053 2-Methylbutyryl-L-carnitine 3.244 246.1724 2-Methylquinolin-8-ol 0.885 160.077 2-Propenoic acid, 3-(2,4-dimethoxyphenyl)-, (E)- 5.62 191.0721 (2R,3R)-2,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]butanedioic acid 1.938 492.1178 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate 1.765 311.1153 (2S)-Nicotine 1-oxide 0.755 148.0803 2-tert-Butyl-p-quinone 2.188 137.0974 3-(2-Hydroxyethyl)indole 2.277 162.0927 3-[(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 1.907 743.2095 3,4,2',4',6'-Pentahydroxychalcone 1.588 289.0732 3,4-Dihydroxycinnamic acid (L-alanine methyl ester) amide 3.626 163.0404 3,4-Dihydroxy-L-phenylalanine 3.019 181.051 3,4-Dihydroxymandelic acid 2.363 167.0355 3,4-Dihydroxymethamphetamine 5 151.0768 3,4-Methylenedioxy-.alpha.-pyrrolidinobutyrophenone 3.371 161.0612 3,5,7,3',4'-Pentahydroxyflavanone 2.257 305.0684 3',5'-Dimethoxy-3,5,7,4'-tetrahydroxyflavone 2.686 347.0794 3,5-Dimethoxy-4-hydroxycinnamic acid 0.789 225.0774 3,5-Dimethoxycinnamic acid 3.644 191.0721 3,7,4'-Trihydroxyflavone 0.895 271.062 3-Acetamidophenol 0.806 152.0718 3-Acetyl-3-methyldihydrofuran-2-one 0.978 143.0716 3-Dehydroretinol 6.596 267.2133 3-Hydroxy-4-methoxycinnamic acid 1.798 195.0669 3'-Hydroxy-5,6,7,4'-tetramethoxyflavone 5.867 359.1157 3-Hydroxy-6,3',4'-trimethoxyflavone 5.782 329.105 3-Hydroxycapric acid 5.516 171.1396 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol 3.999 186.0931 3-Indoleacetic acid 2.51 176.0722 3-Isopropylphenyl N-methylcarbamate 2.006 137.0973 3-Methoxydiphenylamine 5.709 200.1089 3-Methylindole 1.37 132.0819 3-O-Methylgallic acid 2.861 167.0354 4,4'-Dimethoxystilbene 5.673 225.0931 4',5-Dihydroxy-7-methoxyflavanone 5.57 287.0942 4',6'-Dimethoxy-2'-hydroxyacetophenone 2.539 197.0826 4',7-Dimethoxy-3-hydroxyflavone 5.966 299.0944 4-Aminoantipyrine 1.265 159.0931 4-Demethylsimmondsin 2'-ferulate 3.295 339.1106 4-Ethylmethcathinone 7.218 174.1295 4H-1-Benzopyran-4-one, 2-(2-amino-3-methoxyphenyl)- 1.475 121.0293 4-Hydroxy-3-methoxyamphetamine 1.472 182.1192 4-Hydroxy-3-methoxyphenethyl alcohol 0.779 151.0767 4-Hydroxybenzaldehyde 1.205 123.0451 4-Hydroxybenzoic acid propyl ester 4.294 139.0403 4-Ketopimelic acid 2.04 129.0558 4-Methoxycinnamic acid 3.949 161.0612 4-Methyl-5-thiazoleethanol 1.119 144.049 4'-Methyl-N-methylhexanophenone 1.131 189.129 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol 2.534 453.1772 4-Pregnen-11,17,20,21-tetrol-3-one 5.352 365.2333 4-Pyridoxic acid 1.016 184.0621 (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid 1.005 225.1116 4-tert-Butylbenzylamine 5.385 147.1182 5-(2-Aminopropyl)-2,3-dihydro-1H-indene 4.61 159.1183 5,3'-Dihydroxy-6,7,4'-trimethoxyflavone 5.356 345.1002 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one 2.601 625.182 5-(Galactosylhydroxy)-L-lysine 