#METABOLOMICS WORKBENCH kenanazam_20160223_201341 STUDY_ID:ST000353 ANALYSIS_ID:AN000575 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 POSITIVE MS:MS_COMMENTS HESI #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples AB33_I_11 AB33_I_1 AB33_I_10 AB33_I_3 AB33_I_5 AB33_I_2 AB03_U_14 AB33_I_8 AB03_U_6 AB03_U_11 AB03_U_4 AB03_U_7 AB03_U_3 AB03_I_2 AB03_U_8 AB03_I_1 AB33_U_8 AB33_U_2 AB03_I_13 AB03_I_5 AB03_I_7 AB33_U_7 AB33_U_13 AB39_I_3 AB03_I_10 AB39_I_4 AB33_U_9 AB33_U_4 AB03_I_4 AB39_I_1 AB39_I_8 AB33_U_11 AB39_U_9 AB39_U_10 AB39_I_12 AB39_I_11 AB39_U_2 AB39_U_6 AB39_U_3 AB39_U_5 AB39_U_7 AB39_I_9 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:AB33 | Nematode inoculation:inoc Plant genotype:AB03 | 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:uninoc Plant genotype:AB03 | Nematode inoculation:inoc 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:inoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB33 | Nematode inoculation:uninoc Plant genotype:AB03 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB39 | Nematode inoculation:inoc Plant genotype:AB33 | Nematode inoculation:uninoc 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 Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:uninoc Plant genotype:AB39 | Nematode inoculation:inoc (R)-MALATE 39900000.0000 32500000.0000 69200000.0000 44100000.0000 48900000.0000 44800000.0000 27500000.0000 37500000.0000 28900000.0000 21200000.0000 43500000.0000 26100000.0000 38800000.0000 36700000.0000 38000000.0000 58900000.0000 35000000.0000 53300000.0000 50100000.0000 45400000.0000 37900000.0000 38500000.0000 34700000.0000 33400000.0000 46900000.0000 22500000.0000 40500000.0000 33500000.0000 36200000.0000 39100000.0000 37500000.0000 45600000.0000 22500000.0000 21800000.0000 26200000.0000 28900000.0000 26800000.0000 27800000.0000 29900000.0000 30300000.0000 34300000.0000 49600000.0000 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 13400000.0000 10400000.0000 10500000.0000 10300000.0000 12800000.0000 12100000.0000 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5350000.0000 5380000.0000 3670000.0000 1390000.0000 7240000.0000 3370000.0000 5440000.0000 7750000.0000 4840000.0000 6710000.0000 7200000.0000 12600000.0000 3940000.0000 7430000.0000 7580000.0000 10900000.0000 4420000.0000 14800000.0000 4690000.0000 11700000.0000 11400000.0000 8180000.0000 5330000.0000 11600000.0000 27400000.0000 6950000.0000 6130000.0000 4050000.0000 11300000.0000 19600000.0000 17500000.0000 4260000.0000 2980000.0000 11100000.0000 8310000.0000 49300000.0000 ISOCITRIC ACID_R2 3380000.0000 4850000.0000 3130000.0000 3350000.0000 2420000.0000 3380000.0000 2920000.0000 3090000.0000 1710000.0000 757000.0000 3250000.0000 1640000.0000 3330000.0000 4000000.0000 2240000.0000 2250000.0000 3270000.0000 6280000.0000 1790000.0000 3410000.0000 4000000.0000 5520000.0000 2300000.0000 7060000.0000 2350000.0000 6480000.0000 5240000.0000 5190000.0000 2460000.0000 6570000.0000 13500000.0000 3340000.0000 3020000.0000 2300000.0000 6280000.0000 10900000.0000 9180000.0000 2070000.0000 1850000.0000 5600000.0000 4030000.0000 27100000.0000 Isocytosine 2930000.0000 953000.0000 1150000.0000 2400000.0000 2340000.0000 1690000.0000 650000.0000 3080000.0000 301000.0000 221000.0000 1350000.0000 282000.0000 333000.0000 261000.0000 186000.0000 71100.0000 1250000.0000 876000.0000 596000.0000 873000.0000 586000.0000 636000.0000 537000.0000 1140000.0000 202000.0000 288000.0000 1840000.0000 369000.0000 1560000.0000 750000.0000 244000.0000 930000.0000 200000.0000 375000.0000 4120000.0000 355000.0000 145000.0000 309000.0000 1550000.0000 2450000.0000 2560000.0000 483000.0000 L-(+)-Lactic Acid 1360000.0000 1270000.0000 1170000.0000 1280000.0000 1040000.0000 1020000.0000 1570000.0000 1350000.0000 712000.0000 594000.0000 1660000.0000 826000.0000 1120000.0000 1570000.0000 1370000.0000 1490000.0000 681000.0000 1010000.0000 1450000.0000 1600000.0000 1880000.0000 1150000.0000 756000.0000 513000.0000 