#METABOLOMICS WORKBENCH amitch_20170112_112016 DATATRACK_ID:819 STUDY_ID:ST000583 ANALYSIS_ID:AN000894 PROJECT_ID:PR000426 VERSION 1 CREATED_ON April 10, 2017, 4:13 pm #PROJECT PR:PROJECT_TITLE The Metabolomics of Oral Biofilms exposed to Arginine and Fluoride PR:PROJECT_TYPE Cariology, Oral Microbiology PR:PROJECT_SUMMARY The study aims to use global metabolomics to investigate: (1) the metabolic PR:PROJECT_SUMMARY profile of supragingival dental plaque from adults with different caries-status PR:PROJECT_SUMMARY and from specific healthy and carious tooth-sites; and (2) the metabolic changes PR:PROJECT_SUMMARY occurring in response to the use of the arginine or fluoride toothpastes for 12 PR:PROJECT_SUMMARY weeks. PR:INSTITUTE University of Florida PR:DEPARTMENT Restorative Dental Sciences PR:LABORATORY Nascimento PR:LAST_NAME Nascimento PR:FIRST_NAME Marcelle PR:ADDRESS 1395 Center Drive, Room D9-6, PO Box 100415, Gainesville, FL 32610-0415 PR:EMAIL mnascimento@dental.ufl.edu PR:PHONE 3522735858 PR:FUNDING_SOURCE Colgate Palmolive #STUDY ST:STUDY_TITLE The Metabolomics of Oral Biofilms exposed to Arginine and Fluoride ST:STUDY_SUMMARY The study aims to use global metabolomics to investigate: (1) the metabolic ST:STUDY_SUMMARY profile of supragingival dental plaque from adults with different caries-status ST:STUDY_SUMMARY and from specific healthy and carious tooth-sites; and (2) the metabolic changes ST:STUDY_SUMMARY occurring in response to the use of the arginine or fluoride toothpastes for 12 ST:STUDY_SUMMARY weeks. ST:INSTITUTE University of Florida ST:DEPARTMENT SECIM ST:LABORATORY Nascimento/Garrett ST:LAST_NAME Nascimento ST:FIRST_NAME Marcelle ST:ADDRESS 1395 Center Drive, Room D9-6, PO Box 100415, Gainesville, FL 32610-0415 ST:EMAIL mnascimento@dental.ufl.edu ST:PHONE 3522735858 ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 61 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:GENOTYPE_STRAIN Contains oral bacteria species SU:AGE_OR_AGE_RANGE 18-65 years SU:GENDER F/M SU:HUMAN_RACE Various SU:HUMAN_ETHNICITY Various SU:HUMAN_LIFESTYLE_FACTORS Various SU:HUMAN_MEDICATIONS None SU:HUMAN_PRESCRIPTION_OTC None SU:HUMAN_SMOKING_STATUS None SU:HUMAN_ALCOHOL_DRUG_USE None SU:HUMAN_NUTRITION Various SU:HUMAN_INCLUSION_CRITERIA Age 18 to 65 years, caries-free or caries-actie, no systemic disease #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS IMF 25 PF1 G1_6 caries status:caries-free | time:baseline protein levels (mg/ml)=0.3433; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 26 PF1 G1_7 caries status:caries-free | time:baseline protein levels (mg/ml)=0.7234; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 29 PF1 G1_8 caries status:caries-free | time:baseline protein levels (mg/ml)=0.6885; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 04 PF1 G1_9 caries status:caries-free | time:baseline protein levels (mg/ml)=0.6621; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 14 PF1 G1_10 caries status:caries-free | time:baseline protein levels (mg/ml)=0.4606; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 25 PF1 G2_6 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.6679; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 26 PF1 G2_7 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.8304; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 29 PF1 G2_8 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.9816; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 04 PF1 G2_9 caries status:caries-free | time:12-weeks protein levels (mg/ml)=1.0244; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 14 PF1 G2_10 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.5233; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 35 PF1 G3_6 caries status:caries-free | time:baseline protein levels (mg/ml)=0.1458; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 36 PF1 G3_7 caries status:caries-free | time:baseline protein levels (mg/ml)=0.1887; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 37 PF1 G3_8 caries status:caries-free | time:baseline protein levels (mg/ml)=0.1655; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 05 PF1 G3_9 caries status:caries-free | time:baseline protein levels (mg/ml)=0.5716; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMF 10 PF1 G3_10 caries status:caries-free | time:baseline protein levels (mg/ml)=0.8247; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 35 PF1 G4_6 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.7629; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 36 PF1 G4_7 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.7088; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 37 PF1 G4_8 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.4492; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 05 PF1 G4_9 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.3821; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMF 10 PF1 G4_10 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.7113; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 29 PF1 G5_6 caries status:caries-free | time:baseline protein levels (mg/ml)=0.3599; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 31 PF1 G5_7 caries status:caries-free | time:baseline protein levels (mg/ml)=0.4622; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 35 PF1 G5_8 caries status:caries-free | time:baseline protein levels (mg/ml)=0.4273; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 36 PF1 G5_9 caries status:caries-free | time:baseline protein levels (mg/ml)=0.6599; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 40 PF1 G5_10 caries status:caries-free | time:baseline protein levels (mg/ml)=0.3647; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 29 PF1 G6_6 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.4643; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 31 PF1 G6_7 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.5234; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 35 PF1 G6_8 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.5355; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 36 PF1 G6_9 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.5384; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 40 PF1 G6_10 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.6843; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 20 PF1 G7_6 caries status:caries-free | time:baseline protein levels (mg/ml)=0.5780; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 24 PF1 G7_7 caries status:caries-free | time:baseline protein levels (mg/ml)=0.3937; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 33 PF1 G7_8 caries status:caries-free | time:baseline protein levels (mg/ml)=0.7731; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 44 PF1 G7_9 caries status:caries-free | time:baseline protein levels (mg/ml)=1.0038; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 45 PF1 G7_10 caries status:caries-free | time:baseline protein levels (mg/ml)=1.0219; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 20 PF1 G8_6 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.704; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 24 PF1 G8_7 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.4545; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 33 PF1 G8_8 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.5701; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 44 PF1 G8_9 caries status:caries-free | time:12-weeks protein levels (mg/ml)=1.1266; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 45 PF1 G8_10 caries status:caries-free | time:12-weeks protein levels (mg/ml)=0.9837; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 40 PE1 G9_6 caries status:caries-active | time:baseline protein levels (mg/ml)=0.9099; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 41 PE1 G9_7 caries status:caries-active | time:baseline protein levels (mg/ml)=0.4893; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 40 PE1 G10_6 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.683; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 41 PE1 G10_7 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.6077; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 24 PE1 G11_6 caries status:caries-active | time:baseline protein levels (mg/ml)=0.8428; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 24 PE1 G12_6 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.5554; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 25 PD1 G13_6 caries status:caries-active | time:baseline protein levels (mg/ml)=0.6175; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 29 PD1 G13_7 caries status:caries-active | time:baseline protein levels (mg/ml)=0.2778; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 36 PD1 G13_8 caries status:caries-active | time:baseline protein levels (mg/ml)=0.3428; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 40 PD1 G13_9 caries status:caries-active | time:baseline protein levels (mg/ml)=0.1304; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 25 PD1 G14_6 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.4187; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 29 PD1 G14_7 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.3398; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 35 PD1 G14_8 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.3731; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 36 PD1 G14_9 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.5561; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 40 PD1 G14_10 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.8399; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 33 PD1 G15_6 caries status:caries-active | time:baseline protein levels (mg/ml)=0.4735; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 44 PD1 G15_7 caries status:caries-active | time:baseline protein levels (mg/ml)=0.553; volume (ul)=20 SUBJECT_SAMPLE_FACTORS IMA 45 PD1 G15_8 caries status:caries-active | time:baseline protein levels (mg/ml)=0.5409; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 33 PD1 G16_6 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.3404; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 44 PD1 G16_7 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.4111; volume (ul)=20 SUBJECT_SAMPLE_FACTORS VMA 45 PD1 G16_8 caries status:caries-active | time:12-weeks protein levels (mg/ml)=0.3718; volume (ul)=20 #COLLECTION CO:COLLECTION_SUMMARY Supragingival plaque samples were collected from specific tooth sites using CO:COLLECTION_SUMMARY sterile dental curetes. CO:SAMPLE_TYPE Plaque samples CO:COLLECTION_METHOD Scrapping of tooth surfaces CO:COLLECTION_LOCATION Multiple teeth CO:COLLECTION_FREQUENCY Once CO:COLLECTION_DURATION 5 min CO:VOLUMEORAMOUNT_COLLECTED 250ul CO:STORAGE_CONDITIONS freezer at -80 CO:COLLECTION_VIALS eppendorfs containing phosphate buffer pH 7.0 CO:STORAGE_VIALS eppendorfs containing phosphate buffer pH 7.0 CO:COLLECTION_TUBE_TEMP 4 #TREATMENT TR:TREATMENT_SUMMARY Subjects made use for 12 weeks of either a fluoride-free 1.5% arginine TR:TREATMENT_SUMMARY toothpaste or a fluoride containing toothpaste (1100 ppm F as NaF). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY None SP:SAMPLEPREP_PROTOCOL_FILENAME Metabolomics_LCMSProtocol_plasma.pdf #CHROMATOGRAPHY 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_plasma.pdf #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE Metabolomics_LCMSProtocol_plasma.