#METABOLOMICS WORKBENCH kenanazam_20160223_201341 STUDY_ID:ST000353 ANALYSIS_ID:AN000576 PROJECT_ID:PR000282 VERSION 1 CREATED_ON February 23, 2016, 9:42 pm #PROJECT PR:PROJECT_TITLE The Development of Metabolomic Markers in Bermudagrass (Cynodon spp.) for Sting PR:PROJECT_TITLE Nematode (Belonolaimus longicaudatus) Response PR:PROJECT_TYPE The majority of golf courses in Florida experience damage from plant-parasitic PR:PROJECT_TYPE nematodes and more than 80% of golf courses in Florida are at risk for PR:PROJECT_TYPE nematode-related damage (Crow, 2005). With limited availability of nematicides PR:PROJECT_TYPE and lack of tolerant cultivars, turf managers need new genetically resistant PR:PROJECT_TYPE cultivars. Use of resistant or tolerant grasses is the most efficient, PR:PROJECT_TYPE environmentally friendly and, in the long run, least costly component of IPM. PR:PROJECT_SUMMARY Current screening of new genotypes for nematode resistance is labor- and PR:PROJECT_SUMMARY time-intensive, with three months required soley for nematode development on PR:PROJECT_SUMMARY test plants. We intend to develop metabolomic markers or a signature pattern PR:PROJECT_SUMMARY associated with nematode resistance or tolerance. Screening plants for these PR:PROJECT_SUMMARY markers or a signature pattern of would greatly speed up the screening process PR:PROJECT_SUMMARY and development of resistant cultivars. PR:INSTITUTE University of Florida PR:DEPARTMENT Agronomy PR:LABORATORY Turfgrass Breeding PR:LAST_NAME Kenworthy PR:FIRST_NAME Kevin PR:ADDRESS 2005 SW 23rd Street, Gainesville FL 32611 PR:EMAIL nbenda@ufl.edu PR:PHONE 352-792-4561 #STUDY ST:STUDY_TITLE The Development of Metabolomic Markers in African Bermudagrass (C. ST:STUDY_TITLE transvaalensis) for Sting Nematode (Belonolaimus longicaudatus) Response ST:STUDY_TYPE Disease response in terms of nematode reproduction and root weight ST:STUDY_SUMMARY The objective of the proposed pilot study is to identify metabolites up- and ST:STUDY_SUMMARY down-regulated in African bermudagrass that are tolerant and sensitive to the ST:STUDY_SUMMARY sting nematode and develop metabolomic markers for the highest expressed ST:STUDY_SUMMARY metabolites associated with tolerance. Future work will include additional ST:STUDY_SUMMARY accessions and species of bermudagrass, and testing under field conditions. ST:STUDY_SUMMARY Bermudagrass accessions identified as tolerant or sensitive by Pang et al. ST:STUDY_SUMMARY (2011) will be assessed under controlled greenhouse conditions to identify ST:STUDY_SUMMARY metabolites linked to sting nematode tolerance. Nematode response will be ST:STUDY_SUMMARY quantified through determination of root length and weight and the number of ST:STUDY_SUMMARY nematodes present 136 days after inoculation. Higher root length and weight ST:STUDY_SUMMARY indicate tolerance or resistance. Higher nematode counts indicate greater ST:STUDY_SUMMARY reproduction (i.e. a susceptible plant), while lower counts indicate that the ST:STUDY_SUMMARY accession may have some resistance. Metabolites from root tissue of these ST:STUDY_SUMMARY accessions will be compared to identify those associated with ST:STUDY_SUMMARY tolerance/resistance, and those that are associated with nematode infestation by ST:STUDY_SUMMARY comparing inoculated plants to uninoculated controls. Metabolomic markers will ST:STUDY_SUMMARY then be developed for the metabolites associated with tolerance/resistance. ST:STUDY_SUMMARY These markers will be used to guide future screening of bermudagrass accessions ST:STUDY_SUMMARY for breeding nematode-tolerant or -resistant varieties. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Turfgrass Breeding ST:LAST_NAME Benda ST:FIRST_NAME Nicole ST:ADDRESS 2005 SW 23rd St ST:EMAIL nbenda@ufl.edu ST:PHONE 352-792-4561 ST:NUM_GROUPS 3 ST:TOTAL_SUBJECTS 42 #SUBJECT SU:SUBJECT_TYPE Plant SU:SUBJECT_SPECIES Cynodon transvaalensis SU:GENOTYPE_STRAIN AB03, AB33, and AB39 SU:AGE_OR_AGE_RANGE 4 month old plant clones SU:SUBJECT_COMMENTS (African Bermudagrass,C. transvaalensis) #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS - AB03_I_1 Plant genotype:AB03 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB03_I_2 Plant genotype:AB03 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB03_I_4 Plant genotype:AB03 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB03_I_5 Plant genotype:AB03 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB03_I_7 Plant genotype:AB03 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB03_I_10 Plant genotype:AB03 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB03_I_13 Plant genotype:AB03 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB03_U_3 Plant genotype:AB03 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB03_U_4 Plant genotype:AB03 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB03_U_6 Plant genotype:AB03 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB03_U_7 Plant genotype:AB03 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB03_U_8 Plant genotype:AB03 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB03_U_11 Plant genotype:AB03 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB03_U_14 Plant genotype:AB03 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB33_I_1 Plant genotype:AB33 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB33_I_2 Plant genotype:AB33 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB33_I_3 Plant genotype:AB33 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB33_I_5 Plant genotype:AB33 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB33_I_8 Plant genotype:AB33 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB33_I_10 Plant genotype:AB33 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB33_I_11 Plant genotype:AB33 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB33_U_2 