1770000.0000 791000.0000 777000.0000 1370000.0000 1710000.0000 949000.0000 727000.0000 918000.0000 587000.0000 656000.0000 1340000.0000 1610000.0000 626000.0000 606000.0000 590000.0000 1320000.0000 556000.0000 1760000.0000 L-CARNITINE 108000000.0000 48800000.0000 45500000.0000 56100000.0000 143000000.0000 62400000.0000 55600000.0000 78200000.0000 40400000.0000 52600000.0000 38700000.0000 43900000.0000 42600000.0000 58900000.0000 59700000.0000 59100000.0000 61300000.0000 52700000.0000 70600000.0000 67700000.0000 85800000.0000 46900000.0000 54800000.0000 55000000.0000 56400000.0000 44500000.0000 52300000.0000 88900000.0000 67400000.0000 46300000.0000 20000000.0000 58600000.0000 67100000.0000 70100000.0000 33900000.0000 44500000.0000 61800000.0000 93400000.0000 90100000.0000 62800000.0000 73900000.0000 27200000.0000 Leucine 106000000.0000 40000000.0000 84700000.0000 66800000.0000 74000000.0000 58400000.0000 30800000.0000 68400000.0000 26600000.0000 14900000.0000 48400000.0000 32700000.0000 42600000.0000 23600000.0000 37500000.0000 23400000.0000 47600000.0000 81100000.0000 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39700000.0000 34300000.0000 29200000.0000 52500000.0000 103000000.0000 42800000.0000 43800000.0000 27000000.0000 46100000.0000 38400000.0000 35900000.0000 47600000.0000 58400000.0000 75400000.0000 81100000.0000 85800000.0000 LL-2,6-DIAMINOHEPTANEDIOATE 5670000.0000 2600000.0000 3200000.0000 2090000.0000 2730000.0000 3520000.0000 1520000.0000 3710000.0000 1330000.0000 1360000.0000 1250000.0000 1830000.0000 1280000.0000 997000.0000 1490000.0000 1220000.0000 3710000.0000 3260000.0000 1450000.0000 1260000.0000 2230000.0000 3580000.0000 3250000.0000 1940000.0000 2010000.0000 3830000.0000 3390000.0000 2460000.0000 1700000.0000 3720000.0000 3540000.0000 3460000.0000 3970000.0000 4470000.0000 3180000.0000 3620000.0000 4650000.0000 4500000.0000 4770000.0000 5750000.0000 5070000.0000 3290000.0000 L-Leucine-D10 4030000.0000 3720000.0000 3930000.0000 3900000.0000 4000000.0000 3980000.0000 3640000.0000 3230000.0000 4120000.0000 3220000.0000 3960000.0000 4020000.0000 3910000.0000 4080000.0000 4010000.0000 3420000.0000 4050000.0000 3840000.0000 4020000.0000 3950000.0000 4010000.0000 3850000.0000 3900000.0000 4090000.0000 3870000.0000 3580000.0000 4020000.0000 3000000.0000 3990000.0000 3510000.0000 4180000.0000 3940000.0000 4140000.0000 3430000.0000 3980000.0000 4020000.0000 3880000.0000 4030000.0000 3090000.0000 3970000.0000 4000000.0000 3950000.0000 L-METHIONINE 4910000.0000 1240000.0000 1730000.0000 2280000.0000 3410000.0000 2160000.0000 941000.0000 2240000.0000 439000.0000 344000.0000 305000.0000 623000.0000 462000.0000 59000.0000 672000.0000 356000.0000 1610000.0000 2950000.0000 157000.0000 921000.0000 465000.0000 3890000.0000 1370000.0000 6160000.0000 913000.0000 1580000.0000 1950000.0000 752000.0000 473000.0000 1290000.0000 3880000.0000 1380000.0000 1110000.0000 223000.0000 585000.0000 565000.0000 510000.0000 1520000.0000 4140000.0000 2000000.0000 4350000.0000 2810000.0000 L-PROLINE 43500000.0000 1570000.0000 35100000.0000 26200000.0000 29100000.0000 22100000.0000 919000.0000 37000000.0000 2570000.0000 22400000.0000 3180000.0000 25700000.0000 3070000.0000 916000.0000 2660000.0000 44500000.0000 26400000.0000 74800000.0000 31700000.0000 31700000.0000 25500000.0000 37000000.0000 24500000.0000 81500000.0000 22500000.0000 56900000.0000 23200000.0000 33500000.0000 23900000.0000 40500000.0000 70500000.0000 24300000.0000 28300000.0000 32600000.0000 36000000.0000 64300000.0000 22400000.0000 38300000.0000 65000000.0000 44700000.0000 41300000.0000 50100000.0000 L-TYROSINE 44000000.0000 20900000.0000 39200000.0000 30800000.0000 36800000.0000 36500000.0000 19200000.0000 35800000.0000 15200000.0000 11600000.0000 24800000.0000 17200000.0000 22100000.0000 17000000.0000 20800000.0000 10800000.0000 24800000.0000 27700000.0000 23400000.0000 24400000.0000 23000000.0000 34300000.0000 18900000.0000 21100000.0000 21600000.0000 14200000.0000 