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_RESULTS_FILE ST000583_AN000894_Results.txt #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples G1_6 G1_10 G1_7 G1_9 G2_6 G1_8 G2_7 G3_7 G2_8 G3_6 G3_8 G2_9 G4_9 G2_10 G4_8 G3_9 G3_10 G4_6 G5_7 G5_8 G4_7 G6_6 G5_9 G4_10 G5_10 G5_6 G6_8 G6_7 G7_7 G7_6 G6_9 G6_10 G7_8 G8_7 G7_10 G8_8 G8_6 G10_7 G13_7 G9_6 G9_7 G7_9 G10_6 G13_9 G8_10 G14_8 G12_6 G13_8 G14_6 G14_7 G15_6 G16_8 G13_6 G8_9 G11_6 G14_9 G15_7 G16_6 G16_7 G15_8 G14_10 Factors caries status:caries-free | time:baseline caries status:caries-free | time:baseline caries status:caries-free | time:baseline caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:12-weeks caries status:caries-free | time:12-weeks caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:baseline caries status:caries-free | time:12-weeks caries status:caries-free | time:12-weeks caries status:caries-active | time:12-weeks caries status:caries-active | time:baseline caries status:caries-active | time:baseline caries status:caries-active | time:baseline caries status:caries-free | time:baseline caries status:caries-active | time:12-weeks caries status:caries-active | time:baseline caries status:caries-free | time:12-weeks caries status:caries-active | time:12-weeks caries status:caries-active | time:12-weeks caries status:caries-active | time:baseline caries status:caries-active | time:12-weeks caries status:caries-active | time:12-weeks caries status:caries-active | time:baseline caries status:caries-active | time:12-weeks caries status:caries-active | time:baseline caries status:caries-free | time:12-weeks caries status:caries-active | time:baseline caries status:caries-active | time:12-weeks caries status:caries-active | time:baseline caries status:caries-active | time:12-weeks caries status:caries-active | time:12-weeks caries status:caries-active | time:baseline caries status:caries-active | time:12-weeks 1,2-Benzisothiazolin-3-one 177000.00 81600.00 175000.00 80100.00 103000.00 117000.00 88400.00 201000.00 91400.00 225000.00 233000.00 218000.00 225000.00 76900.00 106000.00 88900.00 86400.00 93100.00 311000.00 210000.00 97500.00 242000.00 181000.00 233000.00 187000.00 95800.00 100000.00 102000.00 74500.00 82600.00 85800.00 92700.00 250000.00 76300.00 188000.00 92300.00 252000.00 101000.00 89200.00 201000.00 223000.00 224000.00 83300.00 192000.00 102000.00 88700.00 113000.00 225000.00 248000.00 225000.00 207000.00 94000.00 86300.00 117000.00 114000.00 89400.00 201000.00 88500.00 103000.00 209000.00 91600.00 ADENINE 11400000.00 46000000.00 161000000.00 12800000.00 56400000.00 177000000.00 246000000.00 31800000.00 174000000.00 37900000.00 94300000.00 34400000.00 15700000.00 42300000.00 182000000.00 143000000.00 44400000.00 31900000.00 72100000.00 42700000.00 75200000.00 52200000.00 16800000.00 27700000.00 76800000.00 38300000.00 35500000.00 80800000.00 103000000.00 16500000.00 59400000.00 75000000.00 20800000.00 84500000.00 44600000.00 14600000.00 69400000.00 141000000.00 43200000.00 285000000.00 57700000.00 143000000.00 174000000.00 79900000.00 56000000.00 51000000.00 117000000.00 76500000.00 50200000.00 25400000.00 25700000.00 64000000.00 108000000.00 74300000.00 324000000.00 59400000.00 71000000.00 34800000.00 26700000.00 116000000.00 141000000.00 ADENOSINE 939000.00 2770000.00 3210000.00 1210000.00 2390000.00 2880000.00 5530000.00 5550000.00 6140000.00 3980000.00 3520000.00 3250000.00 1230000.00 3720000.00 5180000.00 2700000.00 1510000.00 3560000.00 3400000.00 2320000.00 4910000.00 7830000.00 1710000.00 2930000.00 4260000.00 4600000.00 1220000.00 3120000.00 1770000.00 1190000.00 2370000.00 4740000.00 1420000.00 2750000.00 4160000.00 1300000.00 4530000.00 3370000.00 3190000.00 6920000.00 5560000.00 3350000.00 3870000.00 3610000.00 5430000.00 1170000.00 1820000.00 2090000.00 1150000.00 1260000.00 2100000.00 1080000.00 1730000.00 5080000.00 8950000.00 1890000.00 2560000.00 1050000.00 1640000.00 7070000.00 1760000.00 ALANINE/SARCOSINE 20300000.00 31600000.00 34500000.00 11400000.00 23200000.00 31100000.00 53200000.00 20400000.00 62300000.00 9350000.00 23400000.00 22900000.00 26000000.00 24100000.00 51400000.00 89400000.00 46800000.00 30200000.00 34800000.00 11500000.00 80500000.00 13300000.00 18100000.00 35800000.00 18400000.00 28600000.00 37600000.00 27100000.00 37400000.00 43100000.00 37000000.00 71500000.00 31000000.00 31400000.00 17500000.00 33200000.00 46900000.00 35500000.00 9520000.00 56700000.00 19500000.00 66800000.00 98200000.00 21300000.00 37000000.00 27500000.00 53900000.00 24600000.00 19700000.00 4360000.00 11100000.00 13200000.00 30000000.00 173000000.00 60900000.00 37700000.00 15100000.00 17200000.00 14700000.00 18800000.00 63600000.00 Allopurinol 8980000.00 2950000.00 2470000.00 3190000.00 3810000.00 2180000.00 4450000.00 5610000.00 6320000.00 2540000.00 2530000.00 8930000.00 9270000.00 5250000.00 2730000.00 5150000.00 5710000.00 6500000.00 2210000.00 3160000.00 4520000.00 1770000.00 6130000.00 19400000.00 1750000.00 1080000.00 4100000.00 3460000.00 282000.00 3860000.00 3300000.00 4310000.00 6540000.00 1080000.00 6260000.00 7210000.00 6110000.00 1370000.00 800000.00 4460000.00 1790000.00 6700000.00 3290000.00 1470000.00 15000000.00 1400000.00 1450000.00 2870000.00 1200000.00 522000.00 2460000.00 702000.00 1640000.00 12000000.00 5990000.00 2970000.00 3370000.00 1440000.00 2750000.00 3030000.00 1360000.00 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R1 3170000.00 3790000.00 4540000.00 1780000.00 3750000.00 6850000.00 10300000.00 7950000.00 16600000.00 5290000.00 7560000.00 8310000.00 3530000.00 12200000.00 9540000.00 7920000.00 5600000.00 4590000.00 2780000.00 1480000.00 13200000.00 4060000.00 4490000.00 5640000.00 8230000.00 4850000.00 1730000.00 3860000.00 2410000.00 7810000.00 4390000.00 9490000.00 6170000.00 5160000.00 3040000.00 7730000.00 5190000.00 2020000.00 4160000.00 5090000.00 4210000.00 6690000.00 8970000.00 765000.00 12200000.00 1870000.00 9550000.00 5380000.00 5870000.00 711000.00 2420000.00 2270000.00 3390000.00 12900000.00 5290000.00 5090000.00 1630000.00 3740000.00 1370000.00 2330000.00 7800000.00 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R2 830000.00 3900000.00 1360000.00 747000.00 2210000.00 1630000.00 1250000.00 743000.00 2000000.00 1370000.00 7500000.00 8380000.00 1250000.00 636000.00 3590000.00 2380000.00 790000.00 2230000.00 1330000.00 949000.00 3710000.00 3460000.00 694000.00 1790000.00 1240000.00 2200000.00 2120000.00 555000.00 2530000.00 3340000.00 4550000.00 4430000.00 743000.00 1320000.00 3040000.00 883000.00 3700000.00 1160000.00 935000.00 3410000.00 645000.00 4380000.00 4750000.00 765000.00 975000.00 2230000.00 1670000.00 831000.00 1430000.00 711000.00 2420000.00 2270000.00 3440000.00 5030000.00 3780000.00 1940000.00 1470000.00 598000.00 1160000.00 2330000.00 3750000.00 ANTHRANILATE/4-AMINOBENZOATE 36900.00 200000.00 69800.00 47300.00 107000.00 115000.00 56200.00 31600.00 56200.00 33800.00 24500.00 72800.00 45200.00 33000.00 27400.00 30100.00 117000.00 47200.00 49000.00 50000.00 40500.00 39800.00 105000.00 50300.00 29600.00 36900.00 134000.00 41600.00 55600.00 47000.00 41500.00 47600.00 45500.00 81800.00 101000.00 48200.00 56700.00 46300.00 35200.00 95800.00 36800.00 111000.00 52400.00 31700.00 64600.00 143000.00 59100.00 62200.00 202000.00 25500.00 133000.00 54100.00 45800.00 69800.00 75300.00 106000.00 97700.00 39100.00 39400.00 42900.00 51300.00 ASPARTATE 39200000.00 39900000.00 61600000.00 46700000.00 115000000.00 75400000.00 170000000.00 34900000.00 132000000.00 20000000.00 39800000.00 55700000.00 50800000.00 69500000.00 189000000.00 176000000.00 134000000.00 86900000.00 84200000.00 44000000.00 143000000.00 31100000.00 27800000.00 91700000.00 24900000.00 57500000.00 111000000.00 67900000.00 120000000.00 108000000.00 140000000.00 133000000.00 98200000.00 109000000.00 30800000.00 72200000.00 104000000.00 142000000.00 93900000.00 52100000.00 38400000.00 112000000.00 134000000.00 39600000.00 131000000.00 143000000.00 120000000.00 57600000.00 120000000.00 37700000.00 31100000.00 56700000.00 145000000.00 253000000.00 279000000.00 131000000.00 62500000.00 61600000.00 109000000.00 42000000.00 91100000.00 BETAINE 1940000000.00 1470000000.00 2560000000.00 1110000000.00 786000000.00 1880000000.00 1700000000.00 1620000000.00 3020000000.00 892000000.00 1850000000.00 1840000000.00 1510000000.00 1370000000.00 3180000000.00 2440000000.00 1970000000.00 1260000000.00 1610000000.00 1470000000.00 2630000000.00 669000000.00 1100000000.00 1790000000.00 1650000000.00 1000000000.00 2020000000.00 1470000000.00 1130000000.00 2850000000.00 1450000000.00 1920000000.00 1520000000.00 1400000000.00 1570000000.00 1360000000.00 2730000000.00 1210000000.00 441000000.00 3130000000.00 1680000000.00 1930000000.00 1820000000.00 1600000000.00 2080000000.00 1740000000.00 2170000000.00 996000000.00 1190000000.00 216000000.00 830000000.00 1200000000.00 1430000000.00 2570000000.00 1560000000.00 1960000000.00 1170000000.00 805000000.00 822000000.00 2230000000.00 837000000.00 BOC-D-Phenylalanine 60900000.00 67000000.00 61700000.00 60600000.00 80700000.00 67700000.00 73900000.00 74100000.00 64800000.00 81900000.00 73000000.00 64400000.00 60600000.00 57700000.00 73800000.00 57100000.00 65300000.00 61400000.00 66000000.00 67300000.00 61500000.00 64400000.00 63800000.00 58800000.00 65400000.00 88400000.00 67500000.00 70600000.00 67800000.00 67100000.00 67400000.00 63300000.00 56800000.00 64100000.00 58500000.00 73700000.00 64300000.00 72200000.00 60100000.00 67700000.00 66200000.00 76200000.00 65700000.00 71900000.00 78100000.00 73700000.00 67900000.00 71400000.00 63300000.00 62300000.00 75400000.00 69300000.00 59400000.00 84300000.00 65300000.00 65200000.00 58200000.00 72500000.00 73000000.00 84300000.00 60200000.00 BOC-L-Tyrosine 78400000.00 83900000.00 82500000.00 78800000.00 100000000.00 80400000.00 89300000.00 86000000.00 82300000.00 100000000.00 94200000.00 81900000.00 78700000.00 78000000.00 93700000.00 78500000.00 88200000.00 80000000.00 85100000.00 79700000.00 84500000.00 79300000.00 76300000.00 78100000.00 82400000.00 112000000.00 84900000.00 86800000.00 84600000.00 82700000.00 83400000.00 78600000.00 77700000.00 80300000.00 76100000.00 90600000.00 81200000.00 86800000.00 70800000.00 89100000.00 86100000.00 95600000.00 84000000.00 83200000.00 104000000.00 87600000.00 84300000.00 90600000.00 83400000.00 77300000.00 97800000.00 83200000.00 79400000.00 108000000.00 81800000.00 81300000.00 80800000.00 86400000.00 86000000.00 101000000.00 76400000.00 BUTYROBETAINE 335000000.00 242000000.00 393000000.00 75900000.00 332000000.00 293000000.00 554000000.00 30100000.00 420000000.00 22600000.00 57100000.00 198000000.00 345000000.00 136000000.00 172000000.00 907000000.00 442000000.00 106000000.00 203000000.00 191000000.00 386000000.00 11500000.00 133000000.00 377000000.00 145000000.00 125000000.00 329000000.00 298000000.00 229000000.00 735000000.00 270000000.00 208000000.00 234000000.00 112000000.00 165000000.00 212000000.00 802000000.00 329000000.00 111000000.00 180000000.00 122000000.00 710000000.00 465000000.00 221000000.00 268000000.00 236000000.00 417000000.00 255000000.00 187000000.00 40000000.00 83400000.00 153000000.00 328000000.00 1160000000.00 833000000.00 321000000.00 258000000.00 110000000.00 128000000.00 227000000.00 394000000.00 Caffeine-D3 68800000.00 87000000.00 125000000.00 112000000.00 137000000.00 119000000.00 161000000.00 36700000.00 168000000.00 27100000.00 31400000.00 176000000.00 70600000.00 87600000.00 92600000.00 97500000.00 152000000.00 139000000.00 78800000.00 80400000.00 128000000.00 76100000.00 114000000.00 120000000.00 63100000.00 93800000.00 91300000.00 94800000.00 70500000.00 102000000.00 99900000.00 118000000.00 134000000.00 79600000.00 173000000.00 108000000.00 114000000.00 122000000.00 50600000.00 153000000.00 93300000.00 206000000.00 121000000.00 23700000.00 189000000.00 70500000.00 98400000.00 68700000.00 75900000.00 57300000.00 100000000.00 60300000.00 105000000.00 233000000.00 148000000.00 98600000.00 95300000.00 63600000.00 75400000.00 116000000.00 140000000.00 Camphor 72300.00 80200.00 67700.00 78000.00 99600.00 85400.00 88100.00 70300.00 90200.00 86000.00 72100.00 92100.00 73400.00 75200.00 92300.00 75400.00 94600.00 79200.00 76200.00 71600.00 80900.00 77400.00 76700.00 68900.00 75000.00 90900.00 72800.00 88300.00 78300.00 87700.00 69400.00 70500.00 72500.00 74200.00 78400.00 81900.00 71800.00 87500.00 69000.00 74900.00 71200.00 94400.00 68900.00 78700.00 89200.00 76800.00 76900.00 81100.00 80900.00 69200.00 78800.00 83000.00 67500.00 107000.00 81800.00 84200.00 71500.00 74000.00 80000.00 90200.00 85100.00 Choline 295000000.00 231000000.00 372000000.00 71400000.00 281000000.00 394000000.00 611000000.00 40700000.00 791000000.00 147000000.00 8800000.00 320000000.00 334000000.00 319000000.00 169000000.00 678000000.00 586000000.00 240000000.00 255000000.00 226000000.00 118000000.00 130000000.00 206000000.00 428000000.00 51800000.00 132000000.00 87500000.00 336000000.00 123000000.00 492000000.00 203000000.00 31700000.00 176000000.00 237000000.00 244000000.00 186000000.00 736000000.00 303000000.00 159000000.00 82200000.00 152000000.00 549000000.00 68600000.00 262000000.00 419000000.00 129000000.00 357000000.00 289000000.00 123000000.00 75800000.00 72900000.00 170000000.00 358000000.00 1060000000.00 588000000.00 267000000.00 124000000.00 147000000.00 50100000.00 315000000.00 142000000.00 CITRAMALATE 42700.00 57000.00 139000.00 31300.00 141000.00 153000.00 251000.00 124000.00 267000.00 37800.00 618000.00 125000.00 114000.00 49500.00 229000.00 510000.00 134000.00 224000.00 184000.00 130000.00 932000.00 39800.00 98800.00 283000.00 99900.00 98500.00 257000.00 55500.00 169000.00 61700.00 332000.00 459000.00 147000.00 135000.00 95900.00 127000.00 170000.00 130000.00 49300.00 451000.00 103000.00 478000.00 525000.00 55800.00 144000.00 321000.00 175000.00 148000.00 92600.00 27300.00 35300.00 108000.00 239000.00 450000.00 283000.00 345000.00 186000.00 44500.00 36000.00 46600.00 152000.00 CITRATE 262000.00 294000.00 554000.00 125000.00 49900.00 27200.00 178000.00 277000.00 228000.00 191000.00 150000.00 366000.00 393000.00 150000.00 613000.00 268000.00 261000.00 251000.00 345000.00 372000.00 702000.00 172000.00 263000.00 601000.00 132000.00 216000.00 368000.00 219000.00 112000.00 269000.00 318000.00 264000.00 773000.00 236000.00 693000.00 584000.00 231000.00 65800.00 44300.00 180000.00 218000.00 576000.00 243000.00 145000.00 645000.00 301000.00 744000.00 184000.00 1660000.00 38300.00 73500.00 