#METABOLOMICS WORKBENCH Asaelr_20250311_132200 DATATRACK_ID:5718 STUDY_ID:ST003789 ANALYSIS_ID:AN006229 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 POSITIVE 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 (R)-(+)-2-Pyrrolidone-5-carboxylic acid 20826.04 25007.71 19153.96 15280.92 18615.81 22163.12 19634.02 21345.11 18612.77 29254.64 18044.67 17168.02 11759.12 20286.41 19636.93 22192.59 22216.67 13701.3 15697.61 15462.45 13237.2 19089.91 14296.47 36691.62 24503.88 20774.05 20834.71 29581.72 22731.18 13306.05 13811.75 24872.68 19806.83 24217.02 9692.9 15096.48 30772.52 12961.11 8744.1 19482.81 19455 19194.87 7964.15 16586.23 14092.88 6997.29 1-hydroxy-2-acetamidofluorene isomer 344870.78 266144.53 309377.22 321854.03 248064.05 451769.91 356508.03 387246.75 400762.53 504098.12 319442.28 372716.62 341337 481494 401259.41 246198.44 187180.08 114109.04 145677.45 139106.12 145662.42 185478.14 201932.12 154246 145448.27 138533.08 194376.39 266021.69 239207.52 168464.48 195295.2 185133.12 167760.05 148126.36 177689.36 175784.19 218007.7 141054.48 69606.2 107056.26 200293.02 217516.08 87513.52 157831.02 130836.99 118143.66 1-Methylguanine 154054.45 137635.89 125612.19 98616.37 110220.62 194909.67 129785.03 146822.45 151671.27 200552.39 108093.66 130431.59 108387.15 166729.75 162618.73 138885.09 203085.12 137692.42 148976.69 132762.55 153811.75 169803.27 153604.52 156225.75 112060.62 164615.94 172645.58 282338.62 195278.17 149982.39 143013.83 150921.56 141063.98 158964.02 132699.81 177902.39 181315.67 158089.73 49108.98 126582.71 164193.41 144711.88 71580.2 210104.86 110481.16 86819.95 1-Methylnicotinamide 226091.92 118815.62 158732.12 121197.4 161574.17 120375.02 233030 164761.69 169461.36 168924.64 187976.08 202022.7 198962.73 257077.52 202713.05 308484.84 424200.88 292173.81 193075.95 164227.62 110962.84 142117.61 342336.5 166231.59 158139.2 261409.98 152522.23 496611.72 269065.78 119628.44 175983.2 151373.64 212948.08 440284.59 142075.7 137827.19 115960.31 67260.93 121008.13 249731.19 124227.38 168604.34 111935.66 232041.75 237191.64 137748.92 2_3-Butanediol glucoside isomer 306288.31 214911.08 249571.77 230364.58 69097.26 219947.73 219941.38 377630.88 169853 334115 181103.45 246454.23 141523.73 260187.31 239890.61 91677.34 153678.19 158555.33 202299.83 114687.47 220801.75 177422.5 167358.42 236598.05 210237.25 380434.28 1017570.5 261371.08 257425.17 292298.22 270716.28 169776.86 303965.66 138913.73 126372.4 249592.88 358673.12 110544.19 84582.85 129306.15 12623.81 19500.3 23833.1 15113.91 16177.62 21073.03 2-Methylbutyroylcarnitine 581438.81 442458.75 467543.16 418335 328536.12 854685.81 366576.72 616028.31 684103.81 924366.69 475474.12 444784.38 415877.5 715532 648463.69 725240 475150.78 294388.62 453078.91 396070.59 703058 604256.06 459621.84 533138.19 391209.09 802515.06 502245.16 750009.81 740202.56 432536.09 572762.44 558183.19 702120.81 560994.25 483098.25 702479.69 739699.19 517911.91 211590.25 676381.94 623187.06 504793.88 359319.62 519009.47 515173.41 430176.34 3-Hydroxyanthranilic acid 233973.67 404149.59 283114.53 319592.97 198885.44 153429.08 233370.33 251964.8 399207 303458.12 200149.95 202527.38 221587.05 226367.73 344290.22 137499.45 247340.98 226301.56 228648.12 224274.75 241564.25 246632.62 245929.56 252561.89 181800.42 207857.88 331052.5 215432.45 251921.31 180407.05 190446.64 190938.05 165048.83 113739.18 309764.75 215341.92 186017.27 201149.36 73337.38 132771.97 192104.86 216042.44 138626.78 208602.33 113873.02 90637.46 3-Hydroxyhexadecanoylcarnitine 52845.75 44126.28 48732.68 17194.43 41132.85 84610.66 19101.6 16538.72 29250.24 51528.33 27574.46 30746.09 59975.91 27171.46 54188.33 69037.16 69409.88 33495.09 73802.1 45297.86 45103.92 59340.2 65702.06 29198.26 21350.97 39918.11 61727.31 46142.27 68632.76 58387.68 29877.48 12364.67 16752 36895.94 55476.98 41484.99 13174 46432.61 32987.44 54193.97 64336.81 33353.25 67765.05 121182.79 28768.08 72424.22 3-hydroxyoctadecanoylcarnitine 56052.57 71713.57 55886.56 34607.64 57883.86 81269.12 48156.22 48011.14 56472.94 73862.34 43438.28 57829.81 69908.52 68417 63102.38 103684.5 114639.79 102010.94 104883.98 101990.59 67062.18 116676.43 65455.31 90319.29 43929.36 77755.96 73711.46 134849.89 88093.22 75256.95 90979.19 125779.51 45407.38 82231.41 82959.32 32743.17 44220.74 100594.88 47292.81 92257.95 77977.05 82750.47 54500.34 111044.43 59312.53 48163 3-hydroxyoleoylcarnitine 43025.02 92949.04 84356.09 49394.98 66639.99 78289.38 72342.11 52962.31 43661.29 88270.81 37802.88 23147.33 91882.24 60817.02 95840.41 78407.01 63450.26 51078.75 105801.82 114678.02 54942.9 109424.34 162862.19 92698.73 101378.16 115582 83804.6 73000.2 119817.71 109953.88 55084.2 37183 15332.48 50282.75 77341.82 77375.93 51159.92 60559.68 59384.46 87337.62 156189.47 80787.19 133325.2 160255.17 61163.25 147271.55 3-hydroxypalmitoleoylcarnitine 59837.25 81624.77 77556.73 25889.36 54923.59 56568.62 28453.67 39405.22 34374.27 70821.18 8228.67 16344.54 45090.24 53500.69 49800.81 46961.6 66640.05 53928.89 55939.48 92588.87 39395.78 87638.6 56893.39 54738.79 36651.09 84815.59 58212.27 23184.59 123658.47 71276.97 21927.25 14729.15 18438.74 17638.91 55352.12 62526.32 53782.75 69542.03 41330.61 71548.3 94505.82 59342.85 82756.2 106530.48 41892.66 102633.16 3-hydroxytetradecanoylcarnitine 47408.55 33210.77 43807.09 45349.92 48151.28 37634.18 26541.89 14450.9 31490.33 47706.11 17899.34 23974.75 28702.09 26939.7 38991.76 37085.02 42987.12 10642.67 37046.85 56482.14 35480.9 78429.07 44136.48 29320.18 17499.28 48439.21 53145.98 8012.3 91807.44 27077.99 43216.71 30675.94 4104.18 44293.92 22446.34 43178.43 17083.63 30511.66 15241.31 30130.8 84648.51 30405.55 63406.69 80052.68 16309.3 48214.14 3-Methoxytyramine 52715.82 11859.74 16088.84 43598.12 16484.13 38640.91 123856.9 32814.1 23607.89 55349.66 87349.55 43102.74 23161.69 25434.63 36574.7 32397.02 24720.02 88444.6 17367.7 17744.87 30653.73 21080.6 35143.36 69165.3 15978.34 46395.11 27999.31 68509.59 36950.09 50296.91 40870.32 32096.1 41368.73 31525.67 28336.66 57800.21 44604.61 26476.05 4839.26 16038.41 65427.8 65571.65 79282.5 55617.32 35075.33 28912.13 4-(Trimethylammonio)but-2-enoate 192019.83 213837.61 125736.82 162335.95 164480.34 196217.56 225390.88 166191.2 208351.3 286573.78 157229.69 148181.78 159720.8 160689.73 220113.88 107516.35 117097.53 132085.64 115163.81 106845.69 150369.48 179191.42 118147.77 145333.33 136861.11 143543.12 235802.08 248648.5 153017.19 158111.8 157827.48 112714.38 115095.79 128060.02 99994.09 134011.11 157783.09 106929.25 62550.48 111863.6 124471.81 149027.58 104766.31 171660.73 131278.09 85999.04 4-Guanidinobutanoic acid 850667.19 676414.19 681853.75 548969.19 418983.5 625017.75 638072.88 836395.19 612922.5 938554.06 904355 665556.94 536383.56 617464.5 703108.31 1271122.75 574756.88 268412.34 388462.84 341760.53 288599.22 278374.38 328217.5 450590.12 757480 191249 609606 294438.47 386784.47 296734.53 263840.78 276272.34 400951.53 319736.69 677450.06 270133.72 938553.19 577678.56 431379.38 248270.92 281109 541307.81 172388.61 454569.91 239397.45 458108.62 4-Hydroxyindole 1897019.5 34565.99 1779518.62 1225581.12 826842.94 43813.42 1420401.62 2280381.75 1863917.38 2987744 1018307.31 1252763.12 1245857.62 1894010.88 2425112.75 1459105 1665242.5 399517.34 896245.75 1124866.88 78234.61 29909.49 1651870 5840.99 93770.59 621728.19 12734.47 1222267.38 1277060.38 43491.1 1057658.75 43205.07 814839 644632.69 886738.56 10863.9 1369200.12 887841.75 926751.06 806433.19 1440334 1570965 957829 458098.34 598710.31 388033.59 4-Phenoxypyrimidine isomer 8173026 3471491 7807886.5 5122292.5 4599526.5 3995908.75 6242241.5 8902376 5881197.5 9651185 5764994.5 9763635 5025859.5 7385069.5 3679660 10435264 4192138.75 3456531.75 6289352 5243492 6151344.5 3620475 8317003.5 3241591 4018778.75 6812744 2843436.25 4080163.25 12880079 6198798.5 8542257 7601204.5 12413187 4212958.5 5934229.5 3647672 7801476.5 2955491.75 4229069 6440661.5 8472658 8261404 4004305.25 4654520 7838444 2282994.25 5-Methylcytidine 45865.21 62302.84 64878.92 84484.79 75951.99 81701.73 87440.74 64598.89 113358.09 107469.43 70644.05 77568.51 81547.88 60872.19 55728.47 79140.79 114210.28 110573.81 100900 164678.83 61427.95 125428.88 83034.41 91357.8 61485.09 110744.29 95027.6 93570.81 130606.45 107941.84 103030.24 135269.53 135660.55 101208.13 86896.72 86234.55 110729.09 64823.87 30424.14 77159.15 84708.34 100134.41 60222.44 58774.29 95191.25 51977.93 5-Methylcytosine 68635.4 62149.67 71278.9 46038.15 65606.05 111247.84 55706.88 76458.39 99358.97 106390.09 55506.75 55384.33 69220.69 91133 123288.91 97190.16 79273.32 70082.8 73320.72 67436.41 73328.27 82921.55 77049.87 73394.28 55427.84 81373.99 80277.72 138345.73 93527.16 73593.02 93150.96 66369.43 76464.7 124629.87 59605.67 70293.18 94110.19 48610.04 19905.16 97715.1 67811.01 61069.89 30393.09 93303.27 47230.79 45595.52 5-methylthioadenosine (degradation product?) 59441.07 58268.42 69767.76 69227.57 80278.63 132296.25 111919.38 91412.85 129023.99 95666.9 66127.78 65978.96 109431.8 174210.17 187886.39 31635.21 67249.37 54574.71 78489.02 79690.64 132733.52 134884.25 145662.44 43013.23 49612.58 77718.61 116049.95 156307.5 101064.1 117710.94 150622.55 42165.87 60265.95 120878.69 94162.59 179321.58 115568.3 127985.88 26851.9 106434.72 68943.51 75992.49 72818.45 230086.02 156806.03 144937.59 7-ketocholesterol 114866.69 172061.42 149915.8 146220.41 106298.25 344129.72 70924.12 207129.11 139824.98 105383.96 107347.05 103828.47 130320.07 103642.65 190752.02 128295.34 130134.32 167997.84 182400.08 211378.48 203585.58 350010.84 182528.38 227674.55 335855.16 191547.08 283102.59 116793.35 430314.22 359659.38 266312.28 211509.25 283980.94 422990.62 115165.85 222273.3 253704.25 65389.92 67122.13 70385.77 137274.45 196586.42 47137.86 178439.38 131776.48 88595.84 acetyl carnitine 153110400 133231520 108743200 105460160 112889312 187592784 140764800 121268968 138058496 193764864 97274336 111349224 129659080 166122992 160293936 203978672 110540920 84260544 90966784 125896360 101590208 148448336 106064840 152883648 122420288 134106488 219465024 202991312 229477568 161489584 133125400 100650888 93617464 118392128 153959936 153068304 195816784 126193176 52626384 126673280 201883792 166625776 112116992 182485120 129090024 120571400 Acetylcholine 3989124 2621427.25 2747283.25 3071537 2029709.5 5847616 4117486.75 5443154 3875915.25 5909988 5090269.5 3861251.25 4036107.25 5469873.5 4863444.5 5952480.5 3442942 1848020.62 1908607.38 1797494.38 2734242.25 2846199.25 2264006.25 3257551.25 2309789.25 3024051.25 4373476.5 5025272.5 3241016 2804806.75 3523685 2979855 2476196 2870734.75 3860814.25 3000081.25 4072609 2315175 1245806.12 2012225.38 3315441.75 3412242 1573980 3098211 2705773.25 1602245 Acetyl-DL-Valine isomer 716767.19 612836.44 463946.5 359718.16 517840.38 440223.09 489844.41 535662.94 535779.06 720928.31 590277.5 493826.16 397714 406554.5 597472.94 11034.75 3094.01 5078.62 6525.87 7649.78 6173.74 4380.23 5631.29 4551.91 6173.87 3075.57 12831.75 8210.27 6975.79 4729.56 4495.86 3728.89 3223.52 5667.35 12625.74 2940.21 9018.56 4376.63 4103.66 2458.93 3470.08 4309.01 6138.75 3706.3 3806.41 10752.4 adenosine 4130775.25 1863630.88 1869930.12 5274459 209381.75 696630.44 2100257.25 1901066.62 1393688 5569225 2015821.38 10123312 529146.5 1138503.62 472233.59 103889.13 105825.63 699011.19 8247406.5 1525180.5 1479566.88 2329083.25 784497 1507168.12 698514.69 543067.62 2438282.5 927495.81 13035495 1450469.5 2847388 8721960 11163916 800542.94 6069007.5 5448683.5 12081829 466089.03 1231373 324873.59 4944523.5 11772700 1202656.38 610521.12 2986032.75 260899.33 alanine 3301712 3027106.25 3235282 3563130.75 3312310.75 4672698.5 4871569 5022848.5 4863114 5922931.5 5279310.5 5044588.5 4927414 5366198 5753264.5 4873054.5 4849471 3569604 3638221.75 3695295.25 4531065.5 4290877.5 4991416 4565634.5 3132595.25 4498122.5 3785907 10446545 4835829.5 4466537.5 5915626.5 4245460 4989989.5 4494659 3738543.25 4133408.75 5302171 5143672 2441835.25 3412369 3419046.75 3815775 2461255.75 5543770 4083096 3105662.75 alpha-Linolenoyl Ethanolamide 22602.61 25460.64 20347.49 12597.39 14492.23 27102.17 27687.21 67676.85 37589.19 23565.29 14910.99 28713.89 46725.5 59363.45 38979.47 64018.69 45942.58 100246.15 90186.98 50812.83 26946.8 35304.61 22647.04 31100.67 55220.64 37219.91 55007.38 48740.21 98104.62 38161.34 50284.25 20748.06 21514.4 48309.74 29405.6 65444.06 97565.79 15634.81 7473.38 18820.37 39481.58 32286.26 11983.34 22864.64 28570.76 19160.14 Arg Ala 10499.46 8477.72 6947.56 7278.62 8837.82 17547.45 8696.45 12484.04 9996 7872.92 6674.54 9355.72 3345.31 6996.2 7851.71 7069.98 7380.21 11610.28 15490.6 5196.51 6543.6 7801.33 7990.84 9579.25 8024.28 8094.99 8366.06 17201.92 6378.91 6812.14 8213.74 6387.12 40648.1 11385.96 13225.69 9736.32 25583.95 7579.25 3275.28 8209.01 8558.55 10537.75 7454.17 19408.03 9786.64 9563.36 Butyryl-L-carnitine 1363261.62 1803328.5 1115214.88 1002536.44 1035223.31 2922479.25 1613043 1584515.62 2636820 2086689.38 2398633 1933329.12 1304741.5 2045843.62 2121791.25 2283600.25 1861347.12 2095756.38 2655135.75 1454323.88 1638183.12 1989675.38 2264881.25 1936348.62 1539322.62 2022655 1652688 4029446 2712233.75 1657630.62 2566477 5335538.5 5767757.5 3706367 1596287.12 1834335.88 2377562 1533092 576610.56 1518322.88 1969926 1808615 1022906.25 2024666.5 1356391.62 1169525.88 Carnosine 203470.25 116492.87 133660.86 116684.9 82003.47 122109.15 189337.45 194343.27 169237.23 217232.08 169964.83 139239.48 120993.85 223640.7 189967.44 249421.5 265230.59 189371.12 256749.12 184107.05 237047.3 241127.98 256650.73 225746.67 221325.58 256441.8 268156.38 310465.16 329487.72 185876.75 334096 254653.89 235650.33 231702.73 141605.48 363295.34 484539.75 185909.19 113812.37 123488.04 270758.59 251498.12 143641.42 207132.58 218167.61 112160.87 ceramide (d18:1/22:0) 12708.99 12784.55 31777.06 6658.71 32788.88 77247.8 32282.94 41513.07 36595.18 64497.27 11873.88 14949.58 26505.95 21837.04 18489.51 45554.06 35663.38 43278.67 36512.11 47195.54 38562.77 11847 26602.33 10565.02 19521.28 31193.9 25349.88 82504.07 44779.11 27778.92 24116.13 40169.39 24604.58 40608.89 13358.69 29369.97 15571.61 6063.35 8202.66 6046.49 41617.92 10964.46 14730.24 17269.38 28843.16 7218.51 ceramide (d18:1/24:1) 74710.3 67830.93 83794.51 89876.41 113371.46 271308.94 82072.05 149087.77 111303.63 223854.5 66712.27 97189.52 93892.13 75799.23 132428.08 129724.02 108050.04 173150.83 145396.52 203879.31 117934.02 105693.66 118988.91 134783.89 99572.84 110591.75 214782.45 328095.53 266709.53 111278.57 108406.15 65207.49 138616.2 205000.95 73785.03 46276.53 111055.13 32703.04 12238.31 56931.26 155272.5 43468.75 33952.9 68850.62 124271.74 44646.98 citrulline 4501531.5 3549447.25 4948963.5 3832273 2920624.25 5723930.5 6858650 8076334 5477619.5 9292828 7639342.5 7104008.5 4733687.5 6949474.5 7219246.5 5362928.5 5343819.5 3287485.75 5205154 3801209.25 5076164 4713676.5 5093520 5621728.5 4371766.5 4658522.5 6038414.5 5935485.5 5969469.5 4726222.5 6104939.5 5425678 6291745.5 4327050.5 4293600.5 4711026.5 7310454 3716020.25 2028483.88 2727827.75 4082172 4498661.5 2265783.25 3863334.75 4228582.5 2438003.25 creatine 105867880 100445216 124501024 122305544 103178648 163818816 157866544 170137808 168992320 197600656 176224176 165373248 166567920 160422400 191238352 145822080 122693864 88001376 