27100000.0000 25500000.0000 22000000.0000 22000000.0000 28500000.0000 30600000.0000 24600000.0000 19200000.0000 20000000.0000 22800000.0000 23900000.0000 25700000.0000 31900000.0000 39500000.0000 39400000.0000 36400000.0000 LysoPC (16:0) 4710000.0000 8430000.0000 3690000.0000 9710000.0000 11400000.0000 12900000.0000 2870000.0000 6100000.0000 2360000.0000 2520000.0000 4610000.0000 2500000.0000 7030000.0000 4130000.0000 3770000.0000 3930000.0000 165000.0000 4530000.0000 19500000.0000 4880000.0000 5110000.0000 1650000.0000 4950000.0000 2160000.0000 9260000.0000 2470000.0000 5980000.0000 11200000.0000 5800000.0000 1560000.0000 2160000.0000 4260000.0000 3210000.0000 4110000.0000 3810000.0000 3230000.0000 2650000.0000 1940000.0000 8710000.0000 4360000.0000 4500000.0000 4210000.0000 LysoPE (18:1) 1640000.0000 625000.0000 1180000.0000 719000.0000 841000.0000 825000.0000 585000.0000 805000.0000 251000.0000 840000.0000 1520000.0000 810000.0000 1570000.0000 982000.0000 913000.0000 879000.0000 134000.0000 441000.0000 2570000.0000 793000.0000 1330000.0000 359000.0000 414000.0000 228000.0000 1530000.0000 183000.0000 499000.0000 594000.0000 540000.0000 220000.0000 397000.0000 333000.0000 305000.0000 362000.0000 247000.0000 700000.0000 602000.0000 391000.0000 742000.0000 1260000.0000 266000.0000 410000.0000 METHYL BETA-D-GALACTOSIDE 3300000.0000 1250000.0000 630000.0000 393000.0000 452000.0000 482000.0000 964000.0000 3490000.0000 822000.0000 486000.0000 1610000.0000 317000.0000 1690000.0000 1090000.0000 940000.0000 364000.0000 1370000.0000 1150000.0000 1270000.0000 1100000.0000 1230000.0000 664000.0000 1370000.0000 672000.0000 1070000.0000 464000.0000 1370000.0000 1600000.0000 1290000.0000 931000.0000 1550000.0000 1310000.0000 686000.0000 508000.0000 824000.0000 1260000.0000 1050000.0000 1650000.0000 910000.0000 344000.0000 1930000.0000 1230000.0000 Monobutyl phthalate 56400000.0000 30100000.0000 26900000.0000 37900000.0000 34300000.0000 47500000.0000 38900000.0000 31100000.0000 25100000.0000 28700000.0000 27300000.0000 32400000.0000 23500000.0000 9070000.0000 20500000.0000 8700000.0000 6710000.0000 8540000.0000 5760000.0000 8650000.0000 9080000.0000 9390000.0000 9940000.0000 4150000.0000 9960000.0000 4180000.0000 21100000.0000 6630000.0000 8630000.0000 2720000.0000 5420000.0000 13800000.0000 4520000.0000 4660000.0000 4600000.0000 4520000.0000 5050000.0000 3390000.0000 5330000.0000 4310000.0000 3950000.0000 4050000.0000 N-ACETYLNEURAMINATE 8930000.0000 1410000.0000 1230000.0000 2220000.0000 4430000.0000 1000000.0000 795000.0000 1590000.0000 507000.0000 592000.0000 684000.0000 680000.0000 560000.0000 753000.0000 681000.0000 2650000.0000 1880000.0000 912000.0000 6780000.0000 7450000.0000 2090000.0000 2350000.0000 584000.0000 1820000.0000 883000.0000 2550000.0000 2720000.0000 2870000.0000 3490000.0000 1350000.0000 1720000.0000 1260000.0000 2030000.0000 1100000.0000 1180000.0000 993000.0000 1130000.0000 2120000.0000 6670000.0000 3570000.0000 6790000.0000 4440000.0000 N-ALPHA-ACETYL-L-LYSINE_R1 2220000.0000 859000.0000 1710000.0000 1080000.0000 1730000.0000 1610000.0000 54800.0000 333000.0000 422000.0000 148000.0000 232000.0000 405000.0000 91200.0000 26400.0000 207000.0000 15400000.0000 1250000.0000 1670000.0000 29700.0000 416000.0000 163000.0000 1380000.0000 652000.0000 302000.0000 4800000.0000 247000.0000 975000.0000 1340000.0000 614000.0000 1190000.0000 2940000.0000 431000.0000 89600.0000 927000.0000 1460000.0000 3100000.0000 1870000.0000 55500.0000 1240000.0000 2140000.0000 829000.0000 4010000.0000 N-ALPHA-ACETYL-L-LYSINE_R2 3050000.0000 311000.0000 541000.0000 401000.0000 637000.0000 682000.0000 54800.0000 1560000.0000 86600.0000 81500.0000 198000.0000 118000.0000 166000.0000 151000.0000 141000.0000 1150000.0000 1330000.0000 520000.0000 160000.0000 138000.0000 141000.0000 1380000.0000 652000.0000 779000.0000 213000.0000 352000.0000 467000.0000 1340000.0000 241000.0000 1190000.0000 2940000.0000 741000.0000 257000.0000 554000.0000 1460000.0000 