#METABOLOMICS WORKBENCH Asaelr_20250311_132200 DATATRACK_ID:5718 STUDY_ID:ST003789 ANALYSIS_ID:AN006228 PROJECT_ID:PR002366 VERSION 1 CREATED_ON March 11, 2025, 3:09 pm #PROJECT PR:PROJECT_TITLE Lack of consistent effect of dietary fiber on immune checkpoint blockade PR:PROJECT_TITLE efficacy across diverse murine tumor models PR:PROJECT_SUMMARY Immune checkpoint blockade (ICB) has transformed cancer treatment, but success PR:PROJECT_SUMMARY rates remain limited. Recent research suggests dietary fiber enhances ICB PR:PROJECT_SUMMARY response in mice and patients through microbiome-dependent mechanisms. Yet, the PR:PROJECT_SUMMARY robustness of this effect across cancer types and dietary contexts remains PR:PROJECT_SUMMARY unclear. Specifically, prior literature compared grain-based chow (high fiber) PR:PROJECT_SUMMARY to low-fiber purified diet, but these diets differ also on other dimensions PR:PROJECT_SUMMARY including phytochemicals. Here we investigated, in mice fed grain-based chow or PR:PROJECT_SUMMARY purified diets with differing quantities of isolated fibers (cellulose and PR:PROJECT_SUMMARY inulin), the gut microbiome, metabolite levels and ICB activity in multiple PR:PROJECT_SUMMARY tumor models. Isolated fibers shifted multiple microbial taxa toward chow-like PR:PROJECT_SUMMARY levels, although diet-type (chow vs. purified) had a stronger impact on PR:PROJECT_SUMMARY gut-microbiome composition. Metabolomic profiles were relatively similar between PR:PROJECT_SUMMARY mice fed high- and low-fiber purified diets, but differed massively between mice PR:PROJECT_SUMMARY fed purified diets or chow, identifying the factor as diet type, independent of PR:PROJECT_SUMMARY fiber. Tumor growth studies in multiple murine models revealed that fiber has a PR:PROJECT_SUMMARY weaker impact on ICB (anti-PD-1) efficacy than previously reported. While diet PR:PROJECT_SUMMARY impacted ICB activity in some models, the effect was not directionally PR:PROJECT_SUMMARY consistent. In no model did we observe the pattern expected if fiber controlled PR:PROJECT_SUMMARY ICB efficacy: strong efficacy in both chow and high-fiber purified diet but low PR:PROJECT_SUMMARY efficacy in low-fiber purified diet. Thus, dietary fiber appears to have limited PR:PROJECT_SUMMARY or inconsistent effect on ICB efficacy in mouse models, and other dietary PR:PROJECT_SUMMARY factors that correlate with fiber intake may underlie the clinical correlations PR:PROJECT_SUMMARY between fiber consumption and immunotherapy outcomes. PR:INSTITUTE Princeton University PR:LAST_NAME Roichman PR:FIRST_NAME Asael PR:ADDRESS Lewis-Sigler Institute for Integrative Genomics Princeton University Carl Icahn PR:ADDRESS Laboratory, Washington Road Princeton, NJ 08544 PR:EMAIL asael100@gmail.com PR:PHONE 9084101710 PR:PUBLICATIONS Lack of consistent effect of dietary fiber on immune checkpoint blockade PR:PUBLICATIONS efficacy across diverse murine tumor models #STUDY ST:STUDY_TITLE Serum metabolomics ST:STUDY_SUMMARY Immune checkpoint blockade (ICB) has transformed cancer treatment, but success ST:STUDY_SUMMARY rates remain limited. Recent research suggests dietary fiber enhances ICB ST:STUDY_SUMMARY response in mice and patients through microbiome-dependent mechanisms. Yet, the ST:STUDY_SUMMARY robustness of this effect across cancer types and dietary contexts remains ST:STUDY_SUMMARY unclear. Specifically, prior literature compared grain-based chow (high fiber) ST:STUDY_SUMMARY to low-fiber purified diet, but these diets differ also on other dimensions ST:STUDY_SUMMARY including phytochemicals. Here we investigated, in mice fed grain-based chow or ST:STUDY_SUMMARY purified diets with differing quantities of isolated fibers (cellulose and ST:STUDY_SUMMARY inulin), the gut microbiome, metabolite levels and ICB activity in multiple ST:STUDY_SUMMARY tumor models. Isolated fibers shifted multiple microbial taxa toward chow-like ST:STUDY_SUMMARY levels, although diet-type (chow vs. purified) had a stronger impact on ST:STUDY_SUMMARY gut-microbiome composition. Metabolomic profiles were relatively similar between ST:STUDY_SUMMARY mice fed high- and low-fiber purified diets, but differed massively between mice ST:STUDY_SUMMARY fed purified diets or chow, identifying the factor as diet type, independent of ST:STUDY_SUMMARY fiber. Tumor growth studies in multiple murine models revealed that fiber has a ST:STUDY_SUMMARY weaker impact on ICB (anti-PD-1) efficacy than previously reported. While diet ST:STUDY_SUMMARY impacted ICB activity in some models, the effect was not directionally ST:STUDY_SUMMARY consistent. In no model did we observe the pattern expected if fiber controlled ST:STUDY_SUMMARY ICB efficacy: strong efficacy in both chow and high-fiber purified diet but low ST:STUDY_SUMMARY efficacy in low-fiber purified diet. Thus, dietary fiber appears to have limited ST:STUDY_SUMMARY or inconsistent effect on ICB efficacy in mouse models, and other dietary ST:STUDY_SUMMARY factors that correlate with fiber intake may underlie the clinical correlations ST:STUDY_SUMMARY between fiber consumption and immunotherapy outcomes. ST:INSTITUTE Princeton University ST:LAST_NAME Roichman ST:FIRST_NAME Asael ST:ADDRESS Lewis-Sigler Institute for Integrative Genomics Princeton University Carl Icahn ST:ADDRESS Laboratory, Washington Road Princeton, NJ 08544 ST:EMAIL asael100@gmail.com ST:PHONE 9084101710 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:GENOTYPE_STRAIN WT C57BL/6J (Jax #000664) SU:GENDER Female SU:ANIMAL_FEED Chow or low and high-fiber purified diets SU:ANIMAL_WATER RO water #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 2 Sample source:Serum | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=2.MZXML SUBJECT_SAMPLE_FACTORS - 4 Sample source:Serum | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=4.MZXML SUBJECT_SAMPLE_FACTORS - 6 Sample source:Serum | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=6.MZXML SUBJECT_SAMPLE_FACTORS - 7 Sample source:Serum | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=7.MZXML SUBJECT_SAMPLE_FACTORS - 9 Sample source:Serum | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=9.MZXML SUBJECT_SAMPLE_FACTORS - 12 Sample source:Serum | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=12.MZXML SUBJECT_SAMPLE_FACTORS - 14 Sample source:Serum | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=14.MZXML SUBJECT_SAMPLE_FACTORS - 22 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=22.MZXML SUBJECT_SAMPLE_FACTORS - 23 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=23.MZXML SUBJECT_SAMPLE_FACTORS - 24 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=24.MZXML SUBJECT_SAMPLE_FACTORS - 26 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=26.MZXML SUBJECT_SAMPLE_FACTORS - 27 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=27.MZXML SUBJECT_SAMPLE_FACTORS - 28 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=28.MZXML SUBJECT_SAMPLE_FACTORS - 29 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=29.MZXML SUBJECT_SAMPLE_FACTORS - 30 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=30.MZXML SUBJECT_SAMPLE_FACTORS - 32 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=32.MZXML SUBJECT_SAMPLE_FACTORS - 33 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=33.MZXML SUBJECT_SAMPLE_FACTORS - 37 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=37.MZXML SUBJECT_SAMPLE_FACTORS - 40 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=40.MZXML SUBJECT_SAMPLE_FACTORS - 41 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=41.MZXML SUBJECT_SAMPLE_FACTORS - 43 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=43.MZXML SUBJECT_SAMPLE_FACTORS - 44 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=44.MZXML SUBJECT_SAMPLE_FACTORS - 45 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=45.MZXML SUBJECT_SAMPLE_FACTORS - 46 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=46.MZXML SUBJECT_SAMPLE_FACTORS - 49 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=49.MZXML SUBJECT_SAMPLE_FACTORS - 50 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=50.MZXML SUBJECT_SAMPLE_FACTORS - 52 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=52.MZXML SUBJECT_SAMPLE_FACTORS - 55 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=55.MZXML SUBJECT_SAMPLE_FACTORS - 56 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=56.MZXML SUBJECT_SAMPLE_FACTORS - 57 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=57.MZXML SUBJECT_SAMPLE_FACTORS - 60 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=60.MZXML SUBJECT_SAMPLE_FACTORS - 61 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=61.MZXML SUBJECT_SAMPLE_FACTORS - 63 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=63.MZXML SUBJECT_SAMPLE_FACTORS - 65 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=65.MZXML SUBJECT_SAMPLE_FACTORS - 71 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=71.MZXML SUBJECT_SAMPLE_FACTORS - 72 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=72.MZXML SUBJECT_SAMPLE_FACTORS - 73 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=73.MZXML SUBJECT_SAMPLE_FACTORS - 75 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=75.MZXML SUBJECT_SAMPLE_FACTORS - 78 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=78.MZXML SUBJECT_SAMPLE_FACTORS - 79 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=79.MZXML SUBJECT_SAMPLE_FACTORS - 80 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=80.MZXML SUBJECT_SAMPLE_FACTORS - 83 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=83.MZXML SUBJECT_SAMPLE_FACTORS - 86 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=86.MZXML SUBJECT_SAMPLE_FACTORS - 88 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=88.MZXML SUBJECT_SAMPLE_FACTORS - 89 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=89.MZXML SUBJECT_SAMPLE_FACTORS - 90 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=90.MZXML #COLLECTION CO:COLLECTION_SUMMARY Blood was collected by tail snip in ad lib fed mice around 9am, the day after CO:COLLECTION_SUMMARY the sixth dose of anti-PD-1 or isotype control. Blood was centrifuged at 10,000 CO:COLLECTION_SUMMARY g, 4°C for 10 min. Serum was isolated from the supernatant and stored at -80°C CO:COLLECTION_SUMMARY until further analysis. CO:SAMPLE_TYPE Serum CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Mice were randomized and assigned to treatment groups when the average tumor TR:TREATMENT_SUMMARY volume reached 40-100 mm3. Mice were dosed with 100ug of anti-PD-1 (BE0273, TR:TREATMENT_SUMMARY clone 29F.1A12, BioXcell) or isotype control (BE0089, Rat IgG2a, BioXcell). This TR:TREATMENT_SUMMARY was administered as a 100 µl intraperitoneal injection, diluted in InVivoPure TR:TREATMENT_SUMMARY pH 7.0 Dilution Buffer (IP0070, BioXcell) for Anti-PD-1 or InVivoPure pH 6.5 TR:TREATMENT_SUMMARY Dilution Buffer (IP0065, BioXcell) for the IgG2a isotype control. Mice were TR:TREATMENT_SUMMARY dosed every 3 days for a total of 8 doses. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 2.5 µL of serum was added into 80 µl of ice-cold methanol and stored in -80°C SP:SAMPLEPREP_SUMMARY for at least 30min. Samples were centrifuged at max speed (21,380 g), 4°C for SP:SAMPLEPREP_SUMMARY 20 min. Supernatants were collected for LC-MS analysis. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Metabolites were separated by hydrophilic interaction liquid chromatography CH:CHROMATOGRAPHY_SUMMARY (HILIC) with an XBridge BEH Amide column (2.1 mm × 150 mm, 2.5 μm CH:CHROMATOGRAPHY_SUMMARY particle size; Waters, 196006724). The column temperature was set at 25°C. CH:CHROMATOGRAPHY_SUMMARY Solvent A was 95 vol% H2O 5 vol% acetonitrile (with 20 mM ammonium acetate, CH:CHROMATOGRAPHY_SUMMARY 20 mM ammonium hydroxide, pH 9.4). Solvent B was acetonitrile. Flow rate was CH:CHROMATOGRAPHY_SUMMARY 0.15 mL/min. The LC gradient was: 0-2min, 90% B; 3-7min, 75% B; 8-9 min, 70% B; CH:CHROMATOGRAPHY_SUMMARY 10-12 min, 50% B; 13-14 min, 25% B; 16-20.5 min, 0.5% B; 21-25 min, 90%. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME XBridge BEH Amide (2.1 mm × 150 mm, 2.5 μm particle size; Waters, CH:COLUMN_NAME 196006724) CH:SOLVENT_A 95 vol% H2O 5 vol% acetonitrile (with 20 mM ammonium acetate, 20 mM ammonium CH:SOLVENT_A hydroxide, pH 9.4) CH:SOLVENT_B acetonitrile CH:FLOW_GRADIENT 0-2min, 90% B; 3-7min, 75% B; 8-9 min, 70% B; 10-12 min, 50% B; 13-14 min, 25% CH:FLOW_GRADIENT B; 16-20.5 min, 0.5% B; 21-25 min, 90%. CH:FLOW_RATE 0.15 mL/min CH:COLUMN_TEMPERATURE 25°C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Orbitrap Exploris 480 MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS MS analysis was performed on Thermo Fisher’s Orbitrap Exploris 480 mass MS:MS_COMMENTS spectrometer, with injection volume of 5-10µl. Two scans were performed, in MS:MS_COMMENTS negative mode (m/z of 70-1000) and positive mode (m/z of 119-1000), MS:MS_COMMENTS respectively, with resolution of 120,000, AGC target of 1000% and max injection MS:MS_COMMENTS time of 500 ms. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Ion intensity MS_METABOLITE_DATA_START Samples 2 4 6 7 9 12 14 22 23 24 26 27 28 29 30 32 33 37 40 41 43 44 45 46 49 50 52 55 56 57 60 61 63 65 71 72 73 75 78 79 80 83 86 88 89 90 Factors Sample source:Serum | Diet:Chow | Treatment:isotype control Sample source:Serum | Diet:Chow | Treatment:isotype control Sample source:Serum | Diet:Chow | Treatment:isotype control Sample source:Serum | Diet:Chow | Treatment:isotype control Sample source:Serum | Diet:Chow | Treatment:isotype control Sample source:Serum | Diet:Chow | Treatment:isotype control Sample source:Serum | Diet:Chow | Treatment:isotype control Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 Sample source:Serum | Diet:Chow | Treatment:anti-PD-1 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Serum | Diet:HC_In8 | Treatment:anti-PD-1 1-(4-Hydroxyphenyl)piperidin-2-one 95039.02 36342.88 77309.96 50488.88 28548.01 34751.82 152034.55 136166.14 80762.21 102827.59 169117.05 170378.64 83234.96 100688.59 94641.46 69389.6 55115.52 34386.89 114650.88 93400.34 106826.84 98308.91 122524.34 101111.59 93436.71 54428.31 77857.98 129542.75 120528.13 93848.91 108995.62 102560.27 151652.19 93340.16 83889.27 55218.82 84380.37 43754.67 36141.94 70710.56 75312.12 52638.36 46289.21 91028.03 79650.73 26745.47 1_6-anhydro-b-D-Glucose 57968.98 48780.78 57591.03 48500.03 64269.67 37825.96 58071.67 83055.75 71006.48 69306.32 55100.71 60219.68 72132.43 65824.52 65515.05 7768.49 9964.5 7812.62 10670.85 10170.45 11515.14 6915.67 11858.75 11574.96 7068.41 10938.04 9658.41 7296.64 9315.15 13948.37 8787.35 6391.95 15724.56 7669.4 12442.92 15075.09 9019.53 6862.28 5365.74 9894.36 13923.12 12366.54 7833.23 10997.14 9885.93 10391.44 10-hydroxy-2E-decenoic acid 481007.22 303428.5 374186.91 375792.75 176214.08 346862.44 445535.72 467142.53 295998.91 580277.06 510010.03 487272.22 286591.53 384008 371812.91 219241.92 282497.41 365874.28 454747.75 293411.47 306529.91 341167.12 412108.5 367967.41 396861.09 565291.44 932714.06 675322.25 445137 502515.25 465180 379869.72 435588.66 287729.66 225118.75 525196.12 518227.09 250577.23 249598.31 304186.59 180392.94 183854.39 130067.38 162690.83 149884.94 134273.05 11-deoxy-PGE1 22129.41 20847.02 24130.68 21004.78 17098.43 17314.64 46924.59 28734.85 25404.63 40629.75 19498.92 29501.6 27596.24 29683.62 23832.28 37194.09 36185.87 26275.03 22352.01 28802.96 41942.23 47595.27 40312.54 36517.82 30781.72 33474.29 26956.47 31378.11 36399.24 33891.47 49267.5 39301.36 36450.11 43561.5 31582.62 35381.69 18415.37 21228.81 13227.67 25200 43695.89 36765.77 27540.87 47229.21 41985.05 28815.87 13(S)-HpOTrE isomer 183471.33 147202.36 135004.23 269640.41 171883.02 216268.75 492548.38 150720.86 319344.09 284355.53 541180.44 188307.89 172193.19 164068.61 182318.95 238291.75 220180.38 330400.78 282491.72 280163.12 180792.23 382203.28 299462.47 362680.88 234721.98 207961.31 223843.08 302848.12 382220.53 239014.62 338939.75 350373.34 316974.25 320786 256887.77 406129.41 448800.38 317773.66 219824.7 369085.84 190848.31 248008.77 345116.66 201100.38 186162.98 81846.31 1-Oxo-14_17_20_23-tetraoxa-2-thiapentacosan-25-oic acid isomer 449687.12 577505.94 612247.88 502277 445798.62 136722.08 285630.41 182204.88 182166.06 255774.92 457996.88 216166.42 655230.5 315528.47 195334.86 192841.48 165340.48 816588.25 370920.72 526347.31 1559501.5 320338.81 317328.75 860186.31 1669527.38 129998.25 347843.62 550250.19 265613.84 155241.39 363856.84 172966.55 138196.66 133332.86 5481200 792012.44 2802385 112144.23 477241.22 394875.25 106874.28 152954.36 191447.81 418991.91 132051.44 109811.25 1-Tetradecanesulfonic acid 34655.39 70423.56 20686.48 18282.57 16018.09 7165.22 41165.82 15433.51 30252.81 16188.01 15914.28 12517.95 10925.12 11479.75 13622.65 11068.2 26067.46 20309.03 20083.51 35614.29 12731.8 17546.34 22913.68 9753.24 14543.21 12983.05 14476.25 22536.9 11718.8 13903.23 13984.53 6085.94 13720.62 9361.32 18407.81 22993.1 66724.05 28475.3 31916.18 44915.65 12202.99 36409.37 223150.19 27878.47 17716.72 16419.09 2',2'-Difluoro-2'-deoxyuridine 38609.86 42126.78 28220.29 21834.59 37812.58 63891.84 33607.96 41370.46 61580.98 48952.62 28521.79 32340.04 32649.01 38816.57 41958.97 43006.77 40074.21 50081.12 48580.96 49144.31 38822.05 35842.61 48846.36 34771.74 26250.94 49565.94 44880.76 57572.32 23979.6 37388.08 43458.68 28701.9 41260.45 44289.04 45320.27 37125.04 21955.02 34891.75 17263.78 42405 19207.34 28144.96 20344.43 64682.39 25475.35 25373.6 2_4-Dinitrophenylhydrazine isomer 7976852 4640498 7628934.5 7765214.5 6156930 10723741 12689893 9923710 7922804 15885440 6930884 7457002.5 9332736 13362911 12651096 7034218.5 11086699 5646960 9788383 11331197 6840771.5 8940436 7143417.5 2942709.75 6669468 8414701 4863205 11538175 15741577 7013144.5 9620991 4537052.5 7670185.5 8023413.5 7746098.5 8029144 11129851 8465283 6522712.5 7815236 10407557 7707801.5 6938250 7701218 7232050.5 4717708 2-aminobutyrate 30167.43 23311.8 31660.89 25409.74 25515.75 35726.89 35243.18 48917.29 47405.18 45202.74 45077.63 34756.89 37378.79 34151.98 48203.35 104084.15 89701.84 53631.5 82266.04 50984.46 45789.13 46616.29 68489.46 89723.46 47169.06 73749.87 117626.44 136211.33 52045.21 55648.39 85735.35 76652.78 62436.08 59853.01 54171.52 43994.46 86863.4 47429.77 32008.4 56931.51 53112.39 55826.09 49683.04 61534.68 62344.11 38264.46 2-dehydrogluconate 99475.91 93640.98 87064.82 65585.77 68921.43 115241.1 114319.16 106374.12 114859.48 145217.67 99836.96 94724.85 94143.78 133032.98 172716.59 94202.37 100800.07 74570.52 71559.62 62536.54 95022.85 102883.25 88124.9 99408.24 77807.38 96103.26 113651.18 144127.25 105547.32 82096.85 96098.73 87661.34 134107.75 100296.41 78707.31 115437.51 215266.7 84621.09 32841.14 70271.16 86275.77 108117.7 53197.06 109814.85 79929.86 52103.67 2-Deoxy-D-ribose 36374.86 36692.93 31305.97 36806.47 22266.07 20968.7 39140.24 32659.05 14491.42 43835.48 45367.85 43970.96 40338.72 39090.86 24324.35 27074.7 40705.43 41964.41 57241.4 37002.03 36553.18 39286.33 35125.66 46538.03 46104.47 35080.61 62474.29 66452.34 29915.12 12258.97 43389.45 47770.19 43299.57 34369.67 44403.39 41470.05 73334.71 28115.77 26918.79 42571.06 53612.19 33587.4 33102.09 49070.07 27334.86 31916.34 2-Hydroxydecanedioic acid 455325.34 293229.31 316572.88 232870.19 68933.98 343174.22 231195.2 657483.56 217015.06 256507.02 210625.25 333577.47 210584.06 365949.5 333194.03 63001.57 123042.59 185086.23 176924.27 91327.98 288669.22 165156.25 180536.7 215694.62 269361.34 611193.19 726896.25 351919.75 156053.55 395725.09 248248.2 152285.64 300975.81 126047.04 115871.96 220330.06 159477.83 70571.25 109475.63 147403.33 33484.68 31826.88 24447.89 27774.45 25368.21 36784.17 2-hydroxyglutarate 115891.56 116073.3 120242.09 74438.56 83781.11 108146.41 103956.01 120763.56 127006.96 188196.83 117010.3 102754.62 100343.99 140457.75 135841.59 120400.56 139256.42 103412.72 122763.09 78425.88 92920.09 137529.53 158791.11 125078.75 94321.35 109304.48 134311.2 159862.11 107382.98 108794.25 91013.81 142539.31 129361.77 121849.19 82960.63 92520.78 163160.62 93873.46 76264.35 112626.41 108696.81 90940.27 70655.28 149021.73 92904.1 83187.06 2-hydroxyhippuric acid 34174.74 35393.2 28208.88 21859.08 6444.23 21193.3 12302.12 25636.3 13065.78 40245.64 50905.67 39733.89 35008.84 68948.62 71866.91 17383.67 18667.31 17174.93 18364.34 9013.66 22888.97 38033.8 15959.75 23930.66 22260.77 6114.34 36840.36 22181.09 13226.77 26429.36 11973.15 43492.43 20729.69 20856.59 17012.91 64252.73 47501.11 24321.24 47699.64 9912.79 40244.07 90239.18 