95482904 104498392 131013344 138420976 141201088 143490320 100518888 130041272 132740416 245250288 157864944 137484208 175993600 118921952 147946272 124346592 123041792 127498584 182394496 158225424 80136616 96768104 100717480 115522528 80095392 149244720 103005688 72350888 Creatine phosphate 29015.39 12561.45 16000.28 9019.45 9527.25 60034.66 21037.05 25750.97 37080.73 48038.94 34524.31 18695.18 19588.89 77643.84 63559.52 26904.01 52076.89 27995.48 25839.62 11706.84 49429.44 27999.74 22367.38 51963.17 27900.44 57826.71 52811.46 60965.72 49894.34 29884.01 21984.71 23752.25 49527.31 38874.23 7771.43 113647.44 55733.2 30563.06 23316.2 66944.65 81711.73 51480.33 24745.46 85989.49 50977.67 37760.66 Creatinine 7789020.5 6317357.5 5624734.5 5336316 5686669.5 8482297 6697183.5 8202054.5 7254873.5 9950255 6190906 7142600 5440400.5 7132849.5 7731457.5 5749906.5 6008227.5 5194234 5677057.5 5498974.5 5834148.5 6130906.5 6038091.5 7576424 6146698.5 7149208 9387858 8419074 8528679 6879412 7138526.5 7437100.5 6443888.5 6190416 6113746.5 7434099.5 8660253 5648667.5 2512300 4045682 6558736 6894738 4292626 6496486 5284328.5 3409274.75 cytosine 616981.81 574768.81 617039.19 442521.91 550096.56 812784.81 567138.88 641755.56 884984.69 920789.5 443210.5 458381.25 595791.81 774442.06 959739.81 768181.81 767392.31 699288.06 697025.75 619053.19 682561.5 773905.81 715042.56 765365.5 555707.5 786322.31 698208.56 1095684.62 884209.75 644296 736101.5 701669.25 678052.5 1074588.25 504057.66 664823.56 861426.81 494772.84 212933 846965.69 600889.44 572833.75 359313.53 850616.75 530970.25 462023.34 DAG(36:3) 101558.37 91391.4 55680.98 39699.39 41440.77 62579.85 76953.27 71756.2 46255.43 98494.25 72094.42 69564.82 66805.55 73925.1 97055.9 164441.83 72206.63 73816.85 77830.8 40329.37 28007.53 56607.93 59492.52 45315.33 83725.27 47338.68 65061.06 241224.92 63073.31 45008.06 37222.25 24925.98 30591.66 65395.23 48523.32 72507.16 119017.69 53488.81 28468.48 46714.5 45490.89 35545.47 28814.68 43981.91 51516.34 33289.26 DAG(36:4) 218722.5 246765.61 116808.8 83710.65 73384.05 234274.33 242032.39 283313.47 156902.3 195803.12 190856.67 185800.67 188796.17 252614.75 332394.91 334958.84 128208.85 122136.06 105000.88 77742.88 64150.9 73913.71 84026.76 63797.17 132774.48 60725.86 135816.52 550041.94 92848.59 76510.21 85951.03 45180.18 55545.39 155760.83 76730.22 107218.49 158044.95 102817.21 37111.55 80845.7 50078.28 99384.27 34514.27 97143.52 84906.54 61618.32 DAG(36:5) 84700.59 128751.95 26877.13 25419.13 16685.23 90978.57 121868.65 85581.15 53040.86 78690.5 86330.58 77308.93 63899.56 90766.35 118743.48 55577.19 32022.37 32309.18 23943.85 14632.08 14686.55 28031.42 24899.75 14601.2 25542.94 7445.02 75004.68 98542.09 37327.74 16936.37 9313.41 10519.25 19770.18 32229.65 16326.26 29320.13 40514.5 26553.44 3659.31 17523.53 8077.96 20385.31 21063.5 33899.76 18034.15 11296.27 DAG(38:5) 24776.26 34386.28 24832.74 10844.77 13269.1 71879.96 57514.93 37708 13772.08 50387.78 27119.73 32217.95 23141.76 48277.16 51065.58 63523.64 55057.52 80015.59 68313.23 54625.82 36538.61 29855.58 53012.78 30124.27 35954.96 46524.39 52205.14 208264.36 50398.19 43366.25 62301.14 25071.01 38518.39 76405.25 49390.07 44496.64 77472.49 46797.88 15494.93 35732.45 28581.81 22325.8 19794.33 55087.84 45422.21 30820.55 DAG(38:6) 48128.14 37244.37 45342.41 14818.89 30053.62 139237.2 122232.02 95918.55 49957.73 86117.48 63856.96 30907.38 80106.2 113173.06 122401.97 69137.49 57180.67 63835.55 66137.38 45709.39 50639.44 45267.95 61311.93 22354.66 40172 29416.49 79636.39 229216.31 59622.61 32654.9 54072.39 27821.58 29022.61 89520.53 50038.96 27701.54 93714.31 38188.41 7303.94 24527.81 20019.96 35365.82 15373.46 79838.22 40850.61 32519.86 DAG(40:7) 22423.27 53868.22 14727.86 18549.53 11725.04 51316.12 87296.88 49002.55 24616.8 61561.93 17780.44 35844.94 48580.08 63444.98 92942.28 8953.68 6873.11 7068.45 8538.3 0 0 7236.04 4093.2 5591.26 15100.26 1867.93 11966.3 47215.82 0 5004.35 8664.93 0 5608.2 5868.28 15910.23 0 0 3491.67 0 5489.96 0 4685.81 0 7635.11 1945.29 0 DAG(40:8) 71889.47 82076.55 43003.24 34842.58 21170.8 133757.02 135122.3 74379.94 64195.88 109793.04 50202.07 51693.33 72038.02 104181.55 155468.47 26477.35 6696.28 14681.43 2804 5934.01 10927.79 8778.63 6126.35 0 0 6040.58 7412.97 41311.22 14623.29 5126.17 6516.94 5171.7 5328.13 13342.31 8318.89 9541.86 8583.69 2189.72 4356.51 6912.52 1988.55 10017.54 4972.68 22163.02 10695.89 5444.15 decadienoylcarnitine 70513.34 84701.96 57061.62 44839.59 52057.99 70115.91 85170.81 58451.23 80207.38 79548.77 35904.72 48286.41 87115.53 81028.59 83444.01 42143.42 27067.05 14144.24 26700.41 16993.9 34199.03 39311.3 48801 34697.77 35419.23 35658.38 24583.28 35896.35 43061.38 39857.23 45197.3 22175.76 13044.62 36123.85 38897.8 32451.9 45934.39 32915.15 12067.8 29727.26 53350.5 45171.05 27849.92 44445.36 24271.87 25504.33 Decanoyl-L-carnitine 162848.67 140874.02 102491.04 105301.21 84313.29 108166.28 169089.34 132097.72 110951.68 142648.66 59531.8 89104.23 111367 135162.95 140553.38 246813.06 182029.86 114162.71 136292.11 191865.44 147725.08 212911.95 124970.72 160444.59 209377.44 269697.28 138576 156196.52 266287.34 174298.55 156854.89 84428.74 73583.28 147575.83 133481.62 320838 175972 201094.98 95276.9 192817.02 310634.72 237177.5 162788.34 211849.12 165669.8 264554.12 decenoylcarnitine 301313.72 296364.09 171664.34 197995.75 198227.44 344695.53 315782.16 318346.84 250313.08 248708.7 100803.79 181490.2 264405.69 389313.97 244094.62 432356.25 393703.34 193930.83 316028.31 272803.34 298218.59 574737.75 381322.78 345554.03 389236.78 528628.19 317001.5 337612.91 506781.78 448044.16 327159.56 258994.12 140233.52 297014.78 312941.09 454769.12 441913.41 296249.28 166144.98 367433.38 676067.06 458974.59 253246.95 464955.38 280253.78 384183.22 Deoxycytidine 210959.61 203262 210378.25 149490.03 186236.8 280926.62 187682.67 199902.83 304230.84 310692.03 167625.81 154099.38 204479.67 279610.47 332798.34 252597.88 257920.81 255121.56 217485.98 213736.33 234459.55 270150.75 254715.92 255952.05 182014.7 259188.12 230788.2 368690.59 283760.28 216253.11 273066.78 224176.31 228995.14 365980.88 167473.95 221724 293329.28 172424.25 77851 291360.03 204527.25 193084.36 122296.34 273657.06 183451.77 159780.8 Diaminopimelic acid 42892.41 42283.3 59441.08 37268.53 38352.61 74379.88 53098.73 52475.75 63714.35 74548.3 54076.58 47720.46 49802.24 65510.27 85998.09 31922.4 36287.21 30048.78 39293.17 23448.4 32858.39 40744.9 25696.39 43358.25 20573.29 28921.17 48588.73 57139.51 29273.35 28275.96 30070.28 23754.1 29120.04 32635.02 22704.28 32123.35 37343.52 20516.11 11975.54 29842.46 26739.8 23257.55 14576.92 32092.45 21912.09 16056.16 Dimethylglycine 1083716.88 813092.5 973148.31 841439.81 629051.06 1505224.5 983433.94 1209062.62 939681.5 3820778.25 842147.44 1094484.5 721182.19 1108343.75 1464081.88 821886.5 627723.81 4720421.5 659710.62 1690886.88 779989.94 1387335.12 863229.5 7208705.5 556879.69 1152278.88 1015505.06 963307.25 752147 617781.69 1411468 487308.25 834395.19 667066.81 872577.75 715575 1772903 873750 1644628.5 794291.81 558760.06 1453728.5 557005.5 744709.5 898041.5 775421.19 DL-Pipecolic acid 341425.44 337234.97 358531.22 301181.59 258031.19 366865.75 452542.09 384404.66 480628.09 525601.19 448037.59 479171.84 380543.16 400736.5 552691.12 245977.67 260810.12 172305.89 292703.88 172277.88 278757.75 261144.52 276657.47 372161.12 262275.16 305771.22 499926.5 397835.72 422831.91 252117.52 302067.16 350188.16 276061.06 257029.67 276551.97 365016.09 370486.5 268718.28 89557.63 205552.44 253067.17 283312.62 181558.08 344637.34 215341.56 124207.04 dodecanoylcarnitine 225197.45 242612.83 210052.45 166742.17 132241.95 135670.61 242358.98 162543.19 166610.89 132286.83 71737.07 134693.67 198008.69 218311.42 234834.77 311605.97 220246.12 153988.27 253641.25 284263.31 200087.45 358971.16 180869.55 220786.77 226701.61 352194.88 209756.61 176735.27 541271.06 347299.78 216333.05 79579.26 87236.16 161012.06 197833.69 359786.66 283791.28 307467.91 106633.25 264270.66 402265.38 294787.62 314739.03 268154.06 200397.23 346170.16 dodecenoylcarnitine 170310.06 200949.02 138772.17 93976.84 120599.06 126575.1 115727.66 148489.41 101878.52 147186.45 64010.19 136142.98 133054.48 191208.83 169705.27 192670.38 200466.11 124653.59 157865.5 148377.52 129412.63 312557.69 186936 142992.11 201981.45 222878.3 111917.23 139591.7 308129.72 170045.95 103222.81 58657.45 83324.18 174614.5 149025.14 199094.05 131125.81 193468.62 126354.7 171824.64 285086.03 220299.27 183766.8 222180.58 140148.11 228006.62 Ecgonine isomer 220843 182808.05 174076.44 179091.31 133991.17 294931.5 221182.56 239472.45 235792.92 318177.59 208831.86 227930.88 209059.12 277016.28 223329.89 102067.96 77682.95 65402.51 73546.51 66628.12 66251.63 103362.28 76158 106823.66 80437.6 93860.71 126130.29 121543.65 107867.54 99757.9 112702.52 95557.44 77761.27 87475.77 100936.16 90079.62 105530.05 54825.4 43414.62 64844.76 119538.5 127728.88 57718.44 84192.77 80306.18 61251.67 ethyl serine isomer 430155.84 384875 465417.62 466473.38 389618.59 661897.44 584773.25 686912.38 604337.44 761701.75 680479.94 661675.31 642752.19 570279.31 685406.06 566797.94 493324.34 350788.78 366358.12 395422.53 542093.19 523193 510781.34 543530.56 405223.22 467352.5 522083.09 939522.94 628596.75 534056.69 672901.06 438758.03 601537.75 485419.66 468894.75 548050.75 656369.94 622707.31 304932.72 365141.25 322291.12 414793.16 319176.53 512429.16 358087.78 298710.84 Formimino-L-glutamic acid 81488.51 59271.33 98586.54 59607.55 44078.86 192515.83 76748.91 119481.52 88734.63 145600.27 128479.28 104151.12 77056.74 117912.44 121574.62 63443.22 95603.2 51922.65 81233.03 53262.83 74190.63 87431.62 108052.23 72250.62 48288.86 65330.43 98760 177410.27 91623.48 74390.3 70809.24 73096.99 113986.29 75670.68 66213.83 57987.28 64806.33 75973.32 25107.38 49661.92 87127.95 63946.87 34255.38 89393.82 45458.02 35689.88 Formylglutathione 12532.25 8770.95 11059.39 10133.18 6734.91 29048.45 24958.59 26152.33 38839.93 46553.04 20434.38 20936.26 15509.52 46907.94 40814.24 23567.93 31782.49 19192.93 20714.72 25096.4 36109.54 31747.68 28262.26 41813.43 46678.06 29303.96 43311.34 45540.64 43775.61 39090.62 49943.04 20473.58 40974.54 36851.28 14373.68 37696.39 73225.56 26211.71 6423.55 12598.66 23792.57 36450.44 9125.43 35539.25 27166.9 13294.57 Fructoselysine 10578.04 19259.23 5906.56 9151.05 4840.71 11322.84 48942.54 14435.65 17707.63 105538.62 40073.71 17568.05 9018.01 14874.34 15331.32 9298.07 21815.67 30019.06 10942.33 19928 20118.08 80603.13 14757.03 277983.34 373264.72 67168.4 128850 16074.77 61333.58 13733.8 29796.61 24791.51 69838.4 104437.79 21220.84 23628.73 56917.82 64287.67 4205.05 10377 18171.51 145472.45 22263.14 136368.48 92292.31 7316.1 gamma-Butyrobetaine 3989166 2621493.25 2747466.75 3071568.75 2029716.5 5847652 4117686.75 5443403.5 3876000 5909988 5090278.5 3861270 4036132.75 5469873.5 4863444.5 5952515.5 3443031 1848020.62 1908675.62 1797561.62 2734242.25 2846208.75 2264006.25 3257551.25 2309789.25 3024104.75 4373496.5 5025272.5 3241019.75 2804806.75 3523685 2979940.25 2476196 2870734.75 3860814.25 3000081.25 4072609 2315175 1245813.88 2012362.62 3315479.75 3412242 1574019 3098211 2705794.25 1602300 Gln-Glu 309250.62 267775.59 256891.89 178279.95 192685.69 374248.66 340312.78 368423.75 358416.5 474073 266872.09 315408.06 315773.34 474343.53 432012.09 270627.59 424517 277567.38 327390.91 196856.55 251075.33 296653.62 283343.84 281967.59 186323.12 291671.88 244326.12 220238.11 309616.38 240299.2 230553.31 242570.94 263455.88 329600.38 184861.17 258084.33 302173.59 123567.66 100705.69 287437.34 305887.53 294162.84 139529.94 346290.78 262663.12 195873.42 Glu-Ala 81081.69 77916.34 80533.04 48838.18 69194.04 71877.96 89976.66 90269.53 99639.63 136453.2 79422.44 80014.55 77583.38 97447.53 116974.3 58333.68 118914.09 83652.3 88221.74 52018.62 67116.82 61431.61 91164.56 76461.46 51015.32 95325.19 43738.16 168308.14 65390.77 66165.71 78024.3 67252.29 82941.4 107257.72 38406 61520.93 71580.85 62952.18 32176.82 96151.19 60161.31 62141.96 33056.89 124705.5 67953.44 67345.72 glutamine isomer 20921.72 19862.78 21754.11 20780.72 21268.66 30890.11 35703.38 33941.43 35507.46 39579.53 30049.88 40128.39 33894.98 42171.33 42995.73 10676.99 17759.73 18326.91 23690.03 20324.1 25059.15 29546.89 29496.88 20957.93 16905.64 19702.71 24532.13 27750.56 28494.73 21691.85 24807.85 15748.88 17411.16 21041.59 26462.18 23921.26 23686.13 18105.21 6459 13101.94 24163.24 21203.55 16189.54 36000.61 24532.32 16345.83 Glutarylcarnitine 76968.52 57613.53 64570.83 55523.72 44842.58 135931.36 77928.85 83448.99 83700.41 112460.13 70866.51 78610.48 86307.93 92407.66 120555.41 97190.46 130319.91 65599.4 83855.87 79946.88 107073.15 163589.19 126650.15 128070.21 96348.16 112472.85 157346.09 162942.95 165637.77 89894.46 149836.27 103435.87 86737.13 99305.48 310963.16 125194.5 124451.9 113472.9 32771.29 67240.87 154926.33 182531.39 93122.81 139995.83 104799.15 62031.11 Glutaurine 11411.45 9155.39 8973.41 7485.19 9424.31 14757.19 14463.15 16798.52 15203.45 17609.01 16339.76 15654.37 13536.51 12543.17 16873.53 19349.17 20995.3 14380.44 17493.64 8324.04 13086.09 12415.23 20979.3 17711.45 10280.29 14378.88 10559.28 31820.88 16125.85 12271.86 16926.37 16065.53 21345.73 21876.53 8901.04 9256.84 14064.59 14121.71 9026.13 14994.6 10320.39 11062.7 7372.91 22708.92 13464.53 7621.77 Glycerophosphocholine 1623466.88 1545589.38 1434765.62 1359842.62 1355499.88 4042722 3371971 3908958.75 4403031.5 6388972 2854008.75 3179514 2713926.75 4951949.5 4808656.5 2374266.75 3682329 2792634.75 3574993.25 3129704 4107078.25 4446841.5 4381358 5873005.5 5699686.5 4272198.5 6172604 6207922.5 6022988.5 4583423 7349442.5 2929261.25 4991642.5 4564612.5 2429702.5 4477105 9682019 2729449.75 823748.31 1879232 2823195.25 3892602.25 1279752.62 4810101.5 3831994.75 1906162.12 Guanidinosuccinic acid 32076.07 29735.44 33081.1 23274.69 18749.21 12411.45 38025.75 24425.9 42305.73 61443.82 27817.54 41767.61 23887.59 37985.8 46565.96 43317.8 26509.18 26134.52 32145.46 15066.48 19715.01 28422.22 30053.87 29782.72 20959.64 25505.01 42882.59 82421.66 32841.14 18285.65 20817.05 42429.38 31713.14 28142.45 19796.28 39375.83 35689.28 64363.82 8370.41 35427.72 27609.42 29716.63 13755.2 48730.27 19217.87 13446.34 Heptadecanoyl carnitine 12190.81 176146.3 13831.25 3199.33 14260.22 623.24 3293.91 8891.01 15370.52 5129.4 3035.3 1508.98 2714.04 3467.19 2392.41 3591.01 9644.84 4032.49 9358.93 7274.47 17149.55 9665.03 7727.34 3601.07 14762.61 8651.52 14159.4 3138.52 19353.15 2926.88 7490.22 3608.59 815.26 8131.15 8629.46 18609 16113.14 88658.05 627.54 1893.47 8484.61 7062.08 0 10873.77 2250.05 6608.1 Heptaethylene glycol isomer 6028795.5 4085153.25 4646975.5 3862016 993164.69 2993618.25 7303912 7877761.5 2681558.25 4810248.5 2233773.25 4324637.5 2552908.25 4229730 4452390.5 1669964.38 2060598.62 2680695.75 2629622.5 2287451.75 3183393.25 2479284 3025256 3235288 3544928 7836261.5 19183590 3880661 3137294 5041989 3537290.75 2707701.75 5200270 1868470.62 2438569 3590819 3852859 1759847.5 1329022.38 2245498.75 368476.59 761419.69 633611.31 703913.69 732180.25 876696.69 hexadecadienoyl carnitine C16:2 isomer 2 224218.17 203420.02 142921.19 105518.84 157633.86 157830.17 236183.75 174257.75 188024.52 234698.83 42601.51 107544.06 191556.88 245047.86 181697.62 176633.14 143861.2 