2.446 325.1652 5-Hexenoic acid, 6-[(2R,3S)-3-[[[(4-chloro-2-methylphenyl)sulfonyl]amino]methyl]bicyclo[2.2.2]oct-2-yl]-, (5Z)- 4.191 235.1714 5-hydroxyculmorin 4.635 219.1764 5-Methoxytryptamine 2.839 174.0929 5'-O-Acetyladenosine 0.683 310.1167 5'-S-Methyl-5'-thioadenosine 1.027 298.0994 6-Methoxymethylone 1.336 190.0878 6-Methylchromone-2-carboxylic acid 4.793 205.0514 6-Methylcoumarin 3.254 161.0611 7,2'-Dimethoxyflavone 4.143 283.0992 7,8-Diallyloxy-4-methylcoumarin 3.31 273.1146 7,8-Dihydro-.alpha.-ionone 6.267 177.1654 7,8-Dihydroxy-4-methylcoumarin 2.035 193.0513 7,8-Dihydroxycoumarin 1.856 179.0354 (.+/-.)7-epi-Jasmonic acid 1.423 211.1349 8-Acetyl-7-hydroxycoumarin 2.071 205.0514 9-Phenanthrol 5.251 195.0823 (+)-Abscisic acid 1.98_1.978 229.1245_247.1352 Abscisic acid 3.059 265.1461 Acetamiprid 2.368 223.0764 Acetyl coenzyme A 1.046 303.14 Acetyleugenol 2.45 165.0924 Ala-Leu 0.809 203.1408 Alantolactone 2.18 233.1557 Ala-Phe 1.636 237.1256 Ala-Trp 2.555 276.137 Aleuritic acid 3.36_3.362_3.345 251.2028_305.235_287.2243 Allicin 1.842 163.026 Alloxanthin 6.261 565.4094 all-trans-Retinoic acid methyl ester 5.93 283.2083 .alpha.,.beta.-Thujone 1.026 153.1286 .alpha.-Bisabolol 5.449 205.1971 .alpha.-Cyperone 3.97 201.1656 .alpha.-Dimethylaminopentiophenone 2.51 161.0976 .alpha.-Ionone 1.877 175.1497 .alpha.-L-Glu-L-Asp 1.317 263.0914 .alpha.-Linolenoyl ethanolamide 5.98 322.2772 .alpha.-Pyrrolidinopropiophenone 0.71 133.0659 .alpha.-Santonin 3.87 173.0977 Aminocarb 2.312 152.1084 Androstane-3,17-diol 6.124 293.2505 Anisatin 1.761 293.1046 apigenin 6,8-digalactoside 1.408 595.171 Apigenin 7-glucoside 1.879 865.2263 Apigenin 7-O-neohesperidoside 1.877 579.1759 Aprepitant .beta.-glucuronide 2.96 277.1074 Arachidonoyl-2'-fluoroethylamide 6.148 287.2398 Arg-Arg 0.683 331.2227 ARGININE 6.904 175.1207 Arg-Leu 3.543 288.2057 Arg-Phe 3.948 322.1903 Asiatic acid 4.307_4.308 453.3404_489.362 Asn-Leu 1.135 246.1471 Asn-Phe 1.374 280.1319 Asp-Ile 0.914 247.1311 Asp-Leu 1.045 247.1312 Asp-Phe 1.469 281.1157 Astragalin 2.57 449.1121 Atractylenolide III 1.775 213.1295 Austricine 2.387 263.1303 Avicularin 2.96 457.0752 Azelaic acid 3.412 153.0924 Baicalin 3.054 447.0962 Benzamide, N-[[(2-hydroxy-5-nitrophenyl)amino]thioxomethyl]-3,5-dimethyl- 1.241 133.0659 Benzeneacetic acid, .alpha.-amino-3,5-dihydroxy-, (.alpha.S)- 1.097 167.0353 Benzyldimethylstearylammonium cation 8.131 388.3975 Benzyldimethyltetradecylammonium cation 7.881 332.333 .beta.-Amyrin acetate 6.863 409.3869 .beta.-Damascone 1.621_0.635 137.0973_175.1497 beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi)-2,3,19,24-tetrahydroxy-24,28-dioxours-12-en-28-yl]- 3.873 703.3731 .beta.-Resorcylic acid 1.736 155.0352 .beta.