383000.00 295000.00 294000.00 145000.00 333000.00 306000.00 169000.00 610000.00 359000.00 184000.00 CITRULLINE 454000000.00 299000000.00 594000000.00 290000000.00 418000000.00 879000000.00 535000000.00 233000000.00 707000000.00 240000000.00 640000000.00 394000000.00 276000000.00 307000000.00 480000000.00 719000000.00 430000000.00 505000000.00 416000000.00 371000000.00 528000000.00 420000000.00 318000000.00 449000000.00 201000000.00 379000000.00 500000000.00 356000000.00 829000000.00 640000000.00 401000000.00 795000000.00 392000000.00 492000000.00 345000000.00 346000000.00 597000000.00 592000000.00 176000000.00 579000000.00 333000000.00 661000000.00 750000000.00 279000000.00 528000000.00 478000000.00 515000000.00 434000000.00 363000000.00 114000000.00 198000000.00 290000000.00 535000000.00 546000000.00 863000000.00 424000000.00 353000000.00 235000000.00 270000000.00 407000000.00 365000000.00 CREATINE 19200000.00 42300000.00 22800000.00 27400000.00 24800000.00 80100000.00 25600000.00 26200000.00 117000000.00 27400000.00 55000000.00 50700000.00 32700000.00 75800000.00 37400000.00 89000000.00 35600000.00 64400000.00 52900000.00 30400000.00 38300000.00 97000000.00 24000000.00 26300000.00 63900000.00 65800000.00 21200000.00 28100000.00 40800000.00 63800000.00 29200000.00 204000000.00 43300000.00 68700000.00 31200000.00 23400000.00 95200000.00 23200000.00 14200000.00 362000000.00 30100000.00 50700000.00 204000000.00 69900000.00 28800000.00 18300000.00 77300000.00 27600000.00 12800000.00 9560000.00 21700000.00 8490000.00 40100000.00 50900000.00 62300000.00 27000000.00 14500000.00 24700000.00 9680000.00 45100000.00 29100000.00 Creatine-D3 67100000.00 73400000.00 103000000.00 101000000.00 100000000.00 103000000.00 140000000.00 39100000.00 133000000.00 28200000.00 40300000.00 142000000.00 66200000.00 98900000.00 83700000.00 88000000.00 130000000.00 117000000.00 73700000.00 71700000.00 116000000.00 77500000.00 101000000.00 109000000.00 57800000.00 71600000.00 88500000.00 89300000.00 70300000.00 87800000.00 100000000.00 94600000.00 111000000.00 73200000.00 151000000.00 96800000.00 104000000.00 109000000.00 49700000.00 113000000.00 82100000.00 162000000.00 99000000.00 20000000.00 160000000.00 67800000.00 93400000.00 65300000.00 68800000.00 50800000.00 80900000.00 55900000.00 92200000.00 164000000.00 138000000.00 89300000.00 80900000.00 54700000.00 70300000.00 90300000.00 130000000.00 Cyclic-ADP Ribose 26700.00 38600.00 19100.00 39500.00 28500.00 47600.00 25800.00 47500.00 26800.00 28800.00 34600.00 25500.00 74600.00 79900.00 25400.00 27500.00 81900.00 41100.00 136000.00 104000.00 22400.00 31400.00 19300.00 123000.00 27700.00 39400.00 21500.00 29300.00 39500.00 59500.00 17900.00 25000.00 34900.00 31100.00 78000.00 28100.00 22100.00 33000.00 27700.00 48800.00 39100.00 80000.00 28100.00 45200.00 27600.00 18000.00 27400.00 18700.00 123000.00 20500.00 35200.00 23700.00 30900.00 44200.00 23200.00 CYTIDINE 2100000.00 1570000.00 2550000.00 689000.00 716000.00 3830000.00 2840000.00 3720000.00 1630000.00 1890000.00 5200000.00 1410000.00 2320000.00 639000.00 2870000.00 3840000.00 5240000.00 1060000.00 1500000.00 3520000.00 2680000.00 2800000.00 1770000.00 3860000.00 3930000.00 2590000.00 1270000.00 1250000.00 3470000.00 1220000.00 954000.00 2330000.00 1120000.00 1360000.00 1860000.00 960000.00 2060000.00 2050000.00 2640000.00 4760000.00 3130000.00 3980000.00 1960000.00 5610000.00 2040000.00 1370000.00 890000.00 2820000.00 1160000.00 1930000.00 1330000.00 1490000.00 4410000.00 3770000.00 4190000.00 1210000.00 5730000.00 700000.00 1840000.00 3690000.00 2320000.00 CYTOSINE 7480000.00 8260000.00 11800000.00 3630000.00 4450000.00 11000000.00 10300000.00 4410000.00 9940000.00 5680000.00 12700000.00 5170000.00 5220000.00 3200000.00 14600000.00 18600000.00 15700000.00 8360000.00 10100000.00 3860000.00 11200000.00 6350000.00 5600000.00 11000000.00 4850000.00 5210000.00 7310000.00 5560000.00 20200000.00 13300000.00 7470000.00 6940000.00 7060000.00 9870000.00 8140000.00 6060000.00 13200000.00 11000000.00 2820000.00 9020000.00 8600000.00 26600000.00 9730000.00 4680000.00 10700000.00 5720000.00 16600000.00 12500000.00 4670000.00 1130000.00 2450000.00 4770000.00 7880000.00 31600000.00 21100000.00 9010000.00 10700000.00 4490000.00 5620000.00 6800000.00 16800000.00 DEOXYURIDINE 128000.00 102000.00 320000.00 21400.00 151000.00 796000.00 1120000.00 79300.00 529000.00 35300.00 93100.00 92700.00 135000.00 56200.00 170000.00 434000.00 246000.00 33000.00 71700.00 26300.00 91300.00 25800.00 60500.00 577000.00 64500.00 28700.00 97000.00 160000.00 20800.00 292000.00 109000.00 111000.00 97400.00 47300.00 134000.00 35000.00 472000.00 161000.00 32000.00 160000.00 28300.00 1170000.00 307000.00 85500.00 259000.00 80200.00 101000.00 481000.00 71700.00 21000.00 26600.00 108000.00 3090000.00 833000.00 96200.00 78400.00 50300.00 74400.00 192000.00 394000.00 Dibutyl phthalate 1030000.00 1220000.00 1010000.00 995000.00 1380000.00 1130000.00 1220000.00 1210000.00 1230000.00 1310000.00 1370000.00 1370000.00 1020000.00 937000.00 1250000.00 988000.00 1520000.00 1090000.00 1040000.00 1060000.00 1040000.00 983000.00 1000000.00 966000.00 933000.00 1400000.00 1050000.00 1110000.00 1090000.00 1240000.00 1040000.00 1050000.00 908000.00 1130000.00 1000000.00 1270000.00 1050000.00 1140000.00 928000.00 1010000.00 1040000.00 1620000.00 1010000.00 1720000.00 1270000.00 1330000.00 1110000.00 1170000.00 1300000.00 1280000.00 1510000.00 2450000.00 1050000.00 2480000.00 1160000.00 1630000.00 1180000.00 1160000.00 1290000.00 1370000.00 1220000.00 Dicyclohexyl phthalate 160000.00 206000.00 159000.00 86400.00 221000.00 111000.00 282000.00 34700.00 394000.00 30400.00 157000.00 655000.00 41400.00 118000.00 42400.00 97200.00 267000.00 76200.00 40700.00 136000.00 73000.00 177000.00 169000.00 150000.00 51900.00 147000.00 127000.00 132000.00 143000.00 91700.00 132000.00 77600.00 55700.00 290000.00 166000.00 291000.00 150000.00 100000.00 60900.00 137000.00 161000.00 409000.00 168000.00 145000.00 178000.00 215000.00 351000.00 114000.00 277000.00 791000.00 133000.00 181000.00 335000.00 981000.00 526000.00 1070000.00 292000.00 62700.00 294000.00 260000.00 788000.00 DIETHANOLAMINE 1970000.00 1030000.00 808000.00 1400000.00 1140000.00 727000.00 1100000.00 1120000.00 1290000.00 2270000.00 888000.00 866000.00 343000.00 1790000.00 1380000.00 1160000.00 2370000.00 1730000.00 1370000.00 2470000.00 4320000.00 1470000.00 2120000.00 426000.00 801000.00 753000.00 6060000.00 1540000.00 1060000.00 1260000.00 2590000.00 1260000.00 3340000.00 2140000.00 2000000.00 2550000.00 403000.00 1820000.00 616000.00 641000.00 616000.00 1010000.00 744000.00 1020000.00 921000.00 4950000.00 2940000.00 4770000.00 1220000.00 2690000.00 2410000.00 3920000.00 1100000.00 1190000.00 634000.00 2780000.00 1860000.00 7720000.00 2440000.00 2390000.00 1600000.00 DIHYDROXYACETONE PHOSPHATE 1080000.00 3180000.00 1250000.00 1230000.00 2650000.00 482000.00 2710000.00 1480000.00 2350000.00 1240000.00 672000.00 2300000.00 1800000.00 1630000.00 1320000.00 1890000.00 4340000.00 2440000.00 1950000.00 1140000.00 1420000.00 911000.00 1000000.00 1080000.00 1010000.00 167000.00 2990000.00 3170000.00 1710000.00 1950000.00 2730000.00 1820000.00 987000.00 1260000.00 821000.00 3320000.00 646000.00 2430000.00 1440000.00 1340000.00 939000.00 1640000.00 1450000.00 767000.00 3120000.00 3050000.00 2160000.00 1380000.00 3340000.00 953000.00 815000.00 2050000.00 3490000.00 2260000.00 1180000.00 3160000.00 1350000.00 2190000.00 2270000.00 2130000.00 2590000.00 Diphenylamine 134000.00 128000.00 101000.00 127000.00 176000.00 70900.00 177000.00 136000.00 159000.00 156000.00 206000.00 126000.00 148000.00 116000.00 158000.00 120000.00 138000.00 127000.00 127000.00 152000.00 114000.00 152000.00 118000.00 111000.00 132000.00 181000.00 140000.00 159000.00 139000.00 102000.00 150000.00 146000.00 123000.00 127000.00 127000.00 171000.00 122000.00 148000.00 152000.00 120000.00 159000.00 124000.00 131000.00 234000.00 156000.00 166000.00 153000.00 130000.00 88200.00 164000.00 137000.00 572000.00 137000.00 179000.00 173000.00 107000.00 99100.00 145000.00 167000.00 138000.00 176000.00 Dipropylene glycol 1070000.00 1600000.00 1590000.00 1130000.00 979000.00 1070000.00 1090000.00 1590000.00 1380000.00 1580000.00 1050000.00 1700000.00 1350000.00 1020000.00 1110000.00 1140000.00 1570000.00 1270000.00 1760000.00 1560000.00 1050000.00 1770000.00 1360000.00 1180000.00 1420000.00 1870000.00 1990000.00 1750000.00 1640000.00 1380000.00 1500000.00 1360000.00 1090000.00 1940000.00 1420000.00 1650000.00 1290000.00 1400000.00 1150000.00 1130000.00 1250000.00 1550000.00 1130000.00 2450000.00 1030000.00 2020000.00 1350000.00 1680000.00 3150000.00 2190000.00 2050000.00 2840000.00 1960000.00 1520000.00 1110000.00 2280000.00 2120000.00 1850000.00 1740000.00 1740000.00 1680000.00 Dipropyleneglycol dibenzoate 85600.00 83800.00 80000.00 74300.00 121000.00 80500.00 80300.00 78400.00 97200.00 102000.00 81300.00 97500.00 83100.00 73700.00 87900.00 73800.00 102000.00 93300.00 73600.00 91700.00 91400.00 89200.00 90700.00 85000.00 86900.00 116000.00 93500.00 93600.00 89800.00 88200.00 92800.00 94600.00 83500.00 97700.00 89500.00 95600.00 86600.00 104000.00 72200.00 97100.00 100000.00 114000.00 94500.00 87700.00 117000.00 107000.00 92200.00 87800.00 96900.00 96200.00 97400.00 90400.00 86300.00 144000.00 112000.00 845000.00 93800.00 95900.00 96300.00 120000.00 104000.00 DOPAMINE 23100.00 27000.00 36600.00 37400.00 35500.00 29500.00 41600.00 26100.00 31100.00 25400.00 29300.00 31300.00 24400.00 38500.00 27900.00 24800.00 90400.00 21600.00 32100.00 24600.00 33900.00 30000.00 19400.00 24200.00 28000.00 28600.00 44000.00 28000.00 30000.00 37000.00 43300.00 28400.00 36700.00 21800.00 25100.00 28000.00 46300.00 31200.00 29100.00 21700.00 192000.00 151000.00 23400.00 36200.00 47200.00 24500.00 66300.00 30200.00 26900.00 24600.00 46300.00 25100.00 28100.00 23900.00 22100.00 25300.00 27500.00 261000.00 D-Ribose 444000.00 319000.00 863000.00 1220000.00 789000.00 1450000.00 1380000.00 567000.00 943000.00 736000.00 714000.00 387000.00 843000.00 12700000.00 1360000.00 1050000.00 893000.00 447000.00 906000.00 425000.00 1010000.00 452000.00 687000.00 1160000.00 839000.00 2290000.00 1170000.00 682000.00 777000.00 833000.00 1410000.00 451000.00 582000.00 817000.00 562000.00 1800000.00 1300000.00 1080000.00 1910000.00 1350000.00 637000.00 2710000.00 1150000.00 668000.00 778000.00 1730000.00 703000.00 1570000.00 1070000.00 456000.00 751000.00 483000.00 1600000.00 2710000.00 1330000.00 491000.00 1030000.00 1750000.00 2210000.00 1090000.00 2580000.00 Formyl-5-hydroxykynurenamine 1020000.00 8370000.00 4380000.00 2670000.00 1760000.00 2160000.00 2110000.00 1660000.00 1930000.00 937000.00 1160000.00 3600000.00 1540000.00 1570000.00 1350000.00 794000.00 5890000.00 3980000.00 3060000.00 2120000.00 1390000.00 1780000.00 5480000.00 1210000.00 1020000.00 1520000.00 3090000.00 1560000.00 2530000.00 1690000.00 1140000.00 2240000.00 1640000.00 3900000.00 4070000.00 1580000.00 1660000.00 1770000.00 468000.00 3160000.00 1290000.00 4410000.00 3220000.00 302000.00 2880000.00 771000.00 1520000.00 712000.00 4010000.00 517000.00 1770000.00 1590000.00 1270000.00 2380000.00 2060000.00 2940000.00 2140000.00 528000.00 729000.00 857000.00 1360000.00 Formylkynurenine 2340000.00 19100000.00 9630000.00 4620000.00 4340000.00 8250000.00 5940000.00 4430000.00 6040000.00 3280000.00 1980000.00 7180000.00 3240000.00 3600000.00 3460000.00 3050000.00 14600000.00 8620000.00 6790000.00 7000000.00 4560000.00 4680000.00 10900000.00 4630000.00 3020000.00 5030000.00 9170000.00 4740000.00 6700000.00 5590000.00 3800000.00 5820000.00 4730000.00 8470000.00 9190000.00 4810000.00 7310000.00 3330000.00 1140000.00 11300000.00 4240000.00 13900000.00 8930000.00 1180000.00 9780000.00 2340000.00 4660000.00 2380000.00 10800000.00 1250000.00 4130000.00 3660000.00 2810000.00 14400000.00 6470000.00 7130000.00 5470000.00 1490000.00 2420000.00 2490000.00 3930000.00 Garcinia lactone dibutyl ester 41200.00 57400.00 64200.00 56300.00 70400.00 61000.00 85900.00 28700.00 112000.00 26200.00 22900.00 83500.00 40900.00 59500.00 48100.00 59700.00 80900.00 73400.00 49200.00 50000.00 61400.00 45700.00 70400.00 59600.00 40200.00 50500.00 52600.00 63300.00 53100.00 52700.00 51700.00 59300.00 65000.00 43900.00 88600.00 50500.00 69200.00 63400.00 35300.00 77200.00 51500.00 95500.00 53300.00 23200.00 94500.00 45700.00 58300.00 45500.00 39000.00 40100.00 69900.00 60600.00 57300.00 151000.00 93100.00 66600.00 53000.00 44600.00 49000.00 67800.00 72400.00 Glutathione Disulfide 156000.00 75900.00 19700.00 150000.00 23200.00 299000.00 67500.00 243000.00 1210000.00 22900.00 80500.00 158000.00 586000.00 248000.00 35800.00 61400.00 594000.00 26200.00 706000.00 443000.00 27900.00 91200.00 17300.00 855000.00 79600.00 134000.00 3080000.00 112000.00 90500.00 227000.00 30200.00 580000.00 16800.00 83700.00 248000.00 98400.00 29700.00 537000.00 190000.00 114000.00 102000.00 55800.00 71500.00 102000.00 417000.00 