114892.41 122039.02 236706.06 162103.77 267685.72 187217.45 126412.52 179166.12 259967.62 143881.69 174963.75 360853.22 274326.69 146840.17 63567.98 54873.25 188292.31 113314.76 195129.62 122771.25 98164.45 52273.07 201136.56 274900.41 138271.92 179194 436151.28 125008.81 210947.31 Hexaethylene glycol 14391863 11849544 11485808 9237332 2602043.75 7038014.5 37524012 17915544 6230916.5 13230384 6202938 12862408 6566889.5 11170435 10601309 4601102.5 5139818.5 6578872 7139850 6107608.5 8376886.5 5978280 7265376.5 7589944 8526037 18513662 44383400 9965278 8056764 8904472 10299029 6592926 11205939 5499461.5 6258828 9104577 14688044 4322946 3231692 5412283.5 817538.75 2143795.5 1577779.88 1337053 1535778 2796295.25 hexanoyl carnitine 353465 408885.34 250605.23 195207.5 248285.39 406862.22 306346.28 320990.59 297949.09 316079.03 100660.09 200964.92 259079.67 465804.91 339640.09 601148.69 586275.25 274981.47 406663.5 482871.75 362808.62 582781.75 338064.22 346655.22 499545.5 618765.44 573908.62 440224.84 850494.06 585942.56 432257.91 199178.33 193783.58 418405.75 424251.88 567995.06 594875.06 430347.34 167143.22 431254.22 705959.94 526724.81 284066.66 576633.5 327896.06 536095.25 Homocarnosine 45158.46 26472.7 31288.62 27291.69 24597.38 48686.99 45594.82 39819.6 38223.61 54076.75 30594.77 29235.4 31216.85 59396.4 65340.23 46730.26 41485.68 33250.7 40761.32 36077.72 48953.74 60536.94 58128.61 45872.18 37950.46 47505.07 60795.42 71342.16 71809.78 46820.86 63914.6 50942.03 42169.4 47554.38 43264.38 64123.24 95134.37 41931.36 18718.85 29333.18 48795.83 43177.91 27626.41 61942.21 41543.33 28885.31 Homocitrulline 75898.7 46157.72 38390.12 39538.97 27826.68 46986.1 40773.53 56264.6 68463.04 66759.87 72015.66 63355.97 50817.03 28965.71 33123.82 55440.24 76003.1 113304.88 87758.52 96819.2 71403.37 79572.1 94106.79 156243.95 137015.8 142035.36 155994.14 152404.77 176499.77 200384.06 169400.14 189650.45 224751.75 92331.99 74051.72 128102.59 145594.91 103366.72 28867.03 46929.18 40843.43 74891.13 27801.07 48276.58 47286.14 27951.84 Hydroxyaspergillic acid isomer 141352.67 115050.18 107087.69 85640.48 97824.34 188881.3 123007.47 112413.73 146451.8 141587.39 100751.54 97855.77 95811.56 154134.02 165232.36 165503.55 151875.88 132958.61 147424.97 108073.34 161192.19 161645.19 140188.36 174210.48 145699.95 179456.12 225160.89 239621.05 158523.95 138125.55 158121.66 140966.89 121536.53 164143.02 127485.53 163177.45 167184.48 112527.26 52139.47 165723.3 153226.8 153912.14 87766.49 172295.36 128330.88 91153.63 Hydroxybutyrylcarnitine 955540.81 1113178.38 804025.56 572318.62 794359.69 1202567.25 876509.44 579881.06 926678.94 1086714.88 465403.25 588430 696297.69 995691.56 1179516.62 1346166.62 847956.31 529628.56 717543.94 824009.06 660135.5 1143805.12 754149.06 922953.31 638835.56 870670 2208711 1333709.88 1444951.88 989450.69 679823.81 770411.69 626982.5 714941.19 772928.5 825003.69 870547.94 788228.19 469714.41 943663.06 1736010.88 906613.94 889605.31 1755740 791417.69 915783.44 Hydroxygaleon isomer 202562.94 30141.8 31640.13 63475.5 36494.82 32215.45 31102.15 31472.47 25295.63 32810 61739.17 49737.58 30520.44 22473.56 24737.39 32909.64 25340.31 34950.84 29957.15 37598.11 34287.95 41404.58 32322.38 48473.5 35269.17 26232.66 53605.31 53549.44 35183.21 34641.74 47039.21 32784.89 28024.16 30335.9 51361.84 36642.88 525286.56 23021.66 35829.83 32067.85 40611.86 35659.34 32180.53 39209.93 23680.23 35215.49 hypoxanthine 2012940.88 3250025.25 2387363 1267163.38 2020459.62 2560077 1731801.38 1796788.38 2011026.38 2000255 1138884.25 2500181.25 821665.75 1423059.5 1506139 2170248 338835.72 1953113.62 1952461.5 880913.5 2462522 1262735.5 1787913.5 2548376.75 1463207.62 1901176.12 4240949.5 2397926.5 2039425 2844422.75 1684027.62 2114953.5 3030461.25 1791038.62 3409335.75 3097691.25 1749595 400980.41 490046.25 2764553.25 1174947.62 834106.31 929219.44 2113879.5 1658638 1475302.38 Imidazole propionate 1307780.88 451138.28 539297.19 420751.41 329816.38 677401.69 338839.09 658194.94 746334.75 606374.5 462903.66 431675.62 312301.41 449477.66 636863.69 553730.94 1079852.5 433950 512422.66 458010.59 551870.06 683613.12 600631.44 585144.5 364832.75 464475 649149.75 604652.75 678357.94 443179.5 452363.5 595206.31 494981.66 430929 407529.78 295941.97 419180 390294.47 258501.36 242950.83 473268 550561.94 220263.8 313239.78 252779.95 184756.8 Imidazoleacetic acid 81502.29 54174.59 75187.48 64588.95 53724.73 82484.66 59157.82 108861.79 85402.52 119942.98 76372.62 71095.88 68424.01 89921.45 106323.23 47653.14 73260.96 48931.58 76767.97 48512.63 34750.57 43477.16 81356.91 61873.83 50151.46 56279.97 51770.62 94473.41 71345.3 58201.34 53028.03 54412.55 77139.66 79562.01 58047.61 33999.63 63053.05 69032.68 21190.38 49330.36 48569.57 69323.68 26461.12 62320.63 39529.34 26870.49 Indole-3-acetaldoxime N-oxide 6685619.5 4671147 6632508 5034839.5 3213846.25 7597828 8317314.5 11171967 8386500.5 13836525 11825760 11954292 7356288 8078060 7895960 6522301.5 5467760.5 3457202.75 8218339.5 7278327.5 6667518.5 8004085.5 8639088 8388441.5 7174475.5 4661113.5 6400246.5 7437988 12962183 8784582 7881696.5 9556201 10834612 6282858.5 5231958.5 5574502 13255348 5306052 3694356.25 4739654 7203097.5 6463545.5 4026416 7679473.5 6872275.5 2851037.75 Indole-3-acetamide 827471.81 2424370.75 1080430.88 718176.75 594573.69 2195988.75 1246256.62 1766112.62 1448920.88 1621107.5 1651549 1545753.38 1349941.5 1279401.12 1211276.12 1381197.5 982715.19 643222.31 932999.69 1046262 1646182.62 3445820 1385821.62 4244200 1190117 713231.44 4117199.25 908063.75 1480981.38 2248610.25 1202150.25 2753694.75 1332309.38 1051843 921996.31 2687940.75 1479003.5 940240.75 534074.75 781240.56 973961 953286.69 647816.44 1110680.62 1125618.5 590211.56 Indoleacetaldehyde isomer 25659.15 331.15 72367.96 30564.74 31347.5 576.75 39267.28 76384.15 39536.12 76205.96 801.85 1460.41 4067.1 65525.07 13646.05 102687.02 16373.56 366.53 39553.49 23274.52 1148.18 933.97 64769.76 1049.03 842.25 4286.75 794.7 25329.54 124520.41 1191.71 97743.72 1096.71 38580.94 23974.52 64267.31 811.22 86108.43 13605.68 15585.88 56386.99 90663.07 91030.03 35174.13 13635.68 12141.95 4481.48 Isobutyryl carnitine 1360735 1802354.88 1113544.12 1001227 1033756.19 2922479.25 1613043 1582933.62 2635377 2085263 2398633 1932284.62 1303340.62 2044201.62 2120115.75 2282063.25 1860034.12 2095756.38 2653959.75 1454323.88 1638183.12 1988477.5 2264260.75 1934767.12 1537820.62 2021368.62 1650110.38 4029446 2711111.25 1657630.62 2565318.75 5334294 5765890 3704808 1594962.12 1834335.88 2375563.75 1533092 575844.19 1516858 1969926 1808615 1022906.25 2024666.5 1356391.62 1168592.5 L-Carnitine 365167328 256448272 258438864 288908768 193043824 419276128 333788384 362146464 333963904 451936384 377471520 333722528 332742880 415024896 375654912 383081824 335891872 218860224 242815760 216281904 295146592 323960352 275544224 363081952 313912416 303444768 323238816 497907744 359546080 271790912 396645376 382083040 322533760 312271008 370714208 309015520 460087200 270182016 141324304 235612288 343335776 415419360 169053040 300043424 301645472 193109760 Leu-Ala isomer 213404.73 130252.15 160651.7 119666.98 99197.59 115740.02 172432.5 180376.52 167301.94 155374.42 131874.56 135085.11 163392.06 187426.52 241362.8 170637.08 100526.74 100531.52 119123.94 117938.27 136617.64 149775.58 80611.29 130457.71 117044.71 145295.84 167203.81 193392.7 187818.25 119509.23 185187.86 100690.53 119085.21 124692.91 180499.86 117557.57 162893.27 70849.98 59576.82 123203.41 112955.35 123859.35 88187.6 118558.3 97085.41 82285.02 Leu-Gly 117797.12 126229.38 127512.34 131136.08 101348.91 171374.08 160281.8 147565.39 136753.3 210072.31 184828.75 164621.12 119379.47 140509.81 192380.19 85694.74 107334.78 79117.78 79534.68 57308.14 74869.43 94689.07 93739.99 141618.53 104819.4 93538.21 132756.83 123427.98 92779.15 84384.47 87714.74 120449.29 93444.28 113829.62 88435.77 113440.71 142799.73 99987.75 31024.8 65842.96 84431.88 132065.7 41940.28 118810.41 82055.27 51960.44 linolenylcarnitine 27498.83 0 11916.21 423.99 18966.9 14470.04 37369.87 28871.91 12995.95 0 8424.46 16353.45 25157.16 25863.41 23647.96 21338.64 15795.34 14905.49 16323.11 24048.38 12747.53 25312.68 20390.68 18361.86 16262.77 22366.83 21903.07 20738.19 39461.36 29564.15 13925.04 9802.32 7394.26 17544 12070.74 21200.48 17468.12 12121.41 6011.37 18876.4 30098.02 14891.05 19926.14 41196.09 13597.14 18071.12 Linoleoyl carnitine C18:2 440801.25 447551.28 330118.09 251509.44 373584.28 406401.16 462393.16 334090.16 411321.09 471208.78 113570.27 211497.5 395688.25 389417.25 410465.03 407958.09 333743.28 277443.59 318999.62 520817.12 329471.06 583323 437780.09 323099.09 373535.34 527468.44 356140.25 406880.84 759250 570886.19 290299.28 164634.12 134322.52 387101.16 265560.97 367900.25 278163.53 229717.31 152508.23 427653.25 554010 317734.34 399978.72 823759.5 302203.97 475021.78 linoleoyl carnitine C18:2 isomer 75677.84 161532.69 91135.35 53302.64 68202.41 91607.03 109055.78 90135.15 116959.34 159631.17 41958.55 75707.8 87453.3 105621.07 108298.69 103727.68 105374.85 50171.79 167777.95 144144.72 67588.59 211906.61 139676.69 58203.6 133520.25 100306.54 109051.45 67825.9 304438.34 169402.8 74938.7 41910.61 51539.64 119291.44 89273.49 97071.44 192858.88 70306.3 40954.37 127862.62 199352.95 78511.26 116654.41 246258.58 88886.96 142327.92 LPE(22:6) isomer 1423845.5 2172648 1745491.38 1839073.12 2550496.25 2681505.75 1630257 2207479.25 2318029 2540771 1663646.88 2076106.5 1847052.62 2325300.75 3522654.25 3572965 2559923 2062449.38 2369137 1813894.38 1839220.62 1497936.12 1802207.12 1977199.12 1697806.38 2265317.25 2423884.25 2930735 1550045.38 2268611.75 1944470.38 1985787.38 1983960 2703603.25 2708353.25 1388049.62 2228343.25 1301181.12 1378193 2906356 1837783.5 2080131.88 1202765.88 3029671 2447305.25 2134164 L-Pipecolic acid 316162.5 239271.5 293228.53 298644.62 210447.81 512528.41 444741.25 617453.56 450882.38 654366.5 602652.06 497290 371626.66 481539.34 517575.84 914727 755460.56 514819.03 619509.81 521119.09 525378.56 481108.16 777033.19 862724.75 592437.44 751669.44 545264.25 1089644 671076.62 655734.62 869775.31 704263.5 979333 691354.38 542623.5 641541 965231.5 634654.31 258494.19 363598.34 513447.59 551787.94 279562.38 581082.31 505169.47 280124.19 Lys-Gly 95366.06 163408.58 101339.48 72355 130884.04 146320.56 75640.52 77619.63 189580.58 98422.41 70685.08 63851.14 91043.71 117701.88 214816.69 77024.73 104526.77 181276.75 198776.55 118503.51 116530.48 141757 132663.95 122748.71 101877.25 137000.7 168455.16 328009.47 189642.8 120104.1 150938.5 177187.5 155591.55 213752.3 85645.59 128250.27 193032.73 137730.56 15265.11 249737.2 81679.66 86098.57 44183.52 194032.67 91804.96 71504.84 Lyso-PAF C-18 274008.06 210903.31 207780.55 268440.88 252838.83 520819.53 259401.31 333615.22 267764.91 351710.41 248461.27 272386.06 307819.59 363734.38 430167 280076.09 264274.25 218941.62 176094.27 345120.03 272930.88 370090.84 324267.72 269842.62 279801.72 246894.7 309515.22 318845.47 525473.06 319012 330161.91 282327.5 296867.12 331011.91 209634.45 237168.38 197914.88 231583.8 196213.44 272909.78 268390.66 283067.34 182687.8 197283.94 254479.77 182686.95 LysoPC(14:0) 2094673.88 2080211.5 1917069.5 1509641 1864418.88 1725678.5 1869545 2368472.75 2646670.75 2930792 2049968.38 2273084 2384008.5 2708369 2352422.75 1846357.12 2894476 2464313.5 2857095.25 2253722.25 2258616.75 2602934.75 3265312 2610286 2456481.75 3032980.25 2428947 3414749.25 3526955.75 3250970.75 2981171.75 3359919.25 3643321.25 3522637.75 1957815.88 2847956.75 2830047.25 1792304.12 1255807.5 2448159.25 2873765.25 2713790 1389900 2898109.75 2691397.25 2056170.12 LysoPC(16:0) 9200809 12234664 11191177 10041080 7237269.5 13676904 12205983 14090664 12956255 23101194 17467518 15417561 9511755 18677648 16808842 12640501 13044995 11596193 25056578 18533642 9301129 15656680 16887754 11021929 19353226 9675717 19206250 22428830 25170112 18423714 17716628 16938728 15256139 15680411 10017964 15536088 64548208 8617612 6984959.5 9816261 13677227 9421301 7503986.5 13633331 11269308 6217188 LysoPC(16:1) 114446.1 246477.45 175917.31 139360.56 84934.29 166188.08 213222.2 227021.38 233331.92 298472.28 291815.41 262057.3 140382.48 306830.94 220520.73 229523.42 342858.5 292223.5 840488.69 445390.62 183180.17 274982.78 432222.59 275767.09 445010.91 225772.67 497539.25 399360.72 645860.25 510860.12 390912.16 561369.81 546698.75 320351 209256.39 409414.09 1587989 178568.31 141185.08 151897.83 375894.12 231337.11 125962.2 258537.89 255294.42 126641.4 LysoPC(18:0) 7260892 7910725.5 8346114 7674622.5 6127445.5 14904365 9591043 10149546 9826567 15135784 12141352 11261688 6985852.5 12196691 12536776 9973508 10075735 9398511 18178330 15399693 8487704 10936429 12767231 9014985 14568248 7464260.5 14502031 17699878 18266482 15901621 14758903 11276549 14208072 13192577 8097135.5 10796361 37577412 5975122.5 5609369.5 7900264 7994578.5 6262452.5 5736613.5 9970911 7529538.5 4887015.5 LysoPC(18:1) 53642956 66143916 57416988 52223252 51706096 53581308 71267416 65986700 81157704 84635328 63841012 70188912 68815464 79586552 78506616 78264576 110928808 106049536 130426456 98299032 109681920 120665752 116667944 107333576 110068568 107417376 99284328 104804504 132040616 121477032 117789224 128456984 161049488 129462328 77542824 96478104 96311168 69224480 49112564 75736120 98412864 115211936 62242308 96228552 105842592 69097816 LysoPC(18:2) 7125971.5 9927591 9281237 8216681.5 6499939.5 10677030 11724860 12586727 10625149 20979330 15423605 14371896 8985543 15243411 11990117 9188687 11580028 8204838 17952938 12328031 6896527.5 10689251 12493856 7595369.5 12827867 7763566.5 12218591 14525749 16737696 11799641 12114160 13120272 10371053 12055204 7492017.5 9845893 38595032 4943894.5 5040993.5 5969648 10259291 7779248 4417460 8249312 8801533 4454701.5 LysoPC(20:0) 890688.81 757046.69 955465.44 764835.44 724261.81 1057872.88 1016773.44 1129512.12 1135620.5 1266289.5 834841.81 1148413.75 1112833.38 1012909.19 1052331.12 1194262 995298.25 668137.56 982450.69 942051.94 913663.75 1226313.12 1017322.31 952797.81 899896.5 942164.75 874834.81 1097177.88 1264317.38 872944.5 1076041.38 1232202.38 1059276.12 1123690.88 887982.19 822479.69 700993.81 390645.91 468123.72 687658.12 1109213.12 860936.06 688336.44 817596.44 896314.69 646386 LysoPC(20:1) 82970.07 124390.84 91996.72 97492.35 54397.39 123143.27 117680.94 160038.33 136821.91 207998.19 161562.44 122974.91 115640.51 231480.56 115257.37 186632.36 204843.42 143830.77 216364.81 168514.83 137646.69 205394.62 206938.38 140936.36 200105.52 182374.52 169154.86 160354.61 326805.78 185709.08 234513.8 237182.44 252105.7 160049.73 125768.7 152189.55 338764.78 76472.63 78402.75 116269.88 211195.42 157558.69 88201.03 129906.2 149021.5 86142.9 LysoPC(20:2) 1485660.12 1915750.88 1680148.88 1532941.5 1359678.38 1599165.38 1835567.38 1956979.38 2200025.75 2772873.5 1572039.12 1905400.5 1883306.5 2760675.5 2518232.75 1971306.62 2459472.5 1659455.5 1837940 1437853.62 2017524.38 2272908 1865085.62 1696122.62 1515820.38 1603069 1115858.62 1795925.5 2283142.25 1473637.88 1855354.62 2127610.75 1887098 2303773.75 1960395.38 1231449 1188214 804569 872420.44 1803437 2814020.75 2438380 1257902.62 1582155.5 1585046.38 1749715.38 LysoPC(20:3) 517850.97 775153.31 746715.31 740611.25 341269.97 748142.31 941725.81 