-Sitosterol 6.391 397.3847 Betulinic acid 5.723 457.3718 Bisabolol oxide A 2.763 221.1919 Boscalid 5.704_5.71 343.0429_345.0397 Brassicasterol 6.281 381.3552 Brefeldin A 5.227 263.1668 Caffeic acid 1.012 163.0404 Cantharidin 6.005 179.0719 Carbamic acid, N-(2,2-diphenylacetyl)-, ethyl ester 4.3 167.0871 Carbendazim 2.177 192.0785 Carbobenzyloxyglycylglycyl-L-norleucine 4.081 336.1948 (-)-Carveol 2.412 135.118 (-)-Caryophyllene oxide 5.196_5.2 221.1921_203.1814 Catechin 1.17 291.0888 (+)-Catechin 0.767 291.1034 (-)-Catechin gallate 3.327 273.0784 Caulophyllogenin 6.116_6.139 471.3515_425.3455 Cedrol 4.197 149.1338 Chalcone 0.656 131.0503 Chamissonolide 2.239_2.254 265.1459_247.1352 Chicoric acid 1.947 497.0733 Chlorogenic acid 1.005 355.1024 cirsimaritin 5.295 315.0894 cis-11,14-Eicosadienoic acid 4.498 291.271 cis-11-Eicosenoic acid 4.317 293.2868 cis-5-Dodecenoic acid 5.957 181.1603 cis-Jasmone 7.048 165.129 Citric acid 0.957 210.0627 Coniferylaldehyde 2.391_2.359 161.0611_179.0718 Corey PG-lactone diol 4.023 233.1559 Corosolic acid 5.904_5.913 437.3455_455.3561 Culmorin 2.771 239.2027 Cyanidin-3-glucoside 1.456 449.1117 Cyanidin-3-O-alpha-arabinopyranoside 0.894 419.1005 Cyanidin 3-rutinoside cation 2.469 595.1711 Cyanidin cation 3.05 287.0576 Cyanin cation 1.696 449.1083 Cyclohexanecarboxylic acid, 1-phenyl-, 2-(4-morpholinyl)ethyl ester 2.373 318.2054 DAG 34:2 7.083 610.5462 DAG 34:3 7.031 608.5307 DAG 36:3 7.094 636.5626 DAG 36:4 7.031 634.5469 DAG 36:5 6.974 632.5312 DAG 36:6 6.915 630.5155 D-Asparagine 8.195 133.0621 .delta.-Decalactone 5.537_5.526 135.1181_153.1288 .delta.-Nonalactone 5.064 157.1238 .delta.-Octalactone 3.528 143.108 Demecolcine 4.306 372.1842 D-erythro-Sphinganine 8.147 302.3083 DGDG 34:2 6.747 934.6555 DGDG 34:3 6.661 932.6396 DGDG 34:4 6.566 930.6242 DGDG 36:2 6.877 962.6877 DGDG 36:3 6.785 960.6716 DGDG 36:4 6.681 958.6559 DGDG 36:5 6.596 956.64 DGDG 36:6 6.513 954.6245 DGTS 34:2 8.103 736.6157 (+)-Dihydrocervone 1.84 153.1287 Dihydromyricetin 1.431 321.0634 Dihydrorobinetin 1.11 305.0682 Dilinolenin (9c,12c,15c) 6.694 613.4887 Dimethomorph 5.472 388.1347 Dimethyldioctadecylammonium cation 7.912 550.6317 Dimethyl sebacate 4.056 139.113 Dinor-12-oxophytodienoic acid 5.454 265.1825 dioctylamine 7.285 242.2866 Diosgenin 5.458 415.3247 DL-4-Hydroxy-3-methoxymandelic acid 6.1 149.0247 DL-Benzylsuccinic acid 1.677 191.072 DL-Indole-3-lactic acid 1.363 170.0615 DL-Phenylalanine 0.587 166.0876 Dodeca-2(E),4(E)-dienoic acid 4.261 161.1339 Dopamine 4-.beta.