Plant genotype:AB33 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB33_U_4 Plant genotype:AB33 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB33_U_7 Plant genotype:AB33 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB33_U_8 Plant genotype:AB33 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB33_U_9 Plant genotype:AB33 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB33_U_11 Plant genotype:AB33 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB33_U_13 Plant genotype:AB33 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB39_I_1 Plant genotype:AB39 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB39_I_3 Plant genotype:AB39 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB39_I_4 Plant genotype:AB39 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB39_I_8 Plant genotype:AB39 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB39_I_9 Plant genotype:AB39 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB39_I_11 Plant genotype:AB39 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB39_I_12 Plant genotype:AB39 | Nematode inoculation:inoc SUBJECT_SAMPLE_FACTORS - AB39_U_2 Plant genotype:AB39 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB39_U_3 Plant genotype:AB39 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB39_U_5 Plant genotype:AB39 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB39_U_6 Plant genotype:AB39 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB39_U_7 Plant genotype:AB39 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB39_U_9 Plant genotype:AB39 | Nematode inoculation:uninoc SUBJECT_SAMPLE_FACTORS - AB39_U_10 Plant genotype:AB39 | Nematode inoculation:uninoc #COLLECTION CO:COLLECTION_SUMMARY Rinsed roots were cut off the plant, placed into paper envelopes, and CO:COLLECTION_SUMMARY immediately placed into liquid nitrogen. Roots were stored at -80°C until CO:COLLECTION_SUMMARY freeze-drying. Freeze-dried roots were held at room temperature in ziploc bags CO:COLLECTION_SUMMARY with silica gel packets. They were then frozen in liquid nitrogen and ground to CO:COLLECTION_SUMMARY a powder in a tissue homogenizer with ball bearings (Geno/Grinder 2010), and CO:COLLECTION_SUMMARY then stored in 2 ml snap-cap plastic tubes at room temperature. CO:SAMPLE_TYPE plant root tissue CO:COLLECTION_METHOD whole plant destruction CO:COLLECTION_LOCATION greenhouse CO:COLLECTION_FREQUENCY once CO:COLLECTION_DURATION 1-2 minutes to cut off and rinse the roots prior to placement into liquid CO:COLLECTION_DURATION nitrogen CO:COLLECTION_TIME 136 days after inoculation CO:VOLUMEORAMOUNT_COLLECTED 0.2-0.5 grams of root tissue, dry weight CO:STORAGE_CONDITIONS 1)-80C until freeze-drying. 2) Held at room temperature in ziploc bags with CO:STORAGE_CONDITIONS silica packets. 3) Frozen in liquid nitrogen and ground using a Geno/Grinder CO:STORAGE_CONDITIONS 2010. 4) Transferred to 2 mL tubes and held at room temperature. CO:COLLECTION_VIALS Paper coin envelopes CO:STORAGE_VIALS 2 ml snap-cap plastic tubes CO:COLLECTION_TUBE_TEMP liquid nitrogen (-196°C) CO:ADDITIVES none #TREATMENT TR:TREATMENT_SUMMARY Plants clones propagated by stolons were allowed to establish for 30 days in 4 TR:TREATMENT_SUMMARY cm diameter conetainers filled with sand. Fifty sting nematodes (mixed age and TR:TREATMENT_SUMMARY gender) were added to each conetainer and allowed to grow and reproduce for 90 TR:TREATMENT_SUMMARY days. Nematodes were then rinsed off of roots for quantification, and plant TR:TREATMENT_SUMMARY roots were frozen in liquid nitrogen and stored at -80C until they were TR:TREATMENT_SUMMARY freeze-dried.Freeze-dried roots were ground to a powder and then submitted for TR:TREATMENT_SUMMARY global metabolomic analysis. TR:TREATMENT Biotic TR:TREATMENT_COMPOUND Sting nematode, Belonolaimus longicaudatus TR:PLANT_GROWTH_SUPPORT sand in conetainers- 4 cm wide, 30 cm deep TR:PLANT_GROWTH_LOCATION temperature controlled greenhouse TR:PLANT_PLOT_DESIGN complete randomized design TR:PLANT_LIGHT_PERIOD Natural lighting, ca. 11:13 Light:Dark TR:PLANT_HUMIDITY ca.50%RH TR:PLANT_TEMP 25°C TR:PLANT_WATERING_REGIME Twice daily for 5 min TR:PLANT_NUTRITIONAL_REGIME Weekly liquid fertilizer of 24-8-16 (N-P-K) TR:PLANT_ESTAB_DATE 09-24-2015 TR:PLANT_HARVEST_DATE 04-02-2016 TR:PLANT_GROWTH_STAGE non-reproductive TR:PLANT_METAB_QUENCH_METHOD liquid nitrogen, followed by storage at -80°C TR:PLANT_HARVEST_METHOD rinsed roots were cut off the plant and placed into paper envelopes TR:PLANT_STORAGE 1)-80C until freeze-drying. 2) Held at room temperature in ziploc bags with TR:PLANT_STORAGE silica packets. 3) Frozen in liquid nitrogen and ground using a Geno/Grinder TR:PLANT_STORAGE 2010. 4) Transferred to 2 mL tubes and held at room temperature. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY none SP:SAMPLEPREP_PROTOCOL_FILENAME Maize_Tissue_sample_prep.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY See document CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Scientific-Dionex Ultimate 3000 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm, 2um) CH:METHODS_FILENAME Metabolomics_LCMSProtocol.pdf;Appendix A - Internal Standard Prep GLCMS.pdf CH:INTERNAL_STANDARD Appendix A - Internal Standard Prep GLCMS.