3100000.0000 601000.0000 275000.0000 446000.0000 693000.0000 431000.0000 4880000.0000 N-Butylbenzenesulfonamide 961000.0000 962000.0000 894000.0000 939000.0000 892000.0000 848000.0000 882000.0000 887000.0000 950000.0000 825000.0000 832000.0000 898000.0000 860000.0000 846000.0000 860000.0000 902000.0000 885000.0000 822000.0000 926000.0000 832000.0000 925000.0000 875000.0000 991000.0000 861000.0000 875000.0000 919000.0000 907000.0000 887000.0000 911000.0000 887000.0000 836000.0000 872000.0000 853000.0000 853000.0000 907000.0000 907000.0000 917000.0000 785000.0000 853000.0000 856000.0000 848000.0000 842000.0000 NONANOATE 70300.0000 234000.0000 45200.0000 70800.0000 217000.0000 299000.0000 142000.0000 40200.0000 55800.0000 93900.0000 171000.0000 231000.0000 25000.0000 23900.0000 318000.0000 453000.0000 49300.0000 108000.0000 27600.0000 53700.0000 46300.0000 80600.0000 61300.0000 186000.0000 103000.0000 80100.0000 156000.0000 177000.0000 195000.0000 60100.0000 119000.0000 126000.0000 121000.0000 88500.0000 32200.0000 31400.0000 29600.0000 128000.0000 90900.0000 122000.0000 63700.0000 79000.0000 Orthophosphate 12000000.0000 10400000.0000 24600000.0000 14800000.0000 16900000.0000 15200000.0000 12500000.0000 10500000.0000 5660000.0000 6860000.0000 6570000.0000 5980000.0000 7750000.0000 8240000.0000 6780000.0000 6210000.0000 7540000.0000 19700000.0000 15500000.0000 9380000.0000 10200000.0000 14700000.0000 10400000.0000 7850000.0000 20900000.0000 3820000.0000 10600000.0000 7450000.0000 12600000.0000 4340000.0000 6960000.0000 11400000.0000 4870000.0000 4550000.0000 3290000.0000 3630000.0000 3420000.0000 4700000.0000 7240000.0000 6060000.0000 6240000.0000 6640000.0000 Palmitoleic acid 555000.0000 378000.0000 1030000.0000 460000.0000 499000.0000 634000.0000 697000.0000 702000.0000 575000.0000 619000.0000 448000.0000 701000.0000 372000.0000 710000.0000 535000.0000 552000.0000 565000.0000 598000.0000 479000.0000 741000.0000 623000.0000 498000.0000 568000.0000 904000.0000 554000.0000 714000.0000 615000.0000 549000.0000 926000.0000 593000.0000 532000.0000 633000.0000 563000.0000 568000.0000 442000.0000 390000.0000 501000.0000 756000.0000 674000.0000 689000.0000 577000.0000 595000.0000 Pantothenic Acid 4000000.0000 1600000.0000 3550000.0000 2370000.0000 3770000.0000 2220000.0000 2360000.0000 2470000.0000 1700000.0000 1520000.0000 2890000.0000 1810000.0000 2370000.0000 3100000.0000 3120000.0000 2200000.0000 2110000.0000 2870000.0000 4550000.0000 3810000.0000 4000000.0000 2280000.0000 1830000.0000 2480000.0000 3880000.0000 1800000.0000 2330000.0000 3160000.0000 4270000.0000 2900000.0000 1920000.0000 2560000.0000 3730000.0000 2910000.0000 1910000.0000 1840000.0000 2710000.0000 4310000.0000 4680000.0000 4020000.0000 4110000.0000 2840000.0000 PEG n5 2240000.0000 1680000.0000 1570000.0000 2300000.0000 1680000.0000 2030000.0000 2190000.0000 2000000.0000 3250000.0000 1670000.0000 3210000.0000 2030000.0000 2240000.0000 3660000.0000 1730000.0000 2990000.0000 2560000.0000 2540000.0000 3680000.0000 3430000.0000 3260000.0000 2260000.0000 2640000.0000 3310000.0000 3360000.0000 2170000.0000 2400000.0000 1950000.0000 3570000.0000 3150000.0000 3120000.0000 2270000.0000 3280000.0000 1710000.0000 3430000.0000 3200000.0000 3290000.0000 3510000.0000 2360000.0000 3400000.0000 3410000.0000 3210000.0000 PHENETHYLAMINE 4670000.0000 5190000.0000 5040000.0000 4570000.0000 4920000.0000 4670000.0000 4420000.0000 4190000.0000 4900000.0000 4610000.0000 4970000.0000 4620000.0000 4900000.0000 4510000.0000 4500000.0000 5170000.0000 5050000.0000 4410000.0000 4810000.0000 5070000.0000 4900000.0000 4950000.0000 4600000.0000 4960000.0000 4790000.0000 4540000.0000 4920000.0000 4260000.0000 4810000.0000 4640000.0000 5070000.0000 4850000.0000 4780000.0000 4750000.0000 4990000.0000 5120000.0000 4880000.0000 4810000.0000 5660000.0000 5190000.0000 5220000.0000 4670000.0000 Phenylalanine 47000000.0000 27900000.0000 44000000.0000 36400000.0000 37000000.0000 34300000.0000 