-D-glucuronide 5.005 137.061 D-(+)-Trehalose 0.589 360.1533 (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid 0.839 344.1369 (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide 2.777 314.1416 Echinocystic acid 5.651 427.3612 Eleutheroside B 0.764 395.1345 Ellagic acid 1.8 303.0164 Entacapone 2.513 306.1126 (-)-Epigallocatechin 0.619 307.0837 Ergothioneine 3.969 230.0981 Eriodictyol-7-O-glucoside 2.254 451.1275 Erucamide 6.503 338.3432 Erythrodiol 6.29 407.3709 Escaline 5.358 181.0875 Ethanone, 1-(5-hydroxy-1-pentyl-1H-indol-3-yl)-2-(2-methoxyphenyl)- 0.629 121.0658 Ethyl 4-hydroxyquinoline-2-carboxylate 1.12 190.0515 Ethyl gallate 3.241 181.0511 Ethyl syringate 1.194 227.0877 Ethyl trans-caffeate 0.854 163.0402 Etonogestrel 5.587 257.1925 Euparin 2.624 175.077 Euphorbiasteroid 6.05 315.1984 Farnesal 5.621 203.1814 Farrerol 5.861 301.1099 Fenamidone 5.628 312.1195 Ferulic acid 1.042 195.0669 Ferulic acid methyl ester 1.798 177.0562 Flavanomarein 0.774 289.0732 Fluopyram 5.886 397.0575 Fluxapyroxad 5.831 382.1009 Fraxinellone 3.87 233.1194 Friedelin 6.675 427.3973 Fucosterol 6.348 395.371 Galanthamine 1.32 225.0929 Galiellalactone 1.307 195.1033 Gallic acid 1.097_1.097 153.0196_171.0303 (-)-Gallocatechin 1.068 307.0825 (-)-Gallocatechin 3-gallate 0.959 289.0733 .gamma.-Decalactone 1.901 153.1287 .gamma.-Glu-Cys 2.449 251.072 gamma-Glutamylleucine 0.891 261.1466 .gamma.-Glutamyl-(S)-allyl-L-cysteine 0.655 162.0596 .gamma.-Linolenoyl ethanolamide 5.856 261.2238 .gamma.-Octalactone 1.047 143.1079 Genipin 4.228 209.0828 Germacrone 5.9 219.1764 Glabridin 2.487 189.0927 GlcADG 34:2 6.882 786.5804 GlcADG 34:3 6.811 784.5648 GlcADG 36:5 6.749 808.5651 Gln-Ile 0.987 260.163 Gln-Leu 1.2 260.1628 Gln-Phe 1.526 294.1475 Glu-Leu 1.307 261.1469 Glu-Phe 1.083 295.1313 Glu-Phe-Arg 1.523 451.2337 Glutamic acid 8.423 148.0618 Glu-Trp 1.791 334.1428 Gly-Leu 1.171 189.1291 Gly-Phe 1.472 223.1097 Gossypetin 3,3',8-trimethylether 4.59 361.0952 Guaiaverin 2.338 457.0779 Hederagenin 5.915 409.3502 Helicin 0.815 307.0815 Hexaethylene glycol 0.575 283.1775 HexCer-NS d32:3 6.442 668.5159 HexCer-NS d34:2 6.628 698.5628 HexCer-NS d34:3 6.579 696.5474 His-Leu 2.125 269.1633 His-Phe 2.756 303.1481 (-)-Homoeriodictyol 2.967 177.0562 Homogentisic acid 1.208 169.051 Huperzine B 4.34 257.1673 Hydroxyvalerenic acid 2.779 233.1558 Hymeglusin 5.554_5.558 289.1826_307.1933 Hyperoside 2.138 487.0889 Icariin 1.512 531.1882 Ile-Arg 1.352 288.1945 Ile-Glu 0.619 261.1468 Ile-Gly-Ile 3.295 302.2104 Ile-Ile 2.994 245.1883 Ile-Ile-Lys 3.162 373.2846 Ile-Leu 3.14 245.1884 Ile-Met 2.046 263.1302 Ile-Phe 3.441 279.173 Ile-Pro-Ile 3.904 342.242 Ile-Trp 3.9 318.1843 Ile-Tyr 1.674 295.168 Ile-Val-Arg 4.912 387.275 Imidacloprid 1.965 256.062 Indole-3-butyric acid 1.17 186.0929 Indole-6-carboxaldehyde 1.344 146.0613 Irisflorentin 5.944 409.0957 (+)-Isomenthone 4.177 137.1338 Isoorientin 3.327 431.1013 Isopentenyladenine 2.782 204.1264 Isophorone 2.193 139.113 Isopimaric acid 5.457 303.2348 Isoquercetrin 2.12 465.1068 Isosilybin A 5.588 311.058 Janerin 1.062 261.1146 Jasmine lactone 5.61 151.1132 Jasmonic acid 3.527 211.1351 Kaempferitrin 3.048 433.1168 Kahweol 5.303 315.1986 Ketogluconic