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol.pdf #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples AB33_I_8 AB33_I_10 AB33_I_3 AB33_I_2 AB33_I_1 AB33_I_11 AB03_U_8 AB03_U_11 AB33_U_4 AB33_U_7 AB33_U_2 AB33_U_8 AB03_U_7 AB03_U_6 AB03_U_14 AB03_I_4 AB33_U_11 AB33_U_9 AB03_U_4 AB03_U_3 AB03_I_1 AB33_U_13 AB39_I_1 AB39_I_3 AB03_I_2 AB03_I_10 AB03_I_13 AB39_I_9 AB39_I_4 AB39_I_8 AB03_I_5 AB39_U_2 AB39_U_10 AB39_U_3 AB03_I_7 AB39_U_5 AB39_U_9 AB39_I_12 AB39_I_11 AB39_U_6 AB39_U_7 Factors Plant genotype:AB33 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:inoc Plant genotype:AB03 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:uninoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:uninoc 2,3-DIHYDROXYBENZOATE 47300.0000 88100.0000 52300.0000 44500.0000 30000.0000 39100.0000 56600.0000 28200.0000 21500.0000 107000.0000 51300.0000 56900.0000 54800.0000 35700.0000 56900.0000 52900.0000 57200.0000 62800.0000 22000.0000 45400.0000 42000.0000 53400.0000 53900.0000 4710.0000 38200.0000 47200.0000 66700.0000 32800.0000 3210.0000 36400.0000 48600.0000 5900.0000 22800.0000 10000.0000 39600.0000 65700.0000 25600.0000 53000.0000 29200.0000 864000.0000 413000.0000 2',4'-DIHYDROXYACETOPHENONE 6230000.0000 10100000.0000 8810000.0000 8090000.0000 9530000.0000 9750000.0000 10700000.0000 4060000.0000 6750000.0000 6980000.0000 7090000.0000 8640000.0000 8470000.0000 7780000.0000 7430000.0000 17200000.0000 11700000.0000 9500000.0000 10700000.0000 10100000.0000 11600000.0000 5860000.0000 5640000.0000 5660000.0000 19500000.0000 19400000.0000 18500000.0000 11500000.0000 3980000.0000 8710000.0000 20300000.0000 8670000.0000 6410000.0000 4640000.0000 16800000.0000 9100000.0000 7570000.0000 11200000.0000 11500000.0000 6410000.0000 9090000.0000 2,5-DIHYDROXYBENZOATE 274000.0000 385000.0000 325000.0000 342000.0000 222000.0000 943000.0000 1060000.0000 371000.0000 521000.0000 3440000.0000 1880000.0000 1320000.0000 6960000.0000 1460000.0000 782000.0000 3310000.0000 1280000.0000 755000.0000 757000.0000 2770000.0000 1670000.0000 396000.0000 442000.0000 676000.0000 1160000.0000 2360000.0000 2120000.0000 644000.0000 343000.0000 936000.0000 1470000.0000 512000.0000 714000.0000 779000.0000 1800000.0000 705000.0000 1020000.0000 672000.0000 539000.0000 1840000.0000 645000.0000 3-(4-HYDROXYPHENYL)LACTATE 835000.0000 1330000.0000 1310000.0000 1370000.0000 1230000.0000 1480000.0000 1840000.0000 646000.0000 1220000.0000 900000.0000 1350000.0000 1510000.0000 1200000.0000 1370000.0000 1230000.0000 2100000.0000 1610000.0000 1490000.0000 1820000.0000 1420000.0000 1290000.0000 982000.0000 1070000.0000 1370000.0000 2330000.0000 2300000.0000 2570000.0000 2400000.0000 959000.0000 1820000.0000 2720000.0000 2070000.0000 1350000.0000 888000.0000 2140000.0000 2000000.0000 1720000.0000 2420000.0000 2320000.0000 1390000.0000 1590000.0000 3,4-DIHYDROXYBENZOATE 119000.0000 149000.0000 239000.0000 203000.0000 186000.0000 179000.0000 130000.0000 11100.0000 128000.0000 4130000.0000 239000.0000 655000.0000 185000.0000 65000.0000 139000.0000 352000.0000 271000.0000 213000.0000 195000.0000 162000.0000 181000.0000 101000.0000 363000.0000 245000.0000 323000.0000 604000.0000 331000.0000 494000.0000 227000.0000 596000.0000 351000.0000 170000.0000 194000.0000 708000.0000 341000.0000 429000.0000 248000.0000 240000.0000 375000.0000 146000.0000 361000.0000 3,4-DIHYDROXYPHENYLACETATE 678000.0000 729000.0000 727000.0000 529000.0000 429000.0000 628000.0000 1440000.0000 496000.0000 355000.0000 1780000.0000 567000.0000 1030000.0000 2220000.0000 897000.0000 508000.0000 2710000.0000 654000.0000 608000.0000 1230000.0000 2060000.0000 931000.0000 456000.0000 469000.0000 488000.0000 1230000.0000 2290000.0000 1970000.0000 907000.0000 352000.0000 548000.0000 1820000.0000 1020000.0000 434000.0000 376000.0000 1570000.0000 1480000.0000 558000.0000 954000.0000 951000.0000 335000.0000 847000.0000 3-HYDROXYPHENYLACETATE 710000.0000 738000.0000 686000.0000 614000.0000 551000.0000 638000.0000 812000.0000 449000.0000 706000.0000 725000.0000 859000.0000 849000.0000 1060000.0000 624000.0000 637000.0000 1390000.0000 936000.0000 891000.0000 851000.0000 690000.0000 980000.0000 740000.0000 705000.0000 819000.0000 1600000.0000 1420000.0000 1530000.0000 1150000.0000 590000.0000 966000.0000 2000000.0000 1140000.0000 713000.0000 748000.0000 1470000.0000 1130000.0000 1020000.0000 1200000.0000 1190000.0000 894000.0000 1040000.0000 3-methyladipic acid 447000.0000 377000.0000 380000.0000 341000.0000 297000.0000 644000.0000 1110000.0000 655000.0000 550000.0000 631000.0000 868000.0000 1250000.0000 1030000.0000 1400000.0000 830000.0000 1310000.0000 781000.0000 780000.0000 905000.0000 789000.0000 891000.0000 852000.0000 1390000.0000 1410000.0000 1450000.0000 977000.0000 1040000.0000 1040000.0000 976000.0000 924000.0000 1520000.0000 701000.0000 1130000.0000 511000.0000 1360000.0000 917000.0000 1390000.0000 1450000.0000 994000.0000 1040000.0000 1080000.0000 3-tert-Butyladipic acid 1030000.0000 1240000.0000 1210000.0000 1320000.0000 935000.0000 3540000.0000 8320000.0000 8280000.0000 2330000.0000 1650000.0000 3620000.0000 4540000.0000 4760000.0000 5620000.0000 4860000.0000 5810000.0000 3540000.0000 4090000.0000 3090000.0000 2230000.0000 5280000.0000 4100000.0000 6460000.0000 11900000.0000 8260000.0000 3960000.0000 4470000.0000 6150000.0000 7980000.0000 3950000.0000 12900000.0000 2600000.0000 6440000.0000 1940000.0000 5980000.0000 3350000.0000 7530000.0000 3850000.0000 2460000.0000 8980000.0000 4180000.0000 5-OXO-L-PROLINE/4-Oxoproline 3860000.0000 12300000.0000 1050000.0000 4960000.0000 647000.0000 4860000.0000 14700000.0000 1370000.0000 1510000.0000 10300000.0000 7410000.0000 5900000.0000 11900000.0000 14500000.0000 5900000.0000 13300000.0000 6650000.0000 5460000.0000 23900000.0000 21200000.0000 7230000.0000 4750000.0000 1280000.0000 5510000.0000 9950000.0000 15000000.0000 14900000.0000 9230000.0000 3700000.0000 7930000.0000 11700000.0000 5740000.0000 2460000.0000 1520000.0000 7970000.0000 8120000.0000 5450000.0000 2550000.0000 7830000.0000 1350000.0000 7470000.0000 6-Hydroxycaproic acid 441000.0000 862000.0000 608000.0000 591000.0000 382000.0000 687000.0000 291000.0000 347000.0000 1120000.0000 559000.0000 975000.0000 409000.0000 268000.0000 539000.0000 638000.0000 555000.0000 1110000.0000 929000.0000 967000.0000 633000.0000 1070000.0000 640000.0000 402000.0000 394000.0000 1490000.0000 1420000.0000 