22200000.0000 39100000.0000 19700000.0000 14100000.0000 31800000.0000 23000000.0000 31500000.0000 20200000.0000 26500000.0000 14200000.0000 25000000.0000 34000000.0000 28700000.0000 26900000.0000 30800000.0000 38900000.0000 18600000.0000 32300000.0000 27300000.0000 19300000.0000 28400000.0000 23300000.0000 23700000.0000 33200000.0000 35800000.0000 28600000.0000 29000000.0000 22400000.0000 27000000.0000 27500000.0000 29000000.0000 29600000.0000 38700000.0000 48100000.0000 47500000.0000 47400000.0000 Phenylalanine-HCOOH 8560000.0000 5120000.0000 7850000.0000 6490000.0000 6700000.0000 6200000.0000 4060000.0000 7330000.0000 3360000.0000 2530000.0000 5720000.0000 4140000.0000 5600000.0000 3540000.0000 4750000.0000 2590000.0000 4510000.0000 6220000.0000 5100000.0000 4860000.0000 5640000.0000 7000000.0000 3390000.0000 5720000.0000 4910000.0000 3480000.0000 5130000.0000 4350000.0000 4200000.0000 6150000.0000 6340000.0000 5140000.0000 5190000.0000 4160000.0000 4870000.0000 4990000.0000 5240000.0000 5250000.0000 7270000.0000 8740000.0000 8560000.0000 8740000.0000 PHOSPHOCHOLINE 35900000.0000 20100000.0000 29800000.0000 35500000.0000 42600000.0000 29700000.0000 43400000.0000 32900000.0000 23800000.0000 24800000.0000 22400000.0000 25900000.0000 17900000.0000 23100000.0000 33000000.0000 23800000.0000 35200000.0000 31700000.0000 26900000.0000 28300000.0000 30300000.0000 57200000.0000 24900000.0000 31400000.0000 29900000.0000 21700000.0000 29100000.0000 44100000.0000 25400000.0000 14300000.0000 25500000.0000 31500000.0000 33200000.0000 27100000.0000 9720000.0000 14100000.0000 17300000.0000 42700000.0000 55300000.0000 33300000.0000 38500000.0000 31500000.0000 PICOLINIC ACID 5060000.0000 4700000.0000 8230000.0000 5910000.0000 5930000.0000 5220000.0000 4780000.0000 6350000.0000 3430000.0000 3570000.0000 4930000.0000 3910000.0000 4400000.0000 5900000.0000 4880000.0000 6340000.0000 4420000.0000 6370000.0000 7760000.0000 8710000.0000 6830000.0000 4660000.0000 3900000.0000 4670000.0000 7550000.0000 3300000.0000 5240000.0000 7310000.0000 6800000.0000 4760000.0000 4900000.0000 6510000.0000 4740000.0000 4730000.0000 4990000.0000 4560000.0000 4400000.0000 4100000.0000 6470000.0000 6800000.0000 5470000.0000 7000000.0000 PIPECOLATE/L-PIPECOLIC ACID 36000000.0000 14100000.0000 28800000.0000 16600000.0000 33600000.0000 15600000.0000 41800000.0000 22900000.0000 12000000.0000 11900000.0000 22000000.0000 18900000.0000 20200000.0000 46800000.0000 35700000.0000 30000000.0000 15900000.0000 40000000.0000 56300000.0000 92100000.0000 45000000.0000 20000000.0000 13900000.0000 40000000.0000 56800000.0000 16300000.0000 24400000.0000 18600000.0000 41100000.0000 39400000.0000 46600000.0000 22500000.0000 13800000.0000 12100000.0000 18700000.0000 28000000.0000 15200000.0000 18600000.0000 35600000.0000 19600000.0000 31400000.0000 71500000.0000 PYRIDOXAL 5160000.0000 4670000.0000 6090000.0000 5640000.0000 5750000.0000 4440000.0000 2860000.0000 6150000.0000 2010000.0000 1580000.0000 3600000.0000 2090000.0000 3520000.0000 2450000.0000 3090000.0000 2140000.0000 3010000.0000 2630000.0000 2780000.0000 2460000.0000 3350000.0000 2000000.0000 2390000.0000 1690000.0000 3050000.0000 1620000.0000 4000000.0000 3770000.0000 3170000.0000 2240000.0000 2350000.0000 3560000.0000 2320000.0000 1990000.0000 2490000.0000 2980000.0000 2520000.0000 2830000.0000 2710000.0000 3960000.0000 2480000.0000 3110000.0000 Pyroglutamic Acid 11400000.0000 7880000.0000 25700000.0000 8240000.0000 9640000.0000 11400000.0000 15600000.0000 11400000.0000 30500000.0000 7890000.0000 53400000.0000 26300000.0000 43800000.0000 23700000.0000 31300000.0000 21800000.0000 12700000.0000 19400000.0000 31500000.0000 24900000.0000 23100000.0000 27500000.0000 12400000.0000 12500000.0000 36600000.0000 9830000.0000 12400000.0000 13300000.0000 29400000.0000 12100000.0000 17500000.0000 14600000.0000 12100000.0000 10500000.0000 16200000.0000 20000000.0000 13700000.0000 11800000.0000 17300000.0000 18600000.0000 16600000.0000 25000000.0000 