873362.81 875092.19 1576282.12 1041860.81 1091963 631388 1102730.12 972532.81 503499.03 1002441 650171.44 1623117.5 961795.31 530206.94 915773.75 957876.06 622099.94 1025989.44 615413.69 747761.69 770873.5 1564815.12 852301.5 791145.19 1162676.38 965636.06 867995.5 635811.44 741032.06 2068237.12 306933.88 333703.53 330027.5 1175671 658753.81 404806.16 455805.88 561692.06 328477.12 LysoPC(20:4) 2477033.75 3464691 3119694 2874340.25 2271608.25 3131279 3854537.25 4347156.5 4210192.5 6608545.5 4813914 4952742.5 3279979.25 4993117.5 4418660.5 4548029.5 7080681.5 7645253.5 15639911 11126080 6488520.5 9454436 9219493 7819344.5 12827236 6393592 10808492 8145364.5 15923304 12008192 10307699 10174664 10751072 9544979 5076312.5 8714510 29517878 4057420.75 4198964 4445770 6708442.5 6651326.5 3856092 5739454.5 7067217.5 3416730 LysoPC(22:0) 373121.75 238520.55 389248.25 358880.38 318440.09 256936.61 315713.78 419051.34 486326.03 562385.94 350712.16 389392.47 300470.53 347446.09 269418.47 597156.75 396945.91 100111.54 363665.34 375104 337588.84 432931.62 376168.97 149699.23 273825.25 343807.16 247722.98 499422.22 179709.58 254254.42 307405.97 471776.75 367675.72 160270.38 288232.59 266350.41 340107.5 193616.5 209633.5 289044.91 328443.47 306214.5 242864.17 328208.75 323614.88 219231.92 LysoPC(22:1) 206133.69 168331.94 55687.06 170822.88 76527.99 79954.55 145179.3 258217.19 112633.06 47499.06 173140 170508.92 181950.14 176128 165673.62 261918.3 213237.17 162281.86 108918.09 163254.05 196797.88 192702.33 110150.31 132620.8 251867.38 236972.25 185307.36 227713.89 202287.5 69777.1 263884.72 186540.86 166493 77968.45 191281.05 86464.87 209938.88 99724.99 68600.91 175193.33 142305.66 168361.47 140625.3 219207.39 75355.13 68447.79 LysoPC(22:4) 234924.27 190161.61 280922.53 260126.77 157671.58 130150.41 227874.67 287558.88 269452.66 386185.41 218618.39 173549.06 196026.75 307005.72 309228.75 938582.31 1114286.38 834978.56 1113166.5 1062202.62 1152615 1352852.88 1164543.12 927400.44 1088775.62 1211551.38 771005.81 1299277.62 1473784 788581.31 1266557.38 904458.5 901897.5 1647740.38 1036357.56 817521.25 634632.81 646984.38 367002.75 726208.81 1009862.75 909087.81 437607.03 898663.81 1019558.31 560624.19 LysoPC(22:5) 1539977.12 1262833.88 1893067 1768032.38 1319909.12 1267094.62 1928809.62 2235511.25 2247357 2265965.25 1624743.38 2003049.5 2056580.5 1811221.12 2885762.75 3762816 8047558 5855827.5 8260259.5 7558656 9162125 9076735 9260263 6520280.5 6271949.5 7988917.5 4519424.5 6910544.5 8607802 4521888.5 6337104.5 6022594 8017867.5 12432255 4614752 5280201.5 4923033.5 5201246.5 2268439.75 4784376 6902140.5 5495910 3011722.25 5612053.5 6243242 4438792 LysoPC(22:6) isomer 1 2072581.88 2703458.75 2512625.25 2310947.75 2087117.5 2745077.75 2979774.25 3485048 3170258.25 5565862.5 3437923.25 3684007.75 2458892.25 3825853.75 3883181.75 2342231.75 2636371 1963022.62 4331362.5 2974099.75 1816138 2520426.75 2544772 1924950.5 4002793.75 1991727.12 3262858.75 3680242.75 4300165.5 4360834.5 2439234.25 2722280.75 2778782.25 2833503.25 2150238 2640439.75 9876124 1234500.38 1383372.12 1593026.38 2078065.62 2091667.12 1227579.5 1979164.38 2188458.25 1309977 LysoPC(22:6) isomer 2 31219162 32902854 37607936 29686042 35457184 35607424 38098928 46288292 46448340 52833920 29930010 39636708 40087388 44433148 53012912 32475874 31549184 25066182 31689568 29614718 33742812 32062720 29592378 27440434 42550972 33315912 33687972 39056476 40154468 46086260 32636830 30452296 32701464 39437640 29811770 29340544 41367764 21828450 20470100 25778358 25730262 36325700 21057838 31379642 35696212 28031354 LysoPC(24:0) 446793.09 295709.72 358509.47 375399.72 445882.59 398713.47 441839.34 556203.06 499606.38 586695.81 377352.34 496654.12 471549.09 411971.16 411124.41 699657.81 448349.12 376514.75 426062.5 455671.09 507282.03 521792.16 444462.84 491447.91 466229.5 446089.78 376762.41 714725.5 582634.81 463127.97 453340.53 511477.03 514881.12 574490.19 448718.22 409898.34 301430.41 253019.39 245889.3 407214.5 498544.25 424658.91 304403.56 496298.72 405115.59 247639.25 LysoPC(P-16:0) 307858.41 326002.78 453623.22 282786.34 314691.59 259635.88 309281.75 433124.16 413185.41 509181.47 321007.97 331295.12 400356.72 410285.59 442761.09 411202.66 338453.16 211973.45 156785.86 385029.66 401174.25 366503.75 310602.53 175048.55 318829.12 299607.41 414952.91 498029 503101.41 298376.25 468506 211133.75 426856.41 518304 300304.84 337517.03 391223.62 252820.77 200206 283480.47 336345.72 412037.62 234312.58 382936.78 435856.28 228199.05 LysoPC(P-18:0) 494960.22 504532.09 475333.97 543627.44 491091.91 700314.75 519735.47 672748.75 792632.5 757471 536629.12 635937.94 594905.5 555861.31 820198.69 781722.81 715633.69 616065.06 727982.56 822144.19 757364.5 860394.19 729006.06 773552.81 845099.06 693401.75 865142.81 819120.81 1349892.62 884460 867811.81 758062 798062.81 835656.81 723762.25 646078.31 832751.56 515858.66 390565.66 807140.25 683103 791453.06 545850.81 586880.19 594736.69 539023.75 LysoPC(P-18:1) 358997.38 264732.34 343615.66 372829 389507.16 598564.31 300400.59 448413.25 520078.22 411530.28 248906.42 494094.34 365604.84 391705.28 380794.22 428688.66 287361.06 339899.03 516209.03 464763.28 392277.38 381703.28 404933.09 226872.33 335041.28 304624.16 291604.28 377897.47 447923.25 525385.75 452186.66 382552.41 478403.59 353936.16 349029.53 473370.34 263901.03 297687.91 187147.52 446446.91 445297.66 355880.66 255689.05 380982 448351.25 308257.34 lysoPE(16:0) 2672.3 22782.4 19232.11 19428.48 13091.59 39658.57 11152.31 23529.64 8979.89 21618.65 21397.92 36401.71 18894.01 42136.05 18597.49 10223.61 23969.97 15606.88 21080.94 17894.23 17145.75 28740.45 23893.73 14038.04 22997.15 14431.16 19909.56 27591.65 19350.35 33841.4 9826.34 11708.3 9873.75 20656.47 30732.84 17186.13 51616.11 4482.14 11462.22 8508.48 17345.72 20660.38 22580.34 31345.09 34423.88 17727.01 LysoPE(18:0) 321553.22 357290.59 385400.66 383644.22 279801.62 538596.75 392868.84 411465.28 435350.5 620976.56 514881.88 451176.59 320677 562826.31 511922.97 418640.97 459218.09 354028 490124.84 374459.75 317444.88 369090.16 397232.66 260088.77 399742.75 332330.28 454541.91 662396.81 430488.34 382172.78 472555.12 348857.66 499138.03 426340 354472.16 308982.06 937448 240931.25 249062 425616 347459.03 240467.38 265180.56 404146.34 330068.91 241926.05 LysoPE(18:1) 119219.59 232248.62 143277.67 172165.27 114642.24 154109.31 229003.17 281807.44 197700.27 268573.72 295161.41 254203.52 157519.17 289688.41 229851.06 216677.31 357273.62 278327.06 397332.38 260216.56 176685.3 214959 345564.72 181158.86 206534.5 255118.89 302975.41 311631.53 284538.84 281986.78 290160.47 320489.66 379744.97 303101.22 184398.08 191772.62 464648.84 126722.77 143397.33 180645.8 251918.88 240523.05 122531.59 261841.77 253630.83 150229.95 LysoPE(18:2) 1980485.88 2076160.62 2588942.75 1792494.88 2243575 2510614 2538570.75 3716268.25 3223327.75 3458731.75 2720084.75 3266266.25 2903144.25 2432369.75 2830114.25 3051210.75 3303069.75 2062353.5 1957968 1721434.12 1999430.5 1756628 2828785.25 1788717.12 1434064.38 2457327.25 1659011 2851944 1684192 2112461.75 2209543.25 2420430.25 2727764.25 3488392.25 1827602.88 1542632.12 2069483.12 1500468.5 1028157 2112825.25 1703727.38 1727544 811401.5 2727131.25 2082541 1487472.5 LysoPE(18:3) 46548.04 29655.41 83272.73 46573.03 16404.5 31913.93 34107.55 127217.96 73821.02 124131.38 102401.03 122892.52 67900.25 61779.25 27642.69 21670.94 11055.97 16839.77 20885.44 2341.38 20724.71 31196.52 37361.31 5874.75 19310.39 16263.09 47336.14 1202.65 373.96 0 31038.8 9801.39 13846.62 49954.32 401.2 0 19230.26 0 1018.38 0 9463.02 19490.17 615.5 24290.31 18784.31 8104.05 LysoPE(20:0) 4948610 5059965.5 5598640 3909246.75 4424959.5 4901410 4979907.5 5663692 6638334.5 7789431.5 5210714.5 6921056.5 6112560 5703118 6538719.5 4951931.5 4739246.5 3099408.75 3766030.75 4300981.5 4345188.5 4799878.5 5703846 3556718.75 4103599.75 3514247 3787344.25 4597015.5 5987350.5 4227098.5 4805348.5 4614846 4374514 4739665.5 3677959 3705560 3738213.25 2619439.5 1968211.38 3948974 4274570.5 4745536.5 2887774 4451706.5 3883500.25 4126632 LysoPE(20:4) 178852 276787.78 298603.72 357898.34 328494.03 420031.03 345966.41 486138.38 482043.16 646239.06 509636.12 475407.91 300700.78 497820.41 499207.22 644823.44 934726.44 641747 1239850.12 690922.5 488938.62 623055.69 654236.31 437926.78 654724.5 633564 866678.5 776103.94 752984.06 677834.94 775593.5 746302.69 831344.75 858820 482234.84 551151.25 1395283.12 384262.22 386353.03 572530.69 576167.75 531759.31 269701.41 684099.25 645267.56 363197.78 LysoPE(22:0) 82550.21 99285.7 109999.96 92540.91 55429.11 139486.53 105373.24 130349.26 110053.12 254566.67 177887.25 143626.94 123753.48 163077.45 123641.5 163816.12 144564.19 67560.45 154181.19 153143.52 81262.18 170080.98 135193.67 82815.95 115440.93 64684.05 143172.48 101597.44 199919.19 144226.61 162478.7 166132.3 96783.98 113858.45 110309.43 104062.25 287205.19 30467.85 63455.58 70556.57 133660.89 70842.08 55065.5 81368.93 83389.12 44947.39 LysoPE(22:1) 417032.16 435743.59 418164.75 321020.06 357200.72 368649.88 482598.97 506099.5 520450.97 639963.69 520223.62 616130 447718 481537.5 508402 349385.22 552600.31 371416.66 448008.16 367811.47 443290.09 552454.12 463575.25 430261.97 414509.62 396959.03 351744.38 406254.66 636273.31 441659.03 502113.5 584937.06 442299.75 441381.25 425296.75 382330.5 376609.12 180512.05 209262.5 390296.59 566639.94 523076.84 311879.09 378127.66 443404.22 375991 LysoPE(22:5) 22426.24 47533.58 19284.73 16326.72 42644.79 38487.33 24125.06 22341.38 50850.9 53826.03 70500.84 61556.43 68598.59 24570.81 86308.54 246893.86 471430.34 287374.34 426264.16 382217.16 321028.72 399734.38 418761.66 364603.03 179416.33 429813.91 267629.34 367287.66 266216.28 153145.5 303848.59 342427.12 330072.88 695677.56 131870.23 232209.81 174003.72 270301.16 80044.16 417938.03 240314.17 229868.06 133559.38 442911.59 255215.45 191641.55 LysoPE(22:6) 315015.34 526314.56 354553.09 396476.91 404269.09 653957.75 405436.66 557131.88 474948.22 701335.81 566341.25 570639.31 380135.09 502692.41 805020.31 633146.69 705135.5 497028.03 833557.56 537256.44 355095.41 400616.53 436674.25 327785.28 389097.72 477977.84 768810.94 789217.94 550225.44 718109.19 522959.34 515555.16 485156.75 586835.56 556718.94 363039.09 1034433.06 229870.88 239412.58 611203.5 424964.62 368524.22 242398.58 601679.06 544072.81 341066.84 LysoPE(24:0) 54348.95 33506.62 35351.85 48647.25 61327.38 32513.27 63216.5 93226 31903.69 128491.74 66380.79 108287.88 87559.6 86998.57 16206.36 93130.88 47645.47 31719.69 59064.08 55297.58 24054.44 64579.61 56742.86 18028.81 46580.62 40468.18 43618.5 86505.66 75791.98 35528.69 60587.15 80365.09 11147.83 31580.35 51661.51 27925.16 6345.67 7881.6 0 15289.97 63930.08 40021.59 37178.37 7310.18 27486.52 0 LysoPE(P-16:0) 135192.55 105079.16 123054.69 82460.43 131669.36 177696.45 138915.08 139685.94 155195.36 181541.95 106087.09 97125.72 150897.98 126616.34 129801.35 138962.89 177919.88 101557.4 167021.19 122713.34 152373.94 125754.48 162497.77 144957.62 74072.97 110574.84 126448.97 246772.55 128755.19 181664.42 173562.44 141887.39 155343.7 157917.27 163218.08 117126.66 112378.38 94659.34 92908.62 182748.58 141806.19 84084.19 108805.1 132944.58 153801.14 95503.52 Malonylcarnitine 81875.49 55016 59887.89 46491.19 58060.97 69912.09 47644.75 54531.45 43418.57 54477.74 39047.35 24469.84 55718.5 74742.98 68345.56 72155.46 100192.12 44072.35 51868.81 37517.53 73017.62 53344.21 45048.37 105037.45 58074.84 82606.53 127903.12 105723.81 74685.65 74450.87 61559.97 58292.77 62303.45 73414.29 46015.27 81429.15 22276.65 82965.63 36868.03 71211.05 62374.44 73934.95 45653.93 121961.32 79575.12 63911.6 Messagenin isomer 648886.56 694541.25 461224.41 252044.8 375089.34 992583.25 719746.44 672844.69 585229.06 694240.06 445479.72 546642.38 713775.06 542822.44 533895.25 593597.56 519356.34 1018587.5 935188 733630.31 747258.5 647214.94 485802.38 627445.5 985897.5 525749.31 814202.5 1267155 1074924.38 664571.56 724712.25 543853.56 541811.25 647484.31 357283.34 579247.44 495193.34 159701.31 95899.45 272585.5 246908.45 323562.78 153500.92 468082.75 462210.84 241435.2 Metalaxyl isomer 45604.2 41644.72 32892.64 18483.92 12501.42 170664.23 50137.14 40112.89 24226.16 91299.31 32630.44 37081.73 43684.5 47922.5 124612.77 163403.98 76919.66 19165.58 16941.5 15217.91 20559.1 35927.48 79038.65 29685.94 17516.7 33613.98 24159 57664.25 34132.09 21273.21 26016.02 44057.49 20940.05 12178.2 61193.94 12462.38 47156.58 18464.88 10228.53 16470.29 14344.85 32687.76 23970.73 13761.53 12790.4 10649.83 methacholine 32543640 25214736 23350842 25034026 21586102 63102636 37772156 58894092 38367424 65153104 33428470 38075820 42718492 48029204 38919060 24684814 19931710 10346687 14519791 12612991 13975475 15829777 17402368 18242658 14288757 16710947 19813174 27255906 21501042 15768857 17688570 20312982 21039582 17532296 22063262 20797334 31631024 17921778 9808556 15129167 29176522 31902688 12683853 18460258 21009342 16347859 Methionine sulfoxide 321912.72 256163.58 318764.72 281605.38 244667.2 473530.78 373060.09 500617.66 622674.25 797163.31 641178.81 488739.84 389709.09 419210 532957.56 405740.59 384628 296633.88 396688.47 223433.12 371011.88 266962.53 421151.38 488403.5 528902.94 414932.84 337667.91 788365.69 374399.16 354812 503254.34 603822.44 873235.19 442488.5 257515.38 321183.38 551833.25 260574.58 188812.42 233293.48 200134.83 348907.16 113703.41 379550.12 287725.16 148062.14 Methyl-Histidine 681718.31 503022.16 653134.94 579379.25 467984.53 940471.56 927714.69 927839.25 980439.5 1190356.62 915969.81 907260.19 737689.81 995814.75 933438.56 968923 803461.31 755012.69 1016901.69 836270.31 1044833 1102350.5 1097351.5 1223644.5 888677 991241 1572955 1675990.62 1377793.88 1044220.19 1415673.88 1209509.5 1257524.62 894256.25 655560.19 1138306.12 1715488.38 951206.5 436257.22 713397.81 1016479.69 1153555.38 584797.31 1317549.88 1160820 567217.31 Methylimidazoleacetic acid 1307619.5 450995.88 539126.94 420657.25 329671.38 677299.25 338647.09 658113.5 746215.19 606492.69 462882.22 431604.84 312077.22 449425.34 636729.5 553592.94 1079778.38 433926.84 512420.38 457966.75 551855.94 683482.31 600449.31 585093.56 364571.75 464329.75 648907 604499.5 678172.81 442962.72 452242.41 595007 494660.09 430883.84 407340.34 295879.19 419044.16 390107.91 258351.33 242870.58 473015.41 550450.81 220140.69 313089.03 252716.2 184658.8 Myristoylcarnitine C14:0 isomer 2 269122.84 267256.53 244941.05 172288.02 202368.12 341535.75 297991.78 279642.53 284942 357046.41 85532.77 149630.86 221644.92 275992.91 350801.47 422376.91 338854.47 289815.28 367360.62 578351.69 297475.09 638084.69 475632.78 313844.16 335912.5 486133.09 358726.09 516103.47 936233.81 501068.66 292750.66 195809.36 145576.86 387989.09 221161.69 333655 264842.84 203048.17 120131.8 292016.88 648082 292973.19 342589.53 659123.19 276006.53 311797.22 N1-Methyl-4-pyridone-3-carboxamide 500248.59 881990.75 639738.44 696896 458913.5 375857.5 541251.19 547507.44 882097.75 672443 471297.84 469904.28 521210.72 520102.78 807845 315487.41 546384.94 511184.41 530306.25 510324.03 538325.56 539310.06 555098.5 552039.94 411544.34 449079.5 749230.5 477966.22 568771.94 431189.22 444735.38 434981.38 379382.09 268797.03 695155.81 484359.91 443159.25 450994.62 180088.56 285277.72 423349.53 489275.97 322950.62 