1530000.0000 608000.0000 700000.0000 466000.0000 476000.0000 893000.0000 860000.0000 935000.0000 1590000.0000 822000.0000 468000.0000 445000.0000 719000.0000 493000.0000 479000.0000 6-PHOSPHOGLUCONIC ACID 25800000.0000 53700000.0000 31600000.0000 32900000.0000 18800000.0000 30200000.0000 30900000.0000 10400000.0000 22400000.0000 25800000.0000 37800000.0000 24500000.0000 13400000.0000 15000000.0000 16500000.0000 23900000.0000 35800000.0000 29500000.0000 28800000.0000 22800000.0000 42300000.0000 21600000.0000 28000000.0000 20000000.0000 21500000.0000 35900000.0000 39200000.0000 17200000.0000 10800000.0000 17200000.0000 35000000.0000 11800000.0000 12100000.0000 21700000.0000 24500000.0000 19300000.0000 13300000.0000 13700000.0000 12200000.0000 19900000.0000 26900000.0000 ADENINE 737000.0000 632000.0000 424000.0000 308000.0000 217000.0000 707000.0000 754000.0000 136000.0000 80800.0000 1020000.0000 175000.0000 633000.0000 226000.0000 215000.0000 669000.0000 1660000.0000 454000.0000 710000.0000 267000.0000 678000.0000 915000.0000 190000.0000 6410000.0000 4670000.0000 491000.0000 1210000.0000 2150000.0000 4220000.0000 2070000.0000 4390000.0000 2400000.0000 521000.0000 1100000.0000 1950000.0000 1100000.0000 4160000.0000 2310000.0000 740000.0000 406000.0000 2540000.0000 8810000.0000 ADP 342000.0000 51000.0000 432000.0000 276000.0000 93300.0000 1420.0000 1660000.0000 180000.0000 1200000.0000 477000.0000 985000.0000 496000.0000 1140000.0000 103000.0000 219000.0000 2130000.0000 470000.0000 515000.0000 775000.0000 145000.0000 572000.0000 980000.0000 106000.0000 604000.0000 361000.0000 699000.0000 4960000.0000 1750000.0000 412000.0000 449000.0000 2140000.0000 1300000.0000 372000.0000 1800000.0000 1000000.0000 1300000.0000 3000000.0000 91600.0000 518000.0000 1250000.0000 1600000.0000 ALDOPENTOSE 1010000.0000 669000.0000 435000.0000 514000.0000 149000.0000 1900000.0000 1360000.0000 226000.0000 471000.0000 3600000.0000 1780000.0000 2980000.0000 1190000.0000 392000.0000 371000.0000 854000.0000 1290000.0000 1420000.0000 1510000.0000 1670000.0000 1550000.0000 546000.0000 588000.0000 1210000.0000 1310000.0000 1640000.0000 2080000.0000 400000.0000 186000.0000 574000.0000 2080000.0000 1380000.0000 1130000.0000 3320000.0000 1600000.0000 469000.0000 822000.0000 1160000.0000 90300.0000 1310000.0000 2640000.0000 ALPHA-KETOGLUTARIC ACID 2380000.0000 4680000.0000 2980000.0000 2990000.0000 1590000.0000 5110000.0000 1040000.0000 334000.0000 480000.0000 1250000.0000 1260000.0000 1070000.0000 729000.0000 663000.0000 556000.0000 369000.0000 2380000.0000 1770000.0000 580000.0000 1890000.0000 644000.0000 1650000.0000 678000.0000 1150000.0000 211000.0000 399000.0000 367000.0000 713000.0000 519000.0000 991000.0000 750000.0000 1150000.0000 306000.0000 2540000.0000 360000.0000 1220000.0000 540000.0000 425000.0000 1080000.0000 1840000.0000 3270000.0000 Arachidonic Acid (20:4) 59200000.0000 34400000.0000 69900000.0000 61000000.0000 40600000.0000 66100000.0000 30200000.0000 11000000.0000 17900000.0000 49900000.0000 30600000.0000 27800000.0000 20200000.0000 18700000.0000 37100000.0000 60600000.0000 33200000.0000 21800000.0000 68500000.0000 56200000.0000 17800000.0000 8900000.0000 2030000.0000 4660000.0000 45500000.0000 73700000.0000 59100000.0000 3210000.0000 2730000.0000 2240000.0000 45800000.0000 7070000.0000 1270000.0000 22500000.0000 48500000.0000 15500000.0000 3130000.0000 2040000.0000 3910000.0000 16500000.0000 4550000.0000 ASPARAGINE 27400000.0000 17000000.0000 7810000.0000 6440000.0000 24100000.0000 8000000.0000 3920000.0000 2550000.0000 2830000.0000 15100000.0000 45500000.0000 8760000.0000 3820000.0000 2910000.0000 4200000.0000 3550000.0000 5650000.0000 9660000.0000 2370000.0000 2430000.0000 2160000.0000 5180000.0000 12100000.0000 78500000.0000 3440000.0000 5990000.0000 5270000.0000 15300000.0000 11500000.0000 28400000.0000 4150000.0000 11600000.0000 9480000.0000 29300000.0000 3620000.0000 18400000.0000 14800000.0000 29500000.0000 17900000.0000 12600000.0000 19200000.0000 ASPARTATE 29400000.0000 27600000.0000 26500000.0000 30300000.0000 21400000.0000 27500000.0000 20900000.0000 12100000.0000 21900000.0000 18800000.0000 32200000.0000 23300000.0000 18500000.0000 16400000.0000 19100000.0000 30700000.0000 30500000.0000 26200000.0000 22300000.0000 20100000.0000 15600000.0000 26800000.0000 22600000.0000 39400000.0000 27200000.0000 25000000.0000 25700000.0000 39600000.0000 20100000.0000 42200000.0000 26200000.0000 32100000.0000 23800000.0000 25600000.0000 18800000.0000 41600000.0000 28700000.0000 36300000.0000 42500000.0000 30200000.0000 34200000.0000 BENZOATE 32400000.0000 43600000.0000 34500000.0000 38500000.0000 31900000.0000 37300000.0000 47900000.0000 28700000.0000 40900000.0000 39900000.0000 46600000.0000 45100000.0000 34900000.0000 34400000.0000 39500000.0000 76000000.0000 52500000.0000 46000000.0000 43000000.0000 37000000.0000 49100000.0000 46600000.0000 39400000.0000 35800000.0000 76800000.0000 80400000.0000 80500000.0000 59700000.0000 32900000.0000 44500000.0000 82600000.0000 55400000.0000 42700000.0000 39800000.0000 67700000.0000 53600000.0000 52400000.0000 60000000.0000 53900000.0000 42400000.0000 54100000.0000 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 339000000.0000 352000000.0000 358000000.0000 376000000.0000 353000000.0000 315000000.0000 318000000.0000 224000000.0000 259000000.0000 252000000.0000 273000000.0000 285000000.0000 305000000.0000 331000000.0000 348000000.0000 375000000.0000 347000000.0000 322000000.0000 406000000.0000 391000000.0000 228000000.0000 305000000.0000 215000000.0000 214000000.0000 431000000.0000 386000000.0000 331000000.0000 414000000.0000 242000000.0000 331000000.0000 332000000.0000 264000000.0000 212000000.0000 168000000.0000 357000000.0000 285000000.0000 241000000.0000 370000000.0000 412000000.0000 202000000.0000 204000000.0000 