72000.00 252000.00 116000.00 75800.00 78200.00 24700.00 135000.00 250000.00 71500.00 112000.00 21900.00 171000.00 42400.00 GLYCEROL 464000000.00 487000000.00 366000000.00 453000000.00 542000000.00 300000000.00 439000000.00 523000000.00 356000000.00 611000000.00 439000000.00 452000000.00 437000000.00 445000000.00 413000000.00 321000000.00 444000000.00 409000000.00 409000000.00 538000000.00 366000000.00 476000000.00 490000000.00 391000000.00 477000000.00 534000000.00 422000000.00 473000000.00 449000000.00 400000000.00 439000000.00 372000000.00 426000000.00 430000000.00 484000000.00 468000000.00 344000000.00 461000000.00 479000000.00 351000000.00 521000000.00 418000000.00 362000000.00 539000000.00 464000000.00 498000000.00 417000000.00 498000000.00 449000000.00 518000000.00 579000000.00 498000000.00 424000000.00 328000000.00 403000000.00 410000000.00 459000000.00 466000000.00 478000000.00 476000000.00 413000000.00 Glycerophosphocholine 51100000.00 41300000.00 27600000.00 28600000.00 50100000.00 30200000.00 26800000.00 9010000.00 88300000.00 22700000.00 42800000.00 58800000.00 35300000.00 39700000.00 87200000.00 107000000.00 18600000.00 61100000.00 28800000.00 70900000.00 20500000.00 35600000.00 33100000.00 23800000.00 8130000.00 38100000.00 31900000.00 26400000.00 84100000.00 107000000.00 33300000.00 26700000.00 26900000.00 135000000.00 20600000.00 33800000.00 103000000.00 33500000.00 9830000.00 30600000.00 62500000.00 27100000.00 25300000.00 12800000.00 40300000.00 21100000.00 72600000.00 27700000.00 28200000.00 5310000.00 25100000.00 43600000.00 46600000.00 41800000.00 61900000.00 46000000.00 13200000.00 26300000.00 9370000.00 173000000.00 14000000.00 GLYCINE 2170000.00 2110000.00 1860000.00 2080000.00 1890000.00 1890000.00 2120000.00 2000000.00 2540000.00 2340000.00 1970000.00 2100000.00 2010000.00 1930000.00 1670000.00 1860000.00 1970000.00 2130000.00 2020000.00 2150000.00 3930000.00 2150000.00 2120000.00 1960000.00 2260000.00 1750000.00 2070000.00 2000000.00 2020000.00 2150000.00 2210000.00 5510000.00 2190000.00 1790000.00 2080000.00 2210000.00 1910000.00 2110000.00 2150000.00 2350000.00 1930000.00 2070000.00 6290000.00 2090000.00 1990000.00 1990000.00 2970000.00 2190000.00 1780000.00 1950000.00 2120000.00 2090000.00 2050000.00 1650000.00 2090000.00 3470000.00 1990000.00 1830000.00 2120000.00 1790000.00 3230000.00 Glycyl-L-leucine_R1 2700000.00 760000.00 2480000.00 541000.00 2520000.00 5110000.00 4530000.00 548000.00 2390000.00 964000.00 315000.00 2770000.00 2990000.00 1050000.00 425000.00 3280000.00 2190000.00 2330000.00 798000.00 462000.00 450000.00 199000.00 1020000.00 3920000.00 629000.00 112000.00 1020000.00 1960000.00 144000.00 1880000.00 1670000.00 792000.00 1790000.00 137000.00 1450000.00 1440000.00 3960000.00 1140000.00 195000.00 1450000.00 311000.00 6800000.00 2350000.00 692000.00 2710000.00 642000.00 887000.00 1940000.00 1020000.00 290000.00 785000.00 153000.00 1350000.00 10900000.00 2890000.00 1110000.00 989000.00 2120000.00 474000.00 986000.00 3990000.00 Glycyl-L-leucine_R2 1170000.00 318000.00 1040000.00 106000.00 1250000.00 2000000.00 1810000.00 113000.00 966000.00 300000.00 109000.00 832000.00 1310000.00 297000.00 121000.00 1360000.00 1010000.00 632000.00 291000.00 214000.00 138000.00 38800.00 238000.00 1530000.00 273000.00 15900.00 403000.00 734000.00 56700.00 907000.00 452000.00 250000.00 505000.00 50600.00 413000.00 462000.00 1700000.00 515000.00 59300.00 510000.00 77700.00 6000000.00 981000.00 382000.00 842000.00 315000.00 266000.00 1120000.00 442000.00 101000.00 243000.00 61100.00 704000.00 7470000.00 1330000.00 421000.00 608000.00 1180000.00 658000.00 313000.00 2180000.00 GUANINE 8940000.00 12400000.00 44800000.00 4150000.00 7690000.00 35900000.00 58200000.00 15500000.00 22800000.00 7700000.00 23700000.00 14600000.00 22200000.00 6310000.00 27000000.00 46000000.00 22700000.00 6500000.00 10500000.00 9250000.00 24900000.00 5900000.00 15900000.00 50600000.00 17600000.00 8160000.00 13600000.00 14600000.00 11800000.00 37900000.00 22400000.00 25200000.00 9320000.00 11200000.00 18000000.00 8730000.00 74100000.00 14100000.00 6320000.00 54500000.00 13900000.00 75100000.00 41000000.00 19000000.00 20800000.00 15300000.00 27200000.00 35700000.00 17000000.00 4690000.00 7960000.00 7720000.00 17900000.00 75100000.00 50000000.00 21400000.00 25200000.00 8810000.00 11100000.00 21000000.00 39900000.00 HEXOSE-6-PHOSPHATE 2520000.00 1130000.00 2510000.00 830000.00 9470000.00 2150000.00 20100000.00 527000.00 4050000.00 428000.00 3210000.00 1400000.00 3530000.00 1410000.00 1870000.00 10300000.00 2520000.00 2080000.00 1470000.00 1560000.00 2530000.00 744000.00 661000.00 5070000.00 408000.00 1070000.00 5260000.00 2030000.00 2770000.00 521000.00 4190000.00 3240000.00 862000.00 1970000.00 607000.00 1000000.00 532000.00 8220000.00 2370000.00 754000.00 865000.00 1460000.00 12900000.00 747000.00 2500000.00 2220000.00 1550000.00 1130000.00 1080000.00 295000.00 1280000.00 765000.00 2750000.00 5100000.00 8950000.00 1750000.00 1790000.00 2040000.00 812000.00 3770000.00 3740000.00 HEXOSE-DISACCHARIDE 1810000.00 160000.00 1150000.00 520000.00 1680000.00 1220000.00 2590000.00 80900.00 2800000.00 222000.00 4960000.00 613000.00 1570000.00 251000.00 2080000.00 2210000.00 275000.00 910000.00 297000.00 1130000.00 1190000.00 404000.00 249000.00 1080000.00 474000.00 166000.00 1250000.00 163000.00 1390000.00 1360000.00 3380000.00 593000.00 2120000.00 207000.00 291000.00 155000.00 2640000.00 810000.00 1140000.00 1280000.00 675000.00 4110000.00 681000.00 374000.00 1180000.00 1020000.00 651000.00 249000.00 210000.00 1090000.00 848000.00 819000.00 2100000.00 1870000.00 1080000.00 690000.00 1390000.00 439000.00 4260000.00 797000.00 HISTAMINE 274000.00 3680000.00 96200.00 437000.00 317000.00 1120000.00 317000.00 573000.00 336000.00 627000.00 600000.00 403000.00 338000.00 1560000.00 338000.00 343000.00 808000.00 385000.00 1310000.00 503000.00 820000.00 596000.00 714000.00 611000.00 481000.00 643000.00 670000.00 1340000.00 357000.00 408000.00 1160000.00 257000.00 623000.00 617000.00 1130000.00 911000.00 341000.00 283000.00 527000.00 337000.00 616000.00 442000.00 274000.00 587000.00 4990000.00 611000.00 330000.00 596000.00 311000.00 548000.00 463000.00 520000.00 287000.00 1280000.00 443000.00 1100000.00 358000.00 2710000.00 3030000.00 959000.00 450000.00 HYPOXANTHINE 82700000.00 37600000.00 83500000.00 15400000.00 43300000.00 115000000.00 148000000.00 51800000.00 157000000.00 20500000.00 48200000.00 74300000.00 101000000.00 47500000.00 101000000.00 222000000.00 163000000.00 63600000.00 41300000.00 16600000.00 151000000.00 4790000.00 38000000.00 190000000.00 23400000.00 8130000.00 69200000.00 47000000.00 8920000.00 202000000.00 51100000.00 64600000.00 89700000.00 13600000.00 45500000.00 82400000.00 303000000.00 23000000.00 7630000.00 95100000.00 12600000.00 356000000.00 112000000.00 20700000.00 107000000.00 37400000.00 74900000.00 91400000.00 36500000.00 6540000.00 12700000.00 9410000.00 43000000.00 642000000.00 121000000.00 59900000.00 55000000.00 27500000.00 31300000.00 22000000.00 109000000.00 Isobutyrylcarnitine 33100.00 48100.00 211000.00 332000.00 303000.00 309000.00 342000.00 33100.00 447000.00 213000.00 131000.00 415000.00 80300.00 328000.00 260000.00 62400.00 73700.00 119000.00 139000.00 34800.00 58100.00 43600.00 143000.00 66300.00 133000.00 40200.00 50000.00 199000.00 69500.00 53300.00 231000.00 198000.00 76500.00 171000.00 127000.00 137000.00 57800.00 183000.00 77600.00 994000.00 279000.00 94200.00 147000.00 159000.00 127000.00 50800.00 66300.00 82900.00 51800.00 45400.00 174000.00 70100.00 54900.00 127000.00 72300.00 127000.00 58700.00 229000.00 83800.00 125000.00 80300.00 Isocytosine 1550000.00 1080000.00 2090000.00 279000.00 3250000.00 1990000.00 2310000.00 1110000.00 1130000.00 3740000.00 812000.00 1690000.00 535000.00 1990000.00 3090000.00 3930000.00 684000.00 1090000.00 2530000.00 2080000.00 1990000.00 1180000.00 3080000.00 2920000.00 1320000.00 837000.00 914000.00 2590000.00 728000.00 544000.00 1970000.00 549000.00 1030000.00 1310000.00 487000.00 1250000.00 1340000.00 2020000.00 3530000.00 2200000.00 2640000.00 1500000.00 4270000.00 1110000.00 817000.00 404000.00 1980000.00 680000.00 1500000.00 748000.00 1150000.00 3600000.00 2430000.00 3150000.00 791000.00 4590000.00 326000.00 1180000.00 2190000.00 1730000.00 Isovalerylcarnitine 31900.00 50500.00 39100.00 115000.00 67600.00 46400.00 51300.00 33900.00 217000.00 71700.00 56900.00 376000.00 97200.00 52900.00 69700.00 28400.00 64700.00 48500.00 45200.00 47800.00 43800.00 43800.00 51000.00 35200.00 32000.00 67300.00 45800.00 98800.00 44000.00 47400.00 51600.00 46000.00 72400.00 161000.00 64300.00 115000.00 40300.00 54900.00 26900.00 137000.00 73500.00 84800.00 30600.00 32100.00 98700.00 45000.00 48500.00 49300.00 41600.00 34100.00 47200.00 62700.00 45400.00 98500.00 58300.00 50400.00 57500.00 110000.00 48500.00 68200.00 50600.00 L-(+)-Lactic Acid 98300.00 120000.00 119000.00 156000.00 172000.00 75500.00 207000.00 89000.00 131000.00 118000.00 154000.00 89700.00 103000.00 574000.00 73700.00 104000.00 116000.00 109000.00 70100.00 86900.00 123000.00 113000.00 103000.00 91400.00 83200.00 130000.00 94300.00 119000.00 99100.00 123000.00 115000.00 117000.00 98300.00 107000.00 68000.00 135000.00 73000.00 79500.00 122000.00 170000.00 97500.00 136000.00 156000.00 133000.00 90700.00 105000.00 112000.00 122000.00 87400.00 56900.00 129000.00 67400.00 180000.00 160000.00 113000.00 128000.00 72900.00 180000.00 200000.00 112000.00 108000.00 L-2-PHOSPHOGLYCERIC ACID 563000.00 1550000.00 669000.00 1260000.00 429000.00 179000.00 209000.00 1690000.00 209000.00 1470000.00 1340000.00 548000.00 686000.00 528000.00 1380000.00 1150000.00 344000.00 808000.00 1560000.00 915000.00 1660000.00 2700000.00 656000.00 622000.00 627000.00 2960000.00 961000.00 644000.00 2820000.00 527000.00 1280000.00 857000.00 638000.00 2180000.00 858000.00 1440000.00 236000.00 1000000.00 1440000.00 461000.00 1330000.00 500000.00 262000.00 824000.00 902000.00 1450000.00 1090000.00 532000.00 1520000.00 667000.00 679000.00 1810000.00 1080000.00 112000.00 440000.00 1670000.00 1360000.00 1060000.00 1150000.00 806000.00 146000.00 L-CARNITINE 60700000.00 39000000.00 230000000.00 33900000.00 55000000.00 191000000.00 165000000.00 28700000.00 330000000.00 30200000.00 242000000.00 59300000.00 118000000.00 86500000.00 405000000.00 207000000.00 167000000.00 58900000.00 67800000.00 34200000.00 183000000.00 2780000.00 42400000.00 130000000.00 48100000.00 29800000.00 167000000.00 52000000.00 213000000.00 245000000.00 89200000.00 114000000.00 101000000.00 152000000.00 109000000.00 92300000.00 207000000.00 131000000.00 19800000.00 125000000.00 147000000.00 285000000.00 166000000.00 50900000.00 121000000.00 98400000.00 98900000.00 62800000.00 52400000.00 5090000.00 38500000.00 42400000.00 81800000.00 385000000.00 298000000.00 124000000.00 56800000.00 40000000.00 42500000.00 256000000.00 87100000.00 Leu Pro_R1 3190000.00 711000.00 3890000.00 435000.00 3180000.00 13100000.00 5020000.00 788000.00 9030000.00 1280000.00 933000.00 4030000.00 4280000.00 708000.00 1260000.00 7780000.00 2320000.00 2130000.00 637000.00 723000.00 1090000.00 142000.00 659000.00 3280000.00 1020000.00 90900.00 1380000.00 1990000.00 200000.00 3980000.00 2370000.00 1910000.00 2370000.00 695000.00 1910000.00 1340000.00 10800000.00 1720000.00 313000.00 4060000.00 392000.00 13500000.00 4770000.00 2250000.00 4310000.00 889000.00 2440000.00 3030000.00 652000.00 535000.00 745000.00 323000.00 1620000.00 14900000.00 5790000.00 1700000.00 1390000.00 1740000.00 5570000.00 2200000.00 4080000.00 Leu Pro_R2 1410000.00 409000.00 2110000.00 167000.00 1190000.00 5900000.00 3320000.00 449000.00 744000.00 594000.00 454000.00 1590000.00 1800000.00 104000.00 1010000.00 4510000.00 1500000.00 1080000.00 459000.00 302000.00 837000.00 91400.00 340000.00 2070000.00 572000.00 51900.00 1210000.00 1040000.00 98100.00 2980000.00 1140000.00 1010000.00 1070000.00 277000.00 955000.00 775000.00 5170000.00 925000.00 173000.00 1820000.00 205000.00 7730000.00 2440000.00 1030000.00 2540000.00 657000.00 1260000.00 2060000.00 540000.00 271000.00 273000.00 502000.00 1070000.00 9310000.00 2920000.00 993000.00 741000.00 771000.00 1110000.00 1080000.00 2580000.00 L-GLUTAMINE 15800000.00 5760000.00 24800000.00 35300000.00 32100000.00 78700000.00 8350000.00 20100000.00 20300000.00 12900000.00 37300000.00 27000000.00 12300000.00 26100000.00 34000000.00 53200000.00 12200000.00 47100000.00 58900000.00 24800000.00 77300000.00 20700000.00 17100000.00 17800000.00 7810000.00 20800000.00 27100000.00 9040000.00 25400000.00 22100000.00 21100000.00 73400000.00 24800000.00 32000000.00 22600000.00 22500000.00 41500000.00 23100000.00 44700000.00 30800000.00 9930000.00 39000000.00 65600000.00 8910000.00 7250000.00 23100000.00 20800000.00 14500000.00 7700000.00 41000000.00 21700000.00 9090000.00 38100000.00 45400000.00 56300000.00 35700000.00 52200000.00 21000000.00 35800000.00 38200000.00 14400000.00 L-Isoleucine 38900000.00 26600000.00 