456063.97 266386.84 217592.48 N5-(4-Methoxybenzyl)glutamine 406344.34 259359.11 217686 194511.2 188035.06 192570.38 137445.77 409707.28 230885.36 284322.03 243748.92 243411.27 138334.2 156936.12 229190.38 21907 16324.37 6559.45 7853.67 6235.85 6864.94 8523.18 10078.79 11625.75 12501.9 25307.55 18080.26 40777.4 15172.98 15669.05 14588.62 35479.14 18131.74 25030.54 8934.61 20882.07 47926.57 18107.58 3502.75 8465.4 12225.86 11051.72 8247.03 7876.19 9270.14 5503.52 n5-Iminoethyl-l-ornithine 1525771.12 1735430.62 1450321 1237329.75 1193328.75 2101482.75 1661694.38 1777764.62 2111863.75 2459060 1612851.38 1326124.5 1635308.5 2731836 3569142 1072834.62 1569817.38 1928143.5 2522991.25 1848428.62 1915679.62 2158766.75 1936302.62 1847562 1844844.62 1912364.5 2338588.25 3006221.25 2773971.25 1606221.62 2723888 1602112.62 1396959.88 2785874.25 2651730.75 1872647 3018734.75 1489136.12 361580.5 1586071.38 1568243 1749674.62 962713.69 2082270.88 1595999.88 1074817.12 N-Acetylhistamine 83910.6 99842.41 146233.67 88875.41 60154.56 87933.71 72538.41 119567.4 100139.25 146863.86 80101.91 114064.62 94682.76 161476.2 162556.14 28338.58 40175.82 26992.89 53408.3 18458.17 32182.32 32536.48 50602.91 30404.41 20847.79 21708.64 31625 54188.51 31361.72 27682.22 28856.3 44481.79 45859.09 30504.78 31259.62 32492.97 44770.96 33663.26 10662.44 17969.16 27585.53 32728.55 5481.69 43721.64 27668.92 33266.57 N-acetyl-histidine 432686.5 357533.41 370781.72 264920 280956.84 464948.12 281499.91 338176.28 409048.97 433950.22 241789.86 222223.44 181317.5 264392.25 297429.47 305789.34 300926.59 216388.94 175368.42 132566.25 182671.95 201405.3 184627.88 336444.53 217841.64 243473.7 219111.3 406751.41 271737.78 143931.92 171230.8 346329.66 305918.41 327345.59 144613.89 159036.22 198286.88 170415.42 64994.71 304587.03 193514.25 173297.98 83883.09 195131.3 128608.18 64224.02 N-Acetyl-L-arginine 224368.05 234829.81 201008.48 185926.2 137094.45 338105.22 332128.97 333404.25 284314.62 546029 443110.84 327059.78 208110.89 258963.73 270193.72 266928.28 199409.39 128804.98 164668.86 112499.79 138456.86 175314.25 176021.94 313393.56 246819.2 173219 264501.59 264098.84 235549.62 148894.02 183753.61 236478.86 290073.91 200139.8 173736.83 182660.89 340943 186902.25 57982.62 109105.54 134315 243196.44 65538.75 208512.25 150272.31 66482.16 N-Alpha-acetyllysine 117382.02 125835.21 126913.54 130524.09 100384.31 170629.64 159713.98 146898.36 135881.89 209233.25 183852.62 164209.34 118704.06 139891.12 191480.88 85390.09 106896.54 78497.05 79023.9 56782.77 74068.1 93909.01 92775.29 141053.62 104276.16 92980.62 132386.22 122668.73 92203.65 83741.42 87217.21 119805.9 92796.77 112965.65 87289.68 112234.88 141998.05 99175.05 30371.9 65346.99 83837.49 131506.31 41247.5 117770.51 81358.63 51135.3 N-carbamoylsarcosine 231981.94 187471.5 248347.61 244328.55 195075.05 323906.16 372382.5 525163.69 391264.84 496378.84 569590.19 465873.91 358859.88 435955.91 456295.28 443877.34 340773.38 257406.75 353115.41 340178.91 383706.84 286948.5 442357.72 466305.34 330920.97 379616.25 390161.03 668047.25 399481.97 344739.94 531412.19 392614.34 556892.56 297853.78 247691.39 350005.66 611873.56 387625.5 204004.06 230147.02 276246.06 300629.97 189329.38 385808.91 325690.31 172505.42 Neosolaspigenin isomer 62027.95 69987.8 77905.12 62292.33 53634.98 41729.31 62301.28 54040.47 59464.96 70966.98 52688.17 59171.39 64522.45 46345.69 46814.18 55179.76 32452.71 28381.76 73972.79 58325.18 66555.07 35952.59 57869.73 36234.25 58083.32 41966.68 30124.6 64392.56 58429.65 51784.97 60411.21 30214.63 29715.64 54528.54 60442.48 55687.2 52684.05 57935.18 40656.71 36293.78 35576.04 48974.37 35606.52 46778.09 55354.86 43006.67 Netilmicin isomer 3453336.25 2258429.25 1500877.38 2780537.75 937213 716076.69 3082679.25 1840852.62 2174122.75 880525.56 2137035.75 2750172 1989607.62 2644188.75 1462965.62 1473318.62 1987351 2315177 1991029.38 1408660.5 2750145.75 2154970 2238323.25 2497554.75 2111630.75 4322477 1794802 1705076.62 1502669.62 765594.5 2588385 2140089.5 3337629 1637588 2600077.25 2700361.25 1967665.88 1628671.12 1064828.88 1890495.88 807396.06 1210566.12 1028409.5 1351421.88 1283451.12 1282834.5 nicotinamide 888921.81 837658.69 427444.25 705294.69 294105.12 867633.69 654011.44 559447.75 528640.44 674167.5 581573 620101.31 441506.75 628503.5 420804.88 594746.31 424814.59 441565.62 473800.03 598096.69 927578 741913.19 506395.38 1162131.38 924391.56 854201.81 1319152.5 676179.56 862568.31 891792.19 726949.69 530892.94 779922.25 548259.69 1083064.5 1301198.88 1805685.88 976575.56 606605.5 738800.06 756417 850731.19 677001.81 739858 733570.56 625947.69 N-Methyl-L-isoleucine 26534.12 26595.13 22622.12 25386.39 19546.94 16247.65 23145.79 39495.83 33277.65 36942.01 20903.49 30102.83 24868.87 25405.34 36556.93 409206.72 318835.47 243455.98 357398.62 361193 316540.62 494755 382151.78 554704.88 601630.19 359896.03 1085841.25 1550435.62 958222.75 720690.25 634381.81 529118.56 493688.38 496798.03 319556.5 358248.91 739566.5 381614.84 300940.72 1113863.88 674511.06 519756.25 324789.59 696170.19 436232.5 354689.34 NN-dimethylarginine 446147.34 391953.41 379991.03 296501.84 406930.09 586572.5 469420.03 517121.78 571165.06 656210.69 428649.09 383485.5 442106.5 569706.94 673100.69 541045.56 653608.94 454375.97 543739.56 413197.25 470854.62 484338.03 515356.03 544795.81 371080.62 564002.44 575582 865771.94 508093.97 459929 536733.62 505790.53 492176.34 597662.31 509709.66 467727 629432.19 380053 163132.08 546014.94 438545.03 445661.91 254089.69 633124.69 413141.28 301083.62 N-N-N-Trimethyl-Histidine 725567.56 863833.75 819721.31 691516.06 601893.81 2194615 647742.75 491685.5 425516.47 694295.06 1112988.88 813723.81 608226.25 586348.25 433084.5 186865.75 160578.48 311685.69 206979.05 270140.34 493966.91 451390.5 297440.06 474659.28 482850.66 362094.59 583228.75 248698.44 166315.84 365626.59 207362.5 321370.34 239871.19 186887.52 430631.75 482793.75 937393.94 177115.89 358932.16 296783.16 206331.45 435754.28 297405.38 90218.94 155212.44 117342.46 N-Palmitoyl tyrosine 42454.37 23925.58 15676.68 9076.42 25262.73 25427.69 13542.38 44794.55 38744.19 47727.85 39517.25 21999.73 31572.94 46395.55 88574.91 48242.89 9804.17 12562.95 17374.16 8260.27 15358.93 14389.78 3469.91 13078.44 10994.25 14153.08 32265.12 35645.38 25283.79 10886.82 10950.76 6271.1 3812.21 25790.32 9445.55 11072.49 62729.74 16191.5 324.43 14776.29 3672.48 12514.29 4558.52 20786.52 12813.8 13801.46 N-Propionylglycine 652176.31 542380 532143.31 539409.81 524475.12 655153 778755.56 945908.69 861089.19 1289424.88 904766 782508.31 774418.19 856658.5 742368 720920 778164.94 656173.75 729704.06 484452.62 683052.75 691558.5 530926.94 1057308.12 714068 808238.31 839948.69 967380.94 792645.81 510812.47 747547.25 733694.31 648636.12 682640.25 472405.16 613387.06 650845.69 368541.62 230583.8 440753.75 633031.94 578899.56 358464.88 403279.16 490881.22 215968.08 O-(hydroxytetradecadienoyl)-L-carnitine 92297.51 91555.48 96248.1 53243.46 72372.09 78283.66 106424.59 73819.38 99872.13 94265.7 21567.13 71451.11 75927.19 125830.12 111524.52 73323.1 110760.54 31931.13 81532.25 100301.79 74286.48 111725.7 98984.57 56510.2 89192.63 97990.23 63133.34 58360.03 174181.11 101224.03 71766.01 31540.78 50080.19 46595.31 73496.23 83935.15 72046.2 85231.53 34547.8 122480.16 124842.91 97962.03 110882.99 116328.77 68517.62 131565.73 O-adipoyl-L-carnitine 67361.38 60440.28 58048.86 32560.09 59209.52 102966.84 84998.46 76041.72 100401.1 95378.59 59925.93 90967.4 82898.05 78320.66 98873.48 103191.02 91035.28 91371.47 98298.59 86874.6 83845.99 98288.75 93934.69 166135.61 88175.44 85647.13 264183.09 160707.12 108539.34 87928.24 117785.37 103319.13 74541.24 77913.71 111694.24 91207.06 91068.79 80012.04 53353.34 68341.71 156331.3 98480.49 90510.97 118006.91 62756.81 45959.35 O-Benzyl-L-serine isomer 40738.86 25345.47 27386.72 25166.19 15950.13 42288.19 25667.38 30288.73 28084.04 38063.52 27397.32 29015.12 28459.29 41017.51 31165.79 19715.41 12299.72 8486.44 9270.03 9973.84 30080.18 12497.33 9925.32 10608.67 17136.38 27054.74 22557.84 44544.23 12242.25 11341.3 13316.97 13389.75 12177.96 10768.03 12673.54 11918.73 15700.59 10020.37 6094.12 9847.18 13837.48 17282.14 7952.13 10424.08 9939.96 6719.86 Oleoyl Ethanolamide 161266.11 148888.44 174187.55 127336.69 103911.23 108310.02 155768.64 141390.45 121498.87 144546.27 112385.96 142862.42 145299.48 125141.59 133600.48 165655.02 144212.25 161085.55 124643.4 190194.58 124107.85 223099.8 216197.77 227135.56 238520.61 125351.77 232871.02 218101.12 261596.86 195705.05 155536.56 164925.12 161195.62 201234.95 300968.22 291717.25 290556.66 110697.13 188821.08 136638.05 230361.98 161249.95 107740.53 147741 208223.33 198601.36 Oleoylcarnitine isomer 2 506975.22 622078.19 497825.78 341364.22 540473.88 617366.75 599271.06 491880.09 570178.5 684359.44 174142.67 362019.22 595090.5 552018.31 689443.69 893726.5 813507 837423.81 953217.56 1329774.88 891513.19 1385826 1192588.88 927426.44 861209.81 1170859.38 1176838 898328.25 1626944.12 1293831.62 738585.44 475294.16 399164.72 821551.31 630987.06 794184.69 645102.06 484898.53 418047.34 829904.75 1156126 691883.06 926960.81 1677677.12 771475.19 854273.06 Oleoylcarnitine isomer 3 147033.95 230133.69 168082.67 88048.38 124110.04 210954.73 192970.05 185276.83 176513.67 268411.84 91217.1 136032.98 167488 215235.92 266797.72 251732 259179.38 221585.8 490661.66 559087.81 193074.83 526818.25 432902.25 197172.45 284144.81 279781.78 415454.53 304958.47 636657.44 533763.44 257085.33 156804.8 130661.46 203997.62 241364.45 269321.22 628385.81 165278.08 158227.55 215566.98 385657.22 200007.17 307761.41 523783.72 278345.03 240068.58 ornithine 316017.34 260461.75 404507.5 379843.34 233443.33 492995.09 448658.16 721894.94 594957.06 708409.19 739982.75 595345.31 463265.66 527099 653433.62 499745.16 338175.16 211980.19 278047.78 256368.75 251256.27 283573.97 395590.09 335972.12 256768.31 288907.53 271991.59 408998.28 372697.66 320996.25 474098.09 369211.12 523516.59 324017.41 264910.38 255792.61 478384.78 284581.72 141770.92 216055.23 214191.52 237449.95 115750.46 238700.08 224994.2 173616.97 O-succinylcarnitine 85628.54 71666.88 61802.91 47889.36 52889.17 264977.91 77149.06 79880.98 77008.66 98016.77 77932.06 86009.06 71914.27 88673.03 100964.22 64893.36 61386.08 56172.16 54471.93 48471.75 101302.27 117971.06 60060.4 127316.76 73747.3 80435.47 187545.44 108188.13 84545.55 103537.9 79944.37 82270.7 67990.09 64773.63 65825.95 140523.5 83429.6 50848.64 23017.43 51770.69 76286.04 72720.85 41609.18 107767.74 79494.69 57610.38 Oxiracetam isomer 3248320 2546691.75 3553182 2759480.75 2113982.75 4103941.25 4953804.5 5648720 3875798.25 6566306 5492954 5061754.5 3398265.25 4979476.5 5115493.5 3729602.75 3839024 2323346.5 3692436 2750293.75 3692588.75 3528151.25 3769907.25 4041965.25 3134294.25 3340390.75 4306568.5 3995936.25 4274149 3437108.25 4504592.5 3770564.75 4501406.5 3038517.25 3112257 3339548.25 5289701.5 2690266.25 1444470.62 1931581.38 2931440.75 3207489 1613421.62 2845769.75 3001093 1815169.38 palmitoleoylcarnitine C16:1 isomer 2 119102.51 130452.48 101899.56 74739.03 107727.72 114137.8 155184.33 112900.88 114451.45 143167.25 33314.97 61179.77 106095.96 129265.3 122186.25 281595.53 213312.2 217452.45 295342.75 400258.75 213116.05 431592.62 303477.91 200022.48 242632.58 338690.12 314958.75 217560.95 603758.75 427769.78 174797.69 84227.97 68459.72 168232.36 142970.69 317623.25 177076.98 167816.88 96778.22 175751.11 401157 212461.55 258271.33 461829.72 191571.38 237559.25 Palmitoyl carnitine C16 446505.09 468720.72 489104.53 341786.97 454583.34 854657.44 547243.69 573687.88 663788.62 770493.31 266365.25 424258.47 618639.5 586300.25 761244.56 777952 643504.94 783826.25 766210.25 930062.44 767157.69 1033484.81 949647 914823.19 625457.31 829326.31 951091.94 1116788.38 1051965.12 920731.81 784657.94 681017.44 513556.09 783202 569871.81 624968.25 548582.06 350468.59 311132.34 633770 885927 557874.25 595357.44 1232465 603027.75 509131.72 PC (30:0) 50532.29 58348.04 67227.95 62429.98 34589.46 124775.38 54342.3 60838.64 69502.96 106089.34 51896.44 45214.39 56189.08 64968.77 47323.78 82465.7 59333.71 62955.14 55996.7 60738.2 77060.75 72360.63 74315.59 67415.87 54178.58 61125.46 39883.84 42415.71 100220.87 59704.45 62917.71 79430.32 78332.82 58102.79 35225.44 63651.74 70403.81 34876.13 40740.09 41210.38 52063.46 59643.41 39226.06 56527.98 63038.57 37853.87 PC(14:0/18:2) 1370351.88 1796106.38 1242735.62 1382582.38 1503204.62 1306563.88 2150577 1770909 2008811.5 1969619.62 1440488.12 1532353 1880276.88 1844867.38 1537938.62 2792558.75 2654171.5 1896597.88 2108969.5 1530062.5 1401745.5 2165818.25 3189441.75 1983660.62 1947915.62 2369835 1462940.5 3207322.75 2843094 2144085.25 2156756.25 2888980.75 2141518.25 2699548 1237711.88 1757169.5 1943642.5 1287619.62 945648.06 2001816.62 2202462.5 1796014 983065.31 2382951.75 2257583.25 1752107 PC(15:0/22:5) 334188.88 319602.5 377360.53 304795.94 285610.91 329165.78 348102.62 337552.38 401789.25 444818.97 441934.25 521495.03 421718.41 313868.09 381664.88 222671.5 247937.48 237821.69 280161.28 251657.23 239293.17 382582.59 375020.91 232537.17 284361.66 277642.78 243571.62 257897.38 432414.75 284382.47 259125.23 319319.09 309057.28 318335.47 140273.23 269135.69 245702.45 201067.36 136791.05 253229.75 286909.16 291411.91 125887.3 298898.38 334469.44 297873.44 PC(16:0/14:0) 901756.25 905313.69 873243.25 821922.31 951644.69 1768101.12 1124540.38 1419097 1375165 1329583.62 826806.31 800757.5 1133070.25 1070315.5 984929.31 2195967.5 1537859.88 1484139.88 1529075.5 1398610.5 1288292.12 1847254.38 1956418.5 1459130.38 1471480 1654136.38 1337298.38 2279353.75 2002635.38 1593652.62 1488417 1787369.62 1815248.88 1917514.38 1311119.12 1544377.88 1235371 757061.06 591658.5 1482063 1411693.5 1156709.62 724801.75 1884634.88 1648195 1120783 PC(16:0/15:0) 368887.91 488987 409027.22 354254.91 391284.5 592559.5 442703.91 553354.81 538480.19 753022.75 391468.91 529282.5 545573.88 488013.28 495532.16 546674.81 477264.84 363160.75 445761 405521.88 351262.22 595355.19 407414.34 395077.53 308579.75 409797.38 352629.22 531202 494754.59 383196 374686.78 437231.16 400163.97 396706.59 374601.78 354771.91 319120.81 209198.08 181841.14 389851.5 451715 373839.84 217750.05 470997.09 452405.22 389525.34 PC(16:0/16:0) 12475809 13159659 12376337 10386586 13906043 24679334 11269763 16986938 16472475 16336037 10027587 11695053 13995557 13808229 14223032 20274326 16142035 18466750 20569184 20403854 18044150 23640742 19961042 19816786 19339648 19638786 22442994 25918608 23640202 21367554 18328654 22022330 18499466 21318740 13880903 19724536 17555552 10603981 9816561 19146046 17290432 15599627 11307891 21626352 21496478 13656552 PC(16:0/16:1) 3111349.75 4426866.5 3461873.75 3295995.75 3812693.75 5158684 4562209 4224314 5247844.5 4800711.5 3085608.25 3294915 3953849.25 4610822 4639116 7826004.5 9273779 9419488 10639984 7775043.5 6016596 9122866 11172152 8852068 8312568.5 10553647 7987708 10843765 10331847 8842478 8111548.5 11733993 13063348 11259208 5682739.5 8042402 7663756 5860302.5 4142206.25 6275353.5 8567471 6991972 4469847.5 8338962.5 9367837 5671586 PC(16:0/18:2) 307849408 304632032 299556864 293300320 358758656 196956464 310182496 397676192 367213728 418169184 245683344 266791104 325308384 334044512 335822208 419217152 356132320 268952480 