C6H12O6-HEXOSE/KETOSE/INOSITOL 52800000.0000 51000000.0000 45800000.0000 40800000.0000 28600000.0000 61200000.0000 33900000.0000 21700000.0000 54000000.0000 26900000.0000 37700000.0000 41400000.0000 25900000.0000 22800000.0000 30100000.0000 40700000.0000 38100000.0000 38900000.0000 33400000.0000 29700000.0000 53700000.0000 31500000.0000 25700000.0000 30100000.0000 34200000.0000 33700000.0000 48900000.0000 38200000.0000 26200000.0000 21600000.0000 47700000.0000 26300000.0000 27500000.0000 56000000.0000 43400000.0000 42300000.0000 35700000.0000 21000000.0000 14200000.0000 38100000.0000 64300000.0000 CITRATE 926000000.0000 1200000000.0000 1340000000.0000 1400000000.0000 1060000000.0000 1340000000.0000 1040000000.0000 299000000.0000 863000000.0000 1010000000.0000 1130000000.0000 1160000000.0000 650000000.0000 728000000.0000 870000000.0000 1420000000.0000 1310000000.0000 1370000000.0000 1540000000.0000 1120000000.0000 1770000000.0000 896000000.0000 1690000000.0000 1240000000.0000 1260000000.0000 1240000000.0000 1220000000.0000 1750000000.0000 651000000.0000 1260000000.0000 1240000000.0000 1760000000.0000 727000000.0000 832000000.0000 1400000000.0000 1630000000.0000 1010000000.0000 1490000000.0000 1640000000.0000 1280000000.0000 1410000000.0000 CITRIC ACID-13C6 8520000.0000 10900000.0000 11200000.0000 10800000.0000 10100000.0000 11100000.0000 11400000.0000 7820000.0000 7250000.0000 10600000.0000 10000000.0000 11200000.0000 11800000.0000 11600000.0000 9500000.0000 10400000.0000 10700000.0000 10800000.0000 10500000.0000 10400000.0000 8400000.0000 10400000.0000 8530000.0000 11200000.0000 10900000.0000 10500000.0000 10500000.0000 10400000.0000 9840000.0000 11600000.0000 10900000.0000 10200000.0000 9010000.0000 7560000.0000 10600000.0000 10600000.0000 11500000.0000 10400000.0000 10600000.0000 11400000.0000 10900000.0000 D-(+)-RAFFINOSE 461000.0000 1410000.0000 1240000.0000 1030000.0000 881000.0000 1270000.0000 28300000.0000 13700000.0000 1200000.0000 1650000.0000 1130000.0000 1230000.0000 1490000.0000 1580000.0000 12700000.0000 1150000.0000 604000.0000 1090000.0000 1910000.0000 13600000.0000 32600000.0000 802000.0000 844000.0000 1630000.0000 1600000.0000 2780000.0000 178000.0000 1840000.0000 773000.0000 1240000.0000 995000.0000 714000.0000 782000.0000 491000.0000 1820000.0000 1030000.0000 818000.0000 1400000.0000 1280000.0000 579000.0000 1140000.0000 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 7010000.0000 7830000.0000 7490000.0000 7390000.0000 4650000.0000 11700000.0000 17800000.0000 6960000.0000 7600000.0000 4860000.0000 6720000.0000 6770000.0000 14100000.0000 10300000.0000 15100000.0000 21900000.0000 6780000.0000 6280000.0000 17100000.0000 13600000.0000 8490000.0000 6000000.0000 21700000.0000 15100000.0000 13100000.0000 16100000.0000 25700000.0000 13200000.0000 13200000.0000 9430000.0000 20600000.0000 19800000.0000 25400000.0000 36900000.0000 17200000.0000 51400000.0000 28100000.0000 14000000.0000 9420000.0000 39200000.0000 51400000.0000 Dinoterb (herbicide) 878000.0000 1190000.0000 1280000.0000 1240000.0000 1030000.0000 1310000.0000 1300000.0000 857000.0000 808000.0000 1160000.0000 1150000.0000 1280000.0000 1220000.0000 1280000.0000 1070000.0000 1340000.0000 1280000.0000 1230000.0000 1270000.0000 1260000.0000 1010000.0000 1170000.0000 1040000.0000 1290000.0000 1280000.0000 1210000.0000 1300000.0000 1240000.0000 1020000.0000 1270000.0000 1280000.0000 1270000.0000 953000.0000 806000.0000 1220000.0000 1290000.0000 1250000.0000 1250000.0000 1250000.0000 1290000.0000 1290000.0000 DISACCHARIDE (6C/6C) 106000000.0000 90900000.0000 81400000.0000 85700000.0000 84200000.0000 82500000.0000 110000000.0000 78200000.0000 114000000.0000 84100000.0000 98900000.0000 60300000.0000 92400000.0000 92800000.0000 112000000.0000 121000000.0000 87900000.0000 71800000.0000 119000000.0000 102000000.0000 158000000.0000 82000000.0000 75500000.0000 68100000.0000 112000000.0000 133000000.0000 112000000.0000 101000000.0000 79100000.0000 60300000.0000 119000000.0000 78100000.0000 87000000.0000 102000000.0000 129000000.0000 95700000.0000 85600000.0000 101000000.0000 82000000.0000 72500000.0000 59400000.0000 D-SACCHARIC ACID 3580000.0000 4070000.0000 5650000.0000 4580000.0000 2930000.0000 7140000.0000 3000000.0000 1080000.0000 5330000.0000 5250000.0000 3430000.0000 4340000.0000 2310000.0000 2600000.0000 3160000.0000 5230000.0000 4150000.0000 4030000.0000 4390000.0000 3280000.0000 119000000.0000 2550000.0000 3140000.0000 3860000.0000 4020000.0000 4220000.0000 5730000.0000 5620000.0000 2920000.0000 4520000.0000 5130000.0000 4470000.0000 3290000.0000 8840000.0000 5510000.0000 6360000.0000 5530000.0000 3610000.0000 3680000.0000 6460000.0000 9530000.0000 FERULATE 418000.0000 1320000.0000 785000.0000 813000.0000 774000.0000 648000.0000 495000.0000 164000.0000 575000.0000 652000.0000 651000.0000 550000.0000 413000.0000 338000.0000 390000.0000 545000.0000 944000.0000 814000.0000 602000.0000 493000.0000 391000.0000 423000.0000 71700.0000 90600.0000 411000.0000 595000.0000 604000.0000 138000.0000 66200.0000 82700.0000 529000.0000 94200.0000 98700.0000 78900.0000 450000.0000 178000.0000 119000.0000 113000.0000 75400.0000 113000.0000 170000.0000 Fumaric Acid 1380000.0000 4360000.0000 1390000.0000 890000.0000 317000.0000 1910000.0000 1610000.0000 279000.0000 1430000.0000 543000.0000 628000.0000 1110000.0000 1100000.0000 908000.0000 933000.0000 1590000.0000 1510000.0000 1110000.0000 1270000.0000 506000.0000 959000.0000 236000.0000 327000.0000 2140000.0000 1750000.0000 1400000.0000 1560000.0000 314000.0000 304000.0000 1140000.0000 1730000.0000 1050000.0000 342000.0000 1450000.0000 1520000.0000 1810000.0000 1290000.0000 89400.0000 121000.0000 1600000.0000 1800000.0000 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 22300000.0000 33600000.0000 34500000.0000 42300000.0000 