48000000.00 6540000.00 22300000.00 96300000.00 77800000.00 19400000.00 67500000.00 17700000.00 22600000.00 33900000.00 38900000.00 28700000.00 53600000.00 81400000.00 89400000.00 50300000.00 31500000.00 13200000.00 63400000.00 14100000.00 19600000.00 66500000.00 20100000.00 7550000.00 23900000.00 34400000.00 10200000.00 83500000.00 25900000.00 32200000.00 31100000.00 23500000.00 27100000.00 29600000.00 143000000.00 19900000.00 5060000.00 53900000.00 11500000.00 222000000.00 58700000.00 26100000.00 49500000.00 21000000.00 62300000.00 56000000.00 25900000.00 5980000.00 12600000.00 8080000.00 31600000.00 289000000.00 92100000.00 35000000.00 25200000.00 35400000.00 23900000.00 31000000.00 79500000.00 L-LEUCINE 69700000.00 41400000.00 74900000.00 10700000.00 45500000.00 164000000.00 106000000.00 27300000.00 102000000.00 26100000.00 30000000.00 52600000.00 72000000.00 44000000.00 72900000.00 120000000.00 120000000.00 71300000.00 40300000.00 21000000.00 74900000.00 21600000.00 27500000.00 93200000.00 30300000.00 9330000.00 40700000.00 52300000.00 14200000.00 120000000.00 40200000.00 52300000.00 41500000.00 32800000.00 38300000.00 41100000.00 202000000.00 30400000.00 7150000.00 76400000.00 15300000.00 325000000.00 90000000.00 40700000.00 68200000.00 38800000.00 82900000.00 92700000.00 34900000.00 9190000.00 23400000.00 9890000.00 48200000.00 405000000.00 132000000.00 51900000.00 42400000.00 60300000.00 64300000.00 50800000.00 106000000.00 L-Leucine 13C6 95800000.00 121000000.00 156000000.00 112000000.00 150000000.00 165000000.00 174000000.00 53900000.00 197000000.00 39000000.00 46800000.00 213000000.00 90100000.00 95900000.00 112000000.00 121000000.00 188000000.00 147000000.00 112000000.00 113000000.00 145000000.00 102000000.00 158000000.00 133000000.00 81800000.00 105000000.00 130000000.00 122000000.00 107000000.00 134000000.00 128000000.00 136000000.00 128000000.00 117000000.00 185000000.00 134000000.00 156000000.00 138000000.00 60000000.00 188000000.00 114000000.00 238000000.00 150000000.00 34300000.00 187000000.00 96200000.00 123000000.00 95000000.00 108000000.00 82800000.00 138000000.00 83900000.00 141000000.00 250000000.00 165000000.00 144000000.00 129000000.00 84900000.00 109000000.00 158000000.00 168000000.00 L-Leucine-D10 48000000.00 60700000.00 85600000.00 56600000.00 78900000.00 95500000.00 98300000.00 25500000.00 109000000.00 19000000.00 20700000.00 120000000.00 42600000.00 47000000.00 59700000.00 65400000.00 112000000.00 81200000.00 54500000.00 57500000.00 74300000.00 49400000.00 84200000.00 71100000.00 37500000.00 54600000.00 65100000.00 63300000.00 51500000.00 71900000.00 62500000.00 69700000.00 68300000.00 56400000.00 98900000.00 71900000.00 91100000.00 70800000.00 28900000.00 104000000.00 55400000.00 166000000.00 82700000.00 15600000.00 107000000.00 48800000.00 62400000.00 50300000.00 54400000.00 38600000.00 73400000.00 38800000.00 75100000.00 185000000.00 93400000.00 69500000.00 63000000.00 43200000.00 53300000.00 84600000.00 95900000.00 L-METHIONINE 354000.00 3770000.00 4940000.00 1860000.00 23200000.00 11100000.00 6510000.00 10500000.00 860000.00 1050000.00 253000.00 2110000.00 36000000.00 18500000.00 10200000.00 3590000.00 4320000.00 23500000.00 449000.00 152000.00 5390000.00 1020000.00 414000.00 2050000.00 3420000.00 1010000.00 50000000.00 1860000.00 2740000.00 1940000.00 450000.00 1870000.00 18000000.00 459000.00 746000.00 1710000.00 40900.00 22000000.00 6340000.00 63600.00 3580000.00 1850000.00 4290000.00 2020000.00 98600.00 41200.00 208000.00 629000.00 13600000.00 4720000.00 497000.00 420000.00 594000.00 1910000.00 39600.00 3410000.00 L-Phenylalanine 13C6 90800000.00 119000000.00 168000000.00 121000000.00 159000000.00 166000000.00 185000000.00 53000000.00 199000000.00 38900000.00 43500000.00 222000000.00 89500000.00 89800000.00 114000000.00 127000000.00 207000000.00 153000000.00 108000000.00 110000000.00 142000000.00 104000000.00 156000000.00 131000000.00 83600000.00 122000000.00 131000000.00 123000000.00 104000000.00 134000000.00 122000000.00 142000000.00 129000000.00 118000000.00 199000000.00 141000000.00 163000000.00 139000000.00 62600000.00 189000000.00 112000000.00 281000000.00 158000000.00 36700000.00 222000000.00 96400000.00 116000000.00 99500000.00 107000000.00 80800000.00 146000000.00 95700000.00 140000000.00 315000000.00 168000000.00 141000000.00 131000000.00 85000000.00 104000000.00 176000000.00 178000000.00 L-PROLINE 204000000.00 83200000.00 380000000.00 151000000.00 192000000.00 809000000.00 342000000.00 193000000.00 545000000.00 135000000.00 423000000.00 180000000.00 165000000.00 133000000.00 288000000.00 597000000.00 281000000.00 359000000.00 281000000.00 253000000.00 308000000.00 299000000.00 134000000.00 211000000.00 268000000.00 250000000.00 484000000.00 209000000.00 316000000.00 211000000.00 222000000.00 850000000.00 163000000.00 273000000.00 229000000.00 208000000.00 818000000.00 155000000.00 295000000.00 1000000000.00 156000000.00 767000000.00 928000000.00 241000000.00 190000000.00 465000000.00 358000000.00 235000000.00 93500000.00 179000000.00 96500000.00 162000000.00 244000000.00 312000000.00 749000000.00 294000000.00 472000000.00 132000000.00 299000000.00 259000000.00 567000000.00 L-SERINE 3170000.00 3470000.00 2420000.00 3630000.00 12100000.00 14400000.00 3230000.00 3640000.00 12000000.00 4650000.00 3430000.00 3380000.00 3280000.00 3080000.00 3060000.00 2880000.00 22600000.00 15100000.00 15900000.00 4250000.00 2980000.00 3770000.00 3600000.00 2840000.00 2850000.00 6230000.00 3350000.00 13500000.00 3310000.00 2340000.00 3330000.00 17600000.00 3570000.00 2980000.00 3660000.00 3630000.00 2310000.00 9360000.00 3450000.00 5620000.00 3560000.00 9590000.00 22400000.00 3090000.00 3170000.00 11500000.00 3340000.00 6250000.00 2820000.00 3280000.00 4180000.00 4200000.00 3270000.00 21500000.00 22400000.00 2860000.00 3500000.00 13000000.00 3730000.00 4790000.00 23400000.00 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 311000000.00 251000000.00 476000000.00 45900000.00 269000000.00 1050000000.00 747000000.00 103000000.00 872000000.00 117000000.00 119000000.00 223000000.00 433000000.00 413000000.00 316000000.00 659000000.00 676000000.00 535000000.00 449000000.00 175000000.00 734000000.00 159000000.00 271000000.00 659000000.00 242000000.00 66100000.00 263000000.00 545000000.00 87400000.00 400000000.00 218000000.00 297000000.00 192000000.00 120000000.00 140000000.00 205000000.00 682000000.00 157000000.00 99400000.00 340000000.00 65400000.00 1050000000.00 501000000.00 210000000.00 446000000.00 291000000.00 326000000.00 448000000.00 339000000.00 104000000.00 82100000.00 86800000.00 370000000.00 1460000000.00 509000000.00 327000000.00 273000000.00 132000000.00 218000000.00 176000000.00 614000000.00 LysoPC (16:0) 192000.00 90400.00 182000.00 10100.00 92800.00 29500.00 512000.00 12100.00 379000.00 22400.00 68900.00 558000.00 10300.00 81900.00 31600.00 162000.00 122000.00 44800.00 15500.00 114000.00 32800.00 35400.00 24700.00 266000.00 8450.00 41400.00 56700.00 35900.00 27100.00 105000.00 162000.00 19500.00 56600.00 61300.00 65500.00 89300.00 171000.00 22800.00 52900.00 32700.00 40900.00 197000.00 189000.00 58000.00 109000.00 100000.00 510000.00 88300.00 98100.00 160000.00 22000.00 11200.00 212000.00 587000.00 4040000.00 219000.00 58700.00 40200.00 59000.00 64500.00 754000.00 LysoPC (18:0) 27500.00 11200.00 11500.00 6300.00 55400.00 28400.00 53100.00 9340.00 205000.00 11000.00 50500.00 227000.00 5610.00 27300.00 13200.00 23300.00 9370.00 8750.00 6030.00 9360.00 18300.00 27400.00 6350.00 11900.00 12200.00 23700.00 9560.00 14600.00 69500.00 7770.00 46200.00 30400.00 50700.00 39600.00 10700.00 7080.00 10300.00 7790.00 39800.00 22200.00 13700.00 52000.00 26300.00 201000.00 29100.00 20200.00 36200.00 13400.00 6850.00 11500.00 132000.00 115000.00 143000.00 6220.00 26400.00 36100.00 70600.00 68800.00 LysoPC (18:1) 67800.00 38200.00 33100.00 5620.00 102000.00 9940.00 169000.00 300000.00 11200.00 36400.00 986000.00 5940.00 112000.00 19300.00 39800.00 43800.00 39400.00 10100.00 10200.00 19300.00 26500.00 30300.00 144000.00 5320.00 28700.00 11300.00 31500.00 7630.00 47100.00 199000.00 7030.00 26100.00 53000.00 62300.00 101000.00 72700.00 6120.00 8620.00 41900.00 28300.00 46800.00 81300.00 22100.00 94200.00 26300.00 310000.00 42000.00 38700.00 66800.00 11800.00 53400.00 241000.00 534000.00 135000.00 8120.00 17100.00 31100.00 22600.00 254000.00 LysoPC (18:2) 28800.00 25300.00 16200.00 7240.00 99800.00 8540.00 55000.00 6220.00 164000.00 9540.00 24400.00 548000.00 5010.00 39500.00 34100.00 39600.00 11500.00 28000.00 5940.00 7270.00 9770.00 9500.00 82700.00 9560.00 44100.00 8700.00 26100.00 10000.00 39200.00 104000.00 7100.00 19000.00 27200.00 34900.00 76500.00 50200.00 8800.00 15100.00 23600.00 21800.00 30000.00 29800.00 25900.00 53700.00 8410.00 145000.00 19100.00 34900.00 74600.00 9140.00 36700.00 52000.00 102000.00 65600.00 31200.00 26100.00 11700.00 105000.00 LysoPE (18:0) 70600.00 52700.00 36300.00 65000.00 76500.00 173000.00 506000.00 10500.00 48700.00 68700.00 6000.00 36900.00 42900.00 45400.00 10500.00 8390.00 9750.00 22900.00 82700.00 22400.00 54000.00 81200.00 148000.00 5290.00 52000.00 58100.00 126000.00 136000.00 22600.00 7230.00 228000.00 68300.00 64000.00 105000.00 40100.00 378000.00 76300.00 60900.00 77700.00 43200.00 44400.00 1160000.00 378000.00 397000.00 16500.00 25100.00 157000.00 164000.00 430000.00 Methionine Sulfoxide 115000000.00 105000000.00 168000000.00 19200000.00 63100000.00 140000000.00 193000000.00 79500000.00 263000000.00 58700000.00 41700000.00 137000000.00 158000000.00 73700000.00 109000000.00 143000000.00 223000000.00 91700000.00 71200000.00 65000000.00 161000000.00 11600000.00 61900000.00 147000000.00 101000000.00 5620000.00 91400000.00 154000000.00 11300000.00 283000000.00 92300000.00 59900000.00 107000000.00 34900000.00 117000000.00 124000000.00 381000000.00 49000000.00 7850000.00 82500000.00 71800000.00 346000000.00 114000000.00 119000000.00 165000000.00 74100000.00 185000000.00 148000000.00 171000000.00 14000000.00 37400000.00 74800000.00 128000000.00 653000000.00 157000000.00 127000000.00 102000000.00 93900000.00 124000000.00 85700000.00 226000000.00 METHYL BETA-D-GALACTOSIDE 199000.00 297000.00 182000.00 363000.00 329000.00 347000.00 710000.00 343000.00 760000.00 257000.00 323000.00 99200.00 493000.00 1360000.00 1300000.00 702000.00 244000.00 1060000.00 206000.00 66400.00 1470000.00 1030000.00 93500.00 603000.00 972000.00 914000.00 250000.00 370000.00 282000.00 612000.00 384000.00 1400000.00 890000.00 269000.00 68500.00 352000.00 849000.00 198000.00 392000.00 316000.00 376000.00 639000.00 666000.00 47900.00 1900000.00 298000.00 976000.00 92000.00 59300.00 92200.00 61500.00 90300.00 254000.00 435000.00 612000.00 236000.00 59500.00 259000.00 320000.00 67400.00 574000.00 METHYL JASMONATE 101000.00 118000.00 118000.00 95100.00 99500.00 97600.00 123000.00 137000.00 108000.00 110000.00 122000.00 110000.00 114000.00 116000.00 115000.00 94300.00 118000.00 113000.00 109000.00 116000.00 117000.00 104000.00 109000.00 112000.00 107000.00 138000.00 119000.00 130000.00 111000.00 98800.00 113000.00 122000.00 102000.00 111000.00 106000.00 125000.00 104000.00 103000.00 93600.00 113000.00 116000.00 115000.00 110000.00 203000.00 117000.00 118000.00 128000.00 111000.00 147000.00 135000.00 142000.00 206000.00 136000.00 139000.00 103000.00 137000.00 136000.00 111000.00 135000.00 150000.00 133000.00 Monobutyl phthalate 356000.00 408000.00 379000.00 402000.00 447000.00 369000.00 411000.00 413000.00 376000.00 413000.00 438000.00 434000.00 364000.00 361000.00 378000.00 385000.00 395000.00 343000.00 368000.00 338000.00 424000.00 363000.00 376000.00 368000.00 374000.00 437000.00 408000.00 397000.00 378000.00 381000.00 391000.00 385000.00 399000.00 394000.00 365000.00 448000.00 352000.00 383000.00 376000.00 393000.00 380000.00 403000.00 364000.00 528000.00 422000.00 432000.00 365000.00 396000.00 442000.00 397000.00 469000.00 697000.00 375000.00 526000.00 378000.00 425000.00 425000.00 409000.00 417000.00 456000.00 381000.00 N1-Methyl-2-pyridone-5-carboxamide 19700.00 16800.00 18600.00 22100.00 223000.00 24000.00 18300.00 60500.00 27500.00 20600.00 20000.00 19500.00 60000.00 24400.00 18700.00 19100.00 17300.00 16100.00 18400.00 19000.00 20000.00 16900.00 17400.00 17100.00 19000.00 17200.00 27500.00 66400.00 15800.00 15000.00 16400.00 21200.00 34500.00 15800.00 30200.00 19100.00 30000.00 56700.00 16900.00 22300.00 17400.00 15200.00 18900.00 15700.00 16000.00 18700.00 73200.00 27400.00 40900.00 20600.00 15900.00 18300.00 18900.00 32300.00 N1-Methyl-4-pyridone-5-carboxamide 24700.00 31200.00 21900.00 30800.00 878000.00 32200.00 20000.00 188000.00 72300.00 21100.00 76300.00 61500.00 58000.00 165000.00 121000.00 33700.00 63400.00 25000.00 29900.00 68600.00 19000.00 22900.00 80300.00 56000.00 22300.00 26600.00 34000.00 19800.00 49300.00 79500.00 134000.00 60200.00 16700.00 56800.00 84200.00 108000.00 28000.00 96100.00 22000.00 111000.00 145000.00 22300.00 34700.00 24100.00 26100.00 27100.00 