acid methyl ester 1.069 155.0351 Koninginin A 4.053 285.2088 Kynurenic acid 1.122 190.0514 L-(-)-3-Phenyllactic acid 0.59 131.0503 Lactose 3.51 325.1157 L-Alanyl-L-norleucine 1.289 203.1408 L-ARGININE 0.57 175.1204 L-Arginine, methyl ester 0.699 189.1249 Leu-Arg 1.774 288.2058 Leucylleucyltyrosine 3.41 408.253 Leu-Gly-Leu 3.493 302.2104 Leu-Leu 2.789 245.1883 Leu-Lys 1.252 260.1993 Leu-Tyr 1.835 295.1677 Leu-Val 1.405 231.1724 L-Glutamic acid 0.783 148.0616 L-Glutamine 0.795_0.804 130.051_147.0777 Linderane 1.402 225.093 Linoelaidic acid 6.166 245.2287 Linoleic acid 6.312 281.2502 Linoleic acid ethyl ester 6.636 309.2819 Linoleic acid methyl ester 6.165 263.2395 Linoleoyl ethanolamide 6.069 324.2929 Lithospermic acid 2.904_2.9232.902 556.1503_341.0688521.1126 Loliolide 1.886 197.119 LPC 15:1 5.748 480.3131 LPC 16:1 5.809 494.3287 LPC 18:1 5.955 522.3604 LPC 18:2 5.864 520.3446 LPC 18:3 5.781 518.329 LPC 20:1 6.106 550.3922 LPC 20:2 6.011 548.3763 LPC 20:3 5.933 546.3603 LPC 22:6 3.86 568.33 L-Tryptophan 1.403_1.396 188.0722_205.0989 Luteolin 2.199 287.0576 Luteolin-7,3'-di-O-glucoside 1.225 611.1666 Luteolin 7-glucoside 2.57 471.0939 Lys-Ile 2.762 260.1994 Lys-Leu 3.182 260.1994 Lys-Phe 3.533 294.1841 Madecassic acid 5.58_5.59 469.3359_451.3253 Malathion 5.832_5.833 353.0288_331.0466 Malvidin 3,5-diglucoside cation 1.913 331.0836 Marein 1.47 473.1095 Medroxyprogesterone 5.969 327.2348 Mellein 0.721 161.061 Mesterolone 3.722 305.2504 Metalaxyl 4.46 280.1663 Methyl jasmonate 5.306 225.1506 Methyl trans-cinnamate 1.448 163.0767 Methyl vanillate 1.174 183.0668 Methysticin 3.619 257.0832 Met-Leu 2.568 263.145 Met-Phe 3.139 297.1297 Met-Val 1.332 249.1289 MGDG 34:2 6.911 772.601 MGDG 34:3 6.841 770.5851 MGDG 34:4 6.748 768.5697 MGDG 34:5 6.661 766.5537 MGDG 34:6 6.593 764.5366 MGDG 35:3 6.88 784.6013 MGDG 36:3 6.929 798.617 MGDG 36:4 6.848 796.6008 MGDG 36:5 6.767 794.5852 MGDG 36:6 6.694 792.5697 MGDG 37:4 6.873 810.6173 MGDG 37:5 6.806 808.6016 MGDG 38:6 6.799 820.6017 Mianserin N-oxide 2.874 281.1636 Monoelaidin 6.276 357.3032 Monoisobutyl phthalate 6.099 223.0985 Monolinolenin (9c,12c,15c) 5.852 353.2718 Monopalmitolein (9c) 5.771 311.2609 Muscone 6.238 239.2392 Myricetin 1.715 319.0477 Myristoleic acid 5.696_5.695 209.192_227.2027 N1-(3-Aminopropyl)-N1-methylpropane-1,3-diamine 1.205_1.303 146.1664_129.1397 N-[(3s,5s,7s)-Adamantan-1-yl]-1-(4-fluorobenzyl)-1H-indazole-3-carboxamide 3.512 135.118 N6-Isopentenyladenosine 2.205 336.1698 N8-Acetylspermidine 0.76 188.1773 N-Acetyl-DL-leucine 0.677 132.103 N-Acetyl-S-farnesyl-L-cysteine 0.835 130.051 N-Acetyl-S-geranylgeranyl-L-cysteine 6.334 273.2603 N-Acetyltryptophan 2.019 247.11 Nandrolone 3.883 275.2032 Naringenin 1.822 273.0782 Naringenin 4',7-dimethylether 3.666 161.0613 Naringenin-7-O-glucoside 3.069 435.1299 Naringin dihydrochalcone 2.484 437.1479 N-Benzyl-.alpha.