#METABOLOMICS WORKBENCH amitch_20170112_112016 DATATRACK_ID:819 STUDY_ID:ST000583 ANALYSIS_ID:AN000895 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 NEGATIVE MS:MS_RESULTS_FILE ST000583_AN000895_Results.txt #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak Height MS_METABOLITE_DATA_START Samples G1_10 G1_6 G1_9 G2_6 G1_7 G2_7 G3_7 G3_6 G3_8 G2_8 G2_9 G2_10 G3_9 G1_8 G4_9 G5_6 G4_6 G5_8 G3_10 G4_8 G4_7 G4_10 G5_10 G5_7 G7_7 G5_9 G6_6 G6_7 G6_9 G6_8 G7_8 G8_7 G7_6 G6_10 G8_6 G7_10 G8_8 G9_7 G10_7 G13_7 G8_10 G10_6 G9_6 G13_6 G13_9 G14_6 G7_9 G14_7 G15_7 G15_6 G12_6 G8_9 G14_8 G13_8 G16_6 G16_8 G11_6 G16_7 G15_8 G14_9 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: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: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: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: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: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: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: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-free | 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-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-active | time:12-weeks caries status:caries-free | time:baseline caries status:caries-active | time:12-weeks caries status:caries-active | time:baseline caries status:caries-active | time:baseline caries status:caries-active | 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: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-active | time:12-weeks caries status:caries-active | time:12-weeks 1,2-Benzisothiazolin-3-one 30200 88900 32100 30300 99100 38100 106000 94800 121000 38500 113000 35400 37600 56800 116000 31400 42600 118000 36600 45600 40600 99400 95600 153000 34000 96000 121000 44800 42500 41400 139000 27400 31800 32400 124000 91400 37800 105000 46500 28300 44200 38100 96000 36400 108000 130000 87300 128000 96700 97800 49300 42300 29700 101000 38100 45900 55500 51000 86200 34200 37500 ADENINE 18700000 5500000 5950000 17900000 45500000 65900000 12800000 13700000 30700000 46100000 13700000 8690000 37500000 29800000 7770000 13800000 11900000 17300000 15300000 50600000 21500000 9420000 27500000 26400000 32900000 7980000 19400000 27600000 20700000 14300000 8260000 27200000 6730000 24000000 21300000 16800000 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1940000 1790000 2220000 527000 2110000 350000 1680000 1130000 1160000 3480000 529000 813000 3870000 1440000 879000 1320000 1020000 XANTHINE 11400000 13600000 4010000 9050000 16000000 29800000 10100000 10600000 4730000 24200000 19600000 8920000 22300000 36400000 13700000 1830000 23000000 2100000 23800000 11000000 9920000 19500000 6230000 15500000 3180000 8870000 5890000 15800000 9940000 9610000 15800000 5920000 15200000 7770000 19500000 12800000 15800000 3760000 8960000 2660000 14100000 15100000 16500000 6520000 4230000 2850000 45200000 2540000 3950000 3360000 19000000 84100000 3520000 21500000 6530000 671000 36800000 1530000 6550000 9040000 29900000 Xylenesulfonate 108000 111000 160000 117000 122000 186000 75000 98800 84000 300000 239000 119000 165000 446000 109000 158000 179000 294000 528000 126000 247000 147000 125000 140000 129000 157000 128000 253000 292000 139000 401000 96000 2810000 213000 195000 417000 421000 892000 249000 105000 318000 415000 276000 105000 6910000 169000 422000 338000 1090000 166000 141000 466000 193000 442000 307000 169000 364000 164000 144000 2800000 236000 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 150.0018 ADENINE 1.44 190 134.0476 ADP 1.19 6022 426.0223 ALLANTOIN 0.81 204 157.0367 ALPHA-KETOGLUTARIC ACID 1.04 51 145.0145 ALPHA-KETOGLUTARIC ACID+2H 0.95 51 147.0298 ANTHRANILATE 7.96 227 136.0405 Arachidonic Acid (20:4) 15.95 444899 303.2327 ASPARTATE 0.70 83887 132.0304 BOC-L-Tyrosine_R1 10.00 206.0461 BOC-L-Tyrosine_R2 10.00 280.1188 C5-SUGAR ALCOHOL 0.80 151.0613 C6H12O6-HEXOSE/KETOSE/INOSITOL_R1 0.82 179.0560 C6H12O6-HEXOSE/KETOSE/INOSITOL_R2 