21400.00 15300.00 20300.00 20100.00 208000.00 93400.00 106000.00 59200.00 58900.00 64800.00 108000.00 97200.00 N-Acetyl-Arginine 412000.00 356000.00 499000.00 237000.00 300000.00 1340000.00 1760000.00 259000.00 963000.00 296000.00 498000.00 489000.00 692000.00 558000.00 1260000.00 2220000.00 833000.00 796000.00 356000.00 321000.00 1130000.00 209000.00 315000.00 1790000.00 243000.00 215000.00 431000.00 434000.00 535000.00 780000.00 935000.00 595000.00 378000.00 634000.00 268000.00 611000.00 1300000.00 776000.00 184000.00 428000.00 203000.00 2560000.00 1230000.00 193000.00 686000.00 378000.00 1690000.00 627000.00 405000.00 126000.00 120000.00 953000.00 520000.00 6620000.00 1640000.00 757000.00 336000.00 266000.00 276000.00 508000.00 794000.00 N-ACETYL-DL-GLUTAMIC ACID 2290000.00 1760000.00 6360000.00 773000.00 1770000.00 4360000.00 12700000.00 2120000.00 8570000.00 817000.00 4640000.00 2630000.00 2620000.00 2770000.00 11000000.00 13600000.00 6380000.00 3110000.00 2760000.00 1530000.00 15300000.00 851000.00 1360000.00 11600000.00 2580000.00 1340000.00 4610000.00 2720000.00 3030000.00 5720000.00 4340000.00 8370000.00 2870000.00 3540000.00 2480000.00 3070000.00 8980000.00 3690000.00 1410000.00 12700000.00 2350000.00 19700000.00 13100000.00 2150000.00 4600000.00 3740000.00 9610000.00 3910000.00 2560000.00 699000.00 897000.00 1010000.00 4360000.00 19900000.00 11400000.00 4230000.00 3570000.00 1970000.00 1890000.00 2530000.00 9360000.00 N-ACETYL-L-ASPARTIC ACID_R1 429000.00 327000.00 1190000.00 2180000.00 1800000.00 1320000.00 6570000.00 2170000.00 4490000.00 377000.00 581000.00 2390000.00 894000.00 1130000.00 1690000.00 2000000.00 1080000.00 3340000.00 585000.00 382000.00 4630000.00 1070000.00 464000.00 4600000.00 1530000.00 1240000.00 377000.00 985000.00 1260000.00 1050000.00 2310000.00 4040000.00 3880000.00 500000.00 4650000.00 1410000.00 3900000.00 4410000.00 625000.00 8790000.00 2170000.00 3470000.00 2880000.00 633000.00 8340000.00 401000.00 3920000.00 664000.00 203000.00 1690000.00 429000.00 596000.00 922000.00 8850000.00 12900000.00 337000.00 1060000.00 446000.00 677000.00 688000.00 2460000.00 N-ACETYL-L-ASPARTIC ACID_R2 670000.00 382000.00 1300000.00 2200000.00 1920000.00 2310000.00 3500000.00 2140000.00 2950000.00 377000.00 1840000.00 1120000.00 948000.00 668000.00 1900000.00 2140000.00 1340000.00 1660000.00 971000.00 866000.00 4180000.00 1230000.00 585000.00 3340000.00 1550000.00 1300000.00 1400000.00 1040000.00 688000.00 1290000.00 1840000.00 1700000.00 1160000.00 969000.00 735000.00 2970000.00 2160000.00 2410000.00 983000.00 1290000.00 1080000.00 3550000.00 2890000.00 710000.00 1280000.00 1800000.00 1600000.00 1060000.00 1510000.00 1680000.00 429000.00 596000.00 993000.00 3520000.00 3050000.00 1210000.00 999000.00 789000.00 702000.00 1150000.00 2570000.00 N-ACETYLNEURAMINATE 3130000.00 2760000.00 3210000.00 4550000.00 4280000.00 13100000.00 3730000.00 3580000.00 2340000.00 6530000.00 3950000.00 7750000.00 3390000.00 4030000.00 4210000.00 4030000.00 2950000.00 6460000.00 3390000.00 1340000.00 3180000.00 1720000.00 5010000.00 3530000.00 2190000.00 1380000.00 5270000.00 4300000.00 2990000.00 2100000.00 6470000.00 3090000.00 4730000.00 2470000.00 5520000.00 7450000.00 2230000.00 3170000.00 1550000.00 3190000.00 2890000.00 5440000.00 3480000.00 2070000.00 6050000.00 2080000.00 3560000.00 8150000.00 1930000.00 2900000.00 4380000.00 2380000.00 2080000.00 4390000.00 6320000.00 3080000.00 3200000.00 4590000.00 2530000.00 4370000.00 2410000.00 N-ACETYLPUTRESCINE 55600000.00 58000000.00 135000000.00 6430000.00 23100000.00 123000000.00 192000000.00 98000000.00 146000000.00 24600000.00 82200000.00 108000000.00 53400000.00 31700000.00 162000000.00 87400000.00 178000000.00 125000000.00 58900000.00 22000000.00 341000000.00 35600000.00 58200000.00 190000000.00 54600000.00 31100000.00 63000000.00 105000000.00 56700000.00 137000000.00 91700000.00 165000000.00 94400000.00 65500000.00 35700000.00 142000000.00 204000000.00 36200000.00 20600000.00 134000000.00 52500000.00 261000000.00 198000000.00 26500000.00 119000000.00 70900000.00 144000000.00 73000000.00 149000000.00 36500000.00 17400000.00 25800000.00 83400000.00 340000000.00 81200000.00 130000000.00 43400000.00 40400000.00 43600000.00 45500000.00 176000000.00 N-ALPHA-ACETYL-L-LYSINE 9560000.00 12100000.00 9590000.00 5920000.00 4130000.00 4490000.00 7050000.00 23800000.00 12200000.00 6360000.00 17200000.00 5600000.00 9130000.00 7370000.00 7390000.00 23400000.00 4980000.00 10200000.00 69300000.00 9020000.00 16600000.00 2650000.00 3290000.00 6350000.00 14700000.00 1700000.00 18900000.00 17300000.00 1830000.00 20900000.00 6360000.00 12600000.00 3890000.00 5820000.00 6460000.00 5830000.00 41500000.00 7920000.00 1560000.00 36300000.00 3130000.00 7870000.00 12900000.00 8820000.00 6410000.00 5000000.00 7750000.00 2760000.00 3030000.00 1360000.00 1830000.00 3010000.00 3560000.00 9520000.00 4780000.00 7880000.00 2510000.00 2790000.00 2290000.00 6900000.00 6710000.00 N-BOC-L-Aspartic Acid 72900000.00 90400000.00 120000000.00 113000000.00 134000000.00 122000000.00 151000000.00 42500000.00 156000000.00 33200000.00 37100000.00 165000000.00 71500000.00 87600000.00 96100000.00 101000000.00 153000000.00 130000000.00 84400000.00 84900000.00 127000000.00 82900000.00 112000000.00 118000000.00 68400000.00 89200000.00 93800000.00 101000000.00 76100000.00 107000000.00 100000000.00 117000000.00 125000000.00 82800000.00 157000000.00 116000000.00 124000000.00 123000000.00 54200000.00 152000000.00 95400000.00 187000000.00 126000000.00 27800000.00 186000000.00 76400000.00 101000000.00 77900000.00 77800000.00 59500000.00 103000000.00 69900000.00 108000000.00 206000000.00 145000000.00 101000000.00 92000000.00 66900000.00 83600000.00 116000000.00 130000000.00 N-BOC-L-tert-Leucine 34600000.00 39700000.00 56600000.00 50400000.00 68000000.00 60700000.00 74000000.00 18000000.00 76900000.00 14100000.00 15800000.00 78900000.00 32700000.00 41000000.00 45600000.00 45800000.00 71600000.00 59000000.00 38500000.00 40200000.00 60400000.00 36100000.00 56500000.00 53100000.00 30600000.00 42800000.00 43000000.00 44700000.00 31700000.00 47200000.00 45400000.00 53800000.00 57400000.00 38800000.00 73900000.00 52300000.00 56600000.00 57900000.00 24500000.00 73900000.00 43600000.00 97100000.00 61400000.00 12200000.00 94000000.00 32900000.00 48900000.00 33600000.00 35600000.00 26600000.00 47600000.00 31700000.00 48700000.00 107000000.00 69400000.00 47500000.00 42800000.00 30000000.00 37600000.00 55700000.00 64300000.00 N-BOC-L-Tryptophan_R1 132000000.00 140000000.00 178000000.00 170000000.00 203000000.00 191000000.00 236000000.00 82500000.00 239000000.00 72200000.00 80500000.00 254000000.00 126000000.00 148000000.00 160000000.00 161000000.00 219000000.00 202000000.00 142000000.00 162000000.00 197000000.00 146000000.00 181000000.00 182000000.00 128000000.00 164000000.00 164000000.00 174000000.00 128000000.00 168000000.00 168000000.00 185000000.00 197000000.00 148000000.00 240000000.00 180000000.00 204000000.00 209000000.00 121000000.00 239000000.00 162000000.00 268000000.00 209000000.00 77000000.00 287000000.00 141000000.00 190000000.00 149000000.00 153000000.00 133000000.00 203000000.00 145000000.00 194000000.00 323000000.00 245000000.00 185000000.00 180000000.00 140000000.00 169000000.00 228000000.00 244000000.00 N-BOC-L-Tryptophan_R2 16700000.00 17300000.00 24700000.00 22900000.00 29000000.00 26700000.00 36100000.00 8160000.00 35800000.00 6490000.00 7180000.00 43400000.00 15500000.00 19700000.00 20000000.00 21700000.00 33100000.00 27600000.00 18000000.00 22200000.00 28400000.00 18800000.00 23900000.00 26900000.00 14900000.00 21400000.00 21300000.00 23000000.00 14900000.00 22300000.00 21700000.00 25300000.00 29900000.00 19100000.00 38900000.00 25500000.00 29100000.00 33400000.00 13600000.00 37800000.00 21800000.00 45000000.00 31000000.00 7230000.00 50400000.00 17900000.00 25300000.00 19100000.00 21000000.00 15600000.00 29600000.00 18000000.00 29100000.00 57600000.00 40200000.00 26200000.00 26600000.00 17000000.00 22400000.00 33800000.00 39300000.00 N-Butylbenzenesulfonamide 169000.00 152000.00 136000.00 146000.00 179000.00 140000.00 171000.00 158000.00 137000.00 180000.00 181000.00 145000.00 150000.00 148000.00 171000.00 131000.00 192000.00 162000.00 145000.00 146000.00 157000.00 137000.00 138000.00 134000.00 153000.00 199000.00 153000.00 171000.00 145000.00 164000.00 149000.00 157000.00 138000.00 152000.00 161000.00 168000.00 150000.00 191000.00 146000.00 166000.00 155000.00 179000.00 146000.00 178000.00 180000.00 161000.00 141000.00 151000.00 149000.00 139000.00 182000.00 157000.00 137000.00 193000.00 166000.00 166000.00 149000.00 160000.00 164000.00 162000.00 146000.00 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 511000.00 190000.00 1270000.00 67900.00 374000.00 1760000.00 2370000.00 512000.00 2380000.00 128000.00 695000.00 1880000.00 1060000.00 786000.00 3080000.00 857000.00 984000.00 3470000.00 832000.00 376000.00 1220000.00 311000.00 1150000.00 2730000.00 528000.00 266000.00 348000.00 1260000.00 200000.00 1050000.00 2550000.00 1870000.00 1110000.00 287000.00 851000.00 1820000.00 2900000.00 857000.00 162000.00 1300000.00 1300000.00 5150000.00 3260000.00 832000.00 5970000.00 685000.00 2370000.00 1420000.00 408000.00 101000.00 129000.00 61600.00 1110000.00 10300000.00 766000.00 417000.00 207000.00 321000.00 410000.00 340000.00 2830000.00 N-METHYL-D-ASPARTIC ACID 2260000000.00 2010000000.00 2840000000.00 1230000000.00 1600000000.00 1860000000.00 3820000000.00 1970000000.00 2800000000.00 1600000000.00 2750000000.00 2220000000.00 2280000000.00 2030000000.00 3660000000.00 3470000000.00 3260000000.00 2380000000.00 2270000000.00 1870000000.00 3010000000.00 2090000000.00 1630000000.00 2870000000.00 2170000000.00 2460000000.00 2480000000.00 1960000000.00 2520000000.00 3150000000.00 2530000000.00 2820000000.00 1720000000.00 2240000000.00 1800000000.00 2190000000.00 3770000000.00 2660000000.00 1260000000.00 3560000000.00 2100000000.00 4330000000.00 2960000000.00 2180000000.00 2840000000.00 2440000000.00 2860000000.00 2260000000.00 2340000000.00 707000000.00 1330000000.00 1280000000.00 2630000000.00 4310000000.00 3650000000.00 2650000000.00 2460000000.00 1390000000.00 1980000000.00 2100000000.00 2570000000.00 Norephedrine_R1 11500.00 168000.00 131000.00 56400.00 169000.00 56600.00 63100.00 15100.00 169000.00 16300.00 11000.00 572000.00 26400.00 32800.00 12100.00 60300.00 244000.00 46600.00 35500.00 13600.00 33000.00 50900.00 67900.00 27100.00 12800.00 61400.00 202000.00 209000.00 39000.00 41400.00 61100.00 42800.00 25600.00 152000.00 209000.00 320000.00 64500.00 34200.00 13900.00 16000.00 52300.00 120000.00 57300.00 226000.00 17100.00 289000.00 49500.00 69400.00 630000.00 280000.00 656000.00 639000.00 304000.00 724000.00 86100.00 612000.00 446000.00 206000.00 182000.00 461000.00 136000.00 Norephedrine_R2 14700.00 168000.00 131000.00 56400.00 169000.00 64300.00 79300.00 17900.00 78900.00 32700.00 39200.00 158000.00 26400.00 46800.00 28300.00 1080000.00 244000.00 46600.00 42000.00 18100.00 50900.00 43800.00 67900.00 54700.00 12500.00 61400.00 72000.00 209000.00 70400.00 51300.00 50100.00 42800.00 40700.00 61700.00 79700.00 320000.00 42200.00 39200.00 12500.00 43200.00 44100.00 185000.00 57300.00 36800.00 60500.00 289000.00 42500.00 69400.00 104000.00 65300.00 656000.00 90900.00 96500.00 724000.00 86100.00 138000.00 109000.00 206000.00 182000.00 461000.00 85800.00 Norephedrine_R3 16600.00 104000.00 38100.00 29000.00 54600.00 64300.00 79300.00 17900.00 46700.00 32700.00 46000.00 162000.00 15600.00 46800.00 28300.00 1100000.00 136000.00 41500.00 42000.00 18100.00 50900.00 35600.00 33700.00 54700.00 12000.00 52900.00 70300.00 65300.00 70400.00 51300.00 36800.00 35300.00 55200.00 16600.00 37600.00 94300.00 42200.00 39200.00 12500.00 43200.00 28100.00 185000.00 39400.00 36800.00 60500.00 78200.00 30800.00 63300.00 69200.00 37200.00 134000.00 79500.00 37200.00 197000.00 51900.00 71500.00 65500.00 94200.00 63500.00 109000.00 44600.00 Orthophosphate 209000000.00 363000000.00 195000000.00 322000000.00 321000000.00 141000000.00 265000000.00 252000000.00 239000000.00 285000000.00 237000000.00 250000000.00 263000000.00 300000000.00 287000000.00 185000000.00 299000000.00 266000000.00 292000000.00 259000000.00 218000000.00 286000000.00 221000000.00 220000000.00 245000000.00 428000000.00 303000000.00 332000000.00 344000000.00 255000000.00 316000000.00 249000000.00 256000000.00 329000000.00 236000000.00 347000000.00 197000000.00 338000000.00 357000000.00 183000000.00 263000000.00 177000000.00 196000000.00 247000000.00 336000000.00 343000000.00 273000000.00 228000000.00 323000000.00 296000000.00 287000000.00 378000000.00 286000000.00 163000000.00 221000000.00 301000000.00 224000000.00 333000000.00 365000000.00 263000000.00 243000000.00 Palmitoleic acid 96900.00 96600.00 93900.00 86100.00 115000.00 89600.00 115000.00 95900.00 108000.00 101000.00 114000.00 103000.00 81400.00 81900.00 98200.00 86100.00 106000.00 95700.00 88400.00 88700.00 