272757088 276314816 243541136 283622528 329111424 254836032 282660032 328998528 244614064 476974560 320398880 288274592 318794592 301508352 236192368 369741984 229159424 234167600 302678688 232006528 191859344 291746976 268937344 288279712 183220720 336053696 280764320 242271760 PC(16:0/19:1) 562339.5 698918.31 510579.88 578045.69 496205.16 621666.94 569899.56 490945.25 770153.75 837919.94 710951 722177.31 565504.25 667800.06 785675.81 779125.31 939081.75 514378.91 810327.25 651705 703173.69 959823.5 1069217.5 644001.75 593763.12 640880.44 603739.06 694104.25 832070.5 628941.75 710015.19 956612.5 738947.69 678544.94 696270.31 581724 464299.62 439924.88 315378.28 616287.44 922024.94 700414.69 424812.38 700736.5 660211.69 700128.31 PC(16:0/20:3) 19651302 25090730 18935178 17516984 16691907 21152772 28610982 31828082 30714486 39554432 23158698 26344848 25511662 30550018 28107368 32345064 28636050 19351872 29069114 17809110 15615685 22502350 31286362 14516488 15830568 15274163 14520548 23081946 25771390 17309570 23715062 23520534 23762008 24987024 17293466 14846595 18095958 8324806 7296249.5 15546531 24017554 14719435 8391429 18004952 18709054 10809365 PC(16:0/20:4) 55234272 62338116 58149740 62166256 71657248 72105688 68026504 75404440 81241624 80146424 53301212 53423684 68518456 64993884 76449272 100773864 96909960 111267128 115329048 115084184 105563232 120545576 121312232 116150624 123555624 118494848 107597304 134646224 139368128 121480576 121510552 113678424 113424736 132155608 78370344 97781576 121703712 85828456 73868120 100238568 86005280 102682464 73400288 121143296 124024384 84794136 PC(16:0/22:6) 29379466 40015020 34652148 29604094 45924100 52090492 39390796 53892436 56933604 61925292 23827366 34965700 45047740 47271076 54563632 72619168 40131904 32430542 47529788 46777924 26660990 42447440 41159796 25410896 42444128 30295222 34675668 54373312 49242196 43804016 42164284 33363296 33920400 46022124 35750972 30053232 52560980 25129250 18664930 36688844 31047856 26585896 19069934 52561740 40338372 25271522 PC(16:1/18:2) 2604122.75 4268164.5 3042172.75 2731836 3604183.75 4483498.5 5336781.5 4730636.5 5030912 6099336.5 3723347 4326894 4497747 4972750.5 4223167.5 6666360 6199140.5 5345425.5 8087870.5 5363902 3795852 5543206.5 7483305.5 4701553 4073817.25 5274506.5 5052491.5 6499470 6762701.5 5772935.5 6070325.5 6102118 5783361.5 7067156 3655775 4317660.5 6583046.5 3219941.25 1815484.38 3713247.75 4738299 3383784 2072772.38 6732186 4817667 2735849 PC(16:1/20:5) 91497.71 137459.95 143588.09 104658.06 162360.12 145025.64 238847.38 182523.17 198499.48 255585.44 180201.44 141880.23 251332.77 276594 187948.75 188986.5 149081.95 118477.84 219425.2 124022.94 132470.22 200489.75 239605.14 109605.63 178582.69 113918.81 96060.91 190640.55 217851.64 190827.3 148707.39 194201.67 182484.75 191746.67 71008.9 158948.06 235939.58 125356.31 59305.06 146840.58 116955.45 128366.66 70810.25 195036.05 147489.64 130929.97 PC(17:0/18:2) 5715211.5 5624133.5 5644608 5185160 5427629.5 5367601.5 5752120 6538753.5 6420203.5 8394352 5980643.5 6359310.5 5820559.5 5109812 5432530.5 4868901.5 4350565.5 2313523.25 2634378.25 2637171.25 2735589.5 3877808.75 4568381.5 2712793.25 2578547 3180254.75 2382303.25 4074596.25 4031337.25 2924845.25 3138498 3712026.25 2878058.75 3388396.25 2955040.75 2706608.75 2828691 2109301.25 1683102 3143961.25 3669184.75 3587293.25 1739786.5 3525327 3172625.25 3246073 PC(17:0/22:6) 905964.94 1027818 837184.31 893112.69 1234055.38 1042774.75 822620.69 1002092.31 1192384.62 1487686.5 877936.5 1095000.38 904229 912702.75 1357927.62 724029.75 577645.19 425777.09 413862.38 435865.12 465328.41 405587.41 642285.44 443399.34 507440.25 512180.88 376775.5 681832.06 638380.31 588679.19 434534.5 535161.31 429050.34 518155.66 447703.41 346051.44 463655.41 313943.16 341042.66 616370.19 604836.94 526018 318780.53 697954 521060.5 704151.5 PC(17:1/16:0) 870668.69 1290935.5 862337.44 874298.69 920466.19 856883.94 1095210.5 823504.81 1211685.12 1456971.38 1019205.94 1006148.81 910097.44 901614.69 1351085.5 979241 1522688.12 1057871.38 1199027.88 1064120 817439.56 1476336.62 1585017.62 1027937.06 998523.06 1058215.12 799287.75 1289795.12 1519041.38 965353.19 978968.06 1361160.5 1171366.12 1345950.62 1037469.31 1035268.06 887480.31 725137.69 611345.94 965774.5 1531841 1116223.38 606323.81 988039.31 1182033.5 1088721.5 PC(18:0/18:2) 126691040 105045384 114074680 113690328 76062080 113680296 135037136 97589112 96615808 91486488 111865664 105417536 117605848 121777856 72683136 97776360 126066624 96413816 97360448 104912840 110198680 99702648 127814728 99450296 101541952 113588544 91554624 186311728 72472568 76333640 119927352 112657608 115783648 139288944 103328352 88460512 92098872 75516824 63620880 97001448 56318636 58032908 58515452 106838240 92321056 68295136 PC(18:0/20:2) 632135.06 540519.44 573622.62 527622.94 462559.03 688956.62 696230.19 808167.69 770035.5 922777.56 797511.94 695882.25 541388.31 815804.56 704514.5 1039148.81 978451.25 587907.31 649031.44 537869.69 771786.69 664776.62 733349.31 611678.56 507660.53 698372.44 394805.59 861211.31 742149.94 623552.25 736502.5 777010.69 659457.25 673549.56 873968.56 493340.47 428318.84 311948.06 386282.38 614908.31 1001757.31 753660.69 366512.16 525838.25 605369.56 470512 PC(18:1/20:4) 20130.71 14192.79 16094.23 14408.07 20469.42 36003.34 29882.69 28373.73 33393.5 29696.35 12410.85 17770.25 23689.43 22770.62 24798.27 49369.39 41410.08 41215.43 51890.88 53601.01 55245.83 44594.88 67879.13 46033.86 38975.59 43748.89 39325.01 61446.97 63665.11 46753.01 48944.88 62810.74 53387.97 68302.84 44364.68 33855.19 28586.29 3601.83 5295.59 34889.88 45780.84 30339.76 14884.52 38303.96 32721.15 13931.62 PC(18:1/22:6) 5681006.5 8800171 5924766.5 6222415.5 7837000.5 6016017.5 6982576 8664349 8215595.5 9700509 5593324 6903492 6140004 6618263.5 9148463 7788308.5 5811550.5 5707932 5895782.5 5355343.5 5044401 4744365 6839064.5 5895201.5 5293524 5893646.5 4938553.5 6964902.5 7821902 9400092 5430871.5 5723505.5 8060582.5 5328726.5 4331776.5 4837264.5 5420784 4688234 4215798 5163076.5 6527516 6985216 3143037 5560044 7048871.5 5029485 PC(18:2/15:0) 2115067.5 2408024.25 2203687.25 1840272.62 2110525.25 1868756.62 2163531 2260798 2610334.25 3378631.75 1953396.62 2620698.5 2420085 2372816.25 2441086.5 1817464.12 1902677.88 924062.19 911382.5 899683.5 889657.19 1416015.88 1611218.62 895989.56 977587.5 1260380.62 782952.31 1788411.62 1409734.38 966385.25 1093152.62 1397242.38 919134 1494438.38 1063317.75 736766.25 998861 767257.44 566931 1147961.12 1465910 1334097.38 681694.56 1574486.62 1222286 1352296.62 PC(18:2/16:0) 307849408 304632032 299556864 293301664 358763232 196963184 310185568 397685472 367213728 418181216 245684352 266792512 325308384 334055040 335831072 419233056 356139264 268960800 272758528 276341856 243555664 283623968 329114080 254846576 282663296 329012224 244620480 476999936 320416000 288287072 318809216 301515136 236199856 369766304 229163344 234172848 302685280 232008784 191859344 291748160 268953696 288280960 183220720 336057888 280771072 242271760 PC(18:2/17:1) 814282.44 1185522.12 926411.75 958326.25 1018244.94 622367.75 1147131.75 1127229 1311260.12 1429792 1082955.38 1107440.88 1251254.38 1157326.88 1162774.62 843080.44 780365.25 385246.16 327422.53 434993.66 489765.34 596236.44 828363.31 496787 478873.72 608362.81 417635.72 644117.06 756926.44 549797 459484.62 631425.94 479187.66 629350.81 492528.12 434066.16 421996.41 318388.5 267810.88 519237.84 709472.75 615939.31 318540.97 492448.62 625749.19 687481.38 PC(18:2/19:0) 1685302.12 1306944 1232739 1208977 1209100.12 1374053.88 1668572.5 1767647.12 1474345.5 1953548.12 1593648 1290332.62 1508349.62 1670460.38 1154972.5 2173992.25 1287035 792089.69 976362.31 1061897.5 1406112.38 1636297 1236287.88 935101.94 1012216.81 1219181.88 988847.81 1231017.25 1177041 1027134.31 1188022.12 1243123.38 1055722.5 1078122.5 1008258.69 846694 811211.75 512570.16 708620.81 819786 1212658.12 1071338.38 609287.19 1050578.5 1050175.12 754039.06 PC(18:2/22:6) 1063084.5 1374691.62 1341330.38 1268105.62 1570679 1028796.69 1355600.38 1478328 1765501.12 1757952.5 1059129.75 1440769.38 1203679 1242004.12 1608008.5 1135223.5 1161259.5 1319155 1426527.5 1291908.38 1096785.75 1143426.88 1651526.62 1620910.88 1480220.38 1306501.88 1168068.88 1408046.5 2084027 2343415.75 1450968.5 1592814.38 2330094.75 1799642.5 737287.19 1200117 1218213.62 992245.94 770677.25 894189.25 1157177.88 1373448.62 733119.94 1101569.12 1488841.62 927575.69 PC(18:3/16:1) 257810.12 324113.16 250820.2 248180.8 287897 165476.52 394442.62 265151.97 418918.91 357145.97 283043.72 286305.97 364380.62 316075.66 259970.89 342712.28 459794.5 491190.53 521670.97 361702 419100.34 462975.41 577086.44 566418.75 470945.5 595271.44 455249.34 510092.09 579836.62 566091.31 459682.78 579404.31 574261.25 615148.12 293278.09 500946.03 392812.84 337418.91 243277.55 430769.16 459594.12 344483.88 232953.61 486323.41 537673.19 400808.34 PC(20:0/22:6) 85862.26 86115.04 122718.56 131691.64 95758.44 162780.08 131327.36 173807.75 140326.48 171972.8 113011.85 142823.11 122189.12 140075.12 146956.05 103056.77 125753.81 103995.29 108189.1 129468.38 98592.77 123950.16 113594.75 107951.16 135642.02 122594.12 67984.37 163175.75 137485.34 78250.47 89990.26 122535.3 113105.25 154313.05 86146.54 84303.24 53523.59 53843.14 57661.09 92459.35 124108.81 98781.34 59685.08 78810.87 80352.81 92779.73 PC(20:1/22:6) 158277.97 251794.42 204913.12 182940.67 162594.89 219411.38 240925.5 239417.17 258380.38 248245.38 164372.23 273068.56 189951.31 242202.81 252808.39 281231.62 218840.44 178094.25 246532.39 185564.11 187660.56 163039.39 165979.08 184782.5 138331.06 137649.75 138209.45 255395.05 185931.83 169241.83 157933.66 176961.08 163007.08 223640.42 193145.44 101775.97 96631.96 81371.09 91262.53 201422.52 251115.17 208071.25 102394.9 151508.25 226113.05 143100.2 PC(20:4/16:0) 64187.25 51249.7 49476.29 53452.03 74821.3 102106.56 79408.87 90147.23 103779.25 102270.66 40589.39 61693.13 67363.41 77121.54 86741.91 146803.8 139608.81 141063.97 155423.47 177740.27 169274.39 147515.91 172976.77 151947.52 178542.94 155447.02 138291.27 220795.95 201906.19 155717.5 174295.39 170301.34 137488.27 193903.25 107104.37 127282.6 114587.65 15229.45 24466.82 120092.94 120537.09 95973.12 54784.79 154256.73 145275.75 56539.7 PC(20:4/18:0) 16371613 16679828 18807342 16030565 18508720 31340738 24085682 28348328 30126842 29529344 16109647 21632272 21111814 23604216 29375914 49976964 42448048 48880556 71615200 60364668 38102756 48382176 56343008 36952864 47384156 35556412 42836132 53378940 51775212 47320052 69259000 42018048 65598864 62689868 33263704 37038760 51087916 21973842 18653094 37399152 25164624 20722378 17584154 48021280 35691116 22327010 PC(20:4/20:0) 204614.75 287541.84 268537.91 335867.25 198587.11 388241 303494.41 418674.41 301092.03 420051.09 240433.23 324470.47 250194.36 362330.16 310128.84 787930.19 686002.81 568093.12 593534.56 536749.5 562959.06 503748.16 629760.62 473072.59 470307.03 478083.25 462512.03 1083105.88 812356.56 642386.56 653801.38 515929 540122.44 520093.84 675875.06 500230.84 460780.62 418941.62 300795.88 450804.97 501334.91 511306.47 370140.41 642360.81 627177.75 417463.91 PC(20:4/22:6) 144565.62 173144.94 214340.3 198579.64 344325.84 202973.55 205885.86 243254.2 364170.12 246694.7 164738.27 258294.89 212156.45 173170.75 298082.28 240967.67 242019.98 267261.91 353477.97 362525.03 234317.33 312173.81 421015.25 377348.34 530763.69 263398.12 295301.62 517858.53 431173.09 782601.94 331647.88 440761.28 604115.75 346704.47 159207.75 281164.28 251195.75 246879 200041.11 233999.7 226428.67 329948.47 194189.67 264436.06 393503.28 277224.97 PC(20:5/16:0) 6506100 6882682.5 7781728 8027670 6968172 8099630 9982463 9609683 8281809.5 9300088 8671340 8293410.5 9604461 8327283.5 8937467 2440794.25 2351182.5 2774571.25 3063159.75 2131875.25 2156738.75 2364224.25 3148052.75 2977196.75 2515613.25 2940022 2202727.75 2362707 3039791 2927082.75 2379748.25 3252569.25 3060984 2658863.75 1710279.62 2514021.75 2408800.75 2146381 1545748.12 1934439.62 2417553.25 2491110.25 1767960.38 2608342 2706072.25 1894792.38 PC(21:3/16:0) 652627.81 747838.44 554492.56 563155 556565.25 640928.56 861500.06 700413.94 794605.94 921068 834827.25 655603.5 659025.38 847368.44 727754 475747.97 493185.09 311569.38 403302.28 312271.5 332333.47 468406.03 554971.56 334835.22 252220.27 383352.28 267879.88 414785.41 466234.09 298564.84 354671.41 551213.81 324428.44 416465.62 435186 294811.97 234018.5 199883.19 201221.33 312825.25 680148.38 525035.12 211706.69 321017.09 337674.16 297249.62 PC(22:6/16:1) 639132 1215327.12 968117.06 847333 1173369 808778.94 1336342.88 1453238.62 1575829.38 1797702.38 945724.31 1246756.12 1359064.38 1278806 1308924.5 1620867.88 967830.19 968792.56 1602256.62 1209559.12 815555.06 1096067.88 1398460.62 883108.25 1103191 799877.19 886861.69 978144.25 1315108.62 1350533.12 1013762.94 1156264.62 1263811.38 1243577.38 830391.81 775853.44 1134220.75 886226.19 556020.25 820819.31 1009822.56 848060.75 614445.69 1355107.38 1243745.12 762824.25 PC(22:6/18:0) 8353854.5 7791078 9350416 7430040 10093979 21208602 10358507 12355045 13962581 14466845 6329348 8477536 9725354 11629319 16368072 19745136 10996696 9407699 13533672 12814955 7394073.5 9663701 11178777 5966280 9393258 7229482.5 8159936 17748248 10580184 11054988 12356844 7348772 11312856 12860359 9573969 6890976.5 10803244 5008559 4107622.25 9531176 6296912.5 4676348.5 3641643.75 12607472 7926654 5695217.5 PC(22:6/19:0) 128559.91 139485.78 130452.88 148738.55 156134.11 215172.3 141752.48 175309.25 165451.11 243766.48 121668.88 158217.27 156436.8 131429.42 174406 180939.64 102272.44 59102.28 78695.66 98163.66 88305.66 84984.59 103428.47 51449.64 48277.74 106492.79 88812.31 118860.73 100781.71 67465.62 79221.87 70491.41 62042.69 70595.22 101623.73 60785.58 77591.62 50099.43 53062.26 94976.84 86093.5 65056.28 54393.6 83823.66 80137.15 96743.75 PC(22:6/20:2) 1067053.12 2060308.88 878617.69 1188021.12 624126.31 470090.84 468727.75 263170.19 427932.5 1195791.12 905361.81 4494540 329962 246041.45 539157.62 795224 1391171.62 739187.69 702060.19 212074.52 138458.77 164304.19 354209.97 379767.09 211317.5 190565.8 376252.5 239295.45 244752.11 268373.53 310284.72 146404.92 142317.25 237125.5 762379.81 109885.91 157795.12 129191.34 338686.47 297440.53 161295.97 180975.56 170341.03 177915.12 116485.27 173426.69 PC(22:6/20:3) 86786.23 100792.65 131715.47 98362.38 123922.51 106807.31 78199.48 93211.12 109001.4 127308.6 78328.84 108225.74 106180.8 110149.31 129509.55 130666.65 163534.38 165074.58 239160.33 245679.81 175963.48 221756.45 278332.41 238211.55 185899.27 158093.98 117793.75 221013.42 334915 226354.06 222020.83 226226.06 265196.72 244179.39 83065.34 141758.48 102270.74 165115.06 77466.95 117863.69 165175.83 154813.2 136484.05 133793.59 206447.25 126660 PC(28:0) 32225.72 64252.08 59829.93 78134.81 72264.15 58752.97 54693.53 66955.1 66812.96 70446.02 32961.01 55548.99 66513.05 54360.07 51216.31 66308.25 97849.15 35998.77 50428.53 80750.14 76919.5 69672.52 79744.1 50312.95 38848.6 35964.37 46385.46 64435.88 62526.86 66555.03 90073.35 84245.72 87492.88 89153.15 54845.54 60604.55 25934.3 76850.82 73099.05 75733.3 62859.27 43254.96 46492.91 64209.83 88113.15 64865.39 PC(30:1) 61907.36 86268.02 24591.87 37332.72 