43849.84 14914.48 21128.65 5384.61 2-Hydroxyvaleric acid 2798276 2741472.75 2953896.25 2353752.75 2960050.25 3229720.25 2738216.75 2120071.5 3681046 3296822 2009364.88 2120123.25 2812371 2872964.75 3641678 4138478 8411089 6231862 7224530.5 3877423.75 4874043 5385198 5685177.5 3224485.25 3011911.25 4169694.75 3694522.75 8591501 3648142 4037780.75 3818258 4935585.5 3195243.25 7436650.5 5012144.5 3091715.75 3590216 3754276 2089025.38 9158066 5424158.5 3649807 2650527.5 11000540 5708422.5 5955045.5 2-Isopropylmalic acid 13305.11 15687.32 21444.79 18502.98 15546.39 13876.85 16429.75 17736.21 16740.95 21747.39 15342.71 19934.51 13071.05 46810.26 17503.48 12176.81 13365.34 11926.72 18948.43 22230.68 13258.52 15512.8 16989.45 13867.64 14813.87 14429.27 25303.51 14940.05 16339.59 14157.4 15202.26 62342.48 15278.61 14635.46 17675.3 18380.92 37111.25 18756.73 11121.99 17037.79 47035.07 14484.42 13699.73 16402.29 14071.92 19516.53 2-keto-isovalerate 4870262.5 3635184.75 4640030.5 2712448 2906545.25 4042741.25 4785150.5 6470292.5 4801176 5603029.5 3126993.25 4081737.25 4193415.25 4215533.5 4036799.25 4822672.5 4667908.5 4016437 4334110.5 4445255.5 4782935 6089522.5 4786466 4589850.5 4120158.25 4519486 4143848 4876654 5341254.5 6571326.5 4950287.5 5976124.5 6324094.5 5164194.5 3608104.25 5262942 4447930.5 3576415.25 3417331.25 4452345.5 5785136 4144219.25 2653961 5359986 4473200.5 2446413.75 2-Methylhippuric acid 1023579.56 1046381.5 1051990.12 668152.31 709752.19 706470.75 1323847.5 975042.69 929503.5 1397225.62 714244.44 942831.06 1032734.25 733628.94 1549824 337119.12 715387.19 553819.75 534974.94 612581.25 693730.69 814974.25 887648.44 390479.91 474114.91 515364.53 534912.25 370481.97 514889.59 620027 487498.88 638119.69 507578.34 334588.44 587483.19 347838 570483.19 501314.78 266718.66 422357.28 158888.38 339751.72 438490.28 252515.38 320158.84 215351.83 2-Nonenoic acid isomer 81720.77 83342.64 71070.7 69242.77 72714.26 67648.29 113503.48 95332.73 83513.41 131471.42 102039.16 101563.65 79835.29 67922.45 70749.91 89979.24 90434.62 78231.88 110720.59 106091.62 85035.6 117258.74 122902.75 120862.8 102586.91 103835.25 147460.78 106746.41 145102.36 135308.23 108786.87 91578.03 111513.88 108950.46 33229.27 111686.59 170740.23 90385.01 70476.04 104013.21 92108.51 110640.29 80895.42 91121.85 84609.96 24915.86 2-Oxoadipic acid 70914.01 64054.7 96134.71 32463.46 31841.51 59317.72 30086.23 56179.47 67573.17 52714.94 34902.86 50914.48 30733.75 46823.3 54925.29 54205.5 68134.04 37958.78 59306.57 43863.88 38724.99 118146.28 163502.44 40714.83 24017.23 34421.46 30586.01 25505.33 70678.61 64333.89 27591.25 74434.8 193568.52 37260.19 29488.75 44924.79 19766.84 49951.11 36613.96 41193.45 66839.62 29820.69 41610.5 59667.58 37118.83 36887.73 3-(Hexane-1-sulfinyl)-N-N-bis(2-hydroxyethyl)prop-2-enamide isomer 29842.76 18100.12 32513.88 21659.62 28334.94 33479.85 35739.59 38875.18 34749.46 48935.11 39816.21 33204.84 33230.44 36107.68 37654.32 39786.32 24314.33 13472.08 7187.36 15108.6 18310.54 25320.54 39569.83 26077.84 20124.52 24755.73 21797.66 27751.55 21069.47 32105.6 31122.19 28650.3 20032.03 20389.01 33648.61 36131.49 21895.84 30621.55 10554.15 16083.07 21431.26 14032.82 25225.17 32116.39 22379.29 13840.59 3-[2-(2H-1-3-Benzodioxol-5-yl)ethyl]-5-oxo-2-5-dihydro-1-2-3-oxadiazol-3-ium 289516.91 1064703 458669.25 251184.92 72066.68 22792.58 720458.75 554953.19 521697.75 39947.69 92194.75 199238.52 184804.88 235836.92 202294.58 205525.89 106917.31 195203.11 293806.34 98342.47 166237.5 189801.19 233055.25 127492.1 135722.64 154439.73 141352.61 166541.44 5150.08 63034.18 202133.7 94030.35 164531.45 146371.88 367949.84 97676.32 341042.41 204500.48 92393.23 95420.76 33549.36 61589.36 288933.91 95946.84 236381.8 116121.37 3-hydroxy-3-methyl-Glutaric acid 1491472.12 1345530.5 1427984.38 1155474.88 1194681 1420440.5 1557749.38 1450855 1552925 1951669.38 1331861 1446451.62 1250918.12 1537489.38 1577853 1341217.75 1526438.12 1296561.12 1512946.62 1434509.38 1360861.12 1675006 1577666.38 1555366.12 1476560.38 1469280.62 1440525.88 1847107.12 1874990.12 1524637.5 1667274.62 1783057.88 1789998 1626726.12 1086480.12 1417948.5 1943328 1311246.38 802921.5 1204738.88 1273341.12 1483702.88 971803.5 1698800.62 1314273.5 951429.81 3-hydroxybutyrate 827955.81 898571.81 674748.5 404086.28 518827.66 452099.16 729721 562657.06 513293.91 222456.7 362470.47 463320.97 482279.38 874616.56 844667.5 798739 659470 329974.53 413192.25 1583987 378591.38 1075557.5 638527.56 437298.22 820632 882602.94 2256736.25 349087.84 1921967.38 1170877.25 287537.22 239802.73 189944.7 624096.38 509632.28 1039978.06 1152807.88 554637.69 444154.84 795202.19 1584744.12 663956.44 1456452.5 1537918.38 658220.25 1258540.12 3-Hydroxypropionic Acid 8749260 5821849.5 9173783 5989886.5 7885720.5 5900322 5552237.5 6788334.5 6768058.5 5389712.5 7407526.5 4536562.5 12118136 10424959 3183624.75 7401291.5 10108373 7931576 5506845.5 8429468 7757168 8240637.5 10866060 8366240.5 6548994 8406679 8491023 6947846.5 7550787.5 6654001.5 11066745 7430494.5 7652757.5 8875932 8409417 8897057 21915064 2957338 5605420 10114111 8072810.5 6087874.5 6727454.5 11322324 7173334.5 6207946.5 3-Methylglutaconic Acid 1249732.5 1153921 1250784 978790.5 1022613 1196344 1330045.62 1242985.12 1313086 1590495.5 1128608.5 1256977.38 1118881.12 1310790.12 1346076.12 1106327.5 1268939 1117420.38 1291867.12 1217991.12 1151727.38 1389746.12 1318458.12 1289715.88 1226724.88 1242668.5 1190230.38 1493840 1506633.38 1288298 1399092.5 1415024.38 1483296.38 1335828.12 940317.69 1190200.12 1607439.38 1123673.62 685531 1037052.75 1097152.62 1232710.5 825066.69 1420343.5 1131599.88 828631.06 3-Methylindole 1161068 469389.16 1029622.56 736681.25 568035.31 621958.56 1876250.88 2016189 1368759.12 1019327.75 2127024.75 1908773.62 1050212.88 874646.44 891929.19 1022389.81 753364.31 518490.88 1056923.88 1132427.38 1304635.88 1267829.12 1085320.62 1198565.5 1191600.38 592023.56 962705.81 1508944 1653038.12 1224660.38 968941.06 1567541.38 1801253.12 949381.5 1052622.12 814420.75 1485416 735982.31 466113.66 880704.5 1066600 888089.31 577423.06 1189953.38 955355.31 363054.66 3-Ureidopropionic acid 41720.29 40208.33 85387.2 26221.28 39914.73 152786.69 39844.64 64839.32 88293.94 100423.94 63990.75 36242.84 51426.11 64484.31 90952.5 35145.25 66762.65 58310.69 48728.7 65372.5 57358.56 53920.14 65270.83 39468.48 24127.54 46841.63 49710.25 66564.8 36104.05 37644.05 46901.22 39932.44 53141.48 68944.7 69133.98 28646.9 43157.96 47288.68 19597.17 49699.98 38256.68 37186.93 22560.74 73685.72 30123.32 44940 4-(Decyloxy)benzene-1-sulfonic acid 111059.81 130613.41 69629.93 59407.31 50950.12 36220.77 73433.88 86300.02 48704.82 70676.23 34718.67 45868.34 83276.02 56526.84 80900.78 68465.94 39260.3 49082.83 72254.86 54104.16 55378.88 55194.94 53466.18 41953.71 52330.71 36638.63 60233.64 60866.84 38561.19 47090.84 38252.5 42507.75 50558.77 72949.48 129060.59 42067.35 195166.75 88338.45 43847.02 45704.77 31128.83 46352.11 40142.96 32606.83 33795.34 37958.71 4-Acetylbutyrate isomer 5543837 5728779.5 6091018 3921579 2757661.75 5086498.5 6149518.5 8324693.5 6895762.5 4913028 4380504.5 5500772 6651053.5 6088549.5 5946760 6564340 7564615.5 4825051.5 5757694.5 7998491.5 7318604 7068066.5 7716120.5 5350805 6077270 5301064 6397260.5 12954232 8256366.5 10304481 7391571.5 5377810.5 6138762 7824513.5 4051335.25 6880722.5 5743676 4719564.5 4727068.5 6889992.5 8162726 6026452 3740622.25 10690596 5985644 3757430.25 4-Ethylphenyl sulfate 27728.09 15280.32 40277.49 19731.19 22935.4 13902.93 31776.23 24812.7 23295.35 11552.85 67603.88 43237 23169.56 48675.3 38231 22334.62 29289.38 21125.21 27363.85 11839.06 25381.96 16596.86 32695.39 13441.72 14097.73 14800.92 26620.26 32765.79 17204.57 20489.56 27224.01 43756.88 52980.86 24312.81 14129.88 21318.32 23106.98 13212.73 14293.01 18997.72 13776.75 21416.92 13694.18 28150.01 23144.56 9300.12 4-formyl Indole 1944368 1136225.5 1987541.12 1611035.5 1252048 1884968.38 2196935.25 3394007.75 2555669.75 3107861.25 2892866.25 3397297.75 2156794 1652909.62 1825929.5 1798957 1548508.5 1052614.12 1787697.62 1649496.12 2128591.5 2140434 1905713.62 2248758.75 1908383 1382668 1423672.38 1569201.88 2806344 2109280.25 1831361.12 2385470.75 3111556.75 1596815.12 1479174.12 1273761.38 2065090.88 1456465 1433679.62 1568254.62 1952977.12 2014888.62 1327879.62 2201337 1732385.62 964192.19 4-Hydroxyisoleucine isomer 2 205484.64 142242.52 133016.52 163217.19 118118.71 270304.78 200237.17 207754.67 205473.25 262503.97 221466.7 181554.44 199335.45 267255.75 225039.69 240895.19 202318.64 132612.77 141554.88 126738.71 163530.58 185620.36 164702.95 210056.05 183054.55 180412 190857.86 286013.34 223017.75 164724.8 244070.62 215977.89 204301.88 187926.3 211408.19 187917.31 280411.34 154207.17 71728.05 139894.45 199111 262380.53 99961.31 173037.81 186444.08 121829.35 4-Hydroxymandelic acid 42535.62 44226.71 63102.55 54836.71 41523.95 83020.41 94100.5 85981.34 85169.76 104364.69 104540.45 117110.09 67471.91 76199.38 71754.02 71383.55 59876.02 43636.03 81712.69 64192.96 63424.61 79572.5 110212.02 69100.68 66943.56 68368.01 40522.22 98242.09 68732.62 75485.13 81345.09 85358.87 105447.06 87414.21 43582.86 64252.72 108687.34 63521.45 37299.57 58799.54 43708.21 56007.11 39312.71 103892.56 65424.88 30309.71 4-Oxoisotretinoin isomer 94747.21 45021.41 52800.05 104737.55 50649.66 28078.06 136268.69 55829.33 51080.62 67645.02 110271.84 105528.68 48808.98 44983.04 58738.17 56947.58 41825.3 58480.39 73519.14 58735.99 79533.04 85504.93 83466.4 58604.53 92371.56 92738.57 106787.9 81220.07 164006.98 45688.2 115072.37 34996.98 48501.19 65746.18 137375.55 36939.5 368751.09 47830.48 38775.82 51272.43 93964.65 19716.49 109799.34 73939.53 41670.55 62913.3 4-Pyridoxic acid 136318.44 151605.89 94876.62 27949.56 67567.69 399107.34 109255.8 128882.54 128817.16 172612.36 102729.72 84855.45 107994.44 100339.41 67015.71 30734.78 67918.23 48146.45 76154.23 100222.1 78272.25 129165.18 89696.72 67558.49 128114.41 90786.13 96712.13 94517.41 62761.07 108791.45 88748.66 87521.4 30137.42 47865.11 32130.74 120351.91 70466.86 56293.75 24569.3 112312.59 126716.99 96354.55 60589.72 69504.77 36670.5 43645.25 5_6-Dihydrouridine 159693.62 157277.45 165222.66 118693.79 148268.92 166609.81 139154.31 160732.52 212835.38 220498.45 150926.45 150189.02 150072.2 175529.42 215667.88 149228.83 182428.55 169224.86 160930.05 110307.63 143218.2 148473.08 152442.61 201685.64 119671.27 171561.2 237867.45 234493.8 166042.77 133839.2 144629.12 157194.11 120324.22 160823.45 157773.89 158163.7 164586.02 105212.84 54003.04 168295.56 186729.3 151047.97 87503.09 230793.3 112203.31 102150.97 5_6-Dihydroxyprostaglandin F1a 228503.05 159969.7 171987.31 208708.83 85868.43 241132.83 167502.92 284525.34 123554.4 273623.22 239948.98 223218 109713.77 164610.27 124369.53 77605.55 117605.59 176934.5 166360.14 111738.84 208863.89 172810.64 219396.73 210001.92 233202.25 400657.25 718173.94 334865.72 250458.27 334436.91 250415.88 247470.94 312232.28 141062.11 141978.97 220829.77 146789.12 121370.69 188971.86 184849.3 71048.25 21095.97 63886.5 57401.42 56953.6 28765.38 5'-Deoxy-5'-thioinosine 5'-monophosphate 100790.73 34293.81 93510.91 49879.52 55899.7 93081.31 59746.86 96771.57 49960.15 327573.19 163958.05 129012.01 111553.38 181803.7 58921.31 1368.6 0 0 0 0 0 0 0 0 0 0 0 0 0 2058.88 0 923.88 0 0 0 0 0 0 0 0 0 4910.72 3520.53 0 0 0 5-hydroxyindole-3-acetic acid 39449.07 30627.56 30067.82 40681.42 13404.56 51995.94 32778.36 54411.23 28888.54 53672.33 43869.34 37132.35 33266.52 62512.98 57443.04 18082.21 16800.59 20981.22 26001.24 37252.03 39037.7 42743.03 37801.13 45668.63 36543.42 29018.32 45976.58 13779.79 40538.1 32461.88 37552.12 41903.92 30582 25463.67 23923.82 27544.8 38730.75 24145.63 19203.98 20514.91 41979.55 20734.07 22570.12 32953.9 18679.3 16294.55 5-hydroxyisourate 39193.25 22219.9 34186.22 26923.03 28907.56 33670.62 41736.58 39539.39 38972.38 56761.38 24149.91 22574.74 29927.02 65594.73 63234.36 50478.08 35677.8 22912.57 39210.13 34482.17 21759.89 27540.56 37206.02 31116.95 29036.08 38464.57 36678.6 53686.81 54272.68 34710.43 51559.64 25139.73 36312.62 45826.36 48522.46 50219.14 70599.63 32019.79 26030.94 51374.65 53211.59 40721.33 33925.96 31564.5 29005.21 23165.42 5-Keto-D-gluconic acid 0 188277.12 0 183749.7 196160.27 215220.08 0 223763.73 0 292394.72 0 212102 0 0 0 0 166462.3 0 210544.52 207780.61 204471.62 0 0 0 0 226206.83 0 253367.5 258616.25 248575.77 249555.98 0 233378.55 0 157765.75 183257.73 256465.38 199487.83 99138.24 0 179533.67 232053.39 136475.7 251238.33 210203.88 150453.83 5-L-Hydroxytryptophan 5480.11 13492.82 5595.18 4342.13 3557.09 26728.88 6625.85 8654.51 7216.11 7546.36 8912.61 12286.94 7172.08 6075.83 5998.08 4337.71 4065.57 6096.68 7563.95 6656.38 16560.29 30618.47 7602.94 40592.12 18745.91 6075.04 51788.39 5607.12 7973.15 25548.33 5813.61 36063.83 10199.06 5307.54 4484.96 19765.25 8204.06 4199.29 3490.95 5177.15 5816.44 5243.87 3421.73 5402.73 6379.75 3709.36 6-beta-hydrocortisol 0 10444.18 29196.01 79475.62 136716.05 34088.9 26482.49 178392.06 44486.7 247382.75 557628.5 255604.55 39170.23 66163.12 92987.41 167432.2 83224.88 527486.38 288205.78 265120.44 103156.4 127537.18 473364.47 506235.12 338241.47 406061.91 206003.88 281468.97 592611.69 612077.44 482614.34 633226.25 207537.3 872732.31 337921.91 829808.06 219703.8 417726.75 217533.55 225973 140584.17 114020.12 66621.59 35481.83 209427.73 88458.66 6-Deoxohomodolichosterone 334487.5 223662.17 180989.45 170529.78 170463.48 307771.78 310095.38 348377.97 273335.19 243951.17 311839.53 272579.47 228586.19 243387.8 218103.88 236277.39 222522.52 340695.75 355983.62 432984.16 326052.44 269313.03 445740.88 363516.88 472030.59 422104.72 372991.16 411003.84 614362.19 483359 273627.22 270522.09 512251.22 384519 197175.23 220789.05 307968.91 97418.41 45597.92 108496.1 115954.3 208745.11 224466.11 541063.06 486453.59 259636.3 7-Methylguanine 26144.99 31068.06 27562.46 17124.18 25085.44 27369.55 22666.94 30280.07 30397.77 38368.36 18940.9 21682.66 19626.99 28314.16 32881.09 22871.06 37653.02 24331.45 29039.4 19957.61 28915.07 28575.69 31916.56 26994.69 22591.04 33193.5 34148.06 42565 37541.24 28526.13 26241.67 24849.88 21333.68 26629.85 22530.18 27192.98 33494.78 28837.13 12970.67 26143.96 28398.49 24422.35 15986.1 29663.42 19451.42 16275.64 9-Decenoic acid 493308.91 461577.34 224931.12 392577.41 293957.09 325527.12 804765 776048.06 561182.94 436773.41 281779.94 660236.31 516554.5 762504.75 503701.25 668531.31 713786.31 746786.25 853660.31 857337.19 705128.25 982510.75 787053.31 785555.69 1107485.5 1041341.5 846938.5 783380.31 1432121.62 1144058.88 1187455.5 543369.44 455775.22 758786.06 586395.94 1031870.81 1545774.62 494904.09 331669.12 540747.12 975900.69 823580.75 542044.44 659269.81 639250.31 494198.25 Acetylglycine 171497.62 179051.19 169480.8 120660.06 171719.64 127589.38 170664.89 143062.98 238139.02 230206.42 121705.06 132714.02 174072.58 183619.88 231546 138111.44 178284.36 178377.14 180184.92 169998.14 123162.57 206833.55 156492.86 210856.38 143170.84 131717.7 406006.12 230276.38 212416.83 175256.73 144611.5 172856.14 104293.91 158165.33 145043.88 140775.28 202310.67 99375.02 81857.74 243330.45 233841.17 129382.66 150837.98 310603.66 164993.62 178581.45 Acetyltropine isomer 51733.82 24615.23 21388.62 33310.19 12041.12 31775.67 72754.53 26290.57 10689.47 50732.54 76349.21 43762.02 26626.92 36157.5 31769.54 17168.38 20769.34 63644.57 17876.66 19328.49 41843.8 25733.52 37152.08 72462.2 51587 60230.48 54219.93 98568.35 15715.03 51854.08 31019.16 26903.45 31789.62 35173.02 16391.13 58154.14 54977.39 17512.91 9853.22 25201.82 3146.72 4508.26 5688.1 2125.04 3125.6 2642.17 aconitate 133789.25 126664.07 106149.71 30410.1 77235.98 173642.67 118915.6 116116.05 164407.08 234298.92 139333.86 124603.85 117622.71 211113.62 232635.55 140290.55 165046.67 119894.38 108164.66 31010.97 145231.2 128231.77 106532.19 141487.66 69076.39 143236.8 181282.19 202987.2 118246.46 106672.09 75619.71 111341.41 106218.26 128237.04 53183.56 163408.58 147884.48 93000.75 56622.25 179072.83 174600.02 144386.58 63181.19 182176.02 118528.78 70456.76 Adipic acid isomer 201823.62 134868.3 106215.23 133378.67 107122.84 65512.39 120466.3 121581.52 64060.43 150000.58 150976.45 125651.09 104263.16 134681.58 137770.2 78802.95 130756.9 135277.02 188610.58 121151.62 103103.16 141396.56 115057.15 150351.77 153949.5 122461.13 176114.45 137886.14 145176.03 85509.67 133688.06 151786.45 125322.29 155291.5 157715.84 170653.97 249963.92 80589.29 118079.91 110606.93 135128.98 129473.16 126256.76 100554.78 126416.84 121234.37 a-ketoglutarate 294527.16 311415.72 333588.88 159217.84 211775.06 129417.03 171793.3 216178.58 254720.33 230825.67 151003.3 224999.45 164593.69 195465.95 151869.89 207012.83 199261.56 102878.27 81458.8 57954.54 83682.28 124319.96 144353.55 105122 64721.5 82136.45 75793.27 88338.09 65402.95 118293.5 64769.04 204378.02 175034.45 88709.49 42917.6 90187.05 48838.27 97628.44 84594.95 155773.39 175454.36 92746.59 64600.31 166811.27 96032.1 90187.98 allantoin 4984629.5 4710797.5 6052116 4332645.5 4786795.5 2174076.75 5015521 5351662 6553224 523212.34 5202527 4494092.5 4907743.5 5653700 1393381.38 4644805.5 5026840.5 4833692 4741497.5 3989278.75 4263250 4759325.5 4549550.5 4867202.5 3519873 4552187.5 5644512.5 6341221.5 2179848.75 2630506.75 3939632 4115136.25 3551431.75 5017672 4906454 3759656 4292893 2436684.75 1893335 5780032 5245175.5 4007155.25 3103293.25 5475934.5 3366544 3778581.25 alpha-Ketoglutaramate 7616.23 10906.01 12594.89 10442.69 12084.96 9078.48 13151.93 7626.29 10102.55 10535.07 5039.18 10948.63 6345.61 17307.47 12422.79 10583.52 10211.81 11027.08 7528.11 11648.98 8633.26 13708 11733.62 15433.16 12489.51 11934.92 14008.42 7461.97 7863.02 9972.12 10464.1 10499.06 10572 12483.55 14399.28 7962.55 19699.33 7504.04 11151.78 8973.32 4867.61 10736.47 10837.83 12885.95 12827.27 6388.23 Aminoadipic acid 46856.19 31967 35613.8 28372.47 26728.25 75513.94 49864.06 77690.24 55130.77 75275.41 50979.76 53773.22 40481.43 65288.44 57388.29 117331.81 100062.4 64295.75 79822.84 69959.43 71126.73 68817.95 112726.71 104566.71 76701.4 90355.01 98364.77 126229.72 128323.27 87538.56 110020.5 107660.72 119199.73 81728.38 90974.09 92052.16 133691.88 66311.76 34954.91 52542.18 83434.18 81994.77 49289.47 80213.12 66776.84 50933.98 Anthranilate 66001.65 76586.98 35405.71 34253.66 32913.61 119075.32 84962.49 44622.55 38069.79 49146.91 87808.31 85576.43 48249.07 57599.67 59667.5 26606.83 43073.8 80869.84 51753.82 41295.13 102854.65 127463.04 70853.21 153543 116263.63 64120.67 220410.25 78775.38 54173.02 115529.52 48739.39 89441.16 89243.79 58154.32 36474.75 157898.06 92797.01 12806.45 36430.23 63870.89 41367.18 29446.95 45773.67 67119.57 69652.98 31631.6 arginine 223569.83 164757.5 195550.55 199314.58 111258.34 480579.5 326320.25 468623.75 286848.22 467697.25 449690.28 392291.22 259456.2 281288.84 303311.28 340364.12 278456.62 181611.8 228279.33 232839.19 220599.08 205160.25 282824.03 318511.25 250773.42 246040.08 305781.5 406541.66 289590.78 274615.03 348232.59 286768.72 355413.75 222436.88 289800.59 213875.58 367603.59 244242.38 116484.03 110974.46 201495.25 242427.52 128612.02 213469.61 174682.92 90940.47 asparagine 154231.25 132124.19 196732.05 171144.86 146576.16 216756 274534.34 379140.28 271080.84 341283.66 390736.41 340685.91 270505.97 321865.59 338630.34 317850.53 251897.92 199778.31 240285.75 247973.5 269647.59 207747.06 316326.16 327776.66 241019.62 271416.31 282694.41 443937.16 268706.44 261261.27 376945.47 294983.81 390803.22 214323.8 191508.52 242986.58 426338.09 269042.5 144206.52 172950.48 199990.64 206326.25 138481.89 263298.91 250667.12 129166.96 Asparagoside A isomer 13346.6 5915.99 8532.4 10789.98 10328.65 3650.76 17987.67 18349.74 13001.32 19677.93 5641.65 7493.2 14227.5 11920.11 2274.01 13887.72 16707.94 9809.96 10693.31 12009.63 12868.46 14510.11 18055.37 10815.39 11307.15 8648.42 15175.41 16781.7 10471.83 10589.93 16709.24 14778.83 13299.06 12310.54 4479.7 10963.8 8747.93 7732.21 5841.29 14855.01 9422.53 20714.29 9796.66 11655.58 10921.42 9318.16 aspartate 85508.58 54048.46 81230.15 58668.79 39765.34 127259.02 63324.59 94560.38 91358.05 92673.88 67569.62 63752.05 46879.15 87810.38 92230.22 81843.27 68692.09 67322.87 68929.63 66493.74 96039.06 87532.38 66364.49 78821.9 67440.98 102857.99 91152.76 89803.2 161724.81 75946.82 84132.99 68176.95 107922.45 71301.3 60454.75 119512.19 119330.31 59373.5 37327.74 70701.52 65152 69171.29 49909.94 80629.36 71301.59 76574.78 Azadirone isomer 105599.23 193267.25 145944.88 164330.86 113179.12 151691.2 187595.17 184879.27 