15300000.0000 38800000.0000 18200000.0000 8590000.0000 21200000.0000 19100000.0000 44100000.0000 19100000.0000 15500000.0000 14600000.0000 18000000.0000 26200000.0000 37600000.0000 23300000.0000 20600000.0000 17000000.0000 21800000.0000 27000000.0000 15600000.0000 18100000.0000 18900000.0000 21500000.0000 30000000.0000 24400000.0000 13600000.0000 15800000.0000 36900000.0000 23600000.0000 25200000.0000 51200000.0000 25700000.0000 36200000.0000 27300000.0000 24900000.0000 16300000.0000 26500000.0000 46300000.0000 GLUCOSE/FRUCTOSE [M+Cl]- 37000000.0000 51900000.0000 94000000.0000 73000000.0000 26500000.0000 99200000.0000 24600000.0000 12700000.0000 68900000.0000 45500000.0000 48000000.0000 72200000.0000 20400000.0000 20600000.0000 26800000.0000 61300000.0000 60600000.0000 65600000.0000 28800000.0000 26700000.0000 46200000.0000 34900000.0000 34500000.0000 73600000.0000 18800000.0000 26500000.0000 90200000.0000 80900000.0000 51800000.0000 35100000.0000 118000000.0000 40800000.0000 32700000.0000 114000000.0000 34800000.0000 99600000.0000 59700000.0000 45300000.0000 17000000.0000 58700000.0000 152000000.0000 GLUCOSE/FRUCTOSE [M+Cl]- isotope 11600000.0000 16700000.0000 30400000.0000 23300000.0000 8490000.0000 30800000.0000 7640000.0000 3950000.0000 21700000.0000 14800000.0000 15800000.0000 23100000.0000 6350000.0000 6510000.0000 8770000.0000 19500000.0000 19500000.0000 20700000.0000 9010000.0000 8500000.0000 14800000.0000 11300000.0000 11200000.0000 22700000.0000 5710000.0000 8430000.0000 28900000.0000 25300000.0000 16900000.0000 10700000.0000 37300000.0000 12800000.0000 10700000.0000 35900000.0000 10900000.0000 31100000.0000 18600000.0000 14300000.0000 5610000.0000 18400000.0000 47500000.0000 Glyceraldehyde 1420000.0000 2190000.0000 13300000.0000 3270000.0000 1040000.0000 18400000.0000 2990000.0000 1320000.0000 8820000.0000 8010000.0000 3850000.0000 11600000.0000 3460000.0000 3580000.0000 3040000.0000 11300000.0000 10200000.0000 10900000.0000 4400000.0000 4490000.0000 8870000.0000 1680000.0000 2290000.0000 10100000.0000 2420000.0000 9900000.0000 15900000.0000 13900000.0000 5510000.0000 9450000.0000 14000000.0000 4680000.0000 3070000.0000 10300000.0000 9570000.0000 13300000.0000 8680000.0000 2460000.0000 4580000.0000 9990000.0000 17400000.0000 GLYCERALDEHYDE/LACTATE 9970000.0000 18600000.0000 5100000.0000 14000000.0000 8640000.0000 9370000.0000 23500000.0000 5450000.0000 2970000.0000 2350000.0000 12200000.0000 4240000.0000 21000000.0000 33700000.0000 12000000.0000 3210000.0000 4350000.0000 4200000.0000 47800000.0000 25700000.0000 4990000.0000 8340000.0000 9050000.0000 3380000.0000 10600000.0000 5520000.0000 8890000.0000 4170000.0000 2960000.0000 3250000.0000 5910000.0000 3880000.0000 2550000.0000 3160000.0000 4630000.0000 5030000.0000 3650000.0000 12100000.0000 6400000.0000 4440000.0000 4930000.0000 GLYCERIC ACID 2020000.0000 2890000.0000 3240000.0000 1110000.0000 2550000.0000 3770000.0000 1280000.0000 355000.0000 458000.0000 362000.0000 3030000.0000 3450000.0000 3150000.0000 3130000.0000 846000.0000 3940000.0000 3330000.0000 3260000.0000 1480000.0000 3150000.0000 2280000.0000 2750000.0000 2510000.0000 3430000.0000 3200000.0000 3010000.0000 3620000.0000 3550000.0000 2460000.0000 3330000.0000 3980000.0000 3340000.0000 2340000.0000 2140000.0000 1210000.0000 3660000.0000 3550000.0000 535000.0000 2940000.0000 3560000.0000 4390000.0000 GLYCOLATE 3780000.0000 5720000.0000 6150000.0000 5240000.0000 4510000.0000 6610000.0000 6510000.0000 4050000.0000 4200000.0000 5630000.0000 5360000.0000 6620000.0000 6560000.0000 6300000.0000 4850000.0000 6540000.0000 6180000.0000 6530000.0000 5410000.0000 6200000.0000 4820000.0000 5590000.0000 5550000.0000 6750000.0000 5910000.0000 6190000.0000 6510000.0000 6590000.0000 5550000.0000 6800000.0000 6740000.0000 6850000.0000 5230000.0000 4540000.0000 6130000.0000 7100000.0000 6970000.0000 6310000.0000 6380000.0000 7160000.0000 7250000.0000 Guanosine 1960000.0000 2870000.0000 2710000.0000 1980000.0000 1840000.0000 4070000.0000 1580000.0000 624000.0000 1570000.0000 1200000.0000 1540000.0000 1710000.0000 1270000.0000 1110000.0000 1320000.0000 2030000.0000 2160000.0000 2330000.0000 1610000.0000 1430000.0000 927000.0000 1190000.0000 2270000.0000 2340000.0000 1540000.0000 1810000.0000 2040000.0000 2780000.0000 1240000.0000 2190000.0000 2280000.0000 1560000.0000 1290000.0000 1710000.0000 1900000.0000 3050000.0000 2050000.0000 1530000.0000 1680000.0000 2770000.0000 3970000.0000 HEXOSE ALCOHOL 939000.0000 3130000.0000 1260000.0000 4130000.0000 3820000.0000 22300000.0000 575000.0000 1130000.0000 3220000.0000 3920000.0000 2040000.0000 10000000.0000 1370000.0000 540000.0000 2520000.0000 1280000.0000 3060000.0000 5720000.0000 1530000.0000 526000.0000 560000.0000 1780000.0000 4450000.0000 4700000.0000 226000.0000 2870000.0000 4210000.0000 13100000.0000 3470000.0000 20100000.0000 3820000.0000 24500000.0000 2830000.0000 4070000.0000 332000.0000 18900000.0000 6850000.0000 5190000.0000 27000000.0000 24300000.0000 27200000.0000 HOMOVANILLATE 192000.0000 251000.0000 251000.0000 253000.0000 199000.0000 299000.0000 439000.0000 199000.0000 294000.0000 289000.0000 353000.0000 423000.0000 426000.0000 399000.0000 332000.0000 796000.0000 401000.0000 415000.0000 432000.0000 373000.0000 415000.0000 320000.0000 371000.0000 364000.0000 822000.0000 833000.0000 785000.0000 599000.0000 313000.0000 482000.0000 803000.0000 468000.0000 375000.0000 271000.0000 793000.0000 626000.0000 470000.0000 596000.0000 540000.0000 373000.0000 492000.0000 Inosine 4920000.0000 5480000.0000 5140000.0000 4010000.0000 4810000.0000 5170000.0000 17800000.0000 9180000.0000 6150000.0000 5440000.0000 3770000.0000 5050000.0000 14500000.0000 12100000.0000 14100000.0000 24400000.0000 3950000.0000 4210000.0000 21700000.0000 17600000.0000 10700000.0000 3590000.0000 12000000.0000 5530000.0000 