-methylbenzylamine 7.469 212.1454 N-Caffeoyl-O-methyltyramine 3.262 163.0404 NCGC00380819-01_C16H22O9_ 2.542 381.1189 Neochlorogenic acid 0.662 163.0402 Neohesperidose 2.004 309.1209 Nepetin 7-glucoside 1.029 479.1224 N-Ethyl-N-methylcathinone 1.422 133.0659 Nilutamide 1.354 318.0713 N,N-Dimethyl-L-valine 1.023 146.1188 N-Oleoylglycine 6.259 265.2552 Nootkatone 4.641 201.1657 Notopterol 1.746 187.1133 N-Palmitoyl-D-sphingosine 6.205 256.266 Oenin 1.932 493.1384 Oleamide 6.255 282.2818 Oleanolic acid methyl ester 5.857 411.3662 O-Methyltyramine 1.55 135.0816 Oxyresveratrol 5.426 209.0618 Palmitelaidic acid 5.898 255.2344 Palmitic acid alkyne 4.692 253.2187 Palmitoyleicosapentaenoyl phosphatidylcholine 6.701 780.5578 Palmitoylserinol 7.649 330.3034 Parthenolide 4.421 249.1511 Patulin 1.996 155.0352 PC 32:2 6.899 730.5456 PC 34:3 8.187 756.5616 PC 34:4 6.754 754.5453 PC 35:3 8.194 770.5771 PC 36:4 8.177 782.5771 PC 38:2 8.268 814.6401 PC 38:7e 6.416 790.5671 PC 38:8e 6.522 788.5513 PC 40:10 6.219 826.5311 PC 40:10e 6.502 812.5519 PC 40:11e 6.342 810.5357 PE 32:3 6.622 686.4818 PE 36:2_1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine 8.197 744.5612 PE 36:3 6.935 742.545 PE 36:5 6.687 738.5134 Peimine 3.504 432.351 Pelargonidin cation 1.457 289.0731 Peltatoside 1.772 597.1504 Penthiopyrad 5.993 360.1387 Peonidin-3-O-alpha-arabinopyranoside 2.486 433.1169 Petunidin 3-glucoside cation 1.309 479.1224 Petunidin cation 1.918 317.0685 Phe-Ala 1.163 237.1255 Phe-Glu-Arg 3.224_3.245 226.1209_451.2343 Phe-Leu 3.848 279.1731 Phe-Met 2.843 297.1296 Phenol, 5-(1,1-dimethyloctyl)-2-[(1S,3S)-3-hydroxycyclohexyl]- 4.194 247.2081 Pheophorbide a 6.424 593.2813 Phe-Phe 4.344 313.1576 Phe-Val 2.38 265.1573 Phloretin 3.275 275.094 Phlorizin 3.272_3.276 459.1304_437.1483 Phytic acid 8.498_8.527 682.8571_660.8753 Phytosphingosine 8.108 318.3034 (+)-Pinoresinol 3.142 341.1415 Piperazine, 1-cyclohexyl-4-(1,2-diphenylethyl)- 5.994 181.1028 Polygodial 2.173 235.1714 Procyanidin A2 1.987 577.1396 Procyanidin B2 0.661 579.1546 Pro-Gln 5.387 244.1315 Pro-Leu-Lys 0.916 357.2525 Protopanaxadiol 6.405 443.3926 Pygenic acid C 5.841 451.325 Pyraclostrobin a 6.024 388.1094 Pyraclostrobin b 6.022 410.0915 Pyrimethanil 4.92 200.1201 Pyroglutamic acid 8.198 130.0512 Quercetin 3,4'-di-O-glucoside 2.23 465.107 Quercetin-3-Glucuronide 2.187 479.0863 Quercetin 3'-methyl ether 2.645 317.0684 Quercetin 3-O-.beta.