98400.00 89800.00 96300.00 103000.00 88400.00 140000.00 89900.00 93800.00 91700.00 118000.00 99600.00 76100.00 72000.00 98700.00 98200.00 113000.00 97500.00 96000.00 86500.00 105000.00 110000.00 127000.00 108000.00 95200.00 105000.00 96000.00 119000.00 104000.00 101000.00 108000.00 101000.00 93000.00 95100.00 167000.00 134000.00 144000.00 89700.00 114000.00 107000.00 119000.00 163000.00 Pantothenic Acid 3130000.00 3460000.00 5440000.00 551000.00 2020000.00 3150000.00 11100000.00 1380000.00 8800000.00 1010000.00 890000.00 5560000.00 4930000.00 2400000.00 3750000.00 7980000.00 9160000.00 2170000.00 1940000.00 1000000.00 7580000.00 686000.00 1690000.00 8360000.00 1570000.00 711000.00 2940000.00 4070000.00 793000.00 11900000.00 2070000.00 3190000.00 5100000.00 1450000.00 2400000.00 3420000.00 18000000.00 1980000.00 245000.00 5330000.00 996000.00 14400000.00 7220000.00 1160000.00 7990000.00 1090000.00 12200000.00 5180000.00 1510000.00 195000.00 763000.00 670000.00 2720000.00 36300000.00 13300000.00 1870000.00 1620000.00 1400000.00 995000.00 1070000.00 3950000.00 PEG n5 16400000.00 1910000.00 5060000.00 2360000.00 2150000.00 1970000.00 2390000.00 1870000.00 2050000.00 2310000.00 6010000.00 2370000.00 2110000.00 1810000.00 2400000.00 4770000.00 10600000.00 2570000.00 1750000.00 4410000.00 4120000.00 2400000.00 2000000.00 2070000.00 2580000.00 2370000.00 2150000.00 25600000.00 1960000.00 2390000.00 2910000.00 2390000.00 4740000.00 2380000.00 2350000.00 6500000.00 2150000.00 2860000.00 1650000.00 2590000.00 2050000.00 13500000.00 3680000.00 4180000.00 2900000.00 2210000.00 2600000.00 2770000.00 4340000.00 2010000.00 2510000.00 3770000.00 1830000.00 4060000.00 6410000.00 2470000.00 1940000.00 2560000.00 3390000.00 3440000.00 4700000.00 PHENETHYLAMINE 1270000.00 4220000.00 2730000.00 1610000.00 15300000.00 1250000.00 3710000.00 1380000.00 14100000.00 1470000.00 1400000.00 53100000.00 1420000.00 1340000.00 1330000.00 4840000.00 10200000.00 1340000.00 1360000.00 1340000.00 1420000.00 3690000.00 2010000.00 1700000.00 1350000.00 5340000.00 21200000.00 19700000.00 1350000.00 2210000.00 4140000.00 1860000.00 1310000.00 10400000.00 17700000.00 35700000.00 3010000.00 1700000.00 1690000.00 1430000.00 3890000.00 2970000.00 2050000.00 27800000.00 1600000.00 32100000.00 2640000.00 4770000.00 79100000.00 30100000.00 94200000.00 104000000.00 35700000.00 89600000.00 5930000.00 68200000.00 57600000.00 19000000.00 18800000.00 53300000.00 9960000.00 Phenylalanine 46200000.00 26800000.00 73000000.00 17500000.00 38400000.00 197000000.00 86500000.00 24200000.00 84000000.00 27600000.00 60900000.00 59500000.00 61900000.00 20800000.00 63100000.00 110000000.00 63200000.00 71300000.00 21300000.00 23800000.00 46700000.00 54700000.00 25600000.00 77400000.00 25800000.00 34800000.00 48300000.00 47600000.00 31700000.00 93500000.00 45500000.00 87700000.00 33400000.00 42100000.00 38900000.00 37100000.00 150000000.00 34200000.00 16500000.00 89700000.00 19900000.00 242000000.00 104000000.00 36000000.00 76000000.00 38400000.00 76700000.00 74600000.00 20200000.00 15700000.00 18100000.00 23400000.00 47500000.00 318000000.00 119000000.00 56000000.00 40600000.00 41400000.00 45100000.00 54100000.00 96200000.00 PHOSPHO(ENOL)PYRUVIC ACID 510000.00 1240000.00 674000.00 842000.00 60700.00 306000.00 386000.00 1230000.00 345000.00 707000.00 1240000.00 467000.00 359000.00 370000.00 1270000.00 1060000.00 410000.00 649000.00 1250000.00 641000.00 1400000.00 1500000.00 541000.00 484000.00 495000.00 1590000.00 962000.00 105000.00 1980000.00 762000.00 790000.00 886000.00 297000.00 1590000.00 496000.00 1010000.00 255000.00 571000.00 848000.00 465000.00 835000.00 508000.00 381000.00 533000.00 505000.00 994000.00 975000.00 494000.00 1120000.00 334000.00 312000.00 948000.00 1130000.00 248000.00 531000.00 1500000.00 847000.00 632000.00 597000.00 327000.00 270000.00 PHOSPHOCHOLINE 7670000.00 5860000.00 37800000.00 18400000.00 1470000.00 58300000.00 27000000.00 15500000.00 75000000.00 14200000.00 20900000.00 27300000.00 5780000.00 30700000.00 106000000.00 120000000.00 12700000.00 59800000.00 6940000.00 13700000.00 66400000.00 4920000.00 12900000.00 32100000.00 40600000.00 13700000.00 43400000.00 5710000.00 72900000.00 75400000.00 31000000.00 40700000.00 57400000.00 53900000.00 13300000.00 49100000.00 107000000.00 32800000.00 7030000.00 138000000.00 44800000.00 56700000.00 60700000.00 12000000.00 16400000.00 33900000.00 10700000.00 3000000.00 42400000.00 1470000.00 21800000.00 25000000.00 50700000.00 36300000.00 7300000.00 51700000.00 32500000.00 34600000.00 25500000.00 39800000.00 87300000.00 PICOLINIC ACID 74500000.00 49800000.00 132000000.00 9370000.00 67000000.00 158000000.00 201000000.00 51400000.00 243000000.00 31300000.00 90200000.00 78200000.00 79400000.00 64500000.00 189000000.00 227000000.00 126000000.00 69100000.00 54500000.00 33900000.00 183000000.00 24500000.00 25700000.00 139000000.00 51500000.00 11800000.00 65500000.00 75200000.00 66500000.00 146000000.00 76300000.00 86700000.00 69400000.00 50100000.00 50300000.00 73900000.00 245000000.00 103000000.00 21900000.00 232000000.00 46000000.00 335000000.00 147000000.00 51500000.00 123000000.00 52500000.00 98500000.00 81600000.00 55500000.00 16700000.00 20900000.00 31700000.00 82800000.00 549000000.00 256000000.00 80700000.00 67200000.00 35900000.00 42300000.00 76900000.00 104000000.00 PIPECOLATE/L-PIPECOLIC ACID 1060000.00 1900000.00 2090000.00 914000.00 3180000.00 19200000.00 2910000.00 4000000.00 26400000.00 7410000.00 977000.00 3200000.00 1490000.00 3560000.00 2910000.00 1780000.00 2510000.00 2910000.00 1320000.00 2840000.00 2140000.00 1850000.00 886000.00 2190000.00 1840000.00 1140000.00 1780000.00 1200000.00 4370000.00 3510000.00 1680000.00 3130000.00 912000.00 2140000.00 1070000.00 1710000.00 4600000.00 46000000.00 7040000.00 3200000.00 4790000.00 2140000.00 2220000.00 3630000.00 1400000.00 1540000.00 4560000.00 1100000.00 977000.00 5840000.00 568000.00 988000.00 1110000.00 9720000.00 13000000.00 1220000.00 1240000.00 939000.00 2050000.00 1790000.00 6380000.00 Proprionylcarnitine_R1 225000.00 101000.00 280000.00 36300.00 136000.00 1340000.00 1750000.00 62300.00 2260000.00 27700.00 90800.00 257000.00 815000.00 1290000.00 979000.00 944000.00 259000.00 3360000.00 1270000.00 249000.00 2430000.00 154000.00 325000.00 2410000.00 322000.00 61300.00 175000.00 1210000.00 16600.00 385000.00 782000.00 908000.00 205000.00 53000.00 184000.00 448000.00 1600000.00 179000.00 71500.00 506000.00 95000.00 1370000.00 2010000.00 32900.00 1520000.00 431000.00 1260000.00 825000.00 125000.00 51600.00 11800.00 432000.00 6100000.00 545000.00 152000.00 76200.00 54500.00 151000.00 47500.00 2100000.00 Proprionylcarnitine_R2 162000.00 71000.00 188000.00 349000.00 363000.00 547000.00 406000.00 119000.00 1140000.00 249000.00 325000.00 635000.00 289000.00 412000.00 704000.00 50700.00 43100.00 301000.00 222000.00 55500.00 98000.00 40100.00 186000.00 74400.00 96000.00 34500.00 96600.00 163000.00 291000.00 267000.00 197000.00 224000.00 311000.00 1420000.00 200000.00 387000.00 93800.00 525000.00 149000.00 851000.00 598000.00 334000.00 187000.00 119000.00 213000.00 87200.00 104000.00 133000.00 42800.00 58200.00 174000.00 41900.00 56300.00 237000.00 52900.00 140000.00 40800.00 279000.00 127000.00 276000.00 59900.00 PYRIDOXAL 628000.00 588000.00 1540000.00 122000.00 711000.00 1070000.00 3530000.00 161000.00 2180000.00 219000.00 156000.00 807000.00 1370000.00 774000.00 751000.00 2100000.00 2250000.00 1270000.00 334000.00 466000.00 1840000.00 325000.00 440000.00 2860000.00 603000.00 131000.00 998000.00 1130000.00 140000.00 1090000.00 758000.00 785000.00 745000.00 158000.00 578000.00 868000.00 2170000.00 729000.00 169000.00 718000.00 212000.00 8080000.00 1690000.00 256000.00 1590000.00 822000.00 664000.00 1080000.00 704000.00 157000.00 121000.00 228000.00 1230000.00 11700000.00 2170000.00 930000.00 1130000.00 221000.00 628000.00 275000.00 3230000.00 SALICYLAMIDE 17600.00 24300.00 17800.00 48500.00 46400.00 20300.00 42200.00 21100.00 42600.00 23100.00 21500.00 39600.00 12200.00 23600.00 28900.00 24000.00 24200.00 42500.00 20900.00 23100.00 34700.00 19700.00 22200.00 31600.00 22700.00 26000.00 22400.00 24000.00 19700.00 25400.00 29000.00 34500.00 52400.00 18800.00 42800.00 23500.00 29600.00 47200.00 12100.00 41000.00 39800.00 28200.00 25300.00 12900.00 67400.00 13800.00 23500.00 24000.00 22200.00 11900.00 21000.00 13100.00 23600.00 47700.00 57600.00 20900.00 11900.00 11700.00 20900.00 29500.00 24100.00 Salsolinol 33800.00 65400.00 90400.00 84700.00 104000.00 82700.00 116000.00 19400.00 107000.00 22500.00 26800.00 114000.00 56600.00 67200.00 64900.00 64600.00 117000.00 88700.00 54100.00 39300.00 98800.00 68100.00 87900.00 82500.00 52400.00 73700.00 79200.00 63700.00 63100.00 70900.00 72200.00 76000.00 114000.00 56400.00 102000.00 75500.00 81900.00 82400.00 28800.00 123000.00 72600.00 138000.00 89900.00 15400.00 126000.00 66900.00 65800.00 65300.00 63400.00 30800.00 67700.00 227000.00 66700.00 163000.00 99600.00 79300.00 70800.00 68400.00 75000.00 69400.00 94400.00 SN-GLYCEROL 3-PHOSPHATE 29400000.00 65100000.00 41400000.00 23800000.00 60800000.00 23800000.00 93300000.00 34000000.00 82200000.00 28100000.00 47000000.00 36900000.00 48100000.00 54800000.00 85600000.00 58200000.00 75800000.00 82400000.00 74300000.00 24700000.00 99900000.00 38900000.00 22100000.00 77100000.00 25200000.00 52600000.00 70100000.00 73000000.00 46900000.00 80500000.00 68000000.00 67200000.00 58000000.00 52700000.00 29600000.00 73400000.00 66800000.00 71600000.00 40000000.00 43300000.00 20500000.00 49200000.00 75700000.00 27900000.00 83900000.00 69700000.00 80900000.00 44800000.00 60700000.00 22200000.00 15300000.00 34300000.00 62600000.00 61400000.00 97800000.00 78600000.00 31600000.00 43300000.00 40700000.00 27700000.00 88700000.00 Sphingosine (d18:1) 696000.00 214000.00 60900.00 92600.00 50100.00 103000.00 438000.00 55800.00 3650000.00 201000.00 318000.00 2880000.00 22100.00 395000.00 27500.00 50900.00 225000.00 745000.00 25100.00 41500.00 59800.00 551000.00 151000.00 229000.00 25600.00 144000.00 77700.00 744000.00 73100.00 98800.00 271000.00 51200.00 90800.00 826000.00 347000.00 2930000.00 129000.00 41500.00 137000.00 118000.00 236000.00 152000.00 162000.00 123000.00 1080000.00 63400.00 2620000.00 140000.00 175000.00 2840000.00 168000.00 67900.00 331000.00 384000.00 427000.00 1040000.00 61800.00 64000.00 115000.00 435000.00 537000.00 Stachydrine 75600000.00 36800000.00 86700000.00 30600000.00 20700000.00 131000000.00 66100000.00 13600000.00 241000000.00 2430000.00 101000000.00 87300000.00 35800000.00 92300000.00 37500000.00 1000000000.00 36900000.00 141000000.00 12700000.00 46600000.00 54100000.00 6110000.00 50800000.00 51600000.00 56500000.00 15200000.00 43900000.00 35300000.00 130000000.00 66800000.00 28800000.00 327000000.00 17300000.00 98600000.00 19500000.00 22400000.00 55400000.00 56500000.00 3950000.00 235000000.00 36500000.00 70400000.00 353000000.00 47800000.00 56800000.00 19600000.00 110000000.00 29500000.00 20500000.00 1170000.00 6100000.00 10900000.00 30300000.00 111000000.00 226000000.00 26300000.00 12000000.00 12100000.00 4740000.00 13600000.00 170000000.00 SUCCINATE 1070000.00 542000.00 1970000.00 158000.00 955000.00 2050000.00 2810000.00 126000.00 2000000.00 289000.00 343000.00 582000.00 1310000.00 343000.00 1870000.00 3570000.00 1610000.00 1450000.00 1350000.00 725000.00 2670000.00 483000.00 384000.00 2280000.00 874000.00 554000.00 1440000.00 1160000.00 703000.00 1030000.00 1210000.00 1920000.00 720000.00 371000.00 915000.00 555000.00 1760000.00 1150000.00 503000.00 2060000.00 154000.00 4640000.00 3000000.00 870000.00 1350000.00 1230000.00 1330000.00 1100000.00 1300000.00 94700.00 221000.00 266000.00 1520000.00 5670000.00 3560000.00 1620000.00 1170000.00 397000.00 635000.00 1170000.00 2440000.00 Sulcatol_R1 349000.00 379000.00 377000.00 366000.00 439000.00 329000.00 425000.00 379000.00 367000.00 444000.00 400000.00 409000.00 381000.00 362000.00 421000.00 340000.00 408000.00 369000.00 402000.00 405000.00 388000.00 388000.00 402000.00 388000.00 382000.00 510000.00 422000.00 416000.00 401000.00 393000.00 412000.00 418000.00 356000.00 410000.00 391000.00 452000.00 412000.00 419000.00 342000.00 397000.00 390000.00 460000.00 380000.00 460000.00 435000.00 429000.00 431000.00 442000.00 438000.00 405000.00 504000.00 506000.00 432000.00 529000.00 390000.00 485000.00 433000.00 424000.00 457000.00 509000.00 407000.00 Sulcatol_R2 55700.00 60000.00 61300.00 72000.00 94500.00 58300.00 71800.00 80800.00 86400.00 85800.00 76900.00 63200.00 64300.00 52400.00 76400.00 70600.00 40000.00 71300.00 65300.00 67500.00 61100.00 60600.00 59200.00 59500.00 68300.00 122000.00 71100.00 76600.00 61700.00 73500.00 58800.00 69800.00 64200.00 73800.00 59200.00 66700.00 71400.00 71200.00 70500.00 61000.00 73100.00 82700.00 63300.00 48300.00 94600.00 77000.00 67200.00 72600.00 62200.00 61500.00 78500.00 59900.00 67500.00 107000.00 67500.00 67300.00 55200.00 63200.00 73300.00 100000.00 65900.00 