0.98 179.0560 Caffeic Acid 9.28 689043 179.0355 CITRAMALATE 2.21 1081 147.0297 CITRATE 1.87 311 191.0206 CITRIC ACID-13C6 1.87 16217547 197.0399 CITRULLINE 0.79 9750 174.0884 CMP 1.02 6131 322.0448 CREATINE 0.89 586 130.0625 Creatine-D3 0.89 133.0813 Cyclic ADP-ribose 3.29 123847 540.0522 CYTIDINE 1.57 6175 242.0789 DEOXYURIDINE 4.41 13712 227.0681 D-GLUCURONIC ACID/D-GLUCURONOLACTONE/D-(+)-GALACTURONIC ACID 0.80 193.0357 DIHYDROXYACETONE PHOSPHATE 0.76 668 168.9909 Dinoterb (herbicide) 14.31 14994 239.0675 DISACCHARIDE (6C/6C)/2-alpha-D-glucosyl-D-glucose 0.77 377.0867 D-RIBOSE 5-PHOSPHATE/RIBULOSE 5-PHOSPHATE 0.77 229.0119 ETHYLMALONIC ACID 6.07 11756 131.0354 Fumaric Acid_R1 2.02 C00122 115.0036 Fumaric Acid_R2 1.90 C00122 115.0036 GLUCONIC ACID/D-GULONIC ACID GAMA-LACTONE 0.79 195.0508 GLUCOSE/FRUCTOSE 0.75 C00293/C01496 215.0335 GLUTARATE 4.65 743 131.0353 GLYCERIC ACID 0.82 439194 105.0192 GLYCEROL 2-PHOSPHATE/SN-GLYCEROL 3-PHOSPHATE 0.76 171.0069 GLYCOLATE 0.85 757 75.0083 GLYOXYLIC ACID 0.81 760 72.9926 GUANINE 1.45 764 150.0419 Guanosine 6.23 6802 282.0854 HIPPURATE 7.43 464 178.0513 HYPOXANTHINE 1.99 790 135.0304 ISOCITRIC ACID 1.19 1198 191.0198 L-2-PHOSPHOGLYCERIC ACID 0.79 439278 184.9861 LACTATE 1.21 612 89.0239 LACTATE-dimer 1.21 201.0387 L-CARNITINE 1.06 10917 196.0732 Leucine-D10 2.47 140.1504 L-GLUTAMIC ACID 0.78 33032 146.0463 L-GLUTAMINE_R1 0.80 5961 145.0619 L-GLUTAMINE_R2 0.95 5961 145.0619 Linoleic Acid (18:2) 16.20 5280450 279.2336 L-ISOLEUCINE_R1 2.45 6306 130.0874 L-ISOLEUCINE_R2 2.24 6306 130.0874 LL-2,6-DIAMINOHEPTANEDIOATE 0.81 439283 189.0884 L-Leucine-13C6 2.51 71309640 136.1075 L-METHIONINE 1.39 6137 148.0436 L-Phenylalanine-13C6 6.24 71309396 170.0923 L-SERINE_R1 0.70 5951 104.0353 L-SERINE_R2 0.82 5951 104.0353 L-TYROSINE 3.34 6057 180.0670 L-Tyrosine-13C6_R1 3.34 186.0864 L-Tyrosine-13C6_R2 3.20 186.0865 L-VALINE 1.12 6287 116.0719 LysoPC (18:1) 13.62 566.3471 LysoPE (16:0) 13.33 452.2791 LysoPE (18:0) 14.49 480.3112 LysoPE (18:1) 13.45 478.2961 LysoPE (20:4) 12.90 500.2782 MALATE 1.05 92824 133.0144 MALONATE 1.15 867 103.0034 Mannitol 0.80 6251 181.0715 Mono-(2-Ethylhexyl) Phthalate 13.53 20393 277.1455 Mono-(2-Ethylhexyl) Phthalate Dimer 13.45 20393 540.3316 Monobutyl phthalate 11.40 8575 221.0818 N-ACETYL-DL-GLUTAMIC ACID_R1 2.16 185 188.0569 N-ACETYL-DL-GLUTAMIC ACID_R2 2.33 185 188.0568 N-ACETYLGLYCINE 1.17 10972 116.0352 N-ACETYL-HEXOSAMINE 0.93 220.0824 N-ACETYL-L-ALANINE 2.19 88064 130.0511 N-ACETYL-L-ASPARTIC ACID_R1 1.64 65065 174.0405 N-ACETYL-L-ASPARTIC ACID_R2 1.42 65065 174.0405 N-ACETYL-L-LEUCINE 7.56 70912 172.0982 N-ACETYLNEURAMINATE 0.79 439197 308.0985 NALPHA-ACETYL-L-LYSINE 1.25 92907 187.1090 N-BOC-L-Aspartic Acid_R1 8.50 232.0824 N-BOC-L-Aspartic Acid_R2 8.50 158.0096 N-BOC-L-tert-Leucine_R1 10.87 156.0667 N-BOC-L-tert-Leucine_R2 10.87 230.1396 N-BOC-L-Tryptophan_R1 11.45 303.1352 N-BOC-L-Tryptophan_R2 11.45 229.0623 N-FORMYLGLYCINE 0.98 75606 102.0195 Nicotinamide ribotide 0.96 14180 379.0548 NICOTINATE 1.32 938 122.0251 N-METHYL-L-GLUTAMATE_R1 0.85 439377 160.0621 N-METHYL-L-GLUTAMATE_R2 1.06 439377 160.0620 Pantetheine 7.89 479 277.1228 P-Cresol Sulfate 8.57 4615423 187.0071 Propionic Acid-13C3 2.26 9877334 76.0389 PYRIDOXAL 1.88 1050 166.0511 QUINATE 0.82 6508 191.0566 Salicylic Acid-D4 9.95 46782907 141.0500 SARCOSINE/BETA-ALANINE 0.87 88.0401 SHIKIMATE 1.07 8742 173.0458 STACHYOSE 1.01 439531 665.2182 SUCCINATE_R1 2.26 1110 117.0195 SUCCINATE_R2 2.15 1110 117.0195 SUCCINIC ACID-13C4 2.26 16213533 121.0325 Sulfoacetaldehyde 0.75 160226 122.9760 TARTARIC ACID 0.82 444305 149.0092 TAURINE 0.71 1123 124.0074 THREONINE/HOMOSERINE 0.77 118.0510 THYMINE 3.23 1135 125.0358 Tryptophan 7.63 6305 203.0832 Tryptophan-2,3,3-D3 7.63 206.1014 URACIL 1.35 1174 111.0202 URATE 1.80 1175 167.0214 URIDINE 2.77 6029 243.0623 UROCANATE 1.95 736715 137.0354 XANTHINE 2.44 1188 151.0264 Xylenesulfonate 8.13 11868 185.0280 METABOLITES_END #END