QUINATE_R1 1710000.0000 1660000.0000 2940000.0000 2090000.0000 2130000.0000 1950000.0000 2040000.0000 2810000.0000 1400000.0000 1600000.0000 2490000.0000 1510000.0000 2380000.0000 1720000.0000 1950000.0000 4370000.0000 1630000.0000 2700000.0000 1900000.0000 1660000.0000 2270000.0000 2270000.0000 1970000.0000 3450000.0000 2290000.0000 2480000.0000 1480000.0000 2520000.0000 2500000.0000 3150000.0000 1250000.0000 1890000.0000 2410000.0000 2770000.0000 1750000.0000 1290000.0000 1830000.0000 1250000.0000 4490000.0000 1910000.0000 1210000.0000 1430000.0000 QUINATE_R2 755000.0000 651000.0000 789000.0000 886000.0000 817000.0000 821000.0000 623000.0000 845000.0000 380000.0000 252000.0000 731000.0000 320000.0000 594000.0000 543000.0000 506000.0000 799000.0000 483000.0000 520000.0000 624000.0000 780000.0000 941000.0000 523000.0000 523000.0000 651000.0000 735000.0000 533000.0000 642000.0000 655000.0000 951000.0000 1180000.0000 971000.0000 699000.0000 780000.0000 729000.0000 1390000.0000 1530000.0000 1270000.0000 639000.0000 736000.0000 3340000.0000 728000.0000 928000.0000 SPERMIDINE 212000.0000 117000.0000 414000.0000 241000.0000 52300.0000 598000.0000 156000.0000 50600.0000 44000.0000 89600.0000 48900.0000 38100.0000 11300.0000 48800.0000 66600.0000 25900.0000 11200.0000 65200.0000 56700.0000 78200.0000 108000.0000 56100.0000 96800.0000 61000.0000 222000.0000 66400.0000 56700.0000 97500.0000 27000.0000 51400.0000 13000.0000 51600.0000 112000.0000 116000.0000 54500.0000 31200.0000 75000.0000 161000.0000 72000.0000 132000.0000 99900.0000 79800.0000 STACHYOSE 590000.0000 861000.0000 755000.0000 340000.0000 714000.0000 772000.0000 561000.0000 624000.0000 708000.0000 504000.0000 797000.0000 691000.0000 612000.0000 998000.0000 733000.0000 1520000.0000 542000.0000 675000.0000 728000.0000 787000.0000 587000.0000 616000.0000 406000.0000 425000.0000 918000.0000 521000.0000 629000.0000 682000.0000 771000.0000 504000.0000 758000.0000 809000.0000 458000.0000 472000.0000 794000.0000 923000.0000 563000.0000 340000.0000 396000.0000 665000.0000 360000.0000 505000.0000 SUCCINATE 868000.0000 356000.0000 773000.0000 590000.0000 710000.0000 529000.0000 427000.0000 415000.0000 433000.0000 279000.0000 765000.0000 381000.0000 547000.0000 765000.0000 699000.0000 788000.0000 398000.0000 369000.0000 1120000.0000 999000.0000 856000.0000 430000.0000 341000.0000 494000.0000 851000.0000 149000.0000 581000.0000 683000.0000 952000.0000 643000.0000 474000.0000 645000.0000 583000.0000 324000.0000 383000.0000 342000.0000 575000.0000 762000.0000 586000.0000 646000.0000 938000.0000 739000.0000 Sulcatol 1180000.0000 855000.0000 801000.0000 785000.0000 901000.0000 1070000.0000 935000.0000 815000.0000 900000.0000 871000.0000 836000.0000 1310000.0000 812000.0000 865000.0000 754000.0000 714000.0000 747000.0000 1020000.0000 657000.0000 854000.0000 856000.0000 1240000.0000 839000.0000 578000.0000 993000.0000 1030000.0000 776000.0000 613000.0000 655000.0000 651000.0000 1070000.0000 919000.0000 928000.0000 1060000.0000 985000.0000 987000.0000 1050000.0000 635000.0000 821000.0000 765000.0000 878000.0000 879000.0000 THREONINE/HOMOSERINE 22900000.0000 12100000.0000 18200000.0000 15900000.0000 18400000.0000 15700000.0000 12700000.0000 18300000.0000 11700000.0000 7880000.0000 15300000.0000 13600000.0000 14700000.0000 12400000.0000 13200000.0000 9090000.0000 16700000.0000 30200000.0000 12900000.0000 13300000.0000 11700000.0000 30500000.0000 12800000.0000 24400000.0000 14900000.0000 13600000.0000 15100000.0000 15000000.0000 11900000.0000 18700000.0000 38500000.0000 15100000.0000 12000000.0000 10900000.0000 16500000.0000 23000000.0000 15600000.0000 15600000.0000 18400000.0000 20400000.0000 22100000.0000 33400000.0000 TRANS-CINNAMATE 1030000.0000 1090000.0000 937000.0000 941000.0000 950000.0000 962000.0000 1540000.0000 1140000.0000 1240000.0000 923000.0000 903000.0000 1190000.0000 910000.0000 1120000.0000 1890000.0000 2040000.0000 1830000.0000 933000.0000 1110000.0000 1290000.0000 