Tetrahydrothiophene-1-oxide 1060000.00 1390000.00 1840000.00 1790000.00 2410000.00 2330000.00 2140000.00 639000.00 2300000.00 469000.00 567000.00 2890000.00 1080000.00 1430000.00 1560000.00 1230000.00 2150000.00 1940000.00 1310000.00 1320000.00 1860000.00 1180000.00 1970000.00 1960000.00 976000.00 1400000.00 1420000.00 1470000.00 1240000.00 1680000.00 1590000.00 1760000.00 2280000.00 1430000.00 2670000.00 1630000.00 1810000.00 1910000.00 853000.00 2340000.00 1500000.00 2620000.00 1740000.00 509000.00 3180000.00 1050000.00 1430000.00 1170000.00 1360000.00 1090000.00 1510000.00 1220000.00 1580000.00 2850000.00 2020000.00 1630000.00 1520000.00 1210000.00 1390000.00 1740000.00 1810000.00 Texanol 165000.00 218000.00 166000.00 172000.00 244000.00 190000.00 209000.00 200000.00 172000.00 224000.00 226000.00 169000.00 190000.00 164000.00 230000.00 169000.00 199000.00 179000.00 180000.00 223000.00 188000.00 192000.00 174000.00 180000.00 202000.00 241000.00 190000.00 214000.00 208000.00 227000.00 199000.00 201000.00 206000.00 183000.00 211000.00 260000.00 195000.00 240000.00 205000.00 225000.00 212000.00 231000.00 189000.00 262000.00 252000.00 226000.00 191000.00 234000.00 212000.00 204000.00 251000.00 286000.00 201000.00 268000.00 199000.00 233000.00 219000.00 272000.00 244000.00 232000.00 194000.00 THREONINE/HOMOSERINE 23700000.00 35200000.00 22600000.00 20300000.00 24700000.00 29500000.00 70900000.00 11000000.00 79400000.00 12400000.00 22500000.00 28800000.00 20600000.00 45800000.00 53100000.00 54100000.00 66500000.00 43600000.00 40000000.00 9520000.00 48600000.00 23200000.00 21900000.00 39700000.00 16400000.00 24400000.00 25200000.00 34300000.00 22200000.00 56200000.00 43300000.00 38000000.00 45300000.00 53700000.00 20400000.00 44500000.00 44500000.00 19200000.00 15500000.00 32700000.00 13400000.00 61700000.00 50900000.00 16200000.00 48700000.00 23000000.00 83600000.00 28100000.00 30800000.00 7780000.00 13600000.00 13400000.00 31200000.00 130000000.00 64600000.00 33300000.00 14900000.00 31900000.00 21100000.00 23100000.00 53000000.00 THYMINE 1400000.00 1290000.00 2560000.00 298000.00 1090000.00 3890000.00 11700000.00 1140000.00 7160000.00 895000.00 703000.00 1630000.00 1960000.00 1750000.00 2310000.00 3910000.00 3690000.00 2390000.00 1280000.00 231000.00 3710000.00 591000.00 977000.00 6250000.00 706000.00 431000.00 1110000.00 1700000.00 403000.00 6600000.00 1630000.00 1940000.00 1540000.00 994000.00 1720000.00 1730000.00 9230000.00 982000.00 206000.00 2510000.00 519000.00 12500000.00 3840000.00 795000.00 2940000.00 1210000.00 3530000.00 5740000.00 1330000.00 293000.00 277000.00 341000.00 878000.00 30900000.00 6260000.00 1680000.00 946000.00 1100000.00 883000.00 1030000.00 8940000.00 TRANS-CINNAMATE 403000.00 417000.00 381000.00 476000.00 424000.00 422000.00 480000.00 349000.00 464000.00 340000.00 438000.00 582000.00 458000.00 479000.00 417000.00 461000.00 458000.00 510000.00 375000.00 541000.00 472000.00 418000.00 558000.00 495000.00 398000.00 434000.00 407000.00 518000.00 334000.00 414000.00 491000.00 418000.00 383000.00 391000.00 578000.00 428000.00 527000.00 427000.00 331000.00 657000.00 434000.00 509000.00 458000.00 285000.00 483000.00 411000.00 556000.00 479000.00 442000.00 469000.00 555000.00 446000.00 447000.00 717000.00 622000.00 413000.00 477000.00 369000.00 454000.00 491000.00 576000.00 Triethanolamine 10300000.00 5850000.00 5520000.00 5150000.00 14700000.00 6040000.00 4550000.00 5270000.00 6460000.00 7990000.00 3830000.00 4160000.00 3390000.00 23800000.00 2530000.00 4120000.00 19300000.00 7090000.00 2280000.00 10100000.00 56000000.00 17600000.00 9450000.00 3410000.00 4260000.00 7310000.00 4980000.00 20900000.00 5370000.00 5900000.00 9800000.00 6210000.00 319000000.00 10500000.00 70800000.00 179000000.00 3390000.00 8870000.00 4600000.00 5320000.00 4900000.00 9220000.00 6600000.00 3180000.00 4900000.00 7030000.00 10400000.00 6830000.00 8340000.00 7510000.00 31300000.00 3550000.00 3920000.00 6340000.00 3810000.00 7200000.00 4490000.00 221000000.00 5710000.00 9520000.00 4660000.00 Triethyl phosphate 5640000.00 5280000.00 5470000.00 5520000.00 5630000.00 5210000.00 5500000.00 5650000.00 5300000.00 5870000.00 5380000.00 5660000.00 5740000.00 5200000.00 5810000.00 5190000.00 5210000.00 5390000.00 5740000.00 5590000.00 5280000.00 5420000.00 5760000.00 5530000.00 5770000.00 6440000.00 5510000.00 5680000.00 5760000.00 5870000.00 5760000.00 5810000.00 5750000.00 5750000.00 5630000.00 5870000.00 5570000.00 5720000.00 5650000.00 5610000.00 5720000.00 5660000.00 5210000.00 6350000.00 5610000.00 5760000.00 5490000.00 5830000.00 5940000.00 5750000.00 5660000.00 5970000.00 5860000.00 5900000.00 5630000.00 5810000.00 5800000.00 5480000.00 6020000.00 5780000.00 5780000.00 Tryptophan 12500000.00 11800000.00 20200000.00 6000000.00 10400000.00 35500000.00 17700000.00 8390000.00 21500000.00 8630000.00 10300000.00 16000000.00 11700000.00 11700000.00 16300000.00 20500000.00 23900000.00 13500000.00 11800000.00 8420000.00 11400000.00 7450000.00 13800000.00 13700000.00 8340000.00 6940000.00 13700000.00 12900000.00 10000000.00 26500000.00 11900000.00 12200000.00 7050000.00 15400000.00 10100000.00 14700000.00 32100000.00 7900000.00 4600000.00 20600000.00 6480000.00 52800000.00 20600000.00 13700000.00 10500000.00 11200000.00 15900000.00 17500000.00 12500000.00 7530000.00 11300000.00 8430000.00 13700000.00 61100000.00 15500000.00 17800000.00 14100000.00 13000000.00 15400000.00 18800000.00 20100000.00 Tryptophan-2,3,3-D3 198000000.00 321000000.00 415000000.00 176000000.00 269000000.00 445000000.00 337000000.00 162000000.00 376000000.00 114000000.00 116000000.00 449000000.00 169000000.00 201000000.00 224000000.00 268000000.00 572000000.00 251000000.00 243000000.00 236000000.00 204000000.00 213000000.00 386000000.00 185000000.00 133000000.00 226000000.00 348000000.00 282000000.00 276000000.00 383000000.00 222000000.00 233000000.00 122000000.00 291000000.00 256000000.00 317000000.00 297000000.00 215000000.00 101000000.00 253000000.00 175000000.00 668000000.00 313000000.00 111000000.00 241000000.00 248000000.00 227000000.00 227000000.00 313000000.00 221000000.00 402000000.00 270000000.00 341000000.00 594000000.00 253000000.00 390000000.00 375000000.00 201000000.00 239000000.00 440000000.00 329000000.00 URACIL 15200000.00 14700000.00 34700000.00 1240000.00 9420000.00 44800000.00 60700000.00 21400000.00 62400000.00 5820000.00 11500000.00 20400000.00 20500000.00 14200000.00 36600000.00 48900000.00 40000000.00 18900000.00 14200000.00 2580000.00 41600000.00 2730000.00 10600000.00 44800000.00 12700000.00 2600000.00 13700000.00 18900000.00 5790000.00 51900000.00 16100000.00 18800000.00 21900000.00 7130000.00 11200000.00 16500000.00 80400000.00 9990000.00 2920000.00 44100000.00 9970000.00 84900000.00 40500000.00 8850000.00 25000000.00 8880000.00 36700000.00 34200000.00 17600000.00 2120000.00 2600000.00 4500000.00 15600000.00 146000000.00 53700000.00 16000000.00 14200000.00 7710000.00 5710000.00 8980000.00 55900000.00 URATE 730000.00 1950000.00 5540000.00 2810000.00 1090000.00 73000000.00 6110000.00 4280000.00 9490000.00 3520000.00 3720000.00 9440000.00 1110000.00 3380000.00 5990000.00 7050000.00 3500000.00 6340000.00 6930000.00 2840000.00 2740000.00 3750000.00 2180000.00 5600000.00 5670000.00 1430000.00 5960000.00 3780000.00 845000.00 5060000.00 6110000.00 6950000.00 3850000.00 1240000.00 2440000.00 6540000.00 3050000.00 836000.00 1900000.00 9110000.00 3380000.00 3970000.00 8410000.00 1880000.00 2340000.00 333000.00 3460000.00 5020000.00 4930000.00 3440000.00 1300000.00 1580000.00 4250000.00 8680000.00 5780000.00 9580000.00 6250000.00 2250000.00 11000000.00 4250000.00 13000000.00 UROCANATE 7030000.00 1890000.00 10200000.00 4010000.00 7370000.00 65100000.00 15400000.00 1130000.00 22100000.00 1680000.00 2670000.00 11100000.00 8190000.00 3050000.00 7420000.00 10400000.00 14300000.00 11200000.00 3010000.00 3340000.00 2460000.00 5190000.00 5500000.00 15900000.00 4730000.00 3700000.00 5970000.00 8200000.00 3370000.00 5540000.00 7860000.00 19100000.00 7490000.00 2690000.00 6510000.00 3350000.00 13900000.00 7770000.00 2210000.00 25500000.00 1790000.00 22100000.00 23400000.00 10300000.00 9040000.00 5140000.00 10000000.00 18700000.00 9100000.00 2110000.00 1520000.00 4080000.00 12100000.00 14100000.00 41400000.00 6290000.00 9950000.00 2700000.00 6660000.00 5320000.00 6170000.00 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID mass spectrum 1,2-Benzisothiazolin-3-one 9.93 17520 152.0163 ADENINE 1.42 190 136.0618 ADENOSINE 5.66 60961 268.1038 ALANINE/SARCOSINE 0.71 90.0552 Allopurinol 6.08 2094 137.0456 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R1 0.84 162.0761 ALPHA-AMINOADIPATE/N-METHYL-L-GLUTAMATE_R2 1.05 162.0761 ANTHRANILATE/4-AMINOBENZOATE 7.96 138.0549 ASPARTATE 0.7 5960 134.0446 BETAINE 0.79 247 118.0862 BOC-D-Phenylalanine 11.41 637610 166.0859 BOC-L-Tyrosine 10 117439 182.0811 BUTYROBETAINE 1.23 725 C01181 146.1174 Caffeine-D3 7.88 13001298 198.1066 Camphor 9.72 2537 153.1272 Choline 0.82 305 104.1069 CITRAMALATE 2.2 1081 171.0263 CITRATE 1.86 311 215.0165 CITRULLINE 0.76 9750 176.1028 CREATINE 0.89 586 132.0765 Creatine-D3 0.88 135.0952 Cyclic-ADP Ribose 3.23 123847 542.0677 CYTIDINE 1.54 6175 244.0928 CYTOSINE 0.85 597 112.0504 DEOXYURIDINE 4.38 13712 251.0636 Dibutyl phthalate 14.7 3026 279.158 Dicyclohexyl phthalate 15.65 6777 331.1899 DIETHANOLAMINE 0.73 8113 106.0861 DIHYDROXYACETONE PHOSPHATE 0.72 668 171.0052 Diphenylamine 13.67 11487 170.0965 Dipropylene glycol 6.46 6510 157.0835 Dipropyleneglycol dibenzoate 14.58 89272 343.1525 DOPAMINE 3.04 681 154.0853 D-Ribose 0.91 10975657 173.0421 Formyl-5-hydroxykynurenamine 11.13 440743 209.092 Formylkynurenine 10.66 910 237.0864 Garcinia lactone dibutyl ester 8.63 325.1252 Glutathione Disulfide 3.88 65359 307.0832 GLYCEROL 0.77 753 115.0367 Glycerophosphocholine 0.75 71920 258.1097 GLYCINE 0.8 750 76.0393 Glycyl-L-leucine_R1 6.79 92843 189.1229 Glycyl-L-leucine_R2 6.48 92843 189.123 GUANINE 1.44 764 152.0564 HEXOSE-6-PHOSPHATE 0.73 261.037 HEXOSE-DISACCHARIDE 0.79 365.1043 HISTAMINE 0.72 774 112.0864 HYPOXANTHINE 1.97 790 137.0456 Isobutyrylcarnitine 7.41 10177002 232.1544 Isocytosine 1.55 66950 112.0504 Isovalerylcarnitine 7.9 169235 246.1695 L-(+)-Lactic Acid 0.93 612 91.0392 L-2-PHOSPHOGLYCERIC ACID 0.8 439278 186.9995 L-CARNITINE 0.94 10917 162.1123 Leu Pro_R1 7.3 229.1543 Leu Pro_R2 7.13 229.1543 L-GLUTAMINE 0.71 5961 147.0761 L-Isoleucine 2.18 6306 132.1017 L-LEUCINE 2.48 857 132.1017 L-Leucine 13C6 2.49 138.1217 L-Leucine-D10 2.45 16213587 142.1646 L-METHIONINE 1.37 6137 150.0582 L-Phenylalanine 13C6 6.23 172.106 L-PROLINE 0.84 145742 116.0706 L-SERINE 0.75 5951 106.0499 L-VALINE/5-AMINOPENTANOATE/L-NORVALINE 1.1 118.0862 LysoPC (16:0) 13.45 460602 496.3404 LysoPC (18:0) 14.74 524.3716 LysoPC (18:1) 13.63 522.356 LysoPC (18:2) 13 520.3406 LysoPE (18:0) 14.48 482.3228 Methionine Sulfoxide 0.76 847 166.0531 METHYL BETA-D-GALACTOSIDE 1.02 94214 217.068 METHYL JASMONATE 11.66 5281929 225.148 Monobutyl phthalate 12.39 8575 223.0963 N1-Methyl-2-pyridone-5-carboxamide 5.2 69698 153.0652 N1-Methyl-4-pyridone-5-carboxamide 4.88 440810 153.0654 N-Acetyl-Arginine 1.55 67427 217.1296 N-ACETYL-DL-GLUTAMIC ACID 2.14 185 190.0711 N-ACETYL-L-ASPARTIC ACID_R1 1.62 65065 176.0552 N-ACETYL-L-ASPARTIC ACID_R2 1.44 65065 176.0552 N-ACETYLNEURAMINATE 0.79 439197 310.1118 N-ACETYLPUTRESCINE 1.1 122356 131.1179 N-ALPHA-ACETYL-L-LYSINE 1.23 92907 189.1227 N-BOC-L-Aspartic Acid 8.5 99718 134.0447 N-BOC-L-tert-Leucine 10.87 2734668 132.1017 N-BOC-L-Tryptophan_R1 11.44 205.0967 N-BOC-L-Tryptophan_R2 11.44 327.1315 N-Butylbenzenesulfonamide 11.88 19241 214.0894 NEPSILON,NEPSILON,NEPSILON-TRIMETHYLLYSINE 0.91 440120 189.1598 N-METHYL-D-ASPARTIC ACID 0.76 22880 148.0605 Norephedrine_R1 6.71 26934 152.107 Norephedrine_R2 6.53 26934 152.107 Norephedrine_R3 6.4 26934 152.107 Orthophosphate 0.71 1061 98.9843 Palmitoleic acid 14.17 445638 255.2311 Pantothenic Acid 6.61 6613 220.1174 PEG n5 7.06 62551 261.131 PHENETHYLAMINE 6.84 1001 122.0962 Phenylalanine 6.23 6140 166.0859 PHOSPHO(ENOL)PYRUVIC ACID 0.9 1005 168.9894 PHOSPHOCHOLINE 0.71 1014 184.0729 PICOLINIC ACID 1.31 1018 124.0392 PIPECOLATE/L-PIPECOLIC ACID 1.21 439227 130.0861 Proprionylcarnitine_R1 6.44 107738 218.1381 Proprionylcarnitine_R2 6.69 107738 218.1382 PYRIDOXAL 1.85 1050 168.0655 SALICYLAMIDE 8.26 5147 138.0546 Salsolinol 4.83 91588 180.1019 SN-GLYCEROL 3-PHOSPHATE 0.72 439162 173.0207 Sphingosine (d18:1) 13.6 5280335 300.2896 Stachydrine 1.01 115244 144.102 SUCCINATE 2.24 1110 141.0155 Sulcatol_R1 8.96 20745 129.1271 Sulcatol_R2 9.09 20745 129.1272 Tetrahydrothiophene-1-oxide 2.24 1128 105.037 Texanol 12.55 6490 217.1798 THREONINE/HOMOSERINE 0.72 120.0654 THYMINE 3.21 1135 127.0503 TRANS-CINNAMATE 9.75 444539 149.0594 Triethanolamine 0.75 7618 150.112 Triethyl phosphate 9.32 6535 183.0783 Tryptophan 7.63 6305 205.0968 Tryptophan-2,3,3-D3 7.63 208.1162 URACIL 1.35 1174 113.0346 URATE 1.77 1175 169.0357 UROCANATE 1.92 736715 139.0501 METABOLITES_END #END