19500000.0000 18600000.0000 17800000.0000 3620000.0000 4700000.0000 6650000.0000 22200000.0000 8230000.0000 5450000.0000 6610000.0000 26800000.0000 10900000.0000 6530000.0000 6320000.0000 6000000.0000 10100000.0000 7660000.0000 L-2-PHOSPHOGLYCERIC ACID 1410000.0000 2160000.0000 2190000.0000 3030000.0000 2290000.0000 1760000.0000 1370000.0000 633000.0000 2380000.0000 1910000.0000 3110000.0000 1970000.0000 580000.0000 634000.0000 1780000.0000 2320000.0000 1450000.0000 1860000.0000 523000.0000 914000.0000 1230000.0000 1940000.0000 847000.0000 862000.0000 755000.0000 658000.0000 1450000.0000 2300000.0000 734000.0000 1290000.0000 1960000.0000 1440000.0000 1030000.0000 2110000.0000 1230000.0000 1900000.0000 1370000.0000 676000.0000 577000.0000 1560000.0000 2860000.0000 L-CYSTEIC ACID 36600.0000 18900.0000 20000.0000 12500.0000 21300.0000 15300.0000 12600.0000 22400.0000 46500.0000 22100.0000 432000.0000 95800.0000 95000.0000 49700.0000 59500.0000 243000.0000 32600.0000 33300.0000 31500.0000 47200.0000 12600.0000 114000.0000 94500.0000 66600.0000 280000.0000 220000.0000 164000.0000 151000.0000 42300.0000 127000.0000 173000.0000 1970000.0000 64600.0000 24200.0000 189000.0000 87600.0000 132000.0000 281000.0000 34300.0000 107000.0000 131000.0000 Linoleic Acid (18:2) 44500000.0000 38000000.0000 65200000.0000 63800000.0000 42600000.0000 63200000.0000 58000000.0000 19700000.0000 25800000.0000 35600000.0000 30200000.0000 31900000.0000 45300000.0000 51100000.0000 51300000.0000 58900000.0000 34300000.0000 32800000.0000 97100000.0000 81000000.0000 35100000.0000 16600000.0000 8080000.0000 15600000.0000 44400000.0000 66800000.0000 62900000.0000 25900000.0000 10900000.0000 31200000.0000 54100000.0000 24700000.0000 10900000.0000 20400000.0000 54800000.0000 31300000.0000 16300000.0000 24100000.0000 35500000.0000 19100000.0000 23200000.0000 MALATE 674000000.0000 1270000000.0000 855000000.0000 886000000.0000 578000000.0000 808000000.0000 745000000.0000 352000000.0000 570000000.0000 639000000.0000 873000000.0000 685000000.0000 496000000.0000 570000000.0000 547000000.0000 753000000.0000 901000000.0000 776000000.0000 861000000.0000 762000000.0000 1060000000.0000 620000000.0000 695000000.0000 563000000.0000 713000000.0000 925000000.0000 1010000000.0000 571000000.0000 377000000.0000 579000000.0000 917000000.0000 464000000.0000 393000000.0000 492000000.0000 720000000.0000 630000000.0000 468000000.0000 495000000.0000 484000000.0000 584000000.0000 699000000.0000 MALONATE 1580000.0000 4400000.0000 2760000.0000 1790000.0000 1910000.0000 3520000.0000 1880000.0000 833000.0000 994000.0000 1190000.0000 1950000.0000 3240000.0000 2300000.0000 2880000.0000 1210000.0000 4940000.0000 2520000.0000 3200000.0000 1890000.0000 2980000.0000 4710000.0000 2650000.0000 1220000.0000 2660000.0000 4380000.0000 4890000.0000 4700000.0000 2140000.0000 711000.0000 1690000.0000 5760000.0000 3800000.0000 2480000.0000 1440000.0000 4360000.0000 4230000.0000 3470000.0000 1280000.0000 1660000.0000 1640000.0000 3650000.0000 Mono-(2-Ethylhexyl) Phthalate 2030000.0000 2460000.0000 2460000.0000 2490000.0000 2050000.0000 2620000.0000 2860000.0000 2790000.0000 1610000.0000 2220000.0000 2750000.0000 2740000.0000 2640000.0000 2780000.0000 2240000.0000 3010000.0000 2570000.0000 2600000.0000 2700000.0000 2680000.0000 2230000.0000 2320000.0000 2230000.0000 2810000.0000 2820000.0000 3130000.0000 3130000.0000 3010000.0000 2230000.0000 3070000.0000 3200000.0000 3210000.0000 2090000.0000 2000000.0000 2780000.0000 3550000.0000 2910000.0000 4930000.0000 4130000.0000 3070000.0000 3290000.0000 Mono-(2-Ethylhexyl) Phthalate Dimer 3120000.0000 1740000.0000 7300000.0000 8790000.0000 6010000.0000 2460000.0000 2930000.0000 1480000.0000 6250000.0000 1310000.0000 3580000.0000 10900.0000 1680000.0000 1230000.0000 557000.0000 2860000.0000 3230000.0000 3530000.0000 3620000.0000 3690000.0000 2910000.0000 3900000.0000 1340000.0000 1610000.0000 3550000.0000 7280000.0000 14900000.0000 3160000.0000 1840000.0000 1590000.0000 3110000.0000 2160000.0000 3050000.0000 5600000.0000 3720000.0000 2460000.0000 2350000.0000 3470000.0000 2410000.0000 1560000.0000 3200000.0000 Monobutyl phthalate 2250000.0000 1810000.0000 2080000.0000 3340000.0000 982000.0000 2050000.0000 729000.0000 607000.0000 672000.0000 1660000.0000 2440000.0000 1730000.0000 639000.0000 1380000.0000 665000.0000 1430000.0000 2070000.0000 1250000.0000 658000.0000 982000.0000 821000.0000 1750000.0000 1160000.0000 1520000.0000 1160000.0000 1320000.0000 1160000.0000 1520000.0000 1340000.0000 1910000.0000 1600000.0000 3740000.0000 3770000.0000 2850000.0000 983000.0000 5140000.0000 1950000.0000 6260000.0000 3520000.0000 4170000.0000 3870000.0000 N-METHYL-D-ASPARTIC ACID 25500000.0000 24700000.0000 26200000.0000 35800000.0000 25400000.0000 35100000.0000 16900000.0000 9990000.0000 18500000.0000 17700000.0000 20500000.0000 17800000.0000 18400000.0000 12500000.0000 16400000.0000 16300000.0000 24400000.0000 21900000.0000 13800000.0000 14300000.0000 10300000.0000 20000000.0000 14400000.0000 12000000.0000 14600000.0000 15700000.0000 16100000.0000 20100000.0000 11800000.0000 16500000.0000 18500000.0000 17900000.0000 15100000.0000 18100000.0000 14900000.0000 24000000.0000 18100000.0000 17400000.0000 19800000.0000 21700000.0000 26900000.0000 QUINATE 1310000.0000 2150000.0000 1630000.0000 890000.0000 508000.0000 1280000.0000 1060000.0000 593000.0000 2330000.0000 1300000.0000 964000.0000 1100000.0000 329000.0000 562000.0000 386000.0000 1230000.0000 1450000.0000 494000.0000 869000.0000 978000.0000 16500000.0000 928000.0000 18100000.0000 24700000.0000 401000.0000 570000.0000 880000.0000 1890000.0000 13700000.0000 1090000.0000 1910000.0000 914000.0000 7620000.0000 15100000.0000 721000.0000 1510000.0000 10500000.0000 289000.0000 228000.0000 1270000.0000 1440000.0000 Salicylic Acid-D4 1250000.0000 