1130000.0000 1490000.0000 1040000.0000 807000.0000 1220000.0000 1090000.0000 1180000.0000 940000.0000 1160000.0000 650000.0000 825000.0000 1260000.0000 1050000.0000 766000.0000 1160000.0000 1070000.0000 1040000.0000 886000.0000 836000.0000 1090000.0000 973000.0000 1050000.0000 Triethyl phosphate 2900000.0000 5360000.0000 2820000.0000 3890000.0000 2170000.0000 3600000.0000 1750000.0000 1520000.0000 2270000.0000 2170000.0000 2100000.0000 2130000.0000 2000000.0000 2410000.0000 2700000.0000 2390000.0000 2500000.0000 2240000.0000 1960000.0000 2560000.0000 2790000.0000 1790000.0000 2770000.0000 2200000.0000 2060000.0000 2690000.0000 2710000.0000 1730000.0000 2430000.0000 2030000.0000 2410000.0000 2240000.0000 1700000.0000 1340000.0000 1950000.0000 1850000.0000 2320000.0000 2380000.0000 3660000.0000 1620000.0000 1740000.0000 1550000.0000 Trigonelline_R1 3380000.0000 328000.0000 704000.0000 1380000.0000 1990000.0000 704000.0000 1110000.0000 1580000.0000 657000.0000 528000.0000 718000.0000 1520000.0000 573000.0000 677000.0000 712000.0000 5060000.0000 1940000.0000 1660000.0000 1820000.0000 2230000.0000 853000.0000 5190000.0000 644000.0000 1880000.0000 2880000.0000 1760000.0000 2280000.0000 1870000.0000 4280000.0000 1440000.0000 2140000.0000 2170000.0000 1370000.0000 1290000.0000 808000.0000 1230000.0000 656000.0000 1710000.0000 6660000.0000 2290000.0000 3870000.0000 2550000.0000 Trigonelline_R2 530000.0000 146000.0000 63200.0000 164000.0000 186000.0000 55600.0000 69400.0000 181000.0000 84500.0000 89400.0000 144000.0000 330000.0000 22400.0000 93300.0000 144000.0000 419000.0000 241000.0000 170000.0000 230000.0000 99100.0000 177000.0000 516000.0000 133000.0000 233000.0000 656000.0000 126000.0000 293000.0000 226000.0000 1140000.0000 198000.0000 254000.0000 448000.0000 92000.0000 92400.0000 70200.0000 181000.0000 92100.0000 171000.0000 748000.0000 252000.0000 461000.0000 300000.0000 Tryptophan 54900000.0000 28800000.0000 58600000.0000 64000000.0000 50000000.0000 34600000.0000 20400000.0000 56500000.0000 12500000.0000 9920000.0000 17400000.0000 12300000.0000 17100000.0000 18100000.0000 19700000.0000 22200000.0000 39700000.0000 52400000.0000 30200000.0000 53000000.0000 18100000.0000 64500000.0000 21200000.0000 65300000.0000 20800000.0000 33600000.0000 48000000.0000 77200000.0000 26700000.0000 113000000.0000 65000000.0000 50400000.0000 39200000.0000 23000000.0000 22200000.0000 19800000.0000 24000000.0000 48600000.0000 62400000.0000 51500000.0000 81600000.0000 64500000.0000 Tryptophan-2,3,3-D3 13100000.0000 11900000.0000 12700000.0000 13100000.0000 12600000.0000 12600000.0000 11800000.0000 12400000.0000 12400000.0000 11900000.0000 12400000.0000 11800000.0000 12200000.0000 12500000.0000 12200000.0000 11900000.0000 12800000.0000 12200000.0000 12800000.0000 13200000.0000 12000000.0000 12700000.0000 12100000.0000 12900000.0000 12100000.0000 12100000.0000 13100000.0000 12400000.0000 12600000.0000 13000000.0000 13100000.0000 12500000.0000 13000000.0000 12500000.0000 12000000.0000 12200000.0000 12600000.0000 13000000.0000 12100000.0000 13000000.0000 13800000.0000 12400000.0000 Tryptophan-NH3 18700000.0000 9390000.0000 19800000.0000 21900000.0000 16700000.0000 11700000.0000 6610000.0000 19000000.0000 3960000.0000 3210000.0000 5800000.0000 3920000.0000 5780000.0000 5730000.0000 6390000.0000 7260000.0000 13600000.0000 17100000.0000 10200000.0000 17600000.0000 5810000.0000 21000000.0000 6870000.0000 21500000.0000 6630000.0000 10900000.0000 16300000.0000 26000000.0000 8920000.0000 37400000.0000 21400000.0000 16800000.0000 12600000.0000 7510000.0000 7120000.0000 6350000.0000 8030000.0000 15900000.0000 20800000.0000 17700000.0000 27800000.0000 21100000.0000 URATE 1250000.0000 95700.0000 448000.0000 227000.0000 542000.0000 271000.0000 475000.0000 750000.0000 3180000.0000 82300.0000 390000.0000 1700000.0000 478000.0000 639000.0000 464000.0000 235000.0000 742000.0000 992000.0000 384000.0000 443000.0000 250000.0000 313000.0000 1160000.0000 428000.0000 