-D-glucose-6'-acetate 2.764 507.1179 Quercetin 3-O-malonylglucoside 2.485 551.1082 Quercitrin 2.625 449.1117 Ramelteon 1.942 187.1134 Rhoifolin 1.925 579.176 Riboflavin 0.996 377.1486 Rosmarinic acid 2.813_2.832 343.0844_383.0772 Rotenone 3.856 241.0882 R-(-)-Phenyl-1,2-ethanediol 0.574 121.0658 Rutinose 1.173 309.1207 RUTOSIDE (rutin) 2.13 633.1487 Salicin 0.766 309.0972 Salvianolic acid B 3.323 736.1939 santin 5.659 345.1003 Sarsasapogenin 5.674 417.3402 S-Bioallethrin 1.607 135.0816 Sclareolide 5.71 191.1812 Scopoletin 1.893 193.0513 Scopolin 1.023 377.0843 Sebacic acid monomethyl ester 5.055 139.113 (-)-Secoisolariciresinol 2.217 327.1621 Sedanolide 4.606 149.1339 Ser-Leu 0.95 219.1358 Serotonin 0.919 177.1037 Ser-Phe 1.365 253.1206 Ser-Trp 2.238 292.1319 Simmondsin 2'-ferulate 1.204 339.1104 Sinapoylmalate 1.029 207.1397 Sinapyl alcohol 0.696 193.0876 skullcapflavone II 5.508 375.111 Solstitialin A 2.271 263.1305 Solstitialin A 13-acetate 5.994_5.997 199.1135_227.1087 Spermidine 1.796 146.1665 SQDG 32:0 8.213 812.5635 SQDG 34:3 8.184 834.5483 SQDG 36:3 8.197 862.5795 SQDG 36:6 8.167 856.5331 Stearidonic acid ethyl ester 6.162 305.2505 Stearidonic acid methyl ester 5.565 259.2081 Sterigmatocystin 5.132 325.0737 Suberic acid 2.42 139.0766 Sucrose 0.78 365.1053 Sumaresinolic acid 5.918 473.367 Sweroside 3.151 359.137 Syringaldehyde 1.74 183.0668 Syringetin 3-galactoside 4.69 347.0795 Syringetin 3-glucoside 2.821 509.1338 TAG 50:2 7.924 848.7792 TAG 51:5 7.804 856.7484 TAG 52:3 7.942_7.948 874.7946_879.75 TAG 52:4 7.325_7.383 877.7349_872.779 TAG 52:5 7.951 870.7632 TAG 52:6 7.686 868.7479 TAG 53:6 7.796 882.7642 TAG 54:4 8.018 900.8101 TAG 54:5 7.392_7.402 898.7949_903.7507 TAG 54:6 7.805_7.948 896.7795_896.779 TAG 54:7 7.704_7.707 894.7639_899.7191 TAG 54:8 7.523_7.528 897.7035_892.7481 TAG 54:9 7.384_7.383 890.7322_895.6881 Tectoridin 2.053 463.1276 Tetrahydrocannabivarin 5.627 231.1402 Theaflavin 3.678 565.1396 Thiamine cation 1.124_1.1451.099 265.1143_133.0659122.0723 Thr-Leu 1.174 233.1517 Thr-Trp 2.515 306.1478 Thr-Val-Leu 3.007 332.2211 Tilidine 5.994 155.0869 Tiliroside 3.851 595.1504 Timosaponin A-III 3.642 741.4492 Timosaponin B II 3.637 579.395 trans-3,5-Dimethoxy-4-hydroxycinnamaldehyde 1.312_1.333 191.0719_209.0827 trans-Cinnamic acid 1.765 149.061 trans-Ferulic acid 3.299 177.0562 trans-Traumatic acid 4.257 165.1289 Tri(3-chloropropyl) phosphate 5.613_5.618 251.0026_327.0112 Tricin 4.716 331.0845 Triethyl phosphate 2.182 183.0797 Triptophenolide 4.763 313.1829 Tris(2-chloroethyl) phosphate 4.063 284.964 Tris(2-chloropropyl) phosphate 5.619 329.0166 Trp-Ala 1.823 276.129 Tryptamine 2.701_2.7 144.0821_161.1088 Tyr-Leu 2.377 295.1681 Tyr-Phe 3.01 329.1526 Tyr-Val 1.075 281.152 Ursolic acid 6.185_6.186 457.372_439.3612 Ursolic acid methyl ester 3.509 203.1814 Usnic acid 6.33 345.1001 Uvaol 6.263 443.3923 Valerenic acid 4.29 235.1714 Val-Gly-Val 1.464 274.1785 Val-Ile 1.654 231.1724 Val-Leu 1.985 231.1725 Val-Met 1.128 249.1292 Val-Phe 2.693 265.1572 Val-Trp 3.204 304.1685 Val-Tyr 1.151 281.1521 Val-Val 0.823 217.1565 Zerumbone 1.171 147.118 Z-Ligustilide 0.99 191.1081 METABOLITES_END #END