178520.2 217786.3 267822.66 229350.33 134724 233262.38 211469.17 145490.67 206353.86 229833.39 326329.75 269306 167563.39 273063.59 275759.16 195681.19 300911.53 225789.12 291053.06 264331.69 373400.38 348867.19 227649.48 309741.47 333649.53 258313.83 188184.61 220216.95 532986.5 173902.64 150846.02 186940.05 230455.58 195605.7 157023.67 236981.05 185242.17 143746.48 benoxinate isomer 35554.28 30374.29 35516.81 37922.33 25668.68 30051.42 42722.62 45234.04 40132.85 32927.37 28172.1 37386.3 32348.93 33214.79 34232.85 55871.18 56305.22 43348.63 42628.53 42901.02 49972.93 54989.91 49701.18 55857.92 56098.75 73122.01 51490.39 40866.25 69243.81 48368.3 55242.15 39201.93 49387.58 36916.88 50365 58915.36 49635.52 30484.08 21230.33 39960.65 33879.18 48023.22 28531 40495.85 39621.41 22334.66 Benozic acid 1520305.5 2028394.38 1309783.62 900587.56 1087038.88 2494528.25 1549643 1070382 1058335 1580350 1922135.38 1948071 1042085.81 941475 1459668.38 611313.31 725871.75 1002654.75 1506797.38 1039875.94 1234352.88 2073868.38 1991228.38 1553454 1342407.88 1167457.5 1413891.38 1477509.38 987178.81 1496477 818977.94 1597218.38 2215719.25 1344214.62 640213.25 1381431.38 1837155.38 802638.06 561394.06 1034505.75 715835.31 617701.88 556291.19 1654109.62 835907.06 708703.25 Butyl isodecyl phthalate isomer 83973.81 105941.37 60247.61 81750.62 82539.21 127630.4 106364.09 114648.6 95676.04 136555.66 60797.39 89046.43 71002.8 98430.37 122439.45 64961.21 204593.48 31268.24 47303.47 60990.63 88251.16 153942.52 100484.54 65435.31 65742.45 134403.75 91376.16 114338.56 126902.69 99546.4 230953.58 160679.98 153445.67 74448.82 75114.12 56085.39 43509.15 48206.73 70657.77 62685.77 211597.38 67433.76 59803.77 106976.09 129641.44 51360.52 C14:0(Myristic acid) 42078764 40810348 27619970 43476512 23889654 7118056.5 81233512 32358322 34075084 1126866.25 41639904 65802100 40040324 65109500 9767627 76773328 90577960 95184640 11812661 60023520 90313928 85994520 72216216 36889024 122418752 118485856 96609128 70106520 51665376 98122536 135881216 44411132 78774664 73757776 119809472 171009168 167772720 46141532 23965542 36885420 63041856 40191620 38656144 41182656 81900488 18098832 C14:2 2200907.75 2614934.25 1055697.75 1174304.75 1385526.12 855897.19 4063498.75 3751477 2467823.75 1530533 1082228.62 2758711 2728516.75 4212424 2544473.75 3360924 4574249 4151724.75 4536079.5 4917299.5 3906662 6269102.5 4107095.25 3756471.25 5997954.5 7410914 4129318.75 3847659 9985549 7999624 4794371.5 1790489.62 1676627.5 4144410 3816998.75 7364816 5953396 3613990.75 1572623.12 3293692 7281998 5163884 3836651 4792960.5 3720684 3308933.25 C15:0 18435350 15456323 12120220 13657559 10165164 3078531.75 11994273 10870847 16394719 4752436.5 14510501 16853690 8998386 11496447 13068865 10483075 13561625 11902125 15916693 12092697 8757620 14842285 15036309 10434710 10651836 7932303.5 11494105 12209960 10363140 8162344 11360380 9052539 8742725 11603653 38133392 10519887 19872798 9311655 7597237.5 9551929 9332898 17497960 6717748.5 10089033 8379070.5 7560641.5 C15:1 2233028 1551598.38 1515918.12 1292216.62 904217.31 294526.59 1675091.88 1773868.62 1623572 599443.56 1402449.88 2809107.25 1072406.62 1126770.5 1545411.5 1029106.31 1138264.38 1175780.25 2017289.88 746373.5 560096.5 1034554.75 777383.5 879783.94 943998.75 889079.06 1061928.62 859389.5 878672 692474.69 775843.19 734756.56 535009.69 800842.94 7112884.5 984194.81 1319590.25 593030.44 625223 942410.31 857701.81 927394.25 437454.75 632506.81 625372.25 496852 C15:2 137058.05 236322.52 77310.74 158230.95 73288.47 119672.73 459585.53 431235.66 152398.67 186504.62 168186.77 227384.56 77068.52 272311.09 179179.89 180946.75 272927.34 192787.98 266071.47 301082.44 258315.23 374397.22 353553.25 352748 272186.41 310622.03 228880.81 163572.77 385685.34 275438.34 346770.66 270948.53 215343.92 333464.09 201312.36 286729.97 249974.92 134434.17 146869.14 115276.59 298975.75 275123.5 202599.45 138766.66 232996.83 135782.92 C16:1 66895280 60392372 39904268 61734852 46452544 24399942 120168216 149314960 69012920 40099332 44786868 91698016 52001748 83411448 54452604 267587888 224400240 327840896 139292400 125779672 180161408 208096048 131911240 157529424 267068976 273466304 271473440 164141248 107870528 248563968 269546944 146951168 129634600 132187976 218027776 364214304 337795104 107605608 54114516 81767168 201775600 302742624 81132064 119867808 188195248 117268248 C16:2 3228651 3154777.25 1528605.88 2778594.75 1256136.38 1017580 5052734.5 5030931.5 3575646.25 1195928 2745335.25 5539585.5 2659510.25 5253821 1998369.62 3162528 3781019.25 4068392 1441970 1307028 2683790.75 2949074.75 1900233.62 2183560 4515184 5169315.5 3422543.25 4017445.25 3321990.25 3471018.75 4294693.5 1325476.12 1870293.62 3267483.75 4719016 5496810.5 4957814 2179077.5 542336.44 2379973.25 3364673.25 4419184.5 1496862.38 2852692.75 3101860 1414189.38 C17:0 14932388 13416843 9539565 13032981 11991125 8399845 12964149 11220720 12985109 13628048 14431025 16416741 10871171 10684343 11030589 9389485 12019008 10137917 12468027 11924823 8225469.5 14372605 15533423 10389356 10867653 9150728 11473804 10804474 12664057 11138067 13440856 10415187 11359875 10265603 21600586 12561104 16659587 9467238 8778899 10433256 11550280 13273741 8519573 11317152 10114999 8761869 C17:1 6732896.5 5900116.5 3651418.75 4578408.5 1546546.38 1305338 7021390.5 7988185.5 5480922.5 2543606.5 5219211 9326615 4726264.5 5633618.5 4879295.5 6424750.5 6262408 7362663.5 1562934 3060218 4448858.5 6692836 5129428.5 6254323.5 6749347.5 6665786.5 7238717.5 4820606.5 3495546.75 5658950 7269610.5 1973152 3118031.25 5394333.5 14060885 8452516 7740424 3357222.25 1995994.38 4341501.5 5654666.5 7575166 3250214.75 4314517.5 5463274 3963216.75 C17:2 716504.44 788321.25 333628.28 457969.12 372523.84 366425.59 1110128.88 1121255.88 671208.56 600437.69 634801.94 1065903.12 630133.25 734177 630794.94 634968 416513.5 526185.94 522788.66 255382.56 401993.84 587457.56 463672.47 464729.62 724159.56 624785.69 621217.56 365315.91 612483.81 523229.72 621087.38 409664.75 316164.44 458435.91 511913.12 807799.81 837614.31 350691.53 168270.02 352248.91 524761.81 530103.06 320148.91 420016.75 488598.41 327716.84 C18:1 82850904 30254454 114003176 63181216 57505376 8917403 243781504 40175328 46918164 21466196 94253800 177679248 386307680 111348160 16447216 121983272 120081000 24600842 24371910 105612768 122926536 406893216 543024448 67945928 257212352 140953984 148192576 81791136 47014476 92769664 271016672 83069288 310336992 50110484 187495232 266855344 454267040 84309832 207881680 148609872 84704968 78731624 152295744 337362176 86177400 46657484 C18:2 162304048 50726996 211854544 65603452 86751480 9899764 595669184 74305008 38467732 32057024 145213904 179971568 378241408 419073632 27087472 159323088 568574592 160773184 29464478 219943280 274750208 500810016 374060320 266144368 700651264 776585536 403007616 224085520 87930104 182115072 860804864 96311232 402128128 213667392 239834864 887764672 899638080 171246832 150513536 408931168 230298736 176758528 282153184 421347808 181289648 63844340 C18:3 49759020 47067968 26838056 48784660 26833218 7863860.5 78751056 98814840 58005908 15910616 52632268 93349336 46584132 89809384 59613452 19402716 16222836 22562192 13109973 9350611 12357645 14381141 11535752 16044800 23285430 24654224 20993248 19530394 24699994 22356438 24019040 12912583 12032600 16160203 21735614 29857134 25998378 11037837 5644530.5 14077740 19006048 25155384 10752100 17123040 18660598 14571903 C18:4 1862257.12 1747182 1123898.88 2089575 911680.69 1432568.88 3442931.25 3109233 2284601.25 1781042.38 2076034.62 3291783.75 1716632.62 2516494.25 2003264.62 482801.59 232815.05 439839.16 363543.66 206492.39 291872.97 263293.69 177067.67 409907.09 393773 467961.09 545446.31 465132.5 371736.34 612412.5 435939.09 434522.5 238052.52 357734.09 420158.16 552257.5 582094.75 200494.92 123021.49 315941.78 317640.22 400167.12 336016.69 421089.75 339845.09 246842.42 C19:0 2347835 2290009 1337740.62 2236075.75 698041.5 815196.31 2513586 2036023 2153913.25 1044344.19 2028188 2821457.25 2293178.25 2491559 2224020.75 1807845.5 2297753.25 1086152.75 1168960.62 2401057.75 2209186.75 2724992.25 2532571.25 1879920.62 2256367.25 2189186.25 2152803.25 2137685.75 1003333.94 1263100.38 2487100.25 1778719.38 2227115.75 2451378.75 2910468.75 2282380 2587487 1859741.88 1626223.62 2048388 2339512.75 2361601.75 1618848.62 2061693.12 1704501.62 582599.81 C19:1 2175381.75 1963441.38 1063230.38 1607409.12 1343244.12 739328.81 2247578.25 2912917 1993362.88 1334606.38 1956784.5 3334245 2093969.62 2335922 1922780.62 1521009.62 2766398.75 2471243 1917427.5 1863553.38 2675555.25 2325516.25 1745592.62 2176531 3108386 3119180.25 2486326.25 2155576.75 1102931 2102392.75 3216218.75 1471383.88 1854715.62 2215359 2905050.75 3098933.25 3182462.75 1263031.38 675245 1701060 2890399 3004973 1375144 1832495.5 2356558 1816743.62 C19:2 235662.89 379055.59 177473.7 278314.16 170196.14 129116.27 251539.73 357406.25 396030.34 362503.84 256162.64 413710.47 199044.11 393343.72 310406.88 196242.67 285417.88 174100.17 198291.25 181494.12 228631.83 231643.48 195415.39 261891.55 295872.97 266512.47 240672.33 294501.47 164119.81 307781.12 376497.25 184347.05 201951.05 345691.53 494392.62 319645.16 384411.91 73559.7 136644.59 305889.34 222728.38 328066.53 138403.47 201694.94 255500.62 219592.5 C19:3 97560.19 86356.34 42957.03 73080 55191.09 99200.29 154336.14 181886.62 106561.23 126134.88 72071.43 143028.5 129876.76 156788.2 81123.48 161556.05 181915.44 246409.38 105984.65 111294.59 178977.23 217693.86 189133.44 217735.81 210372.38 309071.78 215136.31 124290.79 235197.55 236579.2 250642.25 143244.23 102242.98 142961.55 199231.2 360654.25 90754.87 66791.17 82775.59 139453.44 242664.45 197222.55 98369.31 156339.08 232524.94 67509.53 C19:4 22767.19 48633.93 42859.85 40337.17 22643.63 87662.24 39006.62 40903.62 39867.61 87191.77 57772.75 74505.38 59216.95 69323.15 30681.46 29498.34 35084.97 13036.54 8701.89 10057.48 10112.87 54766.29 14994.59 63981.15 21365.97 26730.59 38246.47 36542.94 25245.32 23535.11 22176.61 12231.12 17077.2 22280.9 15324.75 58220.89 51036.56 34903.32 17118.87 14068.41 24082.38 28442.42 16237.28 7334.37 15562.81 4727.34 C20:0(Arachidic acid) 5079782.5 4414846.5 3449706.25 5889624.5 4684036 4335911.5 5110486 4017241.25 4956666.5 4111214 5019998.5 4617423.5 4583183.5 5336502.5 4947411.5 3885059.25 6240229.5 4394733.5 6900848.5 6642752 4969976 6523492.5 9066036 5400396 4847701.5 6403078 4473528.5 6353750.5 4661956 6673622.5 7009134.5 4356016.5 7784951.5 10967929 11249899 5558344.5 7227976 5385563.5 4173464.25 7499486.5 7342144.5 6606948.5 4904698.5 6113390 4395228.5 5055990.5 C20:1 10053907 8380608 4387120.5 7623709.5 4881098.5 8040564 13794113 15893501 11698312 7516076 7746569.5 16595564 13032976 16143912 10470217 7469866.5 14152152 18296146 12531960 11880751 16255141 13946611 12497548 11378603 24821630 24613768 14507785 15265025 9139976 17494370 28766224 7897872 14321853 17397596 14790149 22793936 20539238 9086224 3853085.75 9532971 16835948 23379528 8824945 10202871 15723765 9379125 C20:2 6040806 6150408 2835389.75 4761821 2786773.25 2743246 6781486.5 8712395 6663030.5 4532384 4340810 9319646 5405637.5 7416622.5 5759725.5 5546074.5 9211164 8165533.5 6505865.5 4947746.5 7497052 6357142.5 6365802.5 6094556 9820089 11146009 7104830.5 11552096 3158383 8366212 10722201 4261887.5 5224998 9770219 10343285 9499063 9371015 4542688 2162519.25 6597906.5 9779614 10941450 4133636.75 6457879.5 8631151 3863833.25 C20:3 7814742.5 7743972 3928840.75 6626737.5 5367041.5 5228908 9570978 11441632 8566696 6146807.5 6413253.5 11852580 6815450 9640897 7019305.5 7655178.5 11651261 12186075 8924901 8414549 9849561 9283919 7935693.5 10170053 12473879 15171621 11710512 15415855 7104303.5 12539243 15687865 7682265.5 8359211.5 12510437 11265507 12502715 11925115 6934554 3359698.75 7702199.5 12395083 12773731 6071227.5 9366030 11916585 8113581.5 C20:4 24421974 26428930 19415510 25434994 25987592 8986851 34299344 46257316 35816676 23655406 26235088 43848924 28708960 33100848 29680982 54319420 49535396 56447820 22591882 49936272 56985556 59661216 47620704 67903672 70667328 80698744 73158552 70942792 37978324 77457128 88533728 53127156 51859824 73256248 59922692 75319288 81113288 44970768 24049154 54245564 60168624 67156920 35134592 58219844 69543472 22006342 C20:5 10684174 10149415 6655227.5 12380648 9623541 2604732.75 16176083 19192116 13699008 8240318.5 11140185 19785386 10690857 13194700 10967560 1147178.38 748472.94 1320504 738028.19 594575.5 536413.19 847946.44 448102.16 876982.94 1236499.12 1109979.38 1506499.62 1212828.25 1230545.12 1653797 1147954.5 938409.94 538494.25 867216.81 1422585.5 1157856.12 1485395 628140.81 580876.25 1028806.06 1228358.88 1174250.62 593825.62 1220338.12 948707.19 880497.44 C21:1 272996.66 251584.52 245718.73 229237.36 188941.05 271184.41 426188.53 256043.89 291332.22 259027.12 249262.45 277835.31 360154 333038.66 241920.5 165323.98 239975.69 237780.89 276448.25 356593.78 370343.41 353092.78 351557.38 289931.84 462489 372068.34 293302.03 284204.12 385912 373884.53 575759.31 199766.12 189395.05 419338.59 304399.84 281331.28 359401.34 204899.55 125937.96 257026.89 434835.66 382600.34 228925.95 250839.39 337392.38 271503.47 C21:2 9963.54 6867.38 7372.27 8896.58 2727.18 1704.17 9796.89 20286 2016.48 4127.02 10529.29 9636.46 4329.75 13972.71 28264.57 13537.01 7904.47 13411.4 25315.25 15292.53 22100.77 38390.45 23644.73 29105.24 20364.41 27804.92 28446.83 23951.63 25500.11 32413.58 30569.63 46432.61 40095.76 22427 25501.6 31540.19 34119.22 19266.03 8334.79 27873.63 75748.59 29042.33 43457.94 47923.79 91728.62 10871.17 C21:3 14839.7 9131.47 13509.24 22758.72 13109.3 12844.39 23298.88 15521.72 11591.75 15538.31 18915.35 26130.69 12740.44 17749.01 9108.11 34257.6 44118.89 37720.71 33244.08 45189.39 59719.34 69069.12 79761.6 86223.02 61686.11 36292.57 82067.84 46137.38 49928.7 63510.62 67588.34 110750.48 82985.23 41865.76 44588.69 65068.96 79927.9 47718.25 35947.98 41229.84 125286.3 98248.38 63898.88 63052.2 127731.6 19360.08 C21:5 818660.31 996081.19 456302.09 953459.5 534070.19 309951.16 1094139.38 1104502.38 819121.94 843151.31 650345.5 1293857.75 687570.94 863131.69 835565.69 78431.66 98627.05 45290.32 31233.63 50856.44 28298.62 20242.32 67909.88 25355.33 137311.16 92277.88 88979.85 45137.89 133554.27 167475.19 35672.59 61075.48 36893.7 10657.18 112585.87 61747.36 51978.03 47932.48 53700.66 123395.75 47324.61 154542.61 40105.42 98888.99 34390.57 61161.29 C22:1 1260403.5 896032 707437.06 755338.75 759548.5 1246518 1428966 1135153.38 1198084.12 779818.56 682846.75 1114352.12 1345518.62 1819037.38 1184211.88 526859.56 1095313.5 1074610.5 1197203 1313776 1433912.62 1272471.5 1382754.75 653936.06 1612890.38 1476640.5 1015393.56 1141263.88 1932094.38 1427323.12 1556397.38 494536.25 998014.94 1914905.62 1233478.75 1316979 1332702.5 588556.19 404002.72 1062552.12 1560260 1138632.12 974655.81 1265339.62 828547 477788 C22:2 293656.84 271740.72 157403.67 228728.95 213094.77 244355.48 294959.25 241804.02 285715.66 198519.05 148088.48 265802.66 226955.38 359047.75 318579.84 259453.73 344281.5 252212.17 244884.92 211847.3 287796.19 291867.16 300434.62 252260.48 256170.45 399411.88 234674.17 412292.28 452914.78 323246.34 315549.28 162782.92 205898.14 446585.28 362375.47 225608.19 277813.5 169648.02 66850.72 391627.75 345343.03 397128.59 213938.12 247578.55 259805.05 221305.61 C22:3 220874.2 228445.12 136508.7 193818.64 149676.2 242728.92 293896.47 279647.09 292504.12 237646.55 142872.2 215193.61 198053.8 272538.16 256560.98 353551.5 739059.06 833609.44 669366.94 624733.31 666849.31 508817.72 522661.53 430143.66 819024.5 801130.5 351702.91 832017.56 924398.44 588501.56 865099 364369.75 505374.66 989204.25 645182.81 581756.31 651864.56 397414 196132.86 451930.41 642564.06 515516.78 301555 406647.12 546380.62 397361.88 C22:4 2591578 2856563.25 1519463.88 2094362 2014008 1963743.12 3302337 3446014.75 3420832.25 1855437.38 1670953.38 3393458.75 2649598.25 3870537.25 2918992.25 5757443.5 6823852 8918703 6970105.5 7434842.5 7686856 8394525 7438155.5 7641087.5 9236917 12984201 6697192 12797672 10203857 8856045 12890333 5187594.5 5272060.5 12152592 8741928 9439355 9916745 7340309.5 2308150.5 8479565 9524339 8153658 5415079 7858878.5 8678164 6685044 C22:5 9558764 10305405 5559344 8935501 6994790 7185860.5 13811893 14468224 11950379 7344840 6465999.5 15082493 11321493 12064509 12395576 5886162.5 9837659 9722758 7525468 9166283 9713053 10879336 7670594.5 8797675 10195463 13033029 7410053.5 11547355 11331543 7808861.5 13287009 4762096 4833089.5 12786421 9478690 10721421 11168377 6384077.5 2112534 7298504 11231649 9341468 4982474.5 7414267.5 8618501 6493765.5 C22:6 48427348 39278084 29488650 33627092 32956922 11008876 67991656 46190444 38103588 24958400 38629824 77557664 61915184 75627096 26950938 19668270 16923818 20110482 16871972 15843705 14118781 19469194 13152621 18745216 28091616 26949354 23621038 30227070 23936912 30075784 23570546 13268771 12460597 18407338 31032542 27630306 30855256 15239056 6518696.5 18626066 24793174 28045336 13852371 20789800 22281806 19051190 C23:0 697320.56 577063 505039.03 591051.75 479999.41 423036.5 683366.5 410148.62 699075.19 682140.75 683482 584937.94 517247.09 526249.56 595548.75 420637.25 590963.44 608897.69 859295.19 816572.5 536457.75 870042.81 871699.75 653964 567872.31 539227.5 676069.69 681419 667887.69 549810.69 699028.56 576250.69 562857.06 821818.19 1527945.12 535482.31 1083771.5 686489.69 409085.53 521796.47 496483.47 609622.94 371961.41 575810.06 395044.22 241740.52 C23:1 169181.45 158543.86 118322.22 115596.15 106927.32 138970.95 275071.72 196286.33 172932.97 200607.2 132411.95 170758.61 185665.7 209552.62 198982.17 108018.91 170020.09 153543.61 225518.31 248416 183948.02 243160.58 171683.38 115108.15 208289.75 199282.5 123068.84 125989.18 193247.31 215662.88 183107.88 135600.44 193833.62 219389.55 203339.98 162088.81 190283.98 82555.13 83159.15 171921.05 251841.92 135074.55 108615.96 217988.23 132313.66 103935.41 C23:3 4067.65 11361.14 9350.87 24241.87 5707.33 12563.91 17669.28 5711.76 6082.83 19618.62 14124.53 18983.82 7088.79 10275.38 8122.05 10644.05 26138.44 21433.31 27062.71 24097.66 28369.19 46445.82 44219.01 64803 40418.46 31339.82 42446.4 22594.13 40320.33 30172.99 32766.15 75280.38 53147.89 38455.86 29826.68 40998.44 57650.39 42536.66 45309.24 39962.54 87212.87 28790 38881.45 76837.12 129327.31 30715.15 C23:4 10777.66 6562.6 11541.84 23169.92 7489.28 8312.55 15949.25 13498.05 6936.24 20426.46 10478.19 23471.29 12795.4 12309.73 9260.79 18771.38 22071.43 15282.43 18356.42 29744 27631.92 45787.38 42900.62 58693.05 31869.46 23979.92 37350.93 21048.5 36659.64 31392.82 26967.14 52536.72 53033.92 15603.54 24205.63 31126.82 41813.11 14303.59 32273.05 44488.91 61947.25 60041.55 40751.12 36858.2 65792.03 14102.18 C24:0(Lignoceric acid) 1885014.88 1425030.62 1269376.38 1217344.5 1349913.62 985518.56 1538872 1035584 1616510 1669113.12 1635645 1118893.88 926145.31 1166401.88 1280324.5 893758.19 1217033.5 1341713.62 1808172.62 1768644.62 1298143.5 1637115.62 2079744.12 1196715.12 1420907.38 1140440.12 1529700.12 1627311.38 1151494.75 992396 1546713.88 959207.06 1219314.62 2111635.75 3217467.75 1061141.75 2407854.25 1951936.5 854145.25 1392057.88 974571.81 1897123.5 736983.06 1625717 906637 531677.88 C24:2 213566.94 206104.88 98717.98 188152.8 215892.67 202481.2 240848.92 225728 254737.98 224144.17 86143.5 173081.39 235086.58 259662.12 264871.62 145797.89 183676.3 167926.3 224370.86 254950 214172.8 282885.09 294269.34 172013.8 183283.64 331359.41 164643.83 235162.25 366809.34 261918.38 206131.23 101748.02 165492.67 345882.5 224759.25 188205.88 199434.58 77625.87 94111.91 253335.73 252975.48 131102.92 119302.48 268891.09 221576.75 185755.05 C24:3 19899.05 28445.38 15129.82 16391.14 14794.77 15384.27 28986.15 8648.3 34677.04 10414.27 9582.19 21659.53 14928.92 30283.95 34093.52 18094.32 12633.95 38041.54 27553.79 32494.5 36771.56 34415.05 31024.43 15175.11 32084.99 33678.96 32361.95 30188.23 38596.04 50297.89 36894.83 17225.59 20865.62 49971.51 33668.85 22541.46 32595.07 14967.96 6340.09 27983.04 38007.6 20674.83 28669.24 32036.72 34245.39 17456.64 C24:5 457143.75 550548.69 203813.44 315587.59 189179.69 314423.12 567619 548160.69 528322.69 325004.84 320382.03 509772.84 413737.47 576482 538854.44 385047.59 878142.69 1090840.5 879669.5 875278.19 807125.56 741550.31 809757.19 623883 916095.94 1122154.12 528210.31 1301289.88 1243501.5 836110.44 1305120.62 405282.91 529755.94 1687719 670097.94 787695.31 856527.5 507947.53 177907.48 563777.44 749511.69 624988.44 346035.25 583896.06 735170.69 326308.12 C24:6 1014360.06 1242932.25 503108.09 761069.19 439581.72 923994.5 1298239 1539217.62 1330424.62 808467.44 699886.25 1193171.38 1011044 1426085 977181.06 271331.5 388521.5 422735.47 241930.33 244571.83 287194.5 290287.72 274675.03 164966.23 432888.78 559321.31 370748.25 638942.44 344902.53 552891.56 430442.97 225790.73 217104.64 381693.78 524666.44 359405.34 497591.62 265948.19 128370.02 322795.53 457265.59 279158.16 278383.5 358803.22 406880.03 192450.7 C25:1 94861.29 71077.21 90092.27 55226.64 50134.16 22868.45 109497.5 73497.54 37799.62 93530.34 97148.81 72546.09 90890.23 103893.02 79163.09 43093.83 56256.6 56699.32 67999.55 85663.04 92076.52 99298.63 66929.12 65029.07 78581.35 74425.38 98700.68 63052.59 104124.62 73307.37 53326.2 51177.67 59506.67 70276.31 114068.66 61392.81 101521.6 26630.71 39200.75 69180.03 100602.37 69587.73 62727.84 66410.63 73585.41 38861.21 C25:2 9188.25 6350.52 12311.35 8107.08 5534.23 8000.84 14217.49 4519.41 10607.58 20729.81 10464.96 14724.14 12094.06 12472.99 7307.77 5231.86 9558.3 10407.72 15463.87 9852.16 12369.69 14567.96 11199.93 9084.86 10786.57 9558.02 7444.2 11965.14 15410.22 8386.81 14275.51 15104.77 13090.73 9655.6 8310.79 10401.24 13089.16 6388.6 6925.69 8426.97 13267.14 12294.77 8888.46 9596.05 17752.15 8171.15 C26:0(Cerotic acid) 511818.97 348215.16 319941 311773.66 371427.59 212546.06 424913.72 249584.06 527905.06 409950.97 382978.12 285276.12 233612.14 256134.7 264179.03 236429.58 315191.47 322950.12 458943.78 509152.5 237345.02 409139.09 444651.38 333666.97 353001.91 279050.5 433896.78 366030.34 376151.59 250036.81 351351 287211.44 309227.44 501732.22 958510.69 278321.91 662350.94 500534.72 233024.5 283823.88 182347.94 423891.62 146772.31 402574.84 199047.75 188239.88 C26:2 19305.4 31583.1 9669.82 20036.03 15482.11 20361.22 26023.95 14132.59 26352.19 43448.76 25059.69 21382.71 26323.62 27314.71 25047.28 24584.95 23236.42 25100.65 33833.68 28518.1 28808.32 44134.45 35833.5 19437.22 36767.19 16679.75 26792.15 33837.7 43932.64 36990.52 30034.35 30186.39 31639.82 40946.25 29316.5 25471.44 31061.92 11391.27 10764.25 52558.84 41507.29 25606.38 20595.22 20923.76 32052.54 19301.6 C26:3 10548.79 10629.74 10493.42 9327.27 8219.91 8248 15705.91 14080.53 16406.51 7190.26 7965.9 19161.13 11252.76 15005.57 14141.95 19913.33 15372.82 9770.28 13872.45 15425.54 13034.3 17730.67 14558.11 13424.88 17131.02 13194.77 11344.57 14762.11 27989.54 15589.38 21805.74 22266.95 18346.65 23056.07 14059.34 14161.14 18381.59 8589.07 8354.35 12362.34 27566.26 14840.97 8822.06 14038.43 13977.73 13832.38 C26:4 11150.99 10760.78 6537.85 5831.21 6633.83 15729.08 16861.02 9254.87 22136.49 12524.69 8114.01 12842.44 15077.25 19439.66 14820.09 13067.2 14278.07 16875.35 22739.06 20836.86 27497.94 37233.2 19604.55 11628.87 24272.41 22968.57 15841.52 26201.69 27044.84 31769.2 15756.33 14283.92 11789.13 41696.57 25202.34 16598.28 18109.83 10413.62 3543.67 22661.01 26008.52 18117.7 10335.4 21484.14 17886.96 10125.75 Capryloyl glycine 333957.34 276920.22 359500.62 244702.92 257250.45 151633.88 465719.72 329358.78 330712.84 466472.12 188048.62 284682.84 255818.48 318240.41 309055.53 537985.69 489646.09 401251.66 357175.12 440098.75 505834.34 631435.12 518098.5 565204.5 424806.25 524678.31 596121.19 514538.5 589884 509424.22 723706.81 477593.59 405586.03 356690.09 299297.12 426961.84 300185.84 304539.66 214579.39 305646 476955.53 437372.75 332394.62 637502.69 365109.5 243971.02 carbamoyl phosphate 17666.02 16832.79 15137.7 13314.88 14289.75 18714.43 18118.27 19775.46 17095.69 19681.85 17497.2 17112.32 17086.23 17859.82 17129.68 20960.51 19123.21 17549.88 17807.42 15119.18 15251.14 16470.54 16383.45 19852.08 20168.62 17977.98 23260.2 19383.63 19253.65 19297.5 16662.03 19988.41 22106.53 19056.71 15837.11 15446.59 20177.84 14936.57 11731.91 18877.02 16932.09 14622.61 12853.21 16519.4 16483.24 15415.53 Carnosic acid 29615.86 20902.05 36428.19 20629.35 15661.04 22631.4 62745.95 52281.11 35046.64 51076.01 40871.47 62518.33 52774.58 45468.42 50023.61 38268.5 49319.12 29084.97 34454.47 36033.84 42790.31 58244.06 47759.21 34743.86 30396.74 31415.01 37110.63 33385.62 72875.62 43037.68 37077.54 39776.77 29969.15 25842.46 32859.75 27643.29 30562.02 18703.1 43787.66 23918.96 56712.97 28980.91 53609.62 49059.68 33308.04 59691.76 ceramide (d18:1/24:0) 45600.17 27368.19 22731.57 18009.99 32315.93 70820.87 60813.08 24556.19 26604.51 32585.94 84355.01 41304.88 22434.71 21494.99 25717.22 43853.34 34100.53 27318.06 30962.06 25544.8 47457.77 41215.46 115759.91 12397.07 27441.67 31403.3 32196.66 175958.5 14659.41 10966.47 34387.74 31610.89 29283.96 40216.46 76758.07 25143.94 0 10044.03 22877.24 34825.55 89505.48 11528.37 15321.15 100530.59 48847.09 26357.4 Cholesteryl sulfate 10529572 8471591 7865088 7164125.5 8357126.5 11141703 15317903 10086291 10163821 2362974.25 11909665 10352211 9778731 9387781 8824061 13737773 13749075 8933711 15805475 13488323 16076656 15345489 15317808 11161477 12174741 13779551 18192444 13503432 7476048.5 11708723 15716765 12412099 12198593 14123841 18694078 10940148 14504616 7971498 6984663.5 10014209 11268280 9365687 8352083.5 15696232 7465732.5 8646217 cholic acid 1714649.88 1922790.62 3674410.75 1573668.62 1377085.12 2108945.25 3724222 6295758.5 2953011.75 3855031 4405444.5 2499259.75 3861575.25 4235750 3901191.25 1839773.5 7880312.5 1224985.62 2092126.12 1679874.88 3075734 2874305.25 4647888 1806102.38 1462700.38 1905466.5 1277451.88 1696018.38 1215919.75 823299.44 1162590.75 3347626.25 3183741.25 2304773.75 1477882.5 935645 1404128 1101642.62 6238934 2579695.25 3975012.75 5796854.5 1422432.88 7479163.5 2328601.75 8914303 Cinnamic acid 133204.11 77212.77 86575.4 88277.04 82146.37 56981.2 61559.45 68491.31 63800 117396.05 46604.59 53695.54 50166.2 80563.91 105730.57 100916.35 184860.45 64539.42 51645.54 33916.68 53467.57 134617.39 69877.37 31582.42 37293.43 33617.98 32510.7 119833.66 50908.4 35077.18 43078.78 62073.84 64971.86 122651.29 66332.85 33656.73 40035.08 108839.37 32710.33 117739.91 204673.38 40368.88 30962.96 108310.63 75054.88 36944.02 Citronellyl propionate isomer 605036.31 488838.22 340953.38 321988.41 272514.16 181607.27 750744.56 522604.91 452721.72 352350.09 277379.84 439023.88 632015.56 690028.31 518302 316132.47 404205.62 299296.53 330685.22 457992.38 343029.59 785415.69 508166.09 319769.5 406021.72 534968.69 375394.03 265870.97 474447.41 520233.97 310649.72 145213.64 214820.25 311898.34 485004.22 384766.75 556938.69 148039.58 190996.39 263535.72 552666.06 225077.95 311861.53 480578.91 260408.88 265850.38 Corchoionol C 9-glucoside 11643.7 16618.24 26789.75 10866.11 10617.93 21280.69 33453.43 37044.08 14722.89 29451.66 16592.33 8602.55 22130.71 22558.42 10917.83 3078.51 5878.64 3653.61 9205.38 3882.02 11493.21 3845.88 10627.28 10362.82 11568.84 12229.18 18586.62 13353.52 5139.48 9615.1 4738.25 13499.8 7403.46 9193.14 12371.65 9674.68 6153.08 8676.95 8892.2 9725.33 10419.22 6472.79 5842.94 4450.61 4793.69 7231.25 Corosolic acid isomer 51027.23 31325.17 70189.43 100865.4 31324.52 27442.2 87301.06 77433.23 123510.79 118532.06 154753.27 135877.94 72845.12 101375.43 126203.88 83917 84610.41 53513.45 71084.02 69907.8 136320.92 224086.3 275454.25 202911.02 124237.63 126234.23 115232.55 107993.73 129106.63 124643.34 188227.48 288501.5 232110.8 59134.07 99728.6 134154.17 107931.25 115830.01 142165.5 181505.67 312509.16 340044.38 164771.98 186947.75 263715.66 70620.18 Corticosterone 90616.79 72220.72 93458.18 78954.33 80461.37 102300.87 144988.02 29629.28 129082.3 217008.5 94056.85 137411.36 197941.92 141209.23 107699.94 22811.2 27997.51 122430.06 124106.04 141998.12 78359.73 317398.81 149535.89 115379.98 110898 158277.86 61336.69 106722.95 319094.78 111724.38 121208.73 44745.77 82926.87 65157.71 66948.24 207964.23 219804.86 131591.86 46707.56 81573.85 214869.05 88331.99 190881.5 182814.69 95569.85 132920.27 cortisol 140106.33 114773.46 138387.64 46362.88 89568.55 243330.06 171514.83 84630.2 224744.12 278876.31 87042.02 165663.08 276677.66 193552.58 164591.36 109028.75 81879.8 148776.58 190422.95 194559.45 109257.44 283639.91 269925.22 137404.55 103810.72 160595.58 69710.04 118873.2 330177.41 99578.29 158372.62 93284.05 127965.77 80026.15 40121.72 92101.4 79822.45 94542.84 70982.79 128960.35 192909.98 69338.74 159701.73 288981.34 134850.73 192302.33 CPA(18:0) 39536.01 55560.6 42863.02 58865.17 51598.15 48011.28 59683.31 53115.68 55833.64 52902.13 55465.98 60964.6 51536.14 49655.21 55215.2 59438.27 58109.41 50341.86 56348.82 51315.69 51521.97 76298.62 61864.53 55589.06 51162.86 57908.68 54410.33 46770.06 58221.94 59257.47 52876.75 48644.41 59759.19 65260.42 66773.96 53791.33 60968.1 50265.96 55769.13 65754.6 54606.97 51774.08 59435.52 77406.48 60946.43 45912.31 Cresol sulfate 1102240.75 870247.5 1344091.12 595393.25 1212943.38 739715.81 2363641.25 1162200.12 689099.5 1212906.25 1454751.62 3258209.75 2062346.12 3962370.75 4136695.75 11890925 25399114 14955211 25304520 14413209 11718931 31722474 46294752 18563630 20373488 19818242 42264348 22507978 3057277.25 7890876 26546986 21927050 18605750 7611254.5 15695992 19043944 34452044 6267374.5 565351.19 1633706.62 878924.5 1013625.81 1299787.38 1061242.62 1243154.88 621165.25 Curlone isomer 28849.95 24035.97 38959.79 11991.43 21315.79 48782.69 49766.06 49294.7 36354.68 42209.68 40393.27 47184.95 32382.39 36769.62 34262.89 40770.28 39464.21 36944.82 36230.71 42993.27 21474.17 36862.21 15914.27 38660.93 43681.71 41543.57 32487.59 65374.39 50177.42 49190.31 39317.31 47834.8 45581.33 38395.7 12102 40223.72 55519.11 10691.35 9930.38 31484.97 32628.03 33647.84 22714.7 32395.08 18020.92 11348.22 Cysteine S-sulfate 199454.2 167264.95 150603.03 160956 107851.62 100008.09 137886 182888.77 106211.81 117420.9 116457.45 206344.56 170781.97 169221.92 91769.12 211039.12 471549.25 161849.12 112396.06 278174.59 206111.62 167128.3 334428.47 199460.5 226416.06 268541.16 129446.01 293270.22 137780.39 254456.83 199379.08 291591.28 246433.98 258503.55 207502.83 199335.77 373703.59 171415.7 152267.69 139205.7 309626.34 272614.72 145944.58 265515.16 187058.92 103261.12 cytidine 69673.02 37282.56 32345.75 30933.76 33469.67 63806.48 44807.5 52104 50790.46 59052.42 32275.39 23859.51 39534.72 57558.36 53941.31 62776.57 63725.04 38764.25 46926.54 60530.77 72347.66 60246.85 53821.3 72318.22 58435.29 100426.34 76070.69 167076.44 73871.06 74978.59 75182.36 58232.02 54261.97 63995.64 35364.88 81621.7 90019.46 104577.47 24659.9 64348.22 61326.54 55454.48 37616.46 106965.19 57952.53 50349.69 DAG(15:1/22:4) 46558.23 32992.21 202119.42 243905.89 216079.89 486803.97 307629.38 113731.24 167341 131889.86 303997.84 111668.41 158193.3 202334.2 328290.41 1534338.12 1465270 467728.5 395475.84 1782133.62 1777084 2352851.5 1546450.12 2102983.25 2925492.25 1251695 1558754.38 1417348.88 1908191.12 1426298.88 1929929 2128277.75 2866236.25 2836314.75 1460189.12 1040045.69 1900349.88 334724.62 1648263.38 1333113.25 4189714.75 3201950.75 1504677.88 2343222.5 2789878.75 1548332.12 DAG(39:5) 0 0 18819.17 13907.9 0 69452.47 12962.55 28359.24 14148.65 56741.64 21425.05 0 62933.34 42585.47 11944.56 9289.42 13440.32 20183.47 37733.41 76505.25 62071.08 74621.05 127378.79 106140.84 45732.02 37195.21 33745.37 15011.55 110055.81 28212.42 12570.31 129358.54 137582.48 108927 100769.2 107950.27 162392.36 0 321852.12 162480.53 463240.25 219264.17 120460.79 303056.59 267681.53 210890.89 deoxyguanosine 138295.8 64308.86 71686 189038.27 6603.27 21519.83 79583.34 55130.88 47646.46 171172.2 77532.84 384893 18941.16 47025.67 15902.25 3174.66 4467.16 23937.28 317718.09 56675.67 51949.02 79535.36 34290.78 52110.88 24434.38 17987.42 80266.02 31266.55 426426.62 54939.86 109642.24 328070.25 392542 28801.37 225993.92 166668.25 432874.59 16974.11 42917.91 12715.04 183604.81 422757.91 38489.07 21523.08 95362.84 8092.21 deoxyuridine 855173.75 716498.25 639123.19 499938.59 908404.81 1358731.12 677268.56 1004456.25 1059394 1089544.12 550996 589982.81 756687.5 800030.06 886514.44 885991.19 953446.31 1025626.19 782650.81 930852.94 773613.69 615949.94 761700.75 1040518.81 598888.44 1129377.5 824799.56 1446144.62 536308.25 864551.69 1111642.38 663893.25 886123 1215837.38 916452.75 625706.31 647608.5 645409.19 406878.5 852675.94 504761.03 625183 376618.84 1284545 439665.09 561412.44 D-Galactonic acid 202352.62 179530.05 223647.31 175014.08 193079.5 217435.08 256914.36 222952.95 252960.64 312876.66 179764.25 238381.94 196609.27 249656.94 250334.2 182874.64 214704.7 184541.02 230397.48 220777.42 214430.44 299060.72 238563.67 223448.55 203898.05 240532 193111.38 283259.56 266799.16 248234.38 261845.25 248497.61 255492.58 223183.7 151374.08 210024.8 252386.75 227314.12 90678.52 169180.61 183347.95 246829.5 139904.11 292981.72 230994.25 150163.58 Dihydronaringenin-O-sulphate 47937.35 14361.78 171353.11 122751.29 75100.1 19775.6 40791.7 86797.59 132234.19 66202.45 48452.88 84413.06 94616.38 102506.18 65856.16 294.67 236.71 598.46 0 527.89 869.36 708.98 0 261.5 0 437.85 707.14 311.06 1287.16 357.45 608.45 0 219.11 625.67 0 277.8 0 758.67 407.95 589.58 834.13 363.51 890.58 0 888.63 590.05 Dihydronepetalactone isomer 141963.62 138269.61 85648.16 84463.75 85033.3 104484.09 211760.73 135968.48 131008.12 163022.92 101923.13 119215.09 160171.08 139050.86 143138.64 111646.65 81143.47 91658.59 107330.02 115839 128366.34 130865.23 111010.9 118825.65 127884.34 125301.81 158980.17 127902.07 134815.2 131318.64 138881.56 87902.38 115098.16 112779.16 113939.06 125814.07 199352.48 89684.21 60033.38 76735.06 122050.16 86791.29 101605.34 95611.99 86386.12 36908.56 Dihydroroseoside isomer 60669.53 37457.71 44716.54 13553.97 6855.21 23034.22 14605.15 92561.46 11036.6 27704.15 10362.21 48952.13 13199.19 36814.75 39424.39 4044.38 19213.6 19270.84 21753.28 14251.72 26873.82 6590.52 24156.42 21779.15 17060.12 72213.94 154410.22 28345.56 8708.18 15314.02 22198.6 18382.88 23536.34 23194.47 13753.52 20749.65 18172.49 6248.82 14793.44 16821.7 10308.2 5193.74 6281.05 7047.37 6249.01 3849.5 Docosyl 4-hydroxybenzoate isomer 281889 218661.05 236510.12 205051.61 371562.91 372181.53 343581.84 326684.5 411458 772367.69 291820.53 297937.22 256011.56 271638.16 306199.91 545874.94 407009.16 465445.75 303449.41 371304 359657.12 375417 469404.78 454848.38 403196.84 470660.91 224972.81 1126811.62 531271.5 516466.75 532617.75 371201.28 332170.22 687931 450667.12 283333.78 232479.44 224465.69 142526.92 237204.67 350423.38 269606.91 179300.75 285884.28 320889.34 233735.3 D-Phenyllactic acid 804250.69 671045.12 639108.56 570522.62 566213.44 648790 614643.69 514144.38 511935.25 733322.94 638456.12 611473.94 409134.25 509274.91 591497.44 567630.06 731851.75 548778.94 1423698 498571.28 495510.09 682417.25 683029.56 439176.12 523520.16 432787.66 433206 847334.19 467958.75 497382.16 471688.84 519258.59 572305.31 760788.94 491302.88 490592.25 717137.5 438776.28 393292.22 554783.69 817311.25 295235.22 278486.09 650852.56 377201.78 204133.69 Ecgonine 16254.01 19076.19 13392.73 17466.58 15448.44 10407.81 18625.97 14059.51 12296.34 13633.56 9805.62 9780.22 13331.27 15917.2 16525.42 11193.92 16954.38 10399.6 10694.36 17298.7 13807.11 37279.91 13767.45 36478.08 40020.07 19763.8 10958.52 11038.27 6771.98 13208.84 20613.38 21814.14 21939.85 22572.5 16239.33 14464.71 30398.49 9819.44 13877.26 13855.87 19502.71 25972.44 14392.78 14748.16 15783.33 9818 epsilon-(gamma-Glutamyl)-lysine 8664.65 7696.79 9976.2 8384.55 7578.58 14540.6 13874.63 14790.12 13574.54 19110.59 13075.07 13191.5 11406.37 15554.55 15115.53 17869.06 20814.45 16427.17 22121.48 16615.78 19980.32 15754.99 21833.69 17549.23 11140.19 24212.21 11716.09 29596.32 16207.83 14284.82 17094.05 10989.07 14060.09 16559.41 12153.36 21237.54 21487.56 15936.23 5164.91 13974.45 12178.81 14592.82 9186.28 18270.22 13225.58 8636.21 equol sulfate 8294516 5227248.5 7833570.5 5911671.5 3665407.75 3704509.25 4406194.5 7668947.5 5303875 10722742 8330690.5 7537178 4733466 10453908 7720584 17074.55 16448.53 9984.2 21131.09 8064.93 43334.33 7864.19 15549.22 10241.1 4793.49 12289.08 26679.63 18466.26 14753.61 11952.97 14636.63 15768.14 18569.69 16968.74 5332.24 12010.27 19037.26 12251 3862.05 5927.57 8731.46 35752.18 10074.35 8015.83 10449.31 4856.46 Ethyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate isomer 14955.87 9349.2 9917.15 5464.9 11433.98 11411.4 11571.54 11457.9 12013.52 18874.53 12516.95 8905.96 7028.11 14015.28 9025.11 25612.55 27558.35 26108.72 20923.21 22100.26 25958.68 44587.12 32185.03 46359.67 28663.69 38223.62 40735.02 41441.04 40462.14 38516.68 42404.87 42121.91 37609.46 22960.29 30322.85 25325.71 34892.91 35954.54 22719.79 32200.08 47798.44 35133.5 26030.43 39427.6 15709.12 13479.27 Ethylmethylmaleimide isomer 57960.18 97551.63 37421.87 44836.07 37578.7 86950.41 75539.34 40190.71 21935.07 11379.24 68102.69 66258.84 71717.5 42278.81 28440.21 11352.63 33145.93 64003.74 47098.25 39009.21 70329.29 116630.44 51283.75 116460.69 105655.48 67983.05 196615.52 44958.36 29657.42 95748.34 32017.22 95105.73 44493.48 28214.53 31601.18 128764.84 66377.7 18723.91 19996.84 47592.43 34800.29 30406.95 29835.68 58450.39 60474.54 61454.44 Ferulic acid 4-sulfate 37365.32 24171.05 44771.67 23355.05 24492.01 49739.22 27822.86 49716.77 52692.27 77290.34 42422.76 33426.77 39298.8 40240.61 77178.68 6370.87 2660.48 3036.52 2435.12 3598.83 2146.46 1473.06 9281.55 6569.48 5100.5 13813.91 6489.43 5342.42 4637.47 3101.07 4263.18 6090.25 7727.38 5017.77 1196.09 1564.25 8384.1 15030.7 2473.18 4182 3868.45 5443.26 6795.29 6088.54 2265.8 1372.65 fumarate 214967.05 256609.89 326436.12 169029.41 195370.08 97150.91 183056.67 165088.88 214101.92 426062.47 222418.08 234377.83 139418.53 230200.62 212066.02 117727.54 178047.88 87286.01 133007.03 66980.75 102245.16 149470.27 224051.44 76605.13 72705.7 73240.75 60966.64 110431.15 85183.29 93868.15 71324.77 104505.01 142076.23 121720.16 54956 81262.81 79104.64 111410.73 82211.62 172056.53 151325.92 93445.46 54903.98 139224.89 76936.95 107107.66 Fumarylacetoacetate 73770.16 208746.92 162287.98 73200.37 39996.42 36531.35 257763.5 320069.09 207978.7 108388.99 19156.23 45731.08 43531.26 74584.75 164735.05 74362.03 22779.88 52445.72 120518.78 176966.77 33149.36 45619.66 57940.42 39513.37 25707.38 44679.29 30014.6 77637.35 32248.17 12457.24 59500.32 33612.89 53766.18 43168 131411.44 17649.64 31691.54 102547.91 17511.28 22702.48 8459.35 39073.37 61983.83 31514.56 82656.41 164800.05 Gabapentin isomer 51392.06 54851.93 29594.21 33293.11 20663.46 48429.66 54766 38486.76 30560.33 75961.04 58433.13 47159.76 36598.06 54915.96 51191.15 48013.5 51186.93 52572.14 90359.48 60735.61 41373.21 50381.2 49327.44 54194.91 78392.68 39430.19 69081.59 75261.38 73089.09 34223.86 58590.6 50406.8 47643.83 59674.36 63365.32 49886.78 98705.88 26644.27 19251.53 25471.77 32566.72 21400.21 24579.85 26421.91 23628.67 14498.26 Galacturonic acid 100465.22 95725.07 87909.79 66630.35 69511.48 116678.82 117288.28 107619.09 115848.88 146746.81 101672.01 97310.21 97180.29 136190.17 174372.47 95035.23 102377.46 76482.45 73195.29 64090.04 97615.6 103951.84 89774.16 100561.37 78717.12 97599.75 114146.57 145961.66 107013.31 82828.63 98741.73 89170.47 136047.81 100952.66 79807.73 117726.18 219642.2 85487.73 33395.49 71564.46 87242.4 109098.2 54169.82 112014.84 80571.41 52873.65 Gamma-Glu-Leu 19302.03 18638.37 18793.84 14115.09 11123.23 30167.38 22828.28 30930.99 30840.9 37667.84 27032.43 23741.29 15513.45 25287.84 34541.88 22169.45 26044.29 13845.47 22448.7 14770.99 19764.1 25398.71 30261.35 21269.27 15209.42 16570.22 19772.53 26363.08 28030.16 16908.54 17609.02 23348.24 30208.42 23758.33 13853.51 18656.52 28249.94 17712.02 8675.34 19319.44 17946.74 16058.12 8683.49 22715.61 17641.07 13542.42 Gentisic acid 2822625 2343352.25 2984593.25 2489218 1929255.88 1181603.88 2905014.25 3854214.75 2506719.25 1747721 3113188.25 3395740.75 1832527.38 2654886.5 2495369.75 79147.59 93899.05 63858.2 89246.88 43330.91 84368.66 59044.57 127017.52 63340.14 53155.59 74989.09 76832.23 135060.56 62724.39 59502.07 103166.22 163223.25 178361.42 104756 52254.66 71365.56 122327.56 53437.91 42412.23 84849.03 40168.62 70397.24 21702.34 83148.32 51212.71 30016.06 Geranyl acetoacetate isomer 2 977232.94 787834.31 1021511.5 1080627.88 899540.31 999260.5 1729203.38 1599175 1372343.5 1284866.88 1108993.5 2010381.5 1806599.5 1091266.38 1014651.81 268959.81 230212.3 143321.8 137578.95 288635.84 262826.09 213423.61 172991.39 146575.3 237994.42 287884.84 282132.47 187815.67 326243.09 519259.72 321438.75 317079.59 134798.67 194460.61 314307.47 235653.77 341137.09 157385.23 244304.83 247730.08 512933 349307.41 164420.19 358426.53 238221.14 253747.98 glucosamine 33468.95 17862.22 16394.89 23403.16 11732.27 27939.92 26383.37 33399.34 25605.07 52986.2 28585.41 26782.57 26508.03 30181.25 20753.56 21714 26965.87 12858.43 13350.94 19826.24 28448.98 21983.77 17198.57 26576.06 26678.35 21831.6 30133.48 20104.78 21950.37 24945.43 21443.98 17741.17 13572.22 16754.8 24188.51 21616.28 28757.65 8593.02 7217.83 10692.93 21241.46 29635.79 10005.89 16324.23 24214.88 12230.1 Glucose 10451597 9103905 9725675 5343099 8195324.5 6555134 10622577 10167045 3318544.25 3403048 8973495 10140393 8645314 10335585 3551579 5525501 10716996 8812085 7041291.5 9793133 9362791 11601131 10310334 10816697 9946199 10179483 9711167 8682832 5238329 7234250.5 11342653 7531901.5 7835615.5 11309345 7114877.5 9618151 13315120 4427359 5135146.5 8251765.5 8682197 3135877.25 6488074 11707813 8929615 6267360 Glucosyl (2E-6E-10x)-10-11-dihydroxy-2-6-farnesadienoate 340247.84 266806.03 289083.22 192615.83 52870.46 197531.45 222121.17 397897.59 135583.64 362548.66 123559.38 288069.97 142940.7 191978.23 244515.7 53052.08 71458.07 131318.83 122994.19 84419.16 206953.89 123516.63 175827.48 140661.38 145696.61 429742.34 918670 313171.88 165979.7 343374.59 193658.73 165386.31 277332.94 84894.4 73433.41 230252.3 126479.34 105813.22 93315.77 141660.38 6573.33 45783.64 8022.87 9199.64 17917.63 29752.46 Glutaconic acid 126523.82 124397.19 115670.38 43581.16 86009.12 224134 126531.75 123606.5 195881.61 306120.34 196447.33 164052.28 134489.45 249494.48 307166.72 120589.46 137219.06 108320.22 96466.69 37437.46 135719.61 116263.99 102811.77 124221.46 60295.61 115199.75 160817.11 182271.95 106925.6 88131.37 65770.43 104731.71 93891.23 113321.41 57288.04 147408.14 134969.67 87614.7 60167.37 156775.17 146056.75 131185.69 58891.77 158076.2 102863.06 76142.25 glutamate 321376.16 173127.55 220154.58 154988.58 147815.36 343672.75 224393.73 256360.77 275487.59 314837.66 227884.38 180156.67 175785.64 317519.97 266549.41 235097.31 266068.78 220699.58 229800.52 201078.48 317521.12 277148.81 249836.75 312860.5 261411.58 341073.59 300485.41 375532.03 342867.94 277934.66 316642.62 290707.59 351355.5 301199.03 185372.86 376430.66 391603.38 191624.42 110062.16 253227.08 235050.14 233556.12 169644.05 305452.22 255223.77 222608.62 glutamine 4017879.25 2889931.75 3404519 3532652.25 2789036.75 4682559.5 5888918.5 6528913.5 5270895.5 7077573.5 6493794 5782520 4877477.5 6119597.5 5888778.5 6795678.5 6069102 4159624 4647535.5 4337348 4911190 5040969.5 5364397.5 6233928.5 4804260.5 5205851.5 6330738 6526210.5 6384614 5305573.5 7198274.5 6288510 6307955.5 4568631.5 4693097.5 5654728 7764780.5 3214624 2677872 3584628.25 5711217.5 5410659 3333521 4738626.5 5776466.5 2890988 Glyceraldehyde-3-phosphate 13057.54 13448.78 11045.5 10250.32 11920.87 12385.65 12901.46 12762.73 11665.67 14570.36 11884.93 15101.94 12239.15 12608.22 15661.64 11417.37 12120.26 10161.44 11017.21 12817.47 13277.44 13304.58 13109.85 12243.75 12615.73 14073.93 9736.24 13837.53 15245.56 14591.43 12153.65 14820.53 14826.22 11564.58 8628.71 13749.31 13772.35 10999.64 7891.88 13235.4 11280.64 11770.34 11660.02 0 9947.79 7653.81 glycerate 177151.42 196339.45 220327.55 140838.19 162500.06 211379.61 216853.02 216117.2 205282.67 243816.2 173200.98 177777.33 170536.7 240803.17 249791.88 206603.17 178329.77 177480.83 208214.12 177010.2 141184.73 214804 202785.17 203914.83 181464.83 186284.58 185325.39 213419.45 216476.12 201561.64 193865.31 195761.55 179252.2 221814.92 170801.97 171535.39 995708.69 150553.33 96309.99 162663.34 164745.7 172873.2 119452.5 207176.64 178145.17 133075.06 Glycerol 3-phosphate 31584.65 31210.58 24700.72 16615.26 24777.73 69197.32 37571.43 39537.58 55396.64 58647.76 37903.44 28494.91 33552.36 51524.23 54772.74 48094.39 57722.82 43366.55 37782.09 20932.48 67468.74 39745.29 34877.94 59428.05 38197.81 56037.21 68957.32 89722.66 50096.2 45917.08 43705.49 43840.16 47045.28 54552.19 27234 58675.59 40756.33 40484.39 26829.13 60559.98 45408.05 37499.67 21999.17 64946 40733.65 32878.86 Glycerophosphoglycerol 121634.21 99692.02 132275.38 75905.59 106890.44 165072.27 142968 120044.77 164878.5 164021.78 132826.64 86397.24 96109.32 130806.44 165112.81 137483.81 283702.47 196343.5 214544.62 153687.64 144629.52 147267.33 269680.16 187134.73 176035.88 213153.27 191756.55 504696.53 185898.73 205795.98 198977.2 192896.02 329828.06 287531.75 96876.03 168178.94 171028.73 198876.33 57777.88 232258.58 147403.11 133565.88 85191.62 468120.5 135919.8 143175.31 Glycerylphosphorylethanolamine 38235.08 32044.69 24023.76 26628.98 28067.56 85576.7 45909.81 52695.14 60418.81 68260.72 41655.36 43127.45 44974 56280.36 70675.24 42604.29 45759.15 39440.59 49974.54 41357.4 63408.93 46700.97 57993.07 59619.8 43794.11 59826.97 100348.1 96051.76 59043.75 63365.49 63524.66 40943.97 77149.98 55750.25 28861.59 66653.23 74844.41 41114.7 14976.74 45682.02 37760.14 36254.86 22794.39 65890.06 49332.48 38557.36 glycine 315412.91 213020.14 287947.09 246349.8 192254.17 246080.8 296914.91 371130.84 360227.66 671448.25 375367 302750.91 272087.03 352736.59 387890.91 305003.97 336755.97 740416.81 337070.78 251007.95 242575.89 567316.81 333527.88 327138.56 268497.97 323684.75 992585.56 564984.06 314390.84 295933.44 497600.34 340310.38 351761.66 308338.88 255925 258408.3 405127.97 258887.19 201369.75 268348.25 234701.69 245588.92 144328.14 352277.91 262022.25 211144.75 Glycolic acid 251267.67 194638.73 227592.61 197155.25 131745.88 328866.78 259091.52 314632.12 234524.05 378113.53 282966.41 287070.47 191698.23 288575.38 245519.08 220331.56 291569.91 213859.55 251295 262982.28 240532.98 250616.08 222148.12 361060.28 290935.28 263291.91 370735.91 288791.22 365523.03 296181.59 291641 365386.66 314566.91 223935.36 272917.59 271875.53 595223 163358.11 155465.56 159674.52 279902.84 260987.38 153836.98 167998.08 215075.2 113773.56 Glyoxylic acid 48348.57 40537.09 41417.35 37706.89 34702.02 48124.15 49296.19 52001.59 46581.29 60383.18 47899.06 49977.56 42893.96 50740.15 50544.01 43425.91 50274.09 49186.39 45190.37 45179.86 45792.62 50864.32 47465.21 49374.18 49319.59 41948.69 58220.58 58006.62 55969.91 45097.61 55853.79 48836.78 50795.64 50759.58 41208.98 52488.39 59811.61 44242.62 33057.5 45116.08 43106.19 43474.54 29509.8 47777.91 44751.43 37101.65 Guanidoacetic acid 18245.8 13061.33 13018.1 12578.31 10256.58 22506.16 20045.42 22342.71 17640.89 24767.99 24879.27 25118.59 15858.11 22328.75 16621.14 9030.28 14814.49 15489.73 20108.92 19099.56 16243.61 19749.67 16254.17 19877.42 25096.94 24419.92 22143.56 14947.78 26922.49 26114.33 17402.42 18744.33 23314.42 20570.1 19901.74 22202.22 28222.9 15093.25 9153.97 10072.42 17295.07 17374.79 12481.79 17396.84 18586.76 10966.74 Guanosine 79022.38 39098.06 82155.2 42091.64 49119.24 4707.91 61659.57 85301.12 75546.27 107763.87 58249.82 67430.37 25055.08 68985.88 43189.97 90830.2 11984.3 26500.74 87824.91 31455.75 31288.7 18885.18 42987.08 67221.07 42519.66 48112.83 67995.86 33278.83 119372.79 47418.09 100513.52 65511.76 131776.39 36677.9 82435.62 37724.61 100367.01 12378.65 19037.28 46068.96 57474.98 66554.03 37379.83 27133.76 47231.19 16957.1 Hexanoyl Glycine 432911.22 529109.56 402111.34 270507.22 340850.03 242595.31 599132 336040.91 393931.34 467170.38 198401.33 305254.25 290425.78 391348.78 370210.91 100134.15 230524.62 247868.52 377261.12 635208.56 534239.44 634051.88 315181.34 208556.86 309409.12 363936 483487.22 203583.38 887455.44 495926.59 237412.75 121474.35 199890.95 204183.92 183037 380581.28 231133.83 396840.38 125917.23 355597.25 337401.91 183962.81 368772.75 584994.5 262352.72 305690.28 hippuric acid isomer 73475.68 49000.14 426901.97 408424.5 369519.91 652748.19 578832.44 802858.75 337217.84 914262.06 100627.75 73021.91 116816.15 90120 80722.87 71086.9 115099.09 61727.92 56483.5 82537.03 127526.6 75918.21 101472.31 55639.62 61594.82 67234.91 71378.12 61691.71 46384.97 82229.42 66332.59 90081.99 56097.82 54435.39 70976.76 67270.07 50125.68 81358.66 52397.42 42186.88 103136.41 55785.45 59123.05 77499.59 44355.11 42295.86 Hydroxycitric acid lactone 285054.97 104479.96 172882.67 140826.05 184733 133533.62 156614.42 180867.73 187587.73 146577.23 137501.86 89725.31 147991.62 108653.79 132637.17 257256.62 176327.83 127297.9 135492.53 164975.42 147880.09 87720.98 198351.8 185011.27 151332.56 246008.73 94574.46 212314.42 192027.88 135816.12 170063.94 155174.84 183415.75 223454.06 171143.75 150598.12 280293.31 233064.75 210579.38 276014.22 180736.7 188333.81 180136.39 190388.11 143149.08 161325.64 hydroxyisocaproic acid 901816.31 745881.69 947842.31 710026.69 721938.81 508805.5 689449.75 840100.69 832377 1330247.75 595979.75 647699.19 555603.81 628383.06 952089.69 1106186.75 3332558.25 1299884.75 1628800 666788.44 1052946.88 1701399.38 1546364.38 791114.31 688885.25 664294.25 867563.75 1399489.12 896257.56 774527.81 683504.5 1325654.38 1092474 1188723.25 809825.75 552535.31 749964.44 811901.19 1105773.5 1323640 1912338.5 1602709.88 744987.19 2143724 1686203 1625503.62 hydroxyphenylpyruvate 175890.52 356858.75 186564.8 137368.77 159397.06 463700.62 188548.14 180992.88 173483.67 134959.33 237604.77 359273.03 226732.7 111734.05 208589.38 65355.49 82118.18 126182.4 155949.58 102295.62 185193.33 317439.34 184988.89 183394.58 129558.43 80976.73 211873.48 109980.43 92531.16 212309.23 102971.53 118055.46 217817.44 136458.08 85118.75 183126.95 189116.48 56623.71 71816.68 90531.62 98582.93 77180.43 75516.76 216923.83 109865.65 61263.04 hydroxyproline 95041.47 84812.79 73324.88 71667.66 74525.68 95431.6 127817.74 134783.44 124294.81 163892.16 137176.7 123711.03 114663.75 127389.12 118276.34 99138.23 105483.73 92627.46 95225.27 70649.45 100706.91 112296.66 79853.27 142194.3 112206.69 111764.79 114523.31 124001.56 118872.29 81705.49 124344.04 97834.81 91172.71 93556.38 75806.99 93388.49 140160.64 61997.78 32668.51 63510.1 80658.04 84288.4 55763.73 73721.55 88694.9 35299.64 hydroxypyruvate 88556.2 50025.17 63313.27 69974.45 95004.43 57932.04 58317.62 98605.1 54083.7 33562.13 50344.39 48428.19 88409.35 47992.16 49766.09 98210.04 95883.54 47191.14 42771.07 63150.93 72502.12 52678.77 70438.04 73943.96 56146.39 115854.12 33273.09 108111.02 45066.06 19151.02 66561.81 74670.71 105617.76 87092.95 54247.54 65113.26 41949.65 59054.72 72215.65 102338.1 82447.73 44087.97 55770.84 104904.03 61736.94 72800.66 Hyodeoxycholic acid 254001.62 255010.2 439627.78 225480.95 108762.93 169379.02 405515.5 762457.94 211044.83 575076.25 508133.03 432286.34 520174.91 658094.19 545896.25 331092.62 889138.5 313006.66 679487.88 425596.84 706672.31 676590.69 1067871.88 369191.22 219023.62 331030.66 270136.5 314253.62 470191.34 455591.09 289449.41 457497.66 561099.94 374769.28 256147.42 339052.16 398268 260782.56 547307.56 335135.09 505498 839263.56 271494.34 761175.75 550039.88 707573.19 Imidazoleacetic acid ribotide isomer 16985.14 16091.1 15009.46 13459.88 14426.84 15008.36 16841.66 14229.16 18621.13 19208.12 14132.65 13312.71 13589.62 16297.98 16033.31 12842.61 16132 10854.92 15509.53 15646.45 11839.12 17225.52 16912.75 14806.71 15900.38 16350.96 15534.07 17635.19 20199.41 15454.66 17976.22 17411.64 18092.78 14991.97 13451.23 15085.62 20225.79 14382.07 9425.56 14612.97 14004.83 15619.07 11314.77 15568.44 15281.49 10597.95 Indole 87886.12 84598.75 103385.01 79072.24 71426.54 114087.07 135960.52 132762.67 116046.77 145721.48 129298 167529.09 97624.02 73782.9 101447.88 83048.93 67454.04 58049.51 72227.44 76949.06 97130.88 117752.12 104964.04 121665.75 93314.09 77248.05 99255.4 82137.3 102857.09 89649.62 76153.68 123959.15 156639.02 95008.91 84208.32 77832.69 102674.97 74787.13 56704.26 84444.18 88722.41 79063.87 51599.04 113850.59 92342.07 51742.27 Indole-3-acetic acid 305303.88 182915.8 222672.55 216459.27 175365.14 154559.88 234760.42 227964.88 203351.25 346684.59 218480.55 179173.7 194679.7 302870.53 208730.8 203487.56 370719.75 202503.31 335716.16 251680.2 175595.95 212476.52 297266.91 228130.42 365859.5 136689.89 198371.77 520455.78 339264.47 192601.11 377233 197392.39 256558.45 380685.03 350955.84 158714.25 607000.88 252950.02 148991.3 238545.95 449939.97 270414.72 125068.59 216174.8 138282.44 56877.59 Indole-3-acetylaldehyde 18985690 7386938 12766701 9416281 6812894.5 6040142 18013808 13529112 8441725 7518310.5 8567070 20852586 15402969 17908642 3952264.75 11465069 14322405 6030598.5 16164217 6114676.5 13100041 14357456 15380219 6472700 16059772 8073317.5 14230195 16479175 9227579 6827358.5 20313922 9228873 9843196 10410941 11260479 9559779 34979208 4548336.5 7716812 10124830 12476899 8258830.5 9122068 14760336 5629485.5 8479465 Indole-3-carboxilic acid-O-sulphate 114883.2 116890.16 81644.97 175796.42 99032.41 62197.36 83506.71 125344.52 70416.98 165702.92 160854.66 144606.97 40801.05 111991.91 96334.6 2481.56 3716.97 1130.69 5361.05 1963.84 5104.9 4195.88 5843.51 2937.66 1282.43 3781.53 2149.57 3454.66 2923.17 2840.4 3756.27 2987.54 8872.38 6092.96 1360.76 15958.17 21745.97 4512.6 15217.81 6621.73 2568.19 6625.98 1200.77 5024.36 4673.78 4060.23 Indole-3-carboxylic acid 482785.62 264008.19 556965.94 389040.34 321499.25 385931.84 701349 1069208.88 648748.69 920082.5 951461.5 899786.69 563840.31 640813 662432.12 527538.44 468574.66 303835.84 591690.56 404391.59 411198.47 749765.81 663803.5 896881.75 683447.5 319708.78 591017.31 518424.97 663366.06 680526.38 684525.38 844953.25 903721.56 545078.19 482975.91 315419.28 953192.25 334953.88 235040.23 487600 554664.75 394069.97 253803 569795.94 581760.69 228537.39 Indole-3-ethanol 28658.79 56026.96 21636.71 23745.67 31339.64 65998.12 38377.31 32979.34 32078.16 29947.07 36314.69 39567.29 23918.84 27944.01 23768.31 34832.55 28847.63 39915.46 45885.84 25460.8 45441.61 48369.86 28972.72 58626.74 56045.02 31481.79 72338.45 40618.32 31010.63 53734.12 35574.25 49505.19 42854.17 51827.69 32980.06 36412.78 23987.16 20361.76 7678.32 34396.6 28780.66 29125.82 6296.77 49189.71 21033.81 13108.81 Indole-3-propionic acid 813161.06 372347.91 870382.94 721506.81 577249.5 689693.06 1017713 1142788.5 937432.69 1308126.12 602582.5 704041.19 844512.81 966226 844203.81 628823.5 718977.94 511352.09 974414 955084.19 487389.09 473567.78 967969.19 309392.06 453640.62 477643.28 359581.59 984758.75 940384.5 573864.06 959148.31 362238.38 842559.81 1198810.5 812673.06 395234.28 1332643.12 512842.59 143647.2 555999.5 669060.31 518972.75 328686.03 925741.25 505984.72 242229.88 Indole-3-pyruvic acid 296891.72 104387.45 226550.08 105110.65 158123.92 156939.92 150324.05 329431.75 251640.3 221629.61 98111.91 155163.38 127027.93 141830.41 118947.62 387181.72 410487.16 198612.42 96174.18 85367.74 123788.23 90491.7 123264.6 95446.95 98067.9 133494.33 59525.18 238199.98 115206.94 138967.45 85985.05 224623.33 317586.38 215187.31 80022.28 76040.62 78043.24 174997.64 152803.2 361784.59 256764.77 119994.41 75770.63 255894.17 119306.94 54432.55 Indole-5_6-quinone 4102638.75 246048.55 103277.46 123919.16 83436.84 156385.83 238435.5 117966.56 82594.73 849514.5 461791.25 232262.58 186564.52 109211.51 115377.84 69727.04 130052.13 235360.67 144318.31 112767.27 1082688 431283.88 226857.8 279691 231651.02 226431.86 344504.5 114812.02 97470.95 266012.28 143543 372019.59 138098.69 112264.2 161744.94 366849.28 205145.92 839941.69 74418.94 64212.12 88413.62 101642.41 48605.18 116666.78 145859.52 148525.58 Indoleacetic acid 125848.91 59246.32 132045.3 82206.75 73671.6 121707.34 147261.64 226574.12 162215.12 226343.48 183571.3 212180.75 130579.97 110503.62 128299.09 105810.23 95714.18 56439.64 105800.91 96960.23 111120.28 138084.03 126761.48 136501.89 114293.79 71005.95 75718.38 93617.57 176499.56 134977.42 126961.6 171123.17 215826.58 83695.6 91810.96 67721.52 125949.6 85067.91 74974.09 91141.35 113312.48 105546.85 67426.62 155371.95 114295.34 51449.24 Indolelactic acid 946443.81 228530.48 970241.56 753571.19 617424.5 340061.66 894024.44 1051281.75 672689.88 1458791.12 480313.12 429139.84 382813.97 732126.19 602833.94 1363679.38 1013473.81 461369.72 621385.81 424997.22 316363.75 240237.33 516372.66 168289.27 299206.75 358733.66 134830.89 1389369.88 431179.84 323620.03 490941.38 374075.84 392063.41 866562.25 593676.44 119572.54 694934.81 505836.75 198442.05 907359.25 1081364.62 335868.25 194586.11 825303.44 308997.5 262408.59 Indoxyl sulfate 12803045 270984.47 11387841 8718285 5564176.5 367029.47 10969908 7253291.5 4407278.5 7440540.5 7658091.5 9449963 9145491 13638940 5816437.5 10810273 11149775 3070181.75 6339574 3058512 616162.44 295226 11778607 79476.77 751409.31 4150810 146745.3 8145434.5 9429684 375991.28 8365216 367505.78 5623356.5 5038980 6947127.5 131689.77 11021380 6302368.5 6581732 5717293.5 5401480 5599884 6765704 3550415.75 4878669 2845482.25 inosine 2399302 2004989.12 2815135.25 1670804.88 1616666.88 776620 2002349.62 1976692.62 2239443.25 2980872.75 1175876.38 1672231.5 755027.81 1830518.12 1319815.12 1974983.38 370329.03 806219.81 1731969.88 790539.31 862442.31 540541.06 1149282 1764640.88 1063260.62 1426099.12 2142624.5 1160041.12 2742210.25 1441926.38 2021715.38 1794878.38 2465874.25 1111165.38 3057988.75 1388328.25 2024678.12 305792.72 385590.38 998153 1887988.62 1649394 872884.69 996267.31 1604150.62 657991.31 inositol 10420395 9074450 9697027 5313135 8165340.5 6528870 10584761 10132537 3306987 4809471.5 8939283 10109219 8610350 10298928 3539314.75 5506112.5 10682780 8779492 7018826.5 9761443 9334091 11565277 10275119 10782987 9910827 10149148 9677808 8659979 5221234.5 7213396 11307621 7513542.5 7819254 11275251 7081517.5 9587297 13285596 4410006 5107552.5 8217642.5 8652875 3130569.25 6459654.5 11677656 8899151 6235540 Inositol cyclic phosphate 14825.9 11811.39 13120.59 15162.82 11476.41 16062.16 15055.22 17789.62 15619.71 15421.5 15452.13 15059.81 14216.18 13083.9 12060.74 17554.93 15944.74 16100.68 14620.64 14646.67 14353.29 13844.21 15001.14 16136.3 16499.42 15599.42 18131.27 13711.63 13337.91 15040.05 15393.91 15218.63 15653.4 11952.88 13333.06 14464.44 13313.11 9998.99 12938.79 12111.39 17125.72 15411.12 13597 12024.75 14769.77 12203 Isethionate 198254.56 248544.73 204039.5 220747.67 198509.8 277480.81 199634.7 206820.05 154344.95 160121.22 153410.94 156445.33 234161.92 207844.83 288903.09 237006.23 167369 309988.47 287919.38 258980.17 269653.38 236473.7 214630.19 219188.36 226993.2 266683.53 507801.84 247825.92 247878.98 297553.31 281274.5 237667.31 276035.34 241931.75 335384.91 263454.84 214771.8 381258.84 181857.14 291562.09 243510.23 202592.2 395478.5 308375.5 237574.5 208784 Isovalerylglycine 113644.28 99350.69 122114.9 106651.38 81959.97 91383.99 97501.23 109332.79 64694.79 83456.65 83074.7 104339.98 100442.63 109492.52 82639.09 76283.82 96755.06 100151.78 87186.73 75553.36 87690.26 98683.31 97840.4 100015.9 101587.98 86245.66 91804.48 82869.77 90096.47 63143.39 74298.71 51822.3 78930.13 85996.16 78384.61 71125.32 81259.74 59578.97 83179.96 96701.1 79058.43 88623.75 81731.53 98769.73 64231.32 99424.27 Jasmonic Acid isomer 220657.58 236209.42 196186.38 206554.69 63270.91 205261.83 308834.75 241070.2 211495.7 179105.36 165508.89 299766.25 237143.48 220596 181792.75 110013.57 97329.41 106430.45 123187.54 129803.18 126021.8 209816.58 158686.83 145918.27 128301.93 148921.44 244226.17 0 276691.03 242330.2 111593.54 133440.58 104681.31 105798.41 138336.95 166414.94 172058.45 68693.93 63592.59 141468.27 223237.45 152619.41 142089.33 191803.94 107202.74 138507.05 Kynurenic acid 60893.78 76251.72 70210.25 63917.2 51216.71 96313.23 95055.9 109908.38 74463.55 115758.76 94280.2 133285.92 83764.8 71812.47 67284.82 64556.19 68132.62 62080.75 57756.7 61890.32 89736.35 87166.65 87686.73 96504.38 71843.06 59581.09 92594.01 55619.59 86580.87 76971.79 80663.72 93053.94 117556.57 78682.34 74236.51 80292.34 90651.04 70197.25 44464.86 48764.17 68868.72 77734.05 37299.87 88774.16 57067.44 35863.39 lactate 15992240 5518401.5 8358064.5 5195251.5 2994648.25 3830781.25 17127296 11261825 2133475.75 3735130.75 15776840 14380333 13726151 17921942 3264194.75 5133487.5 8501205 3204162.25 10359017 13037500 18404942 17076716 19766576 16010677 16813182 15948263 10535431 8333468.5 3371472.75 4820965.5 20424894 3324560.25 18870016 7211264.5 11952067 16921866 30117894 2677051 3231957 6433661.5 17692184 2286917.75 7931790.5 21016224 13689961 2286772.75 Laurate 5960745.5 5152882.5 4180553.25 5354756.5 4386876.5 2438935.25 9145529 7736733.5 5335948 4266726.5 5997451.5 7011155.5 6034062 7286668 5595628.5 8325006 8856227 12738581 10642173 6813031.5 8142012 8216449.5 7098175.5 7983216.5 10785857 11529269 10674845 9049897 12787339 11678888 11101643 6871397.5 6947702 7256702.5 10563837 15151845 18731614 6029141.5 4121944.75 5605516 8111604 12104224 5071329.5 5947314.5 7474512.5 6475573.5 leucine 1176701.12 1052478.25 1425833.38 1177524.38 693773.56 2385876.75 1771528.88 2199766.75 2043999.12 2439042.75 2570573.25 2039088.5 1402567.5 1773660.38 2328053.25 1678648.12 1591582.38 1057477.38 1275938 1424301 1421139.5 1466383.5 2197787.75 1814253.62 1701524 1351154.25 1705741.88 2159067.75 1836496.62 1487108.5 1936859 1915634 2715383 1640480.38 1363953.38 1523991.38 2552316.25 1462858.88 821807.81 1134823.5 1503687.88 1400640.38 738165.69 1750891.38 1545152.38 834265.19 L-Fucose 1392166.38 968403 1366597.38 1164046.5 1240708 1833199.88 1119202.12 1752406.12 1861905.5 1495911.38 1365565 1218450.88 1689490.38 1894979.38 2037315.38 4769305.5 4995098.5 4548445.5 4108834.75 3373603.25 3938670.25 4864124.5 4504696.5 4729388 4541417.5 4351271.5 4757949 5406918.5 4143812 4209641.5 4309645.5 5261863.5 4632570.5 6664357.5 4380698 4152438 5874362.5 3265287.75 1946337.12 4862037.5 4036347 4152686.75 2781796.25 5054926 4481456.5 3405359.75 Lithocholic acid 26899.89 6320.14 54096.57 40190.2 12715.31 6775.86 46677.88 62397.71 8240.25 6489.37 83230.49 55704.19 48516.48 48907.92 12396.93 16964.59 32345.21 6743.14 32744.07 32072.63 55462.66 71228.16 50296.3 34869.48 14157.53 29509.81 13220.16 23311.18 59248.2 39115.42 60384.43 48894.34 94733.81 18987.63 23611.98 52859.98 36782.14 76630.48 33382.7 30746.78 81290.54 209391.52 73751.68 93339.7 56047.26 10542.27 L-Menthyl acetoacetate isomer 1731153.38 1787999.88 827117.81 886841.94 1362399.38 605960.56 2352451.25 699594.56 1272594.75 1011705 309568.62 654526.12 1529087.62 2111175.5 1274764.5 841720.44 1307621.62 1051287.38 594927.19 2127836.5 1327502.12 2337410.75 1483910.88 677934.94 1958552.62 2868030.25 1283036 1163968.88 3312629.25 3144444 1207120.38 229427.83 332817.75 1824163 931108 2465022.75 1362663.88 1453881.62 768061.75 2224671 3542294.75 943575.69 2470048.25 3140616.75 920454.44 2383296.25 LPC(14:1) isomer 13078.88 22967.59 20846.06 22606.21 14377.53 19655.91 19454.95 22578.62 21146.45 27875.29 30567.72 24747.63 19605.6 34722.68 22191.33 17752.31 20172.59 21282.26 27137.48 22978.3 13659.61 22510.27 24842.31 17145.08 32575.69 17063.12 24369.68 21899.33 33442.78 29944.95 19778.12 26410.13 17152.03 19579.43 17020.22 18005.46 64027.25 18550.34 18132.34 26279.65 16546.64 9240.31 10847.5 16705.87 21071.12 14190.04 L-Threonic acid 202633.17 181456.62 173805.5 152434.89 144838.64 358439.16 309083.28 298411.03 287574.78 421769.28 331544.59 311016 314246.78 413297.47 429058.16 120651.52 199297 275254.88 339953.53 248691.92 334367.78 457505.41 396850.5 594216.69 381590.28 285884.12 536676.06 455848.38 494221.25 401255.25 423285.09 281017.41 311056.03 305755.62 245966.42 534633.62 1218447.25 286162.16 92122.52 242801.25 255478.75 286961.75 156070.64 570471.56 378681.41 231839.05 lysine 203468.38 148339.31 177992.95 193753.38 132785.19 352248.62 275479.16 406590.5 293378.84 425525.16 373908.34 325243.88 224867.2 299293.88 327521.25 602264.81 496472.88 323152.72 401274.03 342502.09 343798.28 295257.72 470941.91 565938.12 382591.97 498054.38 343374.28 734869.44 445390.41 417870.5 543930.44 466625.22 655776.06 428169.66 349978.91 389568.03 586582.69 390692.66 161186.36 232124.44 313399.03 349669.72 174415.81 349087.09 309064.81 156942.67 LysoPC(14:1) 227712.48 229334.2 239737.73 247125.31 278251.66 215097.31 243246.33 299982.16 271248.84 185947.14 237539.05 257871.69 271935.59 236459.23 256587.38 294949.66 262320.66 269555.34 218564.55 248771.8 257388.88 260347.95 275607.25 259435.3 278713.94 257647.45 253626.83 283322.16 261061.12 248660.67 265349.47 237948.56 223359.52 292797.88 273996.22 267328.09 244670.88 271448.03 246460.58 284723.53 229527.5 259685.48 225576.38 308710.62 249741.83 244654.95 LysoPE(20:1) 2291780.25 2523277.75 2113883.75 1853449.38 1969567.62 828085 3095975.75 1565353 990761.5 688811.56 2696081.75 2958330.25 2609193 3054216 1748418.62 3035990 4401434 3906922.75 5049426.5 3976273.25 4288993.5 4490181.5 5022042 4747708.5 4212958.5 4295874 3664554.75 4130483.75 4587702.5 1475111.5 4573687.5 5407646 5590210.5 4679860 3378026 3658382.75 3536945.25 920345.81 1956130.38 2907919.25 4279318.5 4028968 2324337.75 3843370 2146222.25 2450363.25 lysoPE(20:2) 7038369.5 6584802.5 7312230.5 6620523.5 6754650 7567171.5 9618483 10659960 10129003 11207400 8170368 9673344 8591956 9363335 7947773.5 7289110 8596697 6936910 7334744.5 6866511.5 7825650 7776348 8642947 7299688.5 7490873.5 8273501.5 6548904 8961957 8059866.5 8797874 8849445 8856961 6737982 9058103 6578518.5 6324191.5 7678602 4399292.5 3596438 5461845.5 7554737.5 7533584.5 4392473.5 7737616.5 6955157.5 5006688 LysoPE(20:3) 151348.36 179989.31 167576.89 155687.05 139748.7 173893.48 204926.75 226459.7 232332.42 209323.11 180959.62 249261.94 210440.73 211651.62 128236.29 176473.62 277493.22 183350.94 245115.55 154180.62 180926.89 164536.2 221038.23 227687.98 193124.89 236524.2 223031.98 151463.92 196504.7 300099.28 237450.77 282178.53 250871.55 262176.34 238188.31 159463.88 230726 62055.75 91854.65 143048.67 223770.19 188052.38 75745.46 192444.7 203969.45 73296.03 LysoPE(22:4) 1569618.38 1408214.38 1586349.5 1432752.5 1424545.12 1402211.88 2017599.38 2311400 2391815 1168443.38 1654046 2121222.75 1931106.62 1933953.5 1181256.38 2212420.25 3195893 3896706.25 4054671.25 4044320 4177802 4058870.75 3975360.75 4664608.5 4872916 4091160 4042550 3328510.25 4797140 4993194 4710655.5 4208252.5 4482344 4419184 2760548.75 3687873.25 4249701.5 2356285.75 2156143.25 2522831.5 3016907.25 3744407.25 2278015.25 3156333.75 3724476.75 2382467.25 LysoPG(18:0) 6918.45 3042.27 6735.37 10114.6 28216.36 12897.8 7174.68 5807.84 10195.58 2573.42 4666.91 0 6860.24 9444.91 7473.79 18319.81 44768.87 23341.05 28059.38 24041.78 18056.16 17396.86 133436.81 91119.15 39053.76 107126.18 37420.11 94921.16 11625.98 124460.56 64254.5 169821.8 151918.8 72929.59 70072.41 17631.74 26257.1 124365.6 68789.48 202785.31 71238.34 88041.15 64031.67 324132.62 159433.92 80040.47 LysoPI(20:4) 348707.78 412501.88 398827.34 338842.22 403164.41 330820.69 543173.81 654621.31 627930.56 569467.06 381775.28 487728.75 509605.66 595463.88 294751.06 341937.09 686635.75 474055.28 511042.03 673592.25 659229.19 598421.5 559016.38 620604 571977.69 590900.88 594522.94 362404.97 669317.69 521562.84 506785.16 588429.75 505668.16 710666.81 393744.09 536977.81 524017.5 107402.09 233521.62 468388.97 489351.41 632390.31 349692.09 606652.5 595528.69 398010.72 lysoPS(22:0) 157222.42 274891.94 217321.92 185158.06 141007.33 231767.19 292574.09 255107.05 266334.38 446818.34 456603.84 337727.16 217983.12 359710.5 322604.16 212696.36 430427.91 457779.53 774794.31 495063.25 299426.47 491277 667503.81 444958.84 552618.75 443004.5 543202.81 507114.34 698624.69 645413.75 480154.47 782103.75 792889 442987.25 342354.94 435218.5 1220584.5 285140.5 244074.36 320575.72 479760 387902.72 230636.8 418126.03 462106.5 217804.73 malate 548679.94 612714 631301.31 328793.78 424864.62 277767.22 466192.72 428264.88 474190.09 1143093.62 574335.06 607895.5 346911.25 611504.56 550400.81 369816.84 492010.41 249357.45 337909.72 219679.27 283688 382317.59 485365.53 277925.56 239685.61 250976.75 256848.05 295628.75 272479.78 309170.88 195344.25 284161.84 321761.75 222691.12 150946.56 258460.33 336534.59 304659 252755 344339.53 481866.97 292455.28 168746.44 445270.66 265806.53 309269.88 Mandelic acid 279079.81 290731.16 334164.62 230723.05 150031.81 180187.44 268291.38 177766.88 147102.44 232242.45 201343.88 219544.98 106119.94 148423.36 196655.64 128684.31 159637.81 205336.3 810854.31 323931.31 159963.75 174486.73 163752.02 204220.8 206189.81 123317.12 235644.7 223368.5 125273.01 147470.75 121348.53 141433.86 133199.33 144978.3 330446.91 167231.98 519674.91 106006.79 150490.42 168030.08 97783.44 118560.32 110926.44 95108.69 86837.52 129522.76 methionine 297597.47 227413.88 275855.88 240171.98 203990.75 361751.28 364280.47 476966.25 544608.62 628439.31 544519.81 415862.16 343388.66 377810.28 435450 472310.78 454938.66 285590.47 372906.91 231698.88 370081.91 261918.08 501464.09 405227.59 300293.84 423577.78 240442.67 764659.81 374754.78 377860.75 552101.38 602425.94 825881.19 457104.34 233775.38 321654.25 654561.75 287106 178161.02 257130.5 228727.7 289242.72 116155.16 427958.59 306030.78 137109 Methyl equol sulfate 640979.25 880089.69 672487.19 550203.81 293129.72 336228.53 474495.03 462419.78 682013.5 1028903.19 1243521.5 1064915.75 595956.19 1166117.25 1529740.38 241.2 0 1772.13 0 0 0 235.6 0 0 0 0 0 0 0 0 0 881.93 877.8 0 0 0 0 0 0 0 0 1123.87 0 0 0 0 Methyl farnesoate isomer 1014667.56 994841.31 632475.81 1000013 646771.19 533981.12 1675116.38 1935782.38 1266329.12 575847 878074.25 1640555.12 1038487.69 1650131.88 1287988.62 1305875.38 1457798.5 2154424.75 1380284.88 1214778.38 1216035.38 1649411.12 821227 1480029.12 2266469.5 2456700.25 1989945 1821082.38 2309944.5 2294274.75 2117181.75 1153622.75 1088670.38 1869704.38 1842321 3159622.75 2451973.75 1595058.62 368476.28 1372061.12 1958798.38 1913761.38 991530.56 1432616.12 1326991.75 971644.81 Methylsuccinic acid 547564.94 492041.34 521083.97 397602.09 422146.59 537759.44 558990.75 521187.25 569726.44 700364.19 459874.66 531969 454189.66 539851.12 576410.56 481364.41 539290.69 476999 545425.69 508915.97 478119.97 605040.31 560712.25 561193.56 515406.72 537501.31 541932.31 625020.06 666149.44 544363.06 599634.06 627207 644160.81 563625.94 385370.12 487546.22 684384 471627.75 287187.66 449452.16 485647.91 524548.94 359664.09 634720.19 488616.91 344741 Myristoleic acid C14:1 5182412 4483175 2564816 4086523.25 2609714 2126392.25 10066293 10841835 5733898 2913897 2998235.75 6444617.5 5367462 8680747 4931717.5 12113029 13342685 18835454 14721088 9100595 12215565 12132737 7448681.5 12695408 21533362 19724210 15581565 11653456 26195282 20099264 18700978 7777149.5 7844259.5 9648349 15983636 28469230 22353990 8511707 3552419 6848860 15656085 17866662 6709312 7783578.5 9859056 8857603 N-(1-Deoxy-1-fructosyl)threonine 2986.33 5427.15 2355.72 1814.47 637.06 1739.23 12340.86 4793.33 6487.78 33501.52 10732.87 3128.45 2246.63 3265.58 3755.9 1755.27 6496.41 6371.56 2585.94 5108.49 3597.47 21035.91 3061.32 54470.6 123460.09 9292.12 32402.49 2370.21 16144.89 3059.15 4456.24 5537.5 16735.9 21039.26 4289.21 5710.64 14915.44 10007.04 601.82 2078.33 2657.86 23219.8 5391.79 41405.07 31596.65 1904.58 N-Acetylasparagine 13463.76 16722.69 14994.32 12070 10461.54 19995.04 18337.69 16438 14512.18 36019.97 26024.33 18642.54 14896.5 19042.68 21679.5 11316.77 11713.85 15760.77 18173.15 11227.8 14457.73 22577.29 14799.78 22697.2 41889.5 13868.72 29192.75 17264.35 16315.6 16084.07 17238.44 20331.71 12168.92 12809.94 13190.87 19517.83 86614.28 9960.42 5272.4 11883.27 9200.86 22411.39 7382.1 11575.11 14784.05 8668.33 N-acetyl-aspartate 549439.19 283323.53 382526.59 271692.84 337640.5 467589.38 540718.81 661813.81 575936.69 608888.69 496555.59 316780.66 422244.88 584682 576939.44 665132.44 646521.06 438519.72 421499.72 306091.09 565447.44 653134.44 582603.12 879933.5 561051 616489.06 706209.94 1172319.5 626839.56 583126.25 563171.69 774280.75 678255.81 747797 445609.84 735272.75 1181608.62 451798.66 231485.2 594100.25 508722.91 462182.41 321130.53 691315.25 545304.75 427579.62 N-acetyl-citrulline isomer 8945.54 13689.89 13561.59 9077.56 10496.18 17687.92 13688.68 20727.1 11552.71 19337.5 11638.49 17333.64 13968.43 11653.44 17699.27 11884.97 10956.32 6631.99 6799.61 7445.26 7802.75 9703.21 9815.65 16998.33 8294.73 10930.71 8257.38 8522.77 11582.07 8768.25 12607.09 12816.56 11991.85 7321.67 8034.1 11926.52 13527.44 6046.8 2940.29 5795.45 7354.1 8143.21 4700.7 8538.17 9419.71 4517.08 N-Acetyl-D-fucosamine 35377.14 27819.2 33252.77 24546.53 24734.22 37446.45 28422.04 51741.62 50627.11 31183.96 21283.05 22129.52 20574.73 47358.56 99302.98 11239.18 19233.84 13196.92 13639.54 8137.6 9213.2 15317.38 15038.69 24241.37 24460.06 27489.52 31233.66 36269.37 35315.61 27280.15 25964.76 28955.45 20590.6 24448.98 11806.53 27448.73 24571.72 20032.25 4277.08 12298.35 11484.45 17258.03 6023.29 23135.19 12021.76 8844.65 N-Acetylglucosamine 6-sulfate 47841.78 38183.26 39134.8 28866.07 36640.39 48345.29 41480.08 42183.02 20708.56 47819.64 36289.86 27022.5 44922.2 60141.89 55833.25 42476.79 36005.73 54451.39 46646.14 40012.53 60340.09 56747.96 46462.89 49225.44 39578.05 61086.24 67192.92 55113.85 56593.04 38434.19 48059.64 42506.72 38268.22 54394.76 47135.38 52732.49 46210.03 43428.84 20151.15 62036.95 49111.73 50531.37 35970.29 56110.2 51346.5 37261.11 N-acetyl-glucosamine-6-Phosphate 11842.89 4136.05 8086.64 6066.67 6092.15 15651.76 11363.98 11524.56 11613.45 14117.56 9993.84 7149.09 8781.69 16470.49 13732.16 14046.86 11683.02 7926.1 8608.8 8193.47 23310.22 15529.84 10631.13 20264.99 12316.93 19725.19 15664.37 22390.3 23386.62 15105.12 17465.7 11840.03 20036.66 15145.27 6591.52 27313.42 28564.55 15055.78 7320.37 16421.97 14647.81 12311.59 10907.88 22780.11 14707.42 12545.48 N-acetyl-glutamate 55469.38 55196.36 72254.73 40529.21 55106.39 92329.81 78087.15 63597.43 80729.06 97113.04 79191.82 72564.59 54057.47 70732.25 84857.23 71853.83 80622.48 59147.98 97516.41 44929.11 37967.51 68608.75 108444.44 65602.09 44892.41 52059.3 64453.62 85670.88 52122.09 107716.81 40586.98 99299.15 94459.96 67495.51 36750.2 54564.98 67143.38 67958.88 30868.95 68913.37 53131.62 35684.42 29211.5 92127.4 57024.74 48452.47 N-acetyl-glutamine 61705.55 66248.79 78625.56 51671.32 55001.02 85199.59 87200.88 68812.93 74216.38 90922.88 70883.65 61334.71 55098.47 90295.98 104078.62 56896.57 53917.41 52546.84 61808.3 42828.89 46863.17 65921.17 47873.82 65324.55 59363.73 45436.28 65907.09 86885.84 55030.66 38315.78 51844.89 57147.23 39453.84 55528.49 46207.28 40519.64 72757.83 41309.71 21280.19 64277.88 52983.33 47917.71 33877.29 60513.2 50829.18 32844.13 N-acetyl-L-2-aminoadipate 14166.51 10493.66 14562.88 12946.9 7079.94 23403.16 10228.81 15665.51 14835.88 18435.07 11371.42 12452.19 8954.44 11322.9 19152.94 22483.13 35571.94 25727.52 30570.09 35357.6 24757.45 42226.16 48730.02 35082.05 32028.15 37716.54 51612.45 29078.17 58939.74 42722.95 40296.45 47329.21 37371.68 30836.94 78435.2 38065.38 45180.47 54301.38 12912.73 13603.26 34332.09 32120.7 22863.4 25639.78 24391.04 18416.29 N-Acetyl-L-alanine 96212.52 79617.87 90983.34 46217.46 82816.38 97770.41 68621.78 77764.93 93593.5 97279.69 55790.89 51811.5 60245.7 101210.7 114745.16 73838.28 111990.5 91106.59 80909.69 65080.73 72598.38 93047.9 80103.1 89698.77 84340.82 93875.81 90660.2 139051.11 88831 82969.12 81175.23 81160.68 62751.63 126928.75 81912.7 70886.7 94172.02 52424.93 29966.63 118604.95 74330.96 64393.46 39616.33 99088.04 62322.43 55669.66 N-Acetyl-L-glutamine isomer 62709.5 68327.73 92459.35 56047.8 86055.57 100365.35 97771.79 81756.17 93181.19 103802.03 68930.52 64975.11 62452.72 101418.95 114218.69 74887.78 68238.15 60705.95 53036 44892.49 63499.74 67788.74 57161.05 79619.88 54958.95 55883.88 54829.76 71408.28 60948.04 37560.8 63069.67 66978.38 56865.63 70837.1 49660.61 49898.73 48741.39 46368.07 22034.3 79581.98 61458 63710.69 38723.61 71967.85 58646.96 39350.16 N-Acetyl-L-methionine 275285.19 245577.39 306374.28 211452.12 210127.73 86359.66 263581.28 136271.05 92243.7 245014.58 266178.25 261349.12 225054.95 231067.94 192627.23 94428.48 193708.55 214362.33 226446.92 174455.92 199633.55 184066.31 209193.12 245215.3 230438.75 283314.12 149043.72 360578.53 170630.42 58632.52 284118.69 187127.3 348497.47 226030.42 129800.38 203363.58 209315.81 92123.71 137149.12 251630.38 230595.23 150178.33 124951.15 288601.84 145964.52 142779.7 N-acetyl-phe 814623.5 670787.19 912387.75 652068.06 729436.31 1258215.88 1316980.88 1004871.44 1099634.38 1206380.88 830285.19 913181.69 834744.75 797231.56 921406.19 431278.22 340999 419298.91 430388.88 457180.91 652515.5 694620.69 736676.69 448763.12 522164 431887.84 393517.59 624498.81 617113.06 419952.34 636187.69 568857 725869.25 554679.31 324451.34 453025.41 371715.03 616866.12 330611.91 737135.56 557969.44 341371.28 374768.09 790585.81 543978.56 297553.81 N-Acetylproline 28003.29 19379.84 25010.9 20492.87 9777.16 13787.64 22390.2 10498.86 12442.57 13145.09 12719.85 23168.48 25226.54 20478.65 10065.16 3994.41 16486.23 10484.11 13729.3 16942.72 13403.43 20715.27 21393.95 16865.43 18240.84 14122.7 20522.72 18920.78 14056.64 12236.64 8773.74 10129.28 18006.76 10785.77 13229.9 16057.38 11758.46 24078.08 13106.75 29160.2 26270.91 16743.09 18983.53 28761.49 18206.92 26880.93 N-acetyl-trp 89915.18 70967.59 94516.34 76499.26 61090.41 83055.43 139413.92 106555.62 85756.89 141524.36 105965.51 106147.46 102473.79 93472.9 75092.99 60808.83 48493.64 33995.23 60654.2 76892.3 65332.68 70229.87 89453.07 75049.01 69821.49 42910.36 58046.2 55775.26 92129.16 48767.04 55116.77 61054.14 82598.12 41223.93 46939.52 47421.91 61363.12 65981.32 65909.52 64626.62 82074.04 49615.78 71933.88 69532.94 58881.61 53687.57 N-butyrylglycine 93039.65 111406.66 106409.62 78439.91 85369.66 39743.79 85183.59 114964.73 65612.91 74233.73 56876.23 86111.58 85004.01 118281.02 76600.65 61176.17 87914.77 71150.84 94992.4 109651.91 66068.48 121670.41 95237.27 71269.45 87459.48 63664.48 110306.54 68163.84 135671.64 67199.09 50362.01 42105.37 64454.8 70844.4 85925.2 81618.48 113473.88 76948.68 58832.04 103281.45 103051.37 86184.82 85590.84 148427.91 62574.97 136724.58 Neocnidilide isomer 49106.57 99216.46 33338.31 38362.73 28966.8 38017.5 44743.86 25982.65 35546.52 55838.11 48265.39 37424.16 23594.05 38243.25 28223.23 118355.53 78676.67 82417.66 107916.99 144033.17 83297.41 188808.61 158933.67 124006 87606.97 147132.98 154377.08 107282.77 193087.75 155653.8 40930.33 43153.39 44964.91 95491.15 69175.77 108886.07 158926.45 78226.14 59441.77 80787.91 103211.91 71749.38 115749.29 148383.58 60831.98 51418.62 N-Ethyl-4-methylbenzenesulfonamide isomer 13559.72 10246.86 10366.92 4566.32 8461.77 4011.39 9946.74 7289.41 12963.32 6155.31 30883.65 8628.29 12016.29 29479.67 15709.09 68139.4 62801.85 43430.95 28046.01 29274.85 62492.94 48981.36 143810.48 44975.97 58963.22 90134.12 42596.98 250088.86 95105.13 116187 226448.42 327450.25 510525.59 196522.52 65096.5 85106.77 119919.09 76940 86340.97 135184.38 109282.32 47165.75 15062.08 257854.19 124961.49 28814.37 N-Formyl-L-methionine 86241.66 91219.22 102661.09 69598.58 52021.47 24519.17 78599.09 80535.12 40023.71 36421.96 61919.36 63260.82 66161.87 73326.66 48287.12 51837.3 72469.05 50350.15 69822.09 83896.86 59182.38 72683.65 51283.07 98112.15 69777.24 78152.38 105179.98 77534.53 53632.18 21872.26 55508.89 53869.08 52821.05 49042.61 54211.77 52153.62 46701.66 33454.96 44489.69 69324.9 83692.43 78127.46 75653.33 102418.38 68217.91 59662.47 N-Heptanoylglycine 210979.19 211562.94 239205.61 112173.2 111916.04 58042.65 227090.12 122901.52 129419.27 218782.48 85774.05 137197.17 148674.77 153452.98 171281.72 45402.69 63986.69 63698.88 91196.16 115854.02 153032.61 188710.31 91416.9 49629.14 90105.46 121049.09 145502.58 78007.31 193124.31 118495.82 90648.38 51854.56 73130.47 70999.12 54940.11 85019.84 66097.22 77639.9 56933.12 135234.02 175013.89 83654.98 98030.7 217205.67 88843.54 144711.61 N-Octanoylglycine 333957.34 275785.97 358226.66 243613.67 257250.45 151633.88 464437.84 328318.66 330051.62 465443.59 188048.62 284109.09 255818.48 317092.84 308186.97 537042.69 489449.72 400145 356202.09 439349.84 504984.28 630556.5 518098.5 565204.5 424027.41 524040.5 594604.5 513424.91 589884 509424.22 722783.44 477593.59 405586.03 356690.09 298326 426068.88 300185.84 303906.91 214579.39 305646 476172.84 437372.75 331610.38 637502.69 365109.5 243971.02 Octadecanedioic acid 571052.75 380929.5 477585.5 1081639 622824.81 753647.81 2875588 798616.5 800681 1208499.38 2955848.25 1073689.75 517587.03 653493.44 854963 777991.25 764110 2282245.75 952681.19 743369.25 523770.66 1320663.38 1338155.12 1862131 738306.06 903462.44 826721 1014293.44 1637895 1329488.5 1497013.12 1222407.12 1316088 1107929.25 1197125.62 1793188.38 1978107.62 1239315.25 740986.5 1300400.88 799906 934295.06 1217847.75 829372.81 526548.44 458679.84 orotate 19720.13 23271.3 24903.1 13085.45 22029.54 31001.65 17920.08 21472.33 24135.22 29259.3 14593.28 18003.19 20043.46 28387.1 35754.87 80045.49 29068.08 27164.62 29071.86 19358.88 23172.01 22780.04 29477.09 25480.16 20315.12 27743.36 27185.71 38904.52 26465.19 28822.26 22862.26 29437.96 25635.18 38863.02 21941.76 21774.95 57432.32 15556.01 10374.53 39498.14 18959.98 19793.11 10266.95 24772.59 19856.16 24234.97 PA(20:4/16:0) 16143.22 22332.73 18530.17 19474.9 24659.4 22534.46 25025.8 25310.36 27367 19950.54 22166.14 24596.31 25207.09 19474.73 23085.64 28286.14 34074.71 27170.11 30835.51 33722.47 31284.63 43069.49 43319.87 39427.09 31351.24 43037.68 28826.83 33690.96 42715.13 42300.68 33914.44 52938.98 54372.89 41274.94 39974.74 29686.9 21457.02 45226.07 29103.8 47957.27 26989.12 36638.83 37946.64 49797.83 55113.73 38300.16 p-Acetaminobenzaldehyde isomer 643733.25 391323.97 84878.12 57330.06 54877.56 260542.7 142212.17 101649.4 69874.57 138654.02 207329.61 240321.58 125747.9 69492.27 101212.85 107220.76 60068.46 180169.42 86004.7 73394.49 711520.5 471117.5 124005.43 318875.47 187256.83 118617.41 545916.69 115417.95 76420.58 233807.39 64565.77 404103.09 98763.34 54139.56 45962.41 351652.75 72700.05 23131.8 24774.58 40256.2 37030.89 39943.96 26490.23 55651.16 87041.8 42260.5 Pantothenic Acid 673836.06 597853.69 599584.38 455133.12 617671.44 850500.56 720799.19 758458.94 793977 956298.19 543474.69 591641.44 627745.69 842597 794059.69 602803.56 379706.25 396005 353884.34 371450.5 403335.72 502564.09 530770.06 577227.94 520445.59 396804.41 744290.81 951088.19 580981.19 635880.88 657982.31 558378.69 551159.25 646927.69 363329.09 453962.84 650979.44 465600.59 286310.47 564769.25 528843.5 378958.91 298531.62 667135.5 439030.59 341346.91 PC(16:0/17:1) 70650.86 94567.54 78284.4 69090.84 95072.02 98911.71 87173.91 83775.51 99496.1 94729.96 73495.52 69392.97 69972.41 104474.79 125148.35 127417.35 160073.81 178501 212431.02 169018.61 139995.56 174625.38 189075.36 141100.83 146820.66 169040.5 132274.95 201720.39 175419.06 175798.58 139715.12 162851.2 184893.83 170484.33 122242.99 144818.5 133766.67 142660.8 91980.88 132128.92 148302.2 141317.88 106986.66 169842.83 173402.23 127795.04 PC(17:1/18:2) 72852.26 72565.21 53192.63 51543.23 80984.45 61725.18 114155.31 88157.5 89437.26 88181.31 117380.06 76271.87 77000.72 98484.23 84044.47 79574.66 78986.41 50356.67 58332.82 34700.31 74057.34 39406.44 78274.25 50480.69 47143.79 50645.62 37332.66 69630.23 69085.37 51408.57 59479.71 56941.62 43091.32 58989.48 81299.01 47459.97 37935.72 41844 43134.97 48790.91 76302.59 61342.03 53788.17 56947.42 48004.39 50722.24 PC(18:0/20:4) 2854.98 2747.27 2573.06 4491.87 4413.66 4564.52 6259.4 5237.57 2166.72 4179.43 5856.75 7043.26 3871.77 1803.35 4831.62 3386.77 8439.33 8115.33 7462.82 10341.99 12017.46 25226.97 32383.33 20043.85 10121.57 18968.91 6910.93 5419.46 13011.34 21955.37 15791.32 22560.49 55049.1 23359.38 21653.38 11755.15 4089.57 22257.8 21127.32 43346.81 3141.26 16195.09 28215.23 29625.77 21865.74 5248.06 PC(18:2/17:0) 181884.3 146426.39 171132.7 146006.67 234336.48 253849.44 277621.66 154712.2 211796.81 169880.11 284084.59 225168.69 198354.17 186533.06 180710.2 277131.38 185796.42 163310.38 132691.84 114509.05 237605.64 155315.27 176507.08 152198.31 137150.09 136839.83 100474.77 276773.53 120114.84 150618.95 210836.48 168071.31 143158.8 179755.19 191859.83 137043.81 105316.12 106034.62 97525.84 146356.8 127655.75 101420.06 139020.61 227258.05 141716.47 97267.68 PC(20:4/17:0) 83387.22 103839.52 100881.97 100316 199230.38 179429.48 103877.35 126055.81 197043.31 135058.3 89286.77 98785.88 143659.48 100032.16 131385.36 209880.08 157389.12 248203.8 251912.42 283242.19 143273.55 221776.94 219276.02 226974.94 200062.86 198002.58 192540.73 308743.94 295958.84 336981.53 261815.45 226301.64 251581.58 245996.5 180157.92 187532.5 159918.89 141980.16 132726.58 211634.64 132838.36 192790.52 154359.8 274006.5 201875.06 156762.14 PC(22:5/15:0) 27426.44 40741.87 32627.25 31843.61 33907.23 58823.21 44226.62 34803.25 66672.13 48009.88 44566.85 38258.46 55935.23 24187.73 51907.96 72038.27 103179.34 116611.48 123861.25 107242.44 110479.41 147408.33 139103.44 124737.27 71073.46 82787.94 100480.18 116192.04 124954.34 89835.06 100774.29 107231.26 105347.37 117174.34 85815.34 76952.52 57673.05 68442.51 40252.79 96511.91 102818.34 81792.61 57517.59 114194.84 117027.69 74291.52 PC(22:6/13:1) 5217.99 7724.89 6967.96 6491.81 11463.45 29104.28 13943.66 9777.15 12256.49 13935.55 13317.57 12505.63 12101.25 9210.88 19853.13 26345.97 13144.16 8640.78 10249.87 3680.52 6971.58 11316.46 16430.02 8114.42 4343.73 11464.52 8144.47 14506.37 5904.41 12792.98 6466.8 12645.82 9530.49 9221.18 7494.75 7351.54 4750.84 3950.94 2025.46 16593.96 11911.76 8200.28 8602.3 21021.45 15192.08 9897.95 PC(22:6/17:1) 81285.79 48998.05 68810.04 55209.06 34227.93 66301.91 68666.63 60522.32 30849.38 57824.95 76047.76 96614.34 58895.29 82028.21 66948.52 56220.82 69335.41 63815.06 50058.16 68588.09 26514.72 100248.16 93393.59 95048.47 87537.44 64362.79 32466.11 55556.81 93178.63 81031.91 68622.59 119248.15 51803.67 55112.73 24619.45 22914.41 9961.52 101144.3 60448.54 112157.31 65452.68 57494.59 44627.78 63229.56 99273.02 56937.24 PE(18:0/18:2) 605688 594545.5 652674.06 662783.44 792865.5 833431.69 671100.38 732730 789601.31 821578.19 604973.56 624191.94 711341.5 687178.44 693661.69 815240.19 659427.56 548832.56 545071.75 567837.44 434792 613443.75 615870.19 482673 530805.19 648784.75 450119.09 973418.75 606779.69 647761.31 646748.19 574254.19 471628.12 656002.81 483731.72 508158.16 581464.31 535955.94 438860.5 584748.06 536879.75 565291.81 408321.09 775477.5 639721.56 606421.94 PE(18:1/18:2) 128296.01 197936.52 111955.72 135467.17 177388.62 262474.44 180125.02 227523.89 192480.94 271510.28 232812.2 214163.92 185799.25 163363.83 172351.45 335505.38 166787.05 97038.37 121025.05 79605.04 97921.66 117942.44 174401.39 96533.84 64680.43 104039.18 76373.55 267731 109345.06 116784.62 91964.73 141889.92 142451.95 165745.8 102951.02 88770.34 67571.64 79361.62 50549.61 137295.22 131811.55 118120.02 55276.71 190709.56 147209.3 78182.71 PE(18:1/20:4) 139078.05 231662.05 146494.52 191804.73 217158.45 525751.44 237565.08 214917.14 260878.14 253960.55 261896.48 243315.75 235987.48 183612.06 271690.66 600429.81 317895.66 396816.66 430090.03 262446.88 249230.5 388713.66 423640.84 305513.97 209263.33 313524.66 332665.44 522825.66 329455.5 339208.22 259652.56 416665.91 407718.28 413845.53 277127.22 346307.38 171525.19 152170.36 124915.84 389790.47 332414.38 193437.08 153230.73 491241.34 408820.38 237124.56 PE(22:6/18:0) 211108.25 256168.81 233457.39 228345.95 493616.47 472538.84 284657.53 304824.78 389811.22 327856.06 205161.11 260074.94 298170.81 268865.41 422582.25 477554 214533.92 229021.69 229842.12 211825 208811.95 238147.75 224353.12 191749.45 185456.89 190413.69 218237.92 529647.19 236690.92 316180.53 210093.23 221805.08 196564.5 265708.97 266579.91 199170.5 187337.45 169439.05 143560.53 369416.62 166030 200439.75 177621.64 396637.75 288805.22 211561.48 PE(36:1) 7131.05 7348.09 7874.04 7962.74 7369.48 8725.52 9714.21 9996.37 7677.89 7030.58 12301.79 10603.48 6293.81 15111.1 12607.04 15920.64 15597.81 22178.04 17842.82 15954.68 15811.15 31531.47 47539.92 19947.51 17362.93 32690.32 11650.65 17035.38 19165.79 17396.3 36583.87 45541.46 50094.14 28887.07 25664.44 22091.06 17606.17 20950.02 12152.74 20905.88 20342.25 19616.41 18235.19 33011.46 34530.42 18478.1 PE(36:2) 84968.12 77986.31 82170.42 101493 88095.19 120551.68 117739.77 113424.04 109516.85 132123.17 141922.67 126152.41 100213.25 118180.37 113359.3 140985.09 98119.98 77251.88 72278.71 74992.31 84444.21 134580.25 212381.42 111268.25 76571.96 155504.75 71157.12 149268.25 86449.87 130414.13 131661.95 183640.25 148858.39 150324.92 131557.66 85569.07 101080.77 165057.09 99340.71 158215.5 94938.85 114941.75 121369.59 194414.5 154368.45 96809.25 PE(38:3) 6764.68 12534.39 6704.38 10107.08 10874.01 9547.25 11508.67 12335.42 16549.76 16244.8 18698.44 19606.13 10781.93 12573.04 13878.9 7161.11 11258.69 4253.54 6692.18 6832.37 6810.49 18567.38 24548.39 13277.89 7602.47 13923.74 7672.7 11796.9 13753.58 18986.58 15681.73 31419.99 16738.37 12191.31 15059.93 8242.14 3409.88 7824.13 9743.97 11879.46 20262.38 13584.89 16707.48 21769.4 20751.33 11075.07 PE(39:3) 5625.02 9342.05 5312.96 13286.89 10962.79 7924.08 7474.84 6223.78 10186.95 13025.27 15584.39 15004.94 11298.42 8859.14 9557.27 4810.58 10736.27 4607.75 3964.64 6595.35 10541.91 10359.55 21005.54 15932.19 1967.48 9678.23 1413.64 3837.08 4703.35 14470.56 12940.65 37317.82 19499.24 10998.66 23059.82 5241.25 2583.41 7419.86 12055.42 19418.03 9089.19 13555.62 17467.14 13834.71 13924.16 9686.84 PE(P-36:4) 142973.61 102479.59 120505.26 131680.64 190051.73 325275.78 149049.14 178312.3 185516.56 182834.89 135147.48 133988.05 148198.56 142998.11 130772.88 275335.62 249187.08 196971.67 198430.05 293869.03 227843.58 267144.22 268478.84 201152.12 180165.12 184993.38 208019.02 238381.81 282492.66 245447.39 206678.58 234614.08 233281.2 213276.38 207211.3 216720.8 154923.3 103891.55 129563.31 155418.3 176362.27 209219.98 129889.34 255746.38 241155 127647.16 PE(P-38:6) 264934.59 185835.58 241458.61 240610.44 398670.25 470469.66 265405.84 325842.22 364488.41 320785.47 240824.56 258854.58 262928.25 277858.59 238111.23 268143.03 240566.7 224933.58 215409.48 310537.47 209620.39 245350.33 230190.31 194740.25 238644.17 199267.88 190996.19 268423.84 303116.41 305543.84 242797.23 248782.92 190284.33 232987.08 230510.3 196318.19 165905.3 100421.7 161109.08 193108.62 209162.3 171309.12 165385.27 280436.75 283688.03 133479.77 pemoline isomer 25828.1 49492.3 32240.06 25416.47 21405.53 33425.74 33387.43 39706.97 33086.76 50446 32764.32 38700.26 28369.42 33339.59 34114.19 35420.12 28760.12 22178.95 35058.41 28701.93 32389.26 46377.72 55944.53 28935.64 24143.03 28406.07 34685.55 47788.79 56833.5 27168.52 47671.25 37063.79 46836.74 32183.86 30828.09 28856.93 54826.69 24468.07 23001.35 24247.24 33977.3 32133.49 20661.91 26093.38 29976.58 20793.37 Perfluorooctanesulfonic acid 144011.97 106796.48 166643.36 182787.62 116633.38 145928.05 242205.19 251910.45 222499.62 287239.47 192942.73 206479.83 186944.73 186051 153937.42 139741.61 117518.59 131327.73 120876.79 149651.2 168504.06 165735.31 201244.38 197664.95 266810.09 214593.92 284752.09 234174.58 207791.38 250014.61 282552.56 265004.91 241979.52 151369.61 189298.3 258239.05 406226.5 133276.33 128152.84 122371.81 222941.31 237019.83 159840.23 142395.83 189021.73 92068.99 PG(16:0/18:2) 18814.1 14396.98 16256.66 32711.8 34830.85 80302.99 55643.89 64587.83 61383.98 70425.5 62729.26 54675.14 52658.3 23284.72 57696.22 722372.75 477646.16 441828 410602.97 330486.22 212038.05 236870.14 1024263.5 349247.53 352898.22 646814.44 646721 1344849.88 416297.28 902198.5 586375.94 743345.56 1075526.88 1108006.5 447188.78 313950.88 291049.34 513113.12 208172.05 829517.94 240677 273257.28 166184.42 921337.31 1005441.56 360830.22 PG(18:1/16:0) 23658.82 24968.35 13997.27 11517.31 58252.23 120723.12 33084.28 44360.42 51100.64 76142.88 38210.35 38845.3 37442.07 34935.88 25606.18 204852.36 122559.13 131394.36 199611.3 78866.24 86523.82 65871.82 338436.66 118021.44 94618.2 174829.5 170341.11 403201.66 72548.79 275063.38 203007.88 247772.17 478350.84 364211.53 170320.5 137635.62 121909.1 178129.33 21515.57 214908.05 81769.22 93930.59 63495.38 380535.22 342506.38 71950.92 PG(18:1/18:2) 6319.93 11222.15 3492.62 3804.21 12206.55 39053.58 19783.38 14906.85 11711.98 22188.55 23351.28 10665.21 15284.97 12895.97 7455.16 75076.85 88275.01 114567.85 144575.25 61528.68 52226.18 52307.7 291777.38 71916.01 90758.23 113011.85 132551.86 155956.62 63952.68 144374.31 94832.6 133515.55 298458.91 129368.82 30500.87 59870.98 47714.89 96337.13 62325.36 152821.95 26025.95 18679.14 37036.1 213177.08 222791.2 49776.68 PG(18:2/18:0) 37138.61 22803.69 13032.31 35524.64 44980.64 62782.33 35108.07 50990.69 58571.78 34178.73 25143.72 47003.22 47862.83 33252.37 55746.93 361735.62 263885.47 287574.91 279227.97 226569.3 177604.89 246910.27 966668.69 289454.31 280146.03 433685.41 285912.88 1030968.69 309840.81 719307.25 363723.59 363059.47 741148.06 527660.69 244179.42 161408.56 262309.47 364021.41 166904.77 470438 157358.28 245533.02 73648 478462.78 559308.56 125626.81 PG(18:2/22:6) 5449.69 6291.19 4081.42 3928.51 5317.61 36419.72 11673.16 12423.38 11330.12 30077.82 1966.27 10734.12 9279.26 5960.4 17318.21 18444.13 2557.82 13745.06 14471.14 11744.8 8989.38 14504.37 5407.52 10087.8 20844.26 11575.32 25249.7 18760.17 26526.43 29850.01 13504.36 15971.89 16305.03 12558.9 11692.5 6582.69 14953.25 0 2431.42 5190.31 7659.84 6267.51 7862.93 25136.51 11952.21 0 Phenol sulphate 17017720 15598112 13350072 6726878.5 9474139 11902348 19448430 21423976 10161441 6929612 5261611 11858601 12059951 13007499 2334044 3686000.75 7456835.5 825048 5426026 537867.56 915359.31 6522036 492664.41 507755.16 517406.84 650356.5 4663316 391002.78 495510.91 167601.05 500847.34 1161665.75 506784.88 202526.62 6108300 626993.5 1930641.88 1133260.75 7417239.5 437533.28 2704546.25 10115747 4714084 553315.19 2036425.62 2605516.25 Phenylacetic acid 707177.56 881104.06 410543.38 268298.47 329661.5 426429.75 815639.69 545872.62 271903.5 732321.94 590370.81 447869.72 193821.06 403553.25 370077.5 47612.82 58028.58 83534.76 75753.81 76351.73 74766.71 91166.55 73189.96 101747.25 125743.85 51746.68 120380.59 107663.63 64930.89 62576.37 49993.43 68181.13 67713.77 61170.61 91746.16 76468.48 347746.66 39145.45 43874.78 56168.99 46341.48 82364.6 45353.14 46415.88 48998.47 36832.28 phenylalanine 1404918.62 1179714.12 1396418.62 1096385 924679.81 2373395 1655880.38 1964783 1954491.5 2117072.75 1842507.5 1728542.38 1507547.88 1778659 2009308.62 1420817 1448524.38 1092381.5 1322113.62 1232032.25 1249079.12 1429186 1874357.62 1626712.5 1379737.12 1211634.62 1329615.12 2157054.25 1838588.38 1452957 1737142.38 1698543.62 2157446 1734810 1131850.12 1205918.12 1999735.38 1458338.5 699319.31 1342459.12 1236029.88 1236648.38 706989.06 1727473.62 1302009 772295.31 Phenylpropionylglycine 818404.19 674614.56 916631.25 655311.44 731739.94 1262314.38 1320247.75 1007650.25 1102599.88 1210278.88 832582.81 916201.69 837514.5 799848.06 924418.94 433227.34 342576.22 421304.16 432543.5 459755.75 654728.06 696540.75 738573.44 451143.41 524466.06 433964.84 395726.38 627709.06 619746 422176.5 638259.38 570816 727720.5 556771.88 326139.47 455058.25 374200.78 619486.5 331867.41 739224.5 560374.56 342810.03 376086.12 792541.5 545565.81 298561.44 p-hydroxybenzoate 789970.56 631162.69 854565.69 942710.75 452240.41 430828.88 704263.94 1009926.69 971199.31 1139899.25 1097398.62 858200.94 749847 753758.94 525658.12 222079.73 146502.81 166814.19 203187.52 151062.83 769315.19 150432.61 150060.25 178205.5 144884.77 75349.91 226905.3 131379.56 118213.98 142186.89 98896.41 137722.22 165082.86 55582.2 217575.77 242200.56 410720.97 387341.03 436912.97 340167.41 91762.1 244586.7 225101.19 92807.38 84515.41 190283.08 PI(18:1/20:4) 1140.58 0 0 47721.66 123093.57 0 10603.1 7979.05 1738.92 27319.28 34486.25 29900.83 1507.03 9316.42 3726.36 27435.27 30099.2 4846.47 2728.5 8882.92 26972.08 39461.38 520384.5 87193.7 13214 191041.55 12142.46 37372.8 19048.49 19988.62 20653.72 843841 271501.34 11458.94 198016.5 9097.36 0 414102.09 281289.91 763126.81 134212.22 383909.66 728685.56 415121.09 403059.41 360111.03 PI(20:4/18:0) 851880.94 1016752.56 783360.44 782156.25 3083035.25 1147709.25 1914681.12 1143543.88 2311165.75 1774418.88 1223970.38 1379926.62 1481210.12 1043521 1178135.62 1714398.38 1137581.12 1365132.88 1563194.5 1972248.62 1790741.38 1202135.75 1595885 1001588.75 1100935.38 1116363.62 856220.81 2394468.25 1622163.62 1398796 953011.44 1103537.88 912970.69 1405829 1138340.12 1015307.5 338449.12 544642.75 459973.84 1414481.12 1114423 780050.44 786066.56 2163082.75 1560291.62 741011.81 PI(22:6/18:0) 15053.33 17411.49 10654.81 8904.56 41847.56 17197.67 19182.41 11981.01 34445.48 34671.3 20205.55 23495.48 24560.04 18399.5 17723.73 20642.17 10738.86 8280.88 13719.74 20184.5 13879.45 9609.22 12592.11 4541.07 12798.07 6944.56 3898.71 28847.71 17378.61 13173.77 4108.33 12722.19 9039.01 9722.43 11615.32 3992.78 6266.86 6357.83 6668.13 17985.15 9455.69 3333.75 7811.02 26278.77 18832.87 10441.45 Pipecolic acid isomer 35338.39 39669.98 40557.51 35281.53 32294.85 39005.64 45194.39 40651.42 46067.89 58409.51 50586.42 47602.31 41482.28 40350.79 55551.77 26215.56 27113.15 22450.45 28141.3 17476.9 30681.19 25708.17 27711.34 48185.56 25020.99 32304.83 50348.87 38281.94 36222.25 23916.22 30252.04 33082.64 26690.95 22644.43 31185.92 36356.78 29292.85 29409.2 9359.47 24396.56 28254.6 28763.46 20670.75 31341.88 22757.9 13676.01 Pramanicin isomer 51117.22 28519.38 42252.89 69069.06 32367.08 64607.39 204107.11 69564.61 38315.94 82988.09 143236.14 91288.66 72092.99 35379.3 68180.82 76384.09 46545.59 146982.81 29952.19 33868.25 121869.56 69678.37 86987.24 128787.02 72975.52 105975.45 59972.89 117743.81 83300.62 90130.81 76665.35 86424.99 71820.3 70898.82 75741.87 100442.26 45202.48 46480.48 21416.66 44423.18 50800.74 51456.06 69168.27 58581.43 35382.71 23349.98 proline 607279.81 556990.56 644691.81 528820.56 510947.16 844262.94 794437.5 953615.31 927861.75 1235646.12 1090663.38 880118.75 742274.94 915584.19 1047461.81 1250726.62 1259303.88 753341.5 942899.69 599502.62 803198.19 616337.81 1291582.12 996128.19 682804.75 816417.19 575914.56 2359895.25 705806.69 697440 1182498.62 1075905.38 1750953.5 1393241.88 583164.06 552715.25 1176065.12 770683.25 472321.88 947084.75 572389.44 602205.31 326349.06 1219034.12 711022 459971.53 Propenoyl carnitine C3:1 31963.18 36930.23 42973.51 30889.24 6063.29 14947.14 35066.87 45028.04 8825.53 27693.34 21496.67 29764.9 34243.02 31816.81 21125.08 13989.12 23436.19 16980.89 21840.96 20354.76 32200.48 29243.86 32992.45 15716.56 40935.75 45353.95 105137.88 43038.79 17310.51 39307.12 27304.46 22450.47 51713.28 15184.55 16886.19 33418.44 25271.72 20204.25 23585.65 23838.94 19268.22 8306.91 13693.95 18264.54 16289.25 12106.6 prostaglandin E2 313132.03 212197.05 213470.62 329369.66 272309.31 210088.52 163726.67 172258.17 289944.88 248752.17 274729.38 229949.06 364081.28 206794.83 294184 191608.11 413012.91 391585.09 325984.84 344889.75 236934.81 415935.25 264101.09 446535.25 275281.72 396672.16 235588.64 254315.58 321999 391696.16 196117.98 326772.16 422184.09 294430 320499.5 201485.3 195791.81 165816.12 247308.95 274379.72 331075 399383.88 241537.62 101397.54 331364.53 262350.19 PS(22:1/20:4) 154320.02 375964.97 275151.34 212031.62 522832.72 389182 237460.67 242276.81 320892.09 207748.14 130892.18 205504.48 188573.75 229099.95 452209.75 343851.34 170791.98 156366.73 179469.27 221469.95 138558.7 127787.66 168512.5 171740.67 225432.33 197592.8 158949.42 356512.34 192894.64 282676.78 108797.44 173160.14 132072.27 214206.62 122968.81 108070.44 106891.98 184705.05 198962 229280.55 156758.69 106326.72 174083.75 247308.88 251074.61 249996.14 Pseudouridine 384605.22 387307.34 371812.88 259464.5 363371.03 448455.12 368911.78 398995.22 503106.16 500615.72 307958.78 329905.78 352514.53 453179.09 561975.06 406388.5 482072.09 408010.72 424492.09 334438.25 405511.91 414435.38 429513.66 446593.47 301249.84 441891.38 560415.5 668469.69 419706.5 330729.78 397870.34 372444.59 307730.09 447217.53 384137.41 378183.16 434201.09 302791.84 120152.44 477851.75 407960.16 367383.34 231221.95 553778.75 317935.84 273258.78 Pyroglutamic acid 3413669.25 3021185.75 5803771.5 3089538.25 2956461.75 2820386 3091730 4127666 4062289 4045327.75 2529988 2370075.25 2090442 3050198 4255383 2762320.25 2643101 2520179.25 3210805.25 2747777.75 2656262.75 2539122.75 3194923.25 2456531.75 2660725.25 2354694.25 2767974 4232310.5 2999883.75 3218344.25 3154667.25 2302883.25 2516141.25 2562148.25 3747336.75 1971150.12 4615859.5 2609347.5 1333450.62 3658090.75 1811990.62 2087245.88 1514369.62 2310985.5 2588536.75 2902780.25 Pyruvaldehyde 2818572 2554391.75 2773607 2232198 2307578.25 2751254.25 3124103.25 2791826.75 2943249.75 1254192.12 2582088 2933183.25 2480390 2955375 3133444.75 2511849 2982054.25 2436594.25 2883482.25 2802739.25 2619419.75 3245035.75 3039193.25 2874960.75 2717699 2918006.75 2683282 3529534.25 2424560.75 2985718.25 3284039.25 3303090 3346959.75 3097579.25 2115059.25 2752612 3728104.75 2626121.75 1528585 2286084 2464881.25 2827067.75 1931444.62 3329596 2607043.5 1880460 pyruvate 19029478 22132080 19763858 14120939 14271072 13337720 13517505 14964747 17532726 13045365 8562580 12971640 15454584 12148740 13081325 24518002 21351594 11267483 6061400.5 7940858.5 11203105 12877555 10595836 10548003 7441129.5 10390539 7147314 18741310 8604244 11372073 6915941.5 18104768 12148608 14826157 7503140.5 10041272 4408280 12774067 15461808 27717294 10561047 10101156 7621705.5 20505304 10763686 11597987 Retinoic Acid 342050.34 378713.16 437436.59 587074.56 464047.59 207060.3 803929.44 123779.04 298191.22 370394.41 766101.19 539622.31 295302.16 285619.06 125369.01 382741 247528.55 378235.09 496957.25 340773.84 300659.34 486341.38 586734.5 564625.94 198695.45 394888.91 488719.41 374376.84 228782.98 495931.53 734698.19 362731.28 447153.09 283025.5 946862.5 356753.91 3815999 359408.91 658839.44 373699.91 278248.34 256676.95 450493.38 345927.69 2153341.5 398725.28 Retinol isomer 30272.38 33724.51 17050.24 19069.21 0 104252.56 51363.84 23481.37 57362.38 21310.96 89418.51 17392.33 20642.19 45016.61 53961.38 89966.09 49051.48 103236.47 32228.59 40053.54 91538.93 83684.75 116337.84 53424.09 64628.04 96328.2 108868.29 319768.56 41283.29 64002.18 130479.1 42818.61 74724.2 194025.95 31708.92 57201.66 88551.13 141655.42 27992.72 186165.12 42582.22 18030.61 57245.33 183941.58 130777.84 101537.54 Ribose 318579.34 275480.59 306825.84 237860.23 256900.25 309774.88 335743 319363.66 329155.97 427647.62 297987 318436.72 274303.41 318289.53 338879.72 273876.75 327335.97 270867.09 325499.28 299692.28 282432.97 345202.75 312344.22 328889.09 293375.28 304609.5 295129.66 390690.22 408032.62 323538.66 350742.47 369173.12 367719.47 329741.97 223131.88 304694.28 403958.53 255578.14 163510.61 249641.05 271096.41 317029.38 203692.39 352991.25 270044.16 205069.5 Ribothymidine isomer 18369.17 10701.52 12118.42 7793.14 12719.05 18589.66 13496.41 13635.41 9854.64 11774.35 9117.66 13519.97 11677.44 17694.93 12726.93 15689.13 13006.39 9666.17 8084.16 7777.84 7417.36 13474.23 12450.87 15285.95 14094.95 17470.6 14722.53 21646.9 12957.06 12538.01 13345.29 10328.5 25557.41 11835.7 12211.77 9750.03 10898.35 13297.98 3981.6 11808.91 11914.27 8624.78 3969.86 19524.05 10482.99 6306.24 Rubrosterone isomer 142053.77 425411.75 93677.69 87934.84 59578.67 113110.18 76522.38 49958.11 80077.13 89274.45 88323.16 67756.85 88757.22 75436.02 55115.06 48934.02 59123.07 68353.46 205860.62 134963.44 35480.9 97627.59 98838.99 61628.32 41027.69 40721.68 57179.92 90795.41 28549.13 30423.07 56241.1 27593.96 57942.09 53833.05 161973.27 52149.44 147328.33 57018 63771.23 55727.67 22041.67 47877.43 90643.81 39217.46 38924.29 49363.71 Sebacate 316258.53 308102.03 226392.42 194876.92 154077.86 268579.5 285610.84 300989.47 194340.23 333975.28 323878.47 364775.34 181247.75 280001.38 298846.28 194870.14 240696.86 313269.06 438830.47 271554.03 398003.59 324251.22 309631.72 417394.12 515730.59 601457.5 737450.31 451931.34 331424.03 381758.25 305272.56 248075.5 259885.14 256149.44 234711.12 523915.16 616809.94 178697.58 166498.36 211077.8 193342.8 185562 154108.84 204226.12 250060.2 129072.54 Sebacic acid 407796.97 245289.58 255985.17 205357.44 53309.57 224555.17 254116.02 348339.91 129525.53 325459.78 226502.67 241799.19 144412.16 308881.47 236508.39 86309.73 124984.77 213636.45 179822.8 111925.02 262827.34 145161.27 153424.77 207080.3 309896.72 372431.34 836324.19 485477.97 193359.5 305481.09 195654.7 180198.92 222331.05 104844.26 100148.46 220396.02 288635.78 79957.01 78294.87 110521.49 36388.46 43157.68 35185.01 29077.54 32305.2 31769.68 serine 429175.41 328192.88 473853.47 423349.66 319618.91 421719.34 545936.88 748074.69 597048.12 739256.69 715880.56 640156.06 466737.66 557333.06 656520.25 649149.25 664713.19 411246 577966.31 511564.75 542097.31 483602.25 661231.81 690448.56 550270.06 604461.31 582134.5 901230.69 638531.31 644767.69 732687.69 658567.44 754629.25 470374.97 457739.72 537867.12 901722.81 490413.59 290700.84 382877.59 477751 491957.25 316208.22 610797.44 521586.53 352806.38 sn-glycero-3-phospho-1-Inositol 12849.25 13353.97 11515.4 6333.5 11706 21397.69 15545.38 12967.35 21370.5 18107.56 10184.85 8421.02 13818.38 21707.83 24365.99 14043.57 15802.82 15888.07 17715.79 9238.45 15620.22 12808.5 10756.58 15713.34 9176.07 16831.08 14400.31 31591.49 12476.24 10861.59 11555.07 13940.94 18863.62 18470.43 14850.95 11974.26 23548.35 10536.65 3881.26 19256.21 12834 13745.02 5892.63 18862.54 10545.21 9860.38 sorbitol 301696.03 238456.69 291080.69 251248.8 175706.25 251915.38 264061.91 290261.97 268574.31 328984.47 222355.5 288979.31 219547.62 255554.12 267657.84 216710.52 250994.05 1245391.88 229783.77 210002.36 231757.95 256195.58 274352 258464.52 268372.19 219433.48 314907.47 238129.48 273017.47 253928.42 271578.34 261533.8 367130.62 231535.48 319865.41 267275.03 806111 199880.62 122435.38 373994.41 216781.75 237147.38 153781.61 190096 215248.33 228371.27 Stoloniferone C isomer 21792.98 26222.26 13332.51 18085 22724.81 40022.35 38771.51 31148.94 23533.12 33598.38 23716.01 13624.26 26199.03 25793.22 19043.44 47751.58 54593.43 40801.06 33662.27 32137.31 41258.78 47783.89 50400.1 21866.89 37371.35 33452.89 39777.3 41234.16 47538.67 42503.93 45518.47 20902.79 31674.83 35377.02 34523.18 13027.18 37343.4 16284.32 11635.14 22715.88 35208.5 28026.74 22335.84 25668.97 21055.69 19476.7 Suberic acid 614907.06 359223.34 425236.72 185379.39 350697.03 26223.93 162622.61 156669.75 460880.16 69797.19 397203.47 164379.09 135614.47 181764.89 126409.15 285421.91 699619.31 310122.47 310751.62 194759.17 127054.41 238973.48 401492.47 117241.75 211121.8 125107.51 331863.28 147704.94 79275.4 44723.34 535775.38 104846.04 300533.03 131052.12 814732.25 313521.41 344957.34 308134.78 116165.59 76023.23 19654.58 454336.66 122390.88 167558.05 216130.5 44206.78 Suberyl Glycine 12507.14 6665.35 9566.56 5296.48 7386.55 12318.09 10908.74 18130.57 8688.89 11454.68 9559.26 11064 10904.02 10670.86 10044.86 12703.39 19184.38 13029.5 13177.31 13114.36 12574.98 16452.75 15819.9 19750.42 10807.11 17541.46 17281.48 14294.13 12624.09 17319.4 14192.04 13141.17 14497.74 10413.58 14480.25 16752.52 21544.46 8864.45 5934.52 7491.51 12368.54 13941.19 9721.76 12092.11 9886.14 8942.69 succinate 3408883 3803594.75 3230082 1768872.38 2095089.88 2034752.5 3386890.75 2075951.62 2434516 4528426 2749290.25 2744251.75 1970871.38 3828057.75 2793169 2418486 2029235.62 1562722.88 1957916.62 1381111.38 2414297.5 2273572 2638627.75 2120943.25 2660225.25 3022194.25 2810468.75 2701669 2114342.75 2498526.25 1716986.38 2002739 2036888.62 1952971.38 1429225.88 2119770.25 2827336 2268078.25 1065499.88 2258089.25 2659191 1812509 1250396.5 2660306.25 1775613.62 1701252.62 sucrose 483448.78 265513.47 438143.09 382062.5 131111.2 1221126 791908.5 354181.66 348866.34 4216781.5 91432.69 412823.28 142275.31 446730.84 401425.47 131138.58 81262.72 445333.34 1798354.12 169713.02 107882.88 151221.31 410109.75 97712.3 129629.59 49852.08 245799.45 4254659 837438.56 68548.81 233405.69 61124.27 203455.36 66568.59 639922.69 96975.62 4239175.5 769605.94 118152.3 336384 51779.88 184224.48 78875.46 75569.46 274259.72 635683.81 taurine 2955249.25 3428215.25 3066142 3609664.75 2641402.75 2607676.5 3616656.25 3572680.75 1450011.38 1509035.88 3868366.25 5110254.5 5675022 4386131.5 2020318.62 3310814.25 2676439.75 3620212 2232094.25 2089120.12 4143151 3755400.75 4304442 2167207.25 3135143.25 2826241.75 3556626 2313360 3051280.25 3108649 3363079 3269397 2862041.25 3996957.75 3202578 4450064 7991607.5 1773947.88 1949016 3560760.75 1915645.5 1613296.12 3264488.25 3872736.75 2704221.25 2735936.25 Taurodeoxycholic acid 262554.47 107305.91 214068.23 221799.67 287869.44 268537.5 216279.33 446128.5 293152.12 564358 783105.5 303857.84 308741.47 360400.66 185603.25 1612525.88 502101.91 496783.16 1612368.38 1671639.62 985926.25 938562.94 1247634.38 1907389.62 1395070.62 1453449 1114353.88 1794340.62 1004894.75 795031.31 744214.5 8303812.5 3491666 1565745 1815305 553411.94 882624 2427829.75 2162016.75 4555515 1300439 6362636 5492540.5 4800098.5 5065577.5 1983066 Terbutaline isomer 43011 34420.21 32661.96 69069.06 32367.08 64607.39 63373.86 36762.03 49645.95 59508.06 25257.89 37172.98 39880.58 43877.66 35434.82 25151.22 34371.5 27204.58 18202.57 25080.73 26047.65 42421.11 34299.9 30318.55 19601.57 32038.83 24200.81 34563.04 39309.61 37742.1 40138.14 18987.34 25332.6 32376.16 19990.67 24090.85 22422.98 22194.94 13488.67 19886.99 29763.09 27189.93 17977.03 34021.25 22412.1 15142.09 Tetradecanedioic acid 62452.57 58517.74 60258.83 60074.85 36911.92 41579.7 77674.76 62742.7 48067.03 34812 45729.27 76811.41 67672.65 70248.18 43032.55 98824 155361.59 135114.12 183879.45 166898.33 159195.64 202305.27 200482.19 173254.14 127860.31 147712.61 167656.83 118700.99 241631.64 191885.56 224415.17 237328.64 246580.77 177859.06 127662.98 170233.67 235225.44 110071.21 82282.71 98245.84 204445.67 182880.95 95976.4 127754.09 156884.92 58398.94 Tetrahydrocortisone 105958.35 62585.18 96156.56 63839.45 59479.82 37600.57 137479.27 180922.58 117702.91 185896.06 76479.65 109228.44 154654.91 139112.69 144195.36 112674.04 87789.37 67232.09 68533.8 72602.24 74015.29 144169.8 116026.15 124515.15 87587.5 95452.56 97362.66 87991.84 188098.8 113478.85 111321.12 126772.88 161782.02 75330.19 75791.6 103353.52 93593.31 58077.36 66806.45 62307.99 209021.67 98449.28 125325.02 149269.11 107193.88 78302.05 threonine 411035.78 349722.34 451701.16 399888.78 270855.66 478565.16 557446.81 862329 703235.25 935784.69 866265.94 645289.5 491873.72 650088.25 786107.25 883585 950526.31 587535.25 718631.75 647428.56 617142.25 628000.19 959496.56 859844 726640.5 698517.81 668633.5 1094390.62 790189.69 883794.81 914099.44 933213.5 1114884.62 702639.19 461794.91 588838.12 1319644.38 589091.5 310959.5 407741.28 501381.41 483138.59 288355.22 699783.81 659324.81 361542.62 thymidine 796679.25 654485.56 726194.5 539736.69 732600.19 1415308.62 687179.06 1229615 1185193.75 1298565.75 689123.19 744225.94 827819.19 790702.81 1003458.56 725006.06 881012.5 1021345.44 794394 1067243 882039 707565.81 815098.75 1089474.62 704743.25 1151116.25 993373.94 1404774.62 704155.44 949124.69 1314863 749773.44 1151167.25 1345577.88 1112305.38 741357.75 902977.19 701895.19 463841.91 796284.5 510996.59 612149 417062.66 1284765.12 434217.25 545559.06 Tiglylcarnitine 16213.52 20772.66 15469.1 25468.19 14056.58 13721.96 25561.16 11403.61 8298.03 7800.9 23318.26 17980.76 27230.95 19375.1 13977.05 11649.37 12011.88 13412.74 7068.42 15764.51 12156.4 17982.83 21468.6 14289.07 24673.17 18666.99 26461.59 10167.99 16571.84 16582.08 11877.98 13639.17 17596.93 5392.01 29004.78 17639.15 26342.33 12242.27 10696.86 18273.5 22337.04 12571.71 6567.52 10859.7 19500.47 20776.44 trans-3-Indoleacrylic acid 30151.82 9284.9 16757.8 26383.54 21128.73 8173.8 29080.97 33044.6 27351.89 33513.08 18425.72 22798.33 19504.77 25443.82 24897 33880.48 47589.91 16277.02 20462.21 21724.46 17631.92 10556.32 46692.11 6075.14 8693.69 14111.23 2337.58 26700.03 18833.55 9391.37 29950.7 15485.86 16397.06 30954.83 21622.31 2370 16981.98 23505.83 13362.99 40455.77 38899.64 18670.17 7670.1 22613.98 10321.72 9485.81 trans-4-Hydroxycyclohexylacetic acid 311172.84 246897.7 249625.67 205061.42 195021.45 52731.23 127512.48 122711.37 315889.53 106781.01 295670.5 187998.42 129670.97 137100.64 88227.02 147364.14 444771.53 196225.61 166084.14 192429.98 174807.88 166624.72 321022 64920.07 52445.46 44265.3 238986.3 186311.92 38933.98 39300.36 332248.91 39536.15 174384.75 71881.66 559044.19 96819.43 283394.41 291024.38 111702.06 66507.86 57899.62 359010.12 81828 159079.31 132250.52 24572.49 trans-Cinnamate 144570.14 114748.9 138893.39 111751.72 84927.02 239444.73 167684.3 202150.2 192342.12 228785.98 184636.39 170713.72 150281.5 174069.48 207279.92 144982.86 145318.3 104845.56 134799.52 128850.97 121782.2 142508.69 184306.52 163655.23 137529.45 121484.98 130840.63 224078.12 192211.5 149626.56 173423.69 164061.31 217392.7 171452.55 108506.91 120552.71 207297.14 147899.5 71021.9 135708.86 129420.66 124383.84 75487.47 178562.95 126618.04 75107.51 Trihydroxycoprostanoic acid 65899.57 47304.7 79881.91 139694.98 83946.81 84488.35 103546.48 92353.79 66766.85 170083.77 147233.42 147639.64 75740.09 90982 73735.31 81493.15 108400.09 61533.94 81799.34 96470.38 127355.77 159777.81 211345.45 172677.02 105795.62 116018.02 125098.35 88264.72 99961.12 128401.76 104017.2 215154.31 203621.75 107688.91 109859.46 93361.98 114387.18 99055.35 124146.93 139001.11 210205 243632.92 195914.05 166193.59 235647.75 92456.63 Tyrosol 4-sulfate 228442.75 141545.61 155862.25 116467.56 96067.41 220465.8 139284.02 219164.58 179691.55 326171.62 159002.66 213314.52 150716.41 347004.59 223138.2 209033.62 150774.39 109094.96 90389.88 56515.5 95415.73 108408.28 118488.68 60518.09 74469.15 71008.38 93079.68 52724.83 91612.34 94671.96 37819.93 120425.45 93607.55 138248.8 139064.05 120682.48 167867.52 197679.11 60653.59 306563.53 373078.88 227787.39 187735.33 166500.14 224505.89 105809.91 uracil 318015.38 297128.22 261114.38 208590.92 350345.34 506719.5 273279.66 374223.97 418106.53 411565.09 231619.2 254895.3 303995.41 313258.12 372422.62 317479.59 325861.5 382345.59 321492.41 351705.16 308758.81 268786.91 315817.5 329675.03 214803.44 376803.62 313871.22 465113.91 189994.02 295356.16 354975.75 223847.14 310026.16 362151.59 346732.91 254181.81 186754.44 305125.22 162004.5 329674.88 179367.77 247990.77 165717.67 508805.34 188457 247599.58 uridine 1233428.5 508082.72 678411.69 483272.25 691263.81 821132 937967 1043821.19 971041.69 1038517.81 801376.69 687789.25 744456 1072265.38 825377.81 970993.69 888146.06 726257.19 774943.81 915636 1289524.12 1207309.38 1133308.88 1457830.5 1084230.38 1508109.88 1437095.62 2165591.5 1341409 1436861.5 1411767.62 1115019.38 1383894.62 1075432.62 710701 1517151.88 1638068.38 1467268.38 492450.09 1151748.5 1098710.38 960275.75 834648.19 1697259 1044177.19 856008.94 Urocanic acid 843047.5 1013061.56 1461426.12 773950.69 662082.25 111098.63 352694.47 523163.38 903510.06 283465.47 115115.54 264598.78 141156.77 170975.55 220494.02 243414.67 311295.41 209456.8 420846.75 398337.34 197296.95 202243.11 216672.92 287845.03 327994.22 113763.27 254791.81 707066.69 191134.94 102303.45 150719.14 129335.24 307109.88 283386.03 891119 87971.16 501928.47 533994.06 217323.98 293459.59 85945.32 515636.88 219699 87612.19 149921.5 545998.44 n-acetyl-ornithine 153456.12 126361.88 158275.53 137964.48 111017.34 255779.05 190431.25 195722.7 249402.62 264288.62 252467.31 216473.88 172646.42 234031.89 230431.73 7019.9 7750.3 8589.09 6632.59 5520.24 16228.7 14094.85 10561.64 26582.42 12764.92 15415.25 19855.42 12840.41 10934.96 13141 8460.64 21665.58 16038.83 11470.29 11371.21 19878.69 23638.21 8593.97 14651.31 39694.52 50220.7 36507.2 18011.67 67891.81 46628.25 45910.7 valine 1236491.38 1093693.38 1553300 1227223.12 742252.81 1936243.38 1726178.62 2258627.75 2046473 2280565.75 2410424 1941697.5 1439576.88 1716219.62 2108727.25 1910306.38 1959847.88 1310616 1667155.12 1547997.38 1633100.62 1773555.38 2376249.75 2114769.25 1729925 1592329.12 1700402.5 2118549.5 2201186.25 1845438 2139071.25 2482532.75 3277950.25 2034808 1406801.12 1616544 2754177 1519782.5 917259.81 1269923.38 1506129.38 1520739.38 780183.75 1621556.5 1693086.38 1053987.12 Vanillin 4-sulfate 122375.81 98198.66 94727.87 62007.58 53572 45358.15 100215.49 116546.38 98625.88 181835.05 68439.07 103077.91 82593.72 117774.1 167663.48 151901.06 98340.77 49706.3 29308.74 38060.62 89161.05 54944.49 76951.65 46915.16 26754.42 46425.88 42004.85 36666.23 52865.41 67418.25 55023.14 78851.18 69955.38 85470.85 56574.67 114942.3 93568.96 101360.65 33043.41 117799.6 162771.58 119542.18 106310.84 70304.88 116055.16 55862.14 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name 1-(4-Hydroxyphenyl)piperidin-2-one 1_6-anhydro-b-D-Glucose 10-hydroxy-2E-decenoic acid 11-deoxy-PGE1 13(S)-HpOTrE isomer 1-Oxo-14_17_20_23-tetraoxa-2-thiapentacosan-25-oic acid isomer 1-Tetradecanesulfonic acid 2',2'-Difluoro-2'-deoxyuridine 2_4-Dinitrophenylhydrazine isomer 2-aminobutyrate 2-dehydrogluconate 2-Deoxy-D-ribose 2-Hydroxydecanedioic acid 2-hydroxyglutarate 2-hydroxyhippuric acid 2-Hydroxyvaleric acid 2-Isopropylmalic acid 2-keto-isovalerate 2-Methylhippuric acid 2-Nonenoic acid isomer 2-Oxoadipic acid 3-(Hexane-1-sulfinyl)-N-N-bis(2-hydroxyethyl)prop-2-enamide isomer 3-[2-(2H-1-3-Benzodioxol-5-yl)ethyl]-5-oxo-2-5-dihydro-1-2-3-oxadiazol-3-ium 3-hydroxy-3-methyl-Glutaric acid 3-hydroxybutyrate 3-Hydroxypropionic Acid 3-Methylglutaconic Acid 3-Methylindole 3-Ureidopropionic acid 4-(Decyloxy)benzene-1-sulfonic acid 4-Acetylbutyrate isomer 4-Ethylphenyl sulfate 4-formyl Indole 4-Hydroxyisoleucine isomer 2 4-Hydroxymandelic acid 4-Oxoisotretinoin isomer 4-Pyridoxic acid 5_6-Dihydrouridine 5_6-Dihydroxyprostaglandin F1a 5'-Deoxy-5'-thioinosine 5'-monophosphate 5-hydroxyindole-3-acetic acid 5-hydroxyisourate 5-Keto-D-gluconic acid 5-L-Hydroxytryptophan 6-beta-hydrocortisol 6-Deoxohomodolichosterone 7-Methylguanine 9-Decenoic acid Acetylglycine Acetyltropine isomer aconitate Adipic acid isomer a-ketoglutarate allantoin alpha-Ketoglutaramate Aminoadipic acid Anthranilate arginine asparagine Asparagoside A isomer aspartate Azadirone isomer benoxinate isomer Benozic acid Butyl isodecyl phthalate isomer C14:0(Myristic acid) C14:2 C15:0 C15:1 C15:2 C16:1 C16:2 C17:0 C17:1 C17:2 C18:1 C18:2 C18:3 C18:4 C19:0 C19:1 C19:2 C19:3 C19:4 C20:0(Arachidic acid) C20:1 C20:2 C20:3 C20:4 C20:5 C21:1 C21:2 C21:3 C21:5 C22:1 C22:2 C22:3 C22:4 C22:5 C22:6 C23:0 C23:1 C23:3 C23:4 C24:0(Lignoceric acid) C24:2 C24:3 C24:5 C24:6 C25:1 C25:2 C26:0(Cerotic acid) C26:2 C26:3 C26:4 Capryloyl glycine carbamoyl phosphate Carnosic acid ceramide (d18:1/24:0) Cholesteryl sulfate cholic acid Cinnamic acid Citronellyl propionate isomer Corchoionol C 9-glucoside Corosolic acid isomer Corticosterone cortisol CPA(18:0) Cresol sulfate Curlone isomer Cysteine S-sulfate cytidine DAG(15:1/22:4) DAG(39:5) deoxyguanosine deoxyuridine D-Galactonic acid Dihydronaringenin-O-sulphate Dihydronepetalactone isomer Dihydroroseoside isomer Docosyl 4-hydroxybenzoate isomer D-Phenyllactic acid Ecgonine epsilon-(gamma-Glutamyl)-lysine equol sulfate Ethyl 7-(2-formyl-5-oxopyrrolidin-1-yl)heptanoate isomer Ethylmethylmaleimide isomer Ferulic acid 4-sulfate fumarate Fumarylacetoacetate Gabapentin isomer Galacturonic acid Gamma-Glu-Leu Gentisic acid Geranyl acetoacetate isomer 2 glucosamine Glucose Glucosyl (2E-6E-10x)-10-11-dihydroxy-2-6-farnesadienoate Glutaconic acid glutamate glutamine Glyceraldehyde-3-phosphate glycerate Glycerol 3-phosphate Glycerophosphoglycerol Glycerylphosphorylethanolamine glycine Glycolic acid Glyoxylic acid Guanidoacetic acid Guanosine Hexanoyl Glycine hippuric acid isomer Hydroxycitric acid lactone hydroxyisocaproic acid hydroxyphenylpyruvate hydroxyproline hydroxypyruvate Hyodeoxycholic acid Imidazoleacetic acid ribotide isomer Indole Indole-3-acetic acid Indole-3-acetylaldehyde Indole-3-carboxilic acid-O-sulphate Indole-3-carboxylic acid Indole-3-ethanol Indole-3-propionic acid Indole-3-pyruvic acid Indole-5_6-quinone Indoleacetic acid Indolelactic acid Indoxyl sulfate inosine inositol Inositol cyclic phosphate Isethionate Isovalerylglycine Jasmonic Acid isomer Kynurenic acid lactate Laurate leucine L-Fucose Lithocholic acid L-Menthyl acetoacetate isomer LPC(14:1) isomer L-Threonic acid lysine LysoPC(14:1) LysoPE(20:1) lysoPE(20:2) LysoPE(20:3) LysoPE(22:4) LysoPG(18:0) LysoPI(20:4) lysoPS(22:0) malate Mandelic acid methionine Methyl equol sulfate Methyl farnesoate isomer Methylsuccinic acid Myristoleic acid C14:1 N-(1-Deoxy-1-fructosyl)threonine N-Acetylasparagine N-acetyl-aspartate N-acetyl-citrulline isomer N-Acetyl-D-fucosamine N-Acetylglucosamine 6-sulfate N-acetyl-glucosamine-6-Phosphate N-acetyl-glutamate N-acetyl-glutamine N-acetyl-L-2-aminoadipate N-Acetyl-L-alanine N-Acetyl-L-glutamine isomer N-Acetyl-L-methionine N-acetyl-phe N-Acetylproline N-acetyl-trp N-butyrylglycine Neocnidilide isomer N-Ethyl-4-methylbenzenesulfonamide isomer N-Formyl-L-methionine N-Heptanoylglycine N-Octanoylglycine Octadecanedioic acid orotate PA(20:4/16:0) p-Acetaminobenzaldehyde isomer Pantothenic Acid PC(16:0/17:1) PC(17:1/18:2) PC(18:0/20:4) PC(18:2/17:0) PC(20:4/17:0) PC(22:5/15:0) PC(22:6/13:1) PC(22:6/17:1) PE(18:0/18:2) PE(18:1/18:2) PE(18:1/20:4) PE(22:6/18:0) PE(36:1) PE(36:2) PE(38:3) PE(39:3) PE(P-36:4) PE(P-38:6) pemoline isomer Perfluorooctanesulfonic acid PG(16:0/18:2) PG(18:1/16:0) PG(18:1/18:2) PG(18:2/18:0) PG(18:2/22:6) Phenol sulphate Phenylacetic acid phenylalanine Phenylpropionylglycine p-hydroxybenzoate PI(18:1/20:4) PI(20:4/18:0) PI(22:6/18:0) Pipecolic acid isomer Pramanicin isomer proline Propenoyl carnitine C3:1 prostaglandin E2 PS(22:1/20:4) Pseudouridine Pyroglutamic acid Pyruvaldehyde pyruvate Retinoic Acid Retinol isomer Ribose Ribothymidine isomer Rubrosterone isomer Sebacate Sebacic acid serine sn-glycero-3-phospho-1-Inositol sorbitol Stoloniferone C isomer Suberic acid Suberyl Glycine succinate sucrose taurine Taurodeoxycholic acid Terbutaline isomer Tetradecanedioic acid Tetrahydrocortisone threonine thymidine Tiglylcarnitine trans-3-Indoleacrylic acid trans-4-Hydroxycyclohexylacetic acid trans-Cinnamate Trihydroxycoprostanoic acid Tyrosol 4-sulfate uracil uridine Urocanic acid n-acetyl-ornithine valine Vanillin 4-sulfate METABOLITES_END #END