1670000.0000 1680000.0000 1670000.0000 1450000.0000 1720000.0000 1710000.0000 1230000.0000 1050000.0000 1270000.0000 1500000.0000 1700000.0000 1740000.0000 1770000.0000 1470000.0000 1630000.0000 1690000.0000 1700000.0000 1690000.0000 1670000.0000 1220000.0000 1630000.0000 1360000.0000 1720000.0000 1640000.0000 1600000.0000 1710000.0000 1570000.0000 1400000.0000 1700000.0000 1670000.0000 1610000.0000 1320000.0000 1010000.0000 1530000.0000 1590000.0000 1680000.0000 1560000.0000 1630000.0000 1660000.0000 1580000.0000 STACHYOSE 816.0000 1550.0000 1520.0000 1380.0000 1760.0000 3090.0000 997.0000 1380.0000 52200.0000 1490.0000 5290.0000 1280.0000 1510.0000 20700.0000 1440.0000 1400.0000 4390000.0000 1330.0000 1510.0000 1480.0000 29800.0000 1780.0000 1090.0000 943.0000 810.0000 759.0000 7150.0000 SUCCINATE 18000000.0000 37100000.0000 23100000.0000 19200000.0000 13800000.0000 32000000.0000 26100000.0000 9410000.0000 23200000.0000 15700000.0000 21600000.0000 17400000.0000 15400000.0000 15600000.0000 16700000.0000 34000000.0000 24900000.0000 20900000.0000 27000000.0000 20200000.0000 30600000.0000 12400000.0000 21600000.0000 22300000.0000 28500000.0000 30000000.0000 36500000.0000 24900000.0000 12200000.0000 18200000.0000 36200000.0000 22200000.0000 16000000.0000 21600000.0000 30300000.0000 33700000.0000 21500000.0000 17700000.0000 16700000.0000 27100000.0000 34200000.0000 Succinic-2,2,3,3-D4 Acid 971000.0000 1460000.0000 1430000.0000 1460000.0000 1120000.0000 1390000.0000 1410000.0000 740000.0000 281000.0000 1190000.0000 1220000.0000 1440000.0000 1290000.0000 1370000.0000 1110000.0000 1460000.0000 1470000.0000 1420000.0000 1420000.0000 1420000.0000 1080000.0000 1160000.0000 1070000.0000 1390000.0000 1330000.0000 1330000.0000 1470000.0000 1280000.0000 997000.0000 1470000.0000 1470000.0000 1310000.0000 960000.0000 588000.0000 1290000.0000 1400000.0000 1380000.0000 1290000.0000 1330000.0000 1400000.0000 1450000.0000 TARTARIC ACID 2040000.0000 1950000.0000 2120000.0000 2090000.0000 1510000.0000 2500000.0000 1740000.0000 746000.0000 2410000.0000 1730000.0000 2090000.0000 2380000.0000 1500000.0000 1690000.0000 1470000.0000 2920000.0000 2530000.0000 2430000.0000 1790000.0000 1480000.0000 2210000.0000 1880000.0000 2000000.0000 1670000.0000 2600000.0000 2670000.0000 2780000.0000 2110000.0000 1410000.0000 1770000.0000 3280000.0000 2380000.0000 1920000.0000 2160000.0000 2890000.0000 2750000.0000 2340000.0000 1670000.0000 1550000.0000 2400000.0000 2940000.0000 THEOPHYLLINE 112000.0000 22800.0000 243000.0000 180000.0000 172000.0000 334000.0000 236000.0000 77100.0000 14800.0000 351000.0000 90500.0000 217000.0000 167000.0000 185000.0000 245000.0000 352000.0000 242000.0000 577000.0000 115000.0000 473000.0000 55000.0000 73300.0000 1060000.0000 774000.0000 276000.0000 352000.0000 404000.0000 1190000.0000 637000.0000 1190000.0000 424000.0000 199000.0000 184000.0000 354000.0000 165000.0000 945000.0000 307000.0000 216000.0000 225000.0000 334000.0000 1820000.0000 URIDINE 4780000.0000 10800000.0000 7830000.0000 5410000.0000 3900000.0000 21600000.0000 4340000.0000 1550000.0000 4450000.0000 3710000.0000 5420000.0000 4680000.0000 3270000.0000 2850000.0000 3680000.0000 9160000.0000 6730000.0000 6580000.0000 4990000.0000 4220000.0000 3970000.0000 3100000.0000 4570000.0000 5660000.0000 4550000.0000 6770000.0000 10600000.0000 9980000.0000 1800000.0000 6400000.0000 10900000.0000 4440000.0000 4010000.0000 5060000.0000 6700000.0000 11700000.0000 5930000.0000 3930000.0000 3850000.0000 6180000.0000 14700000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID 2,3-DIHYDROXYBENZOATE 7.56 153.0188 19 2',4'-DIHYDROXYACETOPHENONE 8.99 151.0397 6990 2,5-DIHYDROXYBENZOATE 7.25 153.0189 3469 3-(4-HYDROXYPHENYL)LACTATE 6.89 181.0502 9378 3,4-DIHYDROXYBENZOATE 6.90 153.0189 72 3,4-DIHYDROXYPHENYLACETATE 7.02 167.0341 547 3-HYDROXYPHENYLACETATE 7.47 151.0397 12122 3-methyladipic acid 7.88 159.0659 12292 3-tert-Butyladipic acid 9.89 201.1126 98967 5-OXO-L-PROLINE/4-Oxoproline 1.79 128.0349 6-Hydroxycaproic acid 7.78 131.0710 14490 6-PHOSPHOGLUCONIC ACID 0.91 275.0206 91493 ADENINE 1.38 134.0469 190 ADP 0.81 426.0202 6022 ALDOPENTOSE 0.80 149.0450 ALPHA-KETOGLUTARIC ACID 1.25 145.0139 51 Arachidonic Acid (20:4) 16.04 303.2320 444899 ASPARAGINE 0.70 131.0459 6267 ASPARTATE 0.71 132.0298 83887 BENZOATE 8.57 121.0292 243 C12H22O11-DISACCHARIDE-(6C/6C; GLC-GLC/GLC-FRC/GAL-GLC) 0.80 341.1086 C6H12O6-HEXOSE/KETOSE/INOSITOL 0.80 179.0554 CITRATE 1.90 191.0189 311 CITRIC ACID-13C6 1.90 197.0392 16217547 D-(+)-RAFFINOSE 0.80 503.1595 439242 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.76 193.0346 Dinoterb (herbicide) 14.36 239.0678 DISACCHARIDE (6C/6C) 0.79 377.0844 D-SACCHARIC ACID 0.75 209.0296 33037 FERULATE 8.41 193.0498 445858 Fumaric Acid 1.96 115.0033 444972 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.74 195.0504 GLUCOSE/FRUCTOSE [M+Cl]- 0.74 215.0320 GLUCOSE/FRUCTOSE [M+Cl]- isotope 0.74 217.0292 Glyceraldehyde 0.77 89.0236 751 GLYCERALDEHYDE/LACTATE 1.25 89.0237 GLYCERIC ACID 0.81 105.0187 439194 GLYCOLATE 0.94 75.0079 757 Guanosine 6.22 282.0839 6802 HEXOSE ALCOHOL 0.74 181.0711 HOMOVANILLATE 7.91 181.0499 1738 Inosine 0.80 267.0710 6021 L-2-PHOSPHOGLYCERIC ACID 0.73 184.9850 439278 L-CYSTEIC ACID 0.72 167.9967 72886 Linoleic Acid (18:2) 16.30 279.2320 5280450 MALATE 0.91 133.0139 92824 MALONATE 1.19 103.0031 867 Mono-(2-Ethylhexyl) Phthalate 13.58 277.1440 20393 Mono-(2-Ethylhexyl) Phthalate Dimer 13.68 540.3305 20393 Monobutyl phthalate 11.45 221.0812 8575 N-METHYL-D-ASPARTIC ACID 0.75 146.0455 22880 QUINATE 0.79 191.0555 6508 Salicylic Acid-D4 9.98 141.0493 46782907 STACHYOSE 1.14 665.2120 439531 SUCCINATE 2.26 117.0190 1110 Succinic-2,2,3,3-D4 Acid 2.22 121.0441 TARTARIC ACID 0.81 149.0085 444305 THEOPHYLLINE 6.97 179.0557 2153 URIDINE 2.79 243.0614 6029 METABOLITES_END #END