42434.07 68285.96 114439.84 94644.51 69351.75 105276.93 65997.59 55921 94192.87 91544.09 67477.69 225993.45 181302.8 177272.25 202666.88 119177.88 105135.09 166757.62 225338.75 164007.64 152630.25 188367.89 113521.12 239632.2 225917.2 199020.69 165699.3 312014.41 364230.84 201616.75 62825.73 130472.72 116399.96 93081.01 73802.28 96131.38 153435.56 132027.36 67141.74 156151.33 168539.03 106896.15 PC(36:5) 21202.57 19046.43 20026.69 20232.05 21447.7 30076.15 26476.36 38777.38 28136.83 28171.79 16995.31 17301.79 25736.68 32950.27 29210.93 39982.86 28128.87 18359.12 20524.44 25370.21 26766.96 25472.69 29971.04 24003.56 20160.45 25773.58 19281.78 42965.41 25497.8 23240.01 27245.12 25634.73 16621.5 40670.17 23377.11 17534.02 16621.35 3539.87 5276.34 21012.44 20789.1 17011.01 12202.75 25317.1 23031.76 11918.14 PC(39:4) 323289.72 335581.09 281492 277540.62 338355.72 352626.88 313769.22 393262.41 367288.5 454634.62 333973.59 435501.97 348259.66 309921.38 366991.5 540998.25 536338.31 385153.5 410423.84 570307.94 447599.16 573193 482255.12 418163.91 328744.5 498876.12 436867.72 401138.22 602338.94 522645.03 521617.72 553220.94 543522.56 628081.94 393475.5 394954.09 420092.75 186137.06 330289.12 354205.78 486632.25 490324.5 236820.55 424278.53 495943.41 374779.41 PC(P-34:2) 304418.78 208559.64 309797.81 328709.69 289211.62 361529.09 356049.03 355254.72 271001.47 384977.12 361762.5 242149.81 316528.84 315030.31 260530.2 270904.94 247930.67 89064.97 161842.64 246923.8 181549.05 227596.67 272382.16 159987.3 156240.3 209210.7 147646.7 104853.79 167275.86 181196 185187.94 188773.12 221744.06 101470.77 180182.17 160983.86 141459.11 68396.91 125995.73 75835.48 200544.33 217272.83 145424.02 162660.83 170234.5 87220.41 PC(P-36:2) 286859.69 229315.58 275731 333944.91 227588.67 421201.84 317000.59 347393.66 365731.09 392091.59 295048.66 184928.12 313876.5 368961.34 343002.84 193434 178262.92 169218.39 166894.88 161807.36 176926.62 211850.62 225108.17 198982.94 194350.62 201417.58 161243.92 150644.25 249890.08 199699.23 257378.83 214536.17 176454.08 213910.44 199418.83 160302.7 189870.19 89037.19 102485.84 143729.64 170108.94 197572.12 130854.66 188656.56 162209.06 130244.03 PC(P-36:3) 1257017.62 1093726.12 1308629.62 1333967 1181496.12 1964440.62 1178893.88 1667261.12 1503590.38 1542790.38 1085830.62 1094809.38 1038825.19 1450287.88 1556423 2007254.88 1644200.62 1329288.62 1580655 1831231.5 1550411 1930620.38 1516496.62 1929473.5 2203632.75 1916131.88 1729587.38 1566465.5 2674660.5 2020123.88 2137891.75 1947429.38 1860886.38 1919342 1354632 1521955.62 1808837.12 1066609 1126245 1555286.12 1735341.88 1686861.88 1117406.5 1512798.12 1597069.12 1154816.25 PC(P-38:3) 351320.16 294676.44 427732.34 385345.66 354363 543088.56 351378.34 456059.66 432018.88 455564.88 370407.34 461844.84 266230.47 397905.75 421952.03 539593.31 528998.06 558947.19 647290.5 669980.5 571162.69 655512.81 590197.94 644418.75 807238.81 607893.88 607628.81 622696.44 878091.44 756376.56 709225.06 499380.91 617534.06 775553.69 478905.72 563490.44 624157.44 359953.72 437385.41 456287.09 634567.56 669524.94 335618.62 458066.59 696762.75 327313.84 PC(P-38:4) 471927.41 550512.88 680181.69 563368.69 521360.09 833292.44 712869.94 1012106.56 898677.69 990116.69 557927.12 746453.25 597436.31 791394 882968.69 1598769.62 1162708.62 923012.44 1518251.88 1364654.38 730068.31 1589437.62 1347111.12 924900.69 1347700.62 840852.94 1173681.62 924980.31 2132173.25 1133940.38 1707173.5 1210940.88 1314957.62 1306697.25 954691.31 910574.25 1333554.38 605928.94 457318.88 1058647.12 891744.25 734346.75 527290.56 970630.69 1045881.44 538226.69 PC(P-38:6) 369312.41 277977.34 367550.22 465600.09 526131.81 384812.97 419532.25 540026.81 498836.12 568309.56 295951.03 487908.28 443854.84 473277.38 309853.66 347034.38 290233.47 210137.38 257842.64 411230.66 272537.72 341893.38 249554.8 389036.34 317655.31 271526 300266.53 349462.75 319823.25 394991.5 347462.66 305862.25 383869.53 312774.41 315826 183494.86 234670.2 199731.62 277470.94 252782.02 291388.66 334980.16 227532.95 332706.66 275393.88 230916.81 PC(P-40:6) 409496.66 428678.66 465176 412750.34 554184.31 630599.56 478317.16 651956 572695.94 700488.94 361504.59 534477.56 508583.25 516470.78 555228.25 512225.59 349318 399432.66 342109.03 467182.88 341396.47 337140.88 448618.78 499579.12 457567.5 307865.59 429986.12 457644.34 671880.75 677520.19 482768.91 435013.66 319253.28 380888.38 380293.03 361485.12 325690.03 281279.53 348804.59 432740.34 362477.25 475699.91 284850.72 418624.66 364484.91 307776.47 PE(16:0/20:4) 286270.88 303665.47 368836 438370.91 403254.22 726378.69 311924.28 354917.25 326714.94 513740.59 370131.62 501562.41 270646.84 309168.66 518606.78 765373.19 450908 359552.84 585210.25 287295.53 268450.78 483473.16 408955.62 332342.12 276263.06 549762.44 432168 670284.12 404333.72 409025.25 310521 539777.44 461164.84 660825.94 374070.25 468863.66 503717.03 369780 341533.16 645452.25 528418.12 443706.84 298260 435775.75 579307.44 456020.16 PE(16:0/20:5) 26057.49 35743.48 37578.08 51199.75 24386.26 93201.35 67322.65 74959.12 42094.11 63192.81 60136.11 57915.25 42911.1 30165.71 58032.22 37978.14 19380.47 36513.95 18834.17 11238.08 3786.3 32424.15 19377.18 31241.02 10446.24 28402.68 31850.88 21632.67 15217.33 18805.65 8382.26 54425.39 35083.29 33343.3 22194.15 23297.26 6826.72 11042 2979.91 19076.85 39380.06 22996.17 11674.48 13188.48 15003.49 26673.66 PE(16:0/22:6) 528293.75 973518.31 452450.09 702824.56 661681.19 1510609.62 544537.94 580158.19 576852.31 657694.06 567560.81 860166.56 451130.09 530401.81 1084222.62 1323873.12 514550.09 684286.25 558514.31 347241 292606.41 459270.38 488954.09 387555.62 410212.38 562147.31 450120.88 1051160.5 389837.88 583162.19 345488.75 639278.44 436435.34 796152.81 575279.19 418515.22 652018.94 441777.59 473990.78 825398.19 655615.06 557306.31 447188.28 676150.88 707450.19 501015.16 PE(18:0/18:0) 251785.52 288479.06 283046.47 234666.58 298223.78 388112.47 267473.22 257689.33 306084.75 415772.03 280208.16 277180.97 329232.47 252067.33 261582.5 266758.5 267899.72 170933.08 278754.41 253315.33 253569.2 270420.66 299535.62 229585.92 220951.2 177060.5 224113.02 236068.67 321904.84 194020.69 196300.5 225478.77 202267.27 247687.3 112715.16 240080.11 225595.25 114102.88 140909.56 185941.14 314614.5 246925.42 140142.45 281406.47 268410.22 195602.61 PE(18:0/22:6) 132489.92 153313.39 184546.64 112397.88 252971.58 383073.34 258892.88 261972.94 263796.5 382250.88 175049.94 19291.01 311374.34 301686.75 330839.53 204743.67 101243.46 104631.48 140063.34 146229.38 128850.19 155079.69 211813.89 66549.27 81764.2 111594.91 99111.34 268839.59 212315.81 132385.55 167346.42 126814.34 163424.23 193574.3 141935.2 125888.41 123476.37 143224.81 85301.91 215941.42 164421.75 111146.79 79334.02 214321.75 194547.7 139163.19 PE(18:1/22:6) 120461.68 312488.16 132148.66 154409.53 175951.23 593757.69 147795.69 155188.77 138878.69 254332.39 142979.77 240104.58 134257.73 113669.54 251098.02 277924.75 103264.12 139654.3 122448.69 88538.88 74582.91 92107.81 102201.35 97222 101095.59 115594.12 117499.62 159856.95 97649.73 171613.45 74477.7 106058.78 135961.95 136053.92 105148.52 132949.14 127334.35 80585.94 85711.78 223608.7 109173.77 123680.23 96436.66 184145 157872.48 153987.91 PE(18:2/18:1) 221293.12 307264.5 215802.45 232242.69 208781.56 317716 207160.23 313049.84 168125.98 375226.5 267373.22 277331.12 206369.27 190027.8 254521.7 228994.08 155481.09 150116.67 162179.83 100485.29 128020.66 138265.03 232817.02 136152.34 88079.76 153982.48 97421.79 254739.75 139438.77 138966.02 100926.37 208751.45 163492.22 194478.02 105373.47 118265.66 160431.58 145468.83 97383.9 187839.3 184669.52 143091.92 70492.57 172796.38 145781.52 144336.14 PE(18:2/22:2) 1384098.62 1559781 1417473 1341620.75 1519828.12 1368745.62 1389310.12 1629620.5 1958243.88 2199320.75 1286448.88 1676823.12 1575418.38 1328103.88 1826071.5 1646632.5 1806387 1309601.62 1687235.62 1769798 1771717 2378207.5 2356860.75 1792240 1712326.62 1909166 1391943.88 1759079 2461809.75 1800385.88 1730229.12 1979225.5 1865446.5 1877953.38 1393610.88 1622955.12 1609380.62 1179809.12 1003673.69 1698192.62 1691497.62 1764728.88 1150022.5 1918185.12 1957061.62 1722642.88 PE(20:4/18:0) 707587.69 808417.44 755674.31 765531.5 842699 1232867.12 624272.5 916330.56 540155.25 946273.25 760343 769415.69 731680.31 701726.31 923066.5 1195764.62 602766.56 942088 878585.69 654775.5 705091.19 794795.56 895764.81 736541.31 676033.88 780966.19 799820.69 1259984.12 667959.06 719313.06 566675 772010.5 769751 1136205.62 594644.44 724034.19 910229.5 578624.5 600717.75 1159955.5 754049 787905.25 608570.5 652586.12 1014877.44 732043.31 PE(20:4/18:1) 29663.27 68985.62 75902.32 161373.3 108082.29 514113.72 139555.02 173420.75 100951.79 262974 177072.44 104414.81 142283.34 117257.84 212447.7 303117.62 140978.92 167797.27 125361.2 113839.71 211688.23 337828.97 326824.97 236635.25 132844.39 368974 246894.69 350629 183543.73 263852.5 202393.25 300011.47 330242.59 443540.62 130304.72 393479.53 295301.28 92505.23 0 238803.8 372039.53 181879.14 46090.77 271335.66 417136.53 237474.86 PE(20:4/19:0) 31150486 40052668 35988940 33254826 39129880 46966900 45162860 55073860 61273376 61858972 34471908 45187536 47396352 47357876 51358400 90790168 77963656 74318368 116873920 100524584 69175656 97418264 101244216 60029312 87151640 71944896 71833320 88311064 111347520 76230992 98766568 83250296 86625432 108283936 58248492 70571976 101905784 48078172 37284404 66529744 57992608 51370944 37139228 88968096 90800096 45369740 PE(22:6/P-18:0) 336828.53 215631.89 281898.62 361942.16 368313.09 390064.66 228460.73 258872.67 319567.84 291313.12 247382.64 362349.34 181669.77 227502.25 212136.88 260870.81 338027.66 255315.55 248564.95 296151.72 160553.73 266288.84 235825.56 147930.58 324282.75 250018.3 232578.02 287140.91 291895.91 346347.41 216470.23 202955.33 224285.58 266413.19 199071.64 209009.33 299222.94 164835.86 299239.97 138457.11 321169.28 289754.28 230836.8 197910.38 314745.41 174474.11 PE(34:1) 43465.82 61830.73 38555.56 53454.94 33421.14 96749.73 74770.24 64761.54 93633.54 91019.38 68750.62 35187.51 55195.33 82192.18 78013.72 62462.42 49845.36 64330.12 27042.33 42327.82 43010.27 65493.69 100393 56941.21 37544.23 38047.96 52149.99 55623.08 97241.07 34780.65 50321.29 111480.96 93281.16 55293.51 64272.52 49810.14 71060.18 43941.14 11206.25 47297.93 74512.59 54182.5 32884.83 72368.13 73680.6 41216.71 PE(36:3) 89085.16 166396.94 98865.1 84127.27 75269.71 132386.56 149814.14 157956.22 113601.34 182962.67 130374.24 184681.8 119668.88 148394.11 148503.95 199093.86 105905.51 106898.48 124484.21 62800.58 69934.59 101903.45 150946.05 60155.22 46892.89 64406.28 61127.86 143399.28 87677.66 59983.04 103701.82 109383.84 127584.62 118068.73 85241.9 74698.98 59383.27 68834.05 38795.09 95254.85 95938.81 61304.39 42082.93 100975.41 97931.29 39789.84 PE(38:6) 240228.94 355486.91 304354.53 298127.97 409935.25 611873.25 372554.78 421161.47 407605.66 609003.31 372197.53 492308.91 405049.66 425318.75 604957.44 945846.44 402014.03 408503.12 641237.44 312959.09 292593.84 354142.91 492561.84 262122.08 240727.36 255146.05 327114.16 660355.44 268744.56 324470.22 403880.16 441941.41 392180.41 491062.91 598169.69 251387.67 410293.59 276441.25 222031.8 720117.31 345523.53 263241.22 238054.75 772391.19 541056.62 286458.97 PE(42:7) 134558.55 171808.45 144876.8 127862.54 152871.72 42913.66 154658.36 97451.21 169706.25 241789.67 118721.29 155939.7 178457.08 156559.42 163024.67 82562.1 63686.04 58901.54 56001.63 79454.2 84246.59 84547.85 102891.21 82011.53 82842.05 69761.07 49109.91 97712.34 129240.69 143884.3 76985.38 85949.88 85032.81 65171.45 61386.1 73762.7 52777.89 39840.77 29591.7 87904.29 108750.46 71386.85 56333.41 91756.91 91861 101556.59 PE(O-18:0/22:6) 218783.88 233602.31 215139.27 340861.84 255642.42 309885.28 253683.06 244478.94 234543.33 246189.75 189953.5 227265.73 169768.11 212641.3 261455.88 233372.05 213567.67 217486.89 152160.48 273463.38 138819.5 296948.16 220003.98 161187.31 295396.5 215362.98 154743.42 190453.7 246450.5 324008.09 212405.08 286243.97 182922.8 288341.97 198758.48 187640.25 239685.61 134415.56 289279.22 133733.61 282502.78 237579.3 221083.58 176322.05 307885.84 156208.98 PE(P-16:0/20:4) 161420.16 125094 148604.86 200951.06 163378.31 316261.22 113356.71 210441.11 158366.98 232053.5 134390.7 131053.56 121889.4 148411.77 154537.39 215318.5 188033.45 165146.72 173758.48 251328.52 139671.12 293620.53 241726.08 177189.69 248458.38 239578.81 230490.64 175199.86 249073.92 258130.86 188057.64 190496.38 209929.56 237827.48 167650.02 217046.39 261453.88 145438.67 206377.2 141293.95 248912.08 237647.77 163118.31 230325.95 185002.36 146320.73 PE(P-16:0/22:6) 65485.28 16858.72 98404.66 62200.39 204178.52 346967.34 119758.55 238994.14 220612.45 85148.73 51716.74 10197.46 162629.41 220546.81 87971.48 28810.68 42455.56 67935.41 66864.48 193585.75 80624.51 206886.86 66008.9 48059.35 159474.42 112174.78 76078.44 126893.28 239502.67 233608.02 131058.19 172298.83 176115.11 138414.25 31904.51 155167 200118.12 98972.27 113713.71 95084.4 286504.41 154381.88 149891.09 184518.2 193789.8 125254.59 PE(P-18:0/20:4) 249074.02 172740.92 220182.36 236156.52 217162.64 334906.38 159252.14 180770.14 177938.42 201885.27 223183.75 164528.75 144810.55 177198.83 198296.5 270029.84 302695.31 234780.45 231544.19 481582.41 205046.12 366451.38 344963.16 240671.5 389204.91 333776.84 230953.11 224030.2 361962.59 384122.91 280999.28 285543.41 279722.59 372821.41 243724.2 290130.72 350171.66 232822 309218.22 196346.08 457338.5 340049.97 286730.62 257063.8 394434.09 190589.23 PE(P-18:1/22:6) 128097.94 76898.72 79944.01 107407.62 107461.43 141241.64 90529.07 92959.19 77465.8 121436.02 61219.16 116936.1 65281.52 107289.63 99531.84 54524.81 47978.05 45353.83 55986.89 42017.61 36659.41 69521.12 64775.69 31083.46 63530.68 49968.55 60680.36 62326.26 48795.86 70334.49 63717.16 58092.11 43534.97 43736.89 56137.41 44393.97 78216.73 30363.79 65738.27 50135.45 46982.78 60463.15 49628.16 72202.95 67257.38 84761.47 PE(P-19:1/18:0) 932945.75 730158.81 864826.25 1039135.44 871957.94 1654036.88 913773.25 1212311 1209689.38 1129478.25 795224.81 734478.19 921765.31 1141323.38 1022946.31 646199.25 760129.5 570490.19 585631.19 594367.19 710522.06 805323.75 733222.31 641934.31 686063.81 745668.19 591304.44 496032.16 846776.69 709868.06 792167.25 816305.06 594848.81 809210.5 622128.94 714490.31 723023.56 328658.69 466688.09 557285.94 776757.81 749609.56 538619.5 572928.56 587439.44 466049.22 PE(P-35:0) 228782.77 177617.11 161318.58 219380.95 198965.2 230872.81 257962.11 263153.94 175832.61 228215.12 205548.92 84054.43 205349.33 269010.91 151167.05 212353.67 204293.42 216155.67 281137.47 277829.12 255035.3 209456.39 258514.88 279571.66 259143.39 238814.89 321108.47 133154.36 334511.97 197945.56 239057.8 190721.08 253064.58 150895.72 225505.48 271904.72 240988.67 99502.98 206227.52 203984.88 275702.56 260745.45 230425.83 173169.42 175753.61 144424.45 PE(P-38:5) 202286.39 232129.33 241862.05 286504.72 184169.38 354214.41 185946.5 221529 177812.86 343828.28 241262.81 293213.62 159484.08 177037.88 193725.06 161594.2 180944.05 182895.3 167887.75 232621.64 106106.38 217879.3 180866.31 137207.81 148776.17 187748.75 137020.2 158410.31 213988.38 230423.56 154648.86 227220.11 168087.48 146121.14 161403.17 