2090000.0000 38500.0000 526000.0000 198000.0000 300000.0000 351000.0000 1880000.0000 75000.0000 326000.0000 240000.0000 483000.0000 260000.0000 2150000.0000 821000.0000 139000.0000 1600000.0000 507000.0000 118000.0000 UROCANATE 2450000.0000 1320000.0000 7950000.0000 2060000.0000 2150000.0000 2110000.0000 3310000.0000 1760000.0000 11400000.0000 1510000.0000 30700000.0000 10300000.0000 24000000.0000 1420000.0000 12200000.0000 533000.0000 1010000.0000 2340000.0000 2060000.0000 861000.0000 300000.0000 332000.0000 1260000.0000 1820000.0000 1700000.0000 1220000.0000 586000.0000 1300000.0000 1390000.0000 2500000.0000 74300.0000 413000.0000 1080000.0000 328000.0000 1080000.0000 2100000.0000 708000.0000 1460000.0000 1930000.0000 1660000.0000 653000.0000 672000.0000 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID (R)-MALATE 1.06 157.0111 92824 1-AMINOCYCLOPROPANE-1-CARBOXYLATE 0.75 102.0551 535 4-AMINOBUTANOATE 0.78 104.0707 119 4-GUANIDINOBUTANOATE 1.51 146.0926 500 4-HYDROXY-L-PHENYLGLYCINE 0.80 168.0655 36143 5'-DEOXYADENOSINE 5.99 252.1096 439182 6C-SUGAR ALCOHOL 0.73 205.0688 a-Ketoglutaric Acid 1.08 147.0290 51 ALANINE/SARCOSINE 0.72 90.0551 ALDO/KETO-HEXOSE 0.74 203.0523 Allopurinol 6.07 137.0461 2094 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE 0.81 162.0761 Anthranilate 8.64 120.0445 227 Arachadonic acid 14.97 305.2467 ASPARTATE 0.71 134.0451 5960 BETAINE 0.79 118.0863 247 Bis(2-ethylhexyl) phthalate 16.77 391.2846 8343 C5-SUGAR ALCOHOL 0.70 175.0584 CAFFEATE 7.58 181.0493 1549111 Caffeine 13C3 7.91 198.0980 Caffeine-D3 7.90 198.1062 13001298 Camphor 9.90 153.1273 2537 CITRATE_R1 1.86 215.0157 311 CITRATE_R2 1.86 193.0347 311 CITRULLINE 0.78 176.1029 9750 CREATINE 0.81 132.0769 586 Creatine-D3 0.81 135.0957 CYTOSINE 0.81 112.0506 597 Dibutyl phthalate 14.75 279.1586 3026 DIETHANOLAMINE 0.74 106.0863 8113 Dipropylene glycol 6.45 157.0834 Erucamide 16.94 338.3419 5365371 ERYTHRITOL 0.81 145.0498 222285 Eugenol/Isoeugenol 13.94 165.0914 GLUCOSAMINE/MANNOSAMINE 0.78 180.0870 Glutathione Disulfide 3.83 307.0835 65359 GLYCEROL 0.81 115.0393 753 GUANINE 1.42 152.0570 764 HEXOSE-6-PHOSPHATE 0.72 261.0367 HEXOSE-DISACCHARIDE 0.82 365.1057 Ibuprofen 8.09 207.1377 3672 ISOCITRIC ACID_R1 1.03 215.0157 1198 ISOCITRIC ACID_R2 1.03 193.0348 1198 Isocytosine 1.65 112.0506 66950 L-(+)-Lactic Acid 0.81 91.0390 107689 L-CARNITINE 0.81 162.1123 10917 Leucine 2.38 132.1021 857 L-GLUTAMIC ACID 0.75 148.0604 33032 L-GLUTAMINE 0.72 147.0767 5961 L-Isoleucine 2.08 132.1021 6306 LL-2,6-DIAMINOHEPTANEDIOATE 0.80 191.1026 439283 L-Leucine-D10 2.35 142.1650 16213587 L-METHIONINE 1.34 150.0584 6137 L-PROLINE 0.78 116.0707 145742 L-TYROSINE 3.27 182.0812 6057 LysoPC (16:0) 13.67 496.3393 460602 LysoPE (18:1) 13.59 480.3084 9547071 METHYL BETA-D-GALACTOSIDE 1.03 217.0683 94214 Monobutyl phthalate 12.44 223.0964 8575 N-ACETYLNEURAMINATE 0.80 310.1123 439197 N-ALPHA-ACETYL-L-LYSINE_R1 0.93 189.1231 92907 N-ALPHA-ACETYL-L-LYSINE_R2 1.12 189.1231 92907 N-Butylbenzenesulfonamide 11.92 214.0899 19241 NONANOATE 11.60 181.1222 8158 Orthophosphate 0.71 98.9842 Palmitoleic acid 14.24 255.2318 445638 Pantothenic Acid 6.61 220.1183 6613 PEG n5 7.07 261.1308 PHENETHYLAMINE 6.77 122.0964 1001 Phenylalanine 6.14 166.0863 6140 Phenylalanine-HCOOH 6.14 120.0808 PHOSPHOCHOLINE 0.72 184.0731 1014 PICOLINIC ACID 1.30 124.0398 1018 PIPECOLATE/L-PIPECOLIC ACID 1.21 130.0863 439227 PYRIDOXAL 1.78 168.0656 1050 Pyroglutamic Acid 1.77 130.0501 7405 QUINATE_R1 0.80 193.0705 6508 QUINATE_R2 0.89 215.0547 6508 SPERMIDINE 0.74 146.1648 1102 STACHYOSE 0.81 689.2117 439531 SUCCINATE 2.24 141.0158 1110 Sulcatol 8.98 129.1275 20745 THREONINE/HOMOSERINE 0.72 120.0656 TRANS-CINNAMATE 9.73 149.0600 444539 Triethyl phosphate 9.33 183.0784 6535 Trigonelline_R1 0.81 138.0552 5570 Trigonelline_R2 0.96 138.0552 5570 Tryptophan 7.65 205.0973 6305 Tryptophan-2,3,3-D3 7.65 208.1157 Tryptophan-NH3 7.65 188.0704 URATE 1.78 169.0359 1175 UROCANATE 1.87 139.0506 736715 METABOLITES_END #END