195511.5 192825.39 104919.8 152041.08 99770.34 186091.11 202784.69 89899.29 132888.8 141484.42 132780.2 PG(16:0/18:0) 125725.27 69683.87 79747.34 136656.38 81773.52 172791.11 72033.62 112855.46 102436.31 93254.37 117286.62 120850.16 102674.13 90124.19 105121.85 85986.08 95137.56 64793 68544.16 94945.74 27501.1 61402.36 70595.84 72718.01 103228.48 105386.85 80277.79 88470.91 101518.38 108801.63 67853.24 87997.85 82807.85 91248.62 85896.51 62913.83 81004.23 49447.53 95082.77 73099.55 66612.82 97033.09 55017.07 67251.41 67824.04 58623.56 Phenylalanine isomer 371012.91 343199.47 329517.25 305457.78 194729.05 450229.59 367417.75 386385.91 383103.91 535273.81 468319.75 420486.53 343638.22 522706.03 438399.38 107963.12 86756.88 44602.56 58898.61 63160.65 141395.2 50568.99 68329.95 78879.98 56257.66 102857.54 96840.06 120873.69 77457.82 51421.77 86332.38 70776.88 79488.06 62987 71412.73 71248.82 95042.04 48913.03 32842.78 34396.05 85861.01 86031.03 46089.11 56726.28 48530.33 37693.14 Phosphonoacetaldehyde isomer 68106.97 63469.07 93205.01 74571.41 56794.49 76912.37 74751.97 65727.65 62821.62 91504.35 86145.57 76935.72 43228.92 58223.47 103109.09 63974 110180.18 92723.54 87920.09 46477.64 116363.18 110921.91 84096.79 83094.83 103868.69 82074.23 61295.61 89721 112494.02 53044.89 83891.18 77953.9 100115.41 115902.84 45660.52 75202.95 46380.95 66124.63 61637.56 61809.75 67569.04 101828.94 41346.91 90559.1 77313.62 59881.12 pirbuterol isomer 337971.28 262238.69 233916.58 165587.45 227967.11 348160.75 219417.45 277084.44 293158.53 308874.41 180461.02 174731.48 203010.5 286469.09 319636.75 330616.41 305771.59 250889.3 282599.75 221596.69 325668.78 344903 273006.47 366545.78 229477.17 337436.09 418517.84 506781.91 371317.84 290346.91 313659.53 298708.94 259957.83 353421.22 287793.22 309610.56 333759.78 227031.98 111129.8 337349.41 314823.69 269470.88 194070.02 394102.84 260603.08 200881.3 Pro-Leu 631033.62 474811 431060.12 386272.22 364017.97 646797.69 527425.12 628227.5 534024.81 711306.19 413854.62 454012.59 410244.34 587003.44 608109.25 1038899.31 679039.62 541977.69 562385.94 515994.72 624428.25 655776.06 552376.69 818414.56 528265.69 700703.69 949772.31 1196936 706227 617805.25 761111.94 692692.31 553591.5 674237.19 713714.31 663970.81 847788.19 491233.84 246996.23 415344.41 742761.19 764146.5 427480.25 714884.81 507347.59 270010.59 proline betaine 33348848 40611708 31328694 27647312 31387918 25216118 35784888 31962022 36989236 43884316 32556568 34744544 25829418 26916418 36726644 375526.34 464122.12 615454.25 470783.34 134142.88 162568.05 264241.47 227766.12 578885.19 640788.06 192383.02 820322.75 1098468.88 345423.47 682874.44 323557.12 955660.69 375895 450237.75 211529.17 306866.53 521426 271188.22 132469.92 243770.8 989196.06 347304.72 534079 466216.22 146903.62 375048.84 propenoyl carnitine isomer 1 28058.72 27096.61 27686.62 19532.03 21715.68 42301.89 38178.78 28508.53 27646.98 41526.38 33037.97 30850.95 28483.3 33233.39 33048.88 21323.06 17783.95 12767.97 16761.6 15150.93 13750.1 13859.46 11850.19 19149.26 14699.83 18903.42 18355.06 21451.54 22219.12 16949.55 22657.95 19461.68 24067.63 13739.28 16783.9 19444.83 23668.03 15585.79 10748.58 11402.44 19843.31 17382.83 10342.95 20568.37 13228.39 12886.02 Propionyl carnitine C3 1879945.5 1940085.12 2020313 1540618.12 1175103.12 4226542.5 1836745.38 2461416.25 2348302 3549839 2178744.25 1948778 1842494.38 2823945 2952908.75 1784574.5 1393732.88 641175.31 946673.19 845386.69 1013206.5 1542226.62 1576694 984266.94 974572.94 1028847 1051660.12 1990462.62 1692462.5 973327.56 1237175.38 1305979.38 1332817.62 1581288.38 1278300 1083678.12 1711172.38 1224588.5 525679 1379804.62 1375196.12 1635738.88 687141.56 1695513.62 1123459.12 1205958.12 Pro-Thr 37542.07 83024.27 37053.66 42164.22 13156.79 91766.79 193296.88 75253.2 50368.53 299561.03 211146.05 139432.34 60836.29 162818.48 134661.05 19163.66 30781.05 47098.03 121138.44 101379.73 66532.01 207635.98 126108.07 270370.47 352381.78 112021.96 448403.91 141525.84 433939.88 101427.6 173983.05 48166.94 74170.76 121679.93 95739.22 182758.3 603361.56 71938.2 13243.15 33658.26 151008.45 204368.33 53249.44 132742.48 180226.5 24932.26 PS(30:1) 11533.93 25910.92 8655.69 7154.96 5330.79 5691.9 9652.52 13885.45 6752.72 4721.9 12734.63 16736.41 7660.32 9973.75 5531.38 5841.35 9551.65 16535.74 18468.77 10232.62 23316.62 22455.25 18375.81 18442.38 17767.27 11424.97 39604.43 10878.08 10853.74 15819.64 9141.85 20313.47 18578.07 6705.96 6536.5 11829.01 14720.99 1150.68 673.85 6940.6 3343.1 5406.59 1356.13 7916.77 6457.72 1437.09 Pyridoxal 102351.22 114806.72 172774.17 146367 110017.4 226916.45 270191.09 230295.95 237896.94 306547.59 267761.72 292163.09 167053.31 213793.5 263261.25 196623.92 172946.27 119973.73 233148.3 132950.52 164714.06 226358.83 275943.84 186685.25 159468.11 180351.06 141830.19 292645.72 213559.39 195885.39 227476.17 195031.56 276757.84 224971.44 131897.59 167742.5 318282.44 170692.89 87284.4 157345.3 131280.36 172893.08 79088.92 270642.53 187815 112165.02 Pyroglutamine 714839.5 693438.56 701282.06 527154.06 624006 679235.94 834876.31 664661.94 823217.19 1106840.12 826031.31 753316.44 617861.62 852375.44 786961.19 204265.55 253178.2 329951.09 363997.53 224058 324387.91 276227.59 305461.84 543309.56 337886.34 384740.28 608588.06 373291.41 379725.03 312318.59 288930 429375.5 301114.03 307130.53 260847.73 374247.59 263754.03 186724.67 109710.29 278812.62 325565.31 367163.84 197589.92 421967.66 316504.41 174583.12 riboflavin 11330.56 8374.94 13588.56 12378.21 6429.64 17540.05 25440.81 23670.38 21880.6 54447.4 33466.32 29022.47 16301.92 22798.15 22877.62 10111.83 6124.52 13390.03 10704.43 11279.09 13502.24 13227.49 12492.39 19173.42 7912.65 14942 10619.32 21285.73 21196.85 8515.84 9803.29 16003.18 17010.54 13040.95 7934.55 16712.95 18752.56 7652.96 3604.84 5274.67 18546.72 14955.43 6846.23 13306.82 7176.83 1939.24 Ribothymidine 33609.88 28225.6 29465.24 24477.31 19732.69 32302.9 27762.88 39268.77 38981.06 56147.64 32149.24 35404.59 20222.67 39522.35 63080.58 15037.34 31180.99 14961.9 19529.78 10239.73 14253.55 13048.02 22548.37 17857.07 8978.56 18461.9 25928.69 57682.04 18681.84 14006.96 19112.94 29244.06 21320.4 19747.39 10198.06 14234.72 22187.63 14257.98 3742.18 10323.5 13825.02 16749.96 5661.59 26893.71 10297.17 5792.94 Saringosterol isomer 12305468 10606421 11659813 5730076.5 5746293.5 15194619 14081817 14126787 10560235 8779423 6615068 7259869.5 13014380 14947725 15267361 6938750 6397678.5 17633874 17865258 14487509 9711435 7969713.5 7611380.5 5468978 11471339 6382740 8484351 19637976 12095365 7044281.5 5691756 6162840 5623421.5 8277584.5 5119736.5 5567870.5 7277393.5 1882228.38 2833739 3623455.25 5569510.5 3017582.75 3021099.75 6274004 6348517.5 3829030.75 SM(d18:1/14:0) 203204.45 193330.05 185347.81 165790.84 252271.58 364878.53 85047.98 231537.27 323817.03 321639.75 39259.33 37777.82 185001.5 141545.08 219498.33 520303.91 372874.41 417247.34 573429.19 598469.06 72353.4 346451.53 372092.66 329361.38 327529.75 453262.53 336491.06 1148389 591562.88 570165.06 383745.25 332683.84 384189.75 595755.38 137361.78 18465.19 357693.72 193737.83 104940.63 278453 355070.22 405490.22 110975.35 418340.59 327711 241084.08 SM(d18:1/16:0) 15330449 10974676 12696384 12351640 17551106 37987548 14866885 25678670 22899138 22169966 9353901 12621777 16438772 22461626 21297838 27907648 26005178 22441368 21447394 28018430 31198544 24991288 28707386 19389200 20119342 21553880 24528206 38524028 28693366 23170918 28095710 22763472 20784302 33191504 27915970 17350694 16618005 3821417.25 6092470 21125178 23201514 16111603 11171305 29844718 19781606 10783659 SM(d18:1/22:0) 64610.95 59279.54 88558.77 67745.81 34246.7 109017.6 144300.48 104049.06 83573.28 111741.56 110011.9 129592.95 91731.9 185850.67 117015.31 46578.39 108957.32 57318.38 192545.48 116074.53 90499.73 101355.13 152237.33 40612.68 78125.81 31821.37 111054.29 104166.69 118158.77 27980.05 97172.29 77073.3 75616.15 64031.03 127857.26 64096.91 104185.47 16972.88 44701.19 55531.12 137083.14 41319.22 55260.23 81261.04 78389.55 42259.55 SM(d18:1/24:0) 108798.23 46090.77 50580.08 124521.34 103608.29 212225 118820.59 82185.53 103120.63 134138.06 107437.05 94412.4 119132.79 37782.16 103852.95 192801.12 73053.84 105911.4 161638.52 152549.77 106297.13 145896.7 103097.25 21891.1 70810.73 54270.33 164474.83 108824 172067.44 42422.11 32964.56 117331.44 54377.45 132676.05 167419.56 131527.73 97952.48 41158.58 56162.46 105118.05 208652.42 101299.31 65267.32 58301.61 108960.65 48858.42 SM(d18:1/24:1) 420723.16 534831.94 574228.88 517077.84 367248.38 925615 931246.94 1019986.81 726646.5 1000696 631342.69 823934.56 567192.19 1366577.5 969225.94 696018.31 1016030.75 595726.19 1358660.38 943241.75 758126.25 983877.75 1168819.38 427930.25 597317.94 463045.72 793831.94 641688.75 1009370.69 495916.03 1322886.88 589343.81 668321.94 782932.75 1028973.19 637021.44 928562.06 135983.3 378870.62 580432.31 972285.56 420950.28 412574.97 559448.38 678254.19 324503.97 Sphingosine 117982.59 162208.39 132692.81 91255.51 93921.44 70306.4 93621.48 91463.59 84095.38 112637.15 83554.8 112577.9 109143.84 84756.49 125314.79 110721.62 119386.95 122799.68 80467.05 134829.16 78707.84 111349.49 107814.41 133211.17 145081.88 84971.52 234754.58 117302.51 153444.11 121546.15 138378.41 88973.41 83246.88 116253.01 98860.77 128071.1 165370.05 52104.08 79889.79 67882.73 122432.21 87277.59 61537.53 131318.08 85423.68 117419.37 Targinine 50492.12 35113.85 42082.36 35623.25 37771.8 81718.04 72624.57 87359.31 73205.03 117782.96 96065.05 65349.11 56790.56 80454.82 86386.98 61212.24 55417.26 36743.89 42413.93 30920.42 36372.36 38060.82 45606.57 56611.36 31982.85 52511.93 44739.48 100635.77 41516.15 40314.86 65723.05 44746.04 48829.25 48602.93 38953.57 36261.26 68233.73 29052.11 11404.41 28193.04 28459.29 34052.04 14759.13 49089.95 32063.16 18775.3 Taurocyamine 19228.57 16636.02 13990.25 16068.55 12031.25 39850.03 23125.66 24409.62 36587.18 33969.1 22922.08 15633.03 23695.96 24861.54 29479.2 28482.26 23769.54 22808.24 21862.86 20712.58 37473.3 30912.88 18252.64 44278.35 28121.21 39088.66 51575.3 40270.14 36266.13 33325.79 44511.58 26605.29 35364.11 50565.86 24865.84 40029.99 35267.93 29430.92 12821.59 25348.48 22403.66 26240.81 21471.88 27570.7 24531.7 13272.25 tetradecadienoylcarnitine isomer 2 315544.47 365119.12 237568.17 210794.61 252471.88 144666.58 278832.75 235176.98 218633.88 291688.75 76372.63 182036.31 283264.06 237997.62 204448.5 286514.31 195643.52 159473.31 196887.77 281410.19 153277.33 386353.25 179816.23 193842.75 272195.66 287200.84 189306.3 133051.61 464672.03 339231.31 236408.77 134292.3 89237.34 158408.86 217790.33 330225.78 241609.42 290582.66 97486.99 316834.22 374583.53 239771.95 318304.09 390244.25 192892.19 402163.5 thymine 759279.06 590672.19 647808.56 502895.59 645307.69 1310681 627028.62 1123553.38 1112883.62 1196960.75 611637.44 652729.19 754460 712206.81 924226 637288.5 795594.44 898018.5 746226.69 980345.31 808819.19 648325.69 760191.69 990782.25 629433.5 1070782.88 911050.25 1302388.88 647549.94 909290.56 1216424.88 693698.94 1040359.94 1243499.75 942612.31 673817.69 881035 628821.25 454790.78 701347.56 463002 562248.56 382491.59 1163950.12 410278.91 499457.16 Triethanolamine 422758.47 659571.06 527583.62 324323.12 139741.64 109108.23 349453.06 428903.12 527894.69 286135.59 200477.14 374667.97 110855.15 150602.73 440751.28 146941.56 405552.78 152031.52 423545.41 267795.28 69561.59 104480.91 177985.81 158295.64 130924.62 73645.52 239671.92 211883.23 154115.23 60016.04 134811 38159.34 158027.14 96864.71 298472.22 57962.68 597876.56 202796.08 70661.87 97332.94 119844.6 62736.11 83150.34 41057.14 113713.54 193887.39 Trimethylamine N-oxide 4552716.5 4678439.5 7254289.5 4766152 4805269.5 6394796 3687038.75 7128648 8159865.5 9922468 7408735.5 7686092 4510646.5 9579380 12786984 3434702.75 15896440 9108189 14316720 7986674.5 7166989.5 32386928 16680628 6635196.5 22282046 29425650 8897635 7909443.5 18862250 12699389 4256130.5 21084696 13174861 26701424 23474542 29470946 14367500 10825319 6373403.5 6944963.5 5961576 11798016 4346941.5 12496585 8798814 4012096.75 Trimethyllysine 131471.8 132835.2 112727.04 91395.76 100596.62 280421.66 104878.59 139916.17 146717.17 143644.45 111263.82 116767.16 114714.32 146611.2 170042.69 182589.83 138400.31 134044.38 136106.5 109121.8 171362.08 191966.39 127344.52 202299.44 130045.6 155517.23 273391.97 228608.44 149871.14 173571.62 145278.84 156148.77 138487.09 152303.67 134936.52 193780.88 157655.92 90788.59 42225.53 151108.56 128261.72 119431.96 69189.49 156270.38 120518.9 79931.98 Val-Val isomer 71035.01 58527.36 44058.26 54614.39 55872.84 81893.27 64079.94 76428.25 73900.9 75531.48 72982.77 57195.81 53613.44 57011.94 77578.57 48536.07 40487.71 32772.11 40323.18 32747.71 37469.37 38317.57 38667.53 43887.16 34447.61 37051.74 69389.66 49957.21 42953.4 34534.45 37878.77 36374.72 36559.25 37477.35 50589.27 38556.36 52859.27 39148.41 10563.73 34530.27 40436.33 49149.25 23939.18 38103.44 35230.72 22377.45 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (R)-(+)-2-Pyrrolidone-5-carboxylic acid 1-hydroxy-2-acetamidofluorene isomer 1-Methylguanine 1-Methylnicotinamide 2_3-Butanediol glucoside isomer 2-Methylbutyroylcarnitine 3-Hydroxyanthranilic acid 3-Hydroxyhexadecanoylcarnitine 3-hydroxyoctadecanoylcarnitine 3-hydroxyoleoylcarnitine 3-hydroxypalmitoleoylcarnitine 3-hydroxytetradecanoylcarnitine 3-Methoxytyramine 4-(Trimethylammonio)but-2-enoate 4-Guanidinobutanoic acid 4-Hydroxyindole 4-Phenoxypyrimidine isomer 5-Methylcytidine 5-Methylcytosine 5-methylthioadenosine (degradation product?) 7-ketocholesterol acetyl carnitine Acetylcholine Acetyl-DL-Valine isomer adenosine alanine alpha-Linolenoyl Ethanolamide Arg Ala Butyryl-L-carnitine Carnosine ceramide (d18:1/22:0) ceramide (d18:1/24:1) citrulline creatine Creatine phosphate Creatinine cytosine DAG(36:3) DAG(36:4) DAG(36:5) DAG(38:5) DAG(38:6) DAG(40:7) DAG(40:8) decadienoylcarnitine Decanoyl-L-carnitine decenoylcarnitine Deoxycytidine Diaminopimelic acid Dimethylglycine DL-Pipecolic acid dodecanoylcarnitine dodecenoylcarnitine Ecgonine isomer ethyl serine isomer Formimino-L-glutamic acid Formylglutathione Fructoselysine gamma-Butyrobetaine Gln-Glu Glu-Ala glutamine isomer Glutarylcarnitine Glutaurine Glycerophosphocholine Guanidinosuccinic acid Heptadecanoyl carnitine Heptaethylene glycol isomer hexadecadienoyl carnitine C16:2 isomer 2 Hexaethylene glycol hexanoyl carnitine Homocarnosine Homocitrulline Hydroxyaspergillic acid isomer Hydroxybutyrylcarnitine Hydroxygaleon isomer hypoxanthine Imidazole propionate Imidazoleacetic acid Indole-3-acetaldoxime N-oxide Indole-3-acetamide Indoleacetaldehyde isomer Isobutyryl carnitine L-Carnitine Leu-Ala isomer Leu-Gly linolenylcarnitine Linoleoyl carnitine C18:2 linoleoyl carnitine C18:2 isomer LPE(22:6) isomer L-Pipecolic acid Lys-Gly Lyso-PAF C-18 LysoPC(14:0) LysoPC(16:0) LysoPC(16:1) LysoPC(18:0) LysoPC(18:1) LysoPC(18:2) LysoPC(20:0) LysoPC(20:1) LysoPC(20:2) LysoPC(20:3) LysoPC(20:4) LysoPC(22:0) LysoPC(22:1) LysoPC(22:4) LysoPC(22:5) LysoPC(22:6) isomer 1 LysoPC(22:6) isomer 2 LysoPC(24:0) LysoPC(P-16:0) LysoPC(P-18:0) LysoPC(P-18:1) lysoPE(16:0) LysoPE(18:0) LysoPE(18:1) LysoPE(18:2) LysoPE(18:3) LysoPE(20:0) LysoPE(20:4) LysoPE(22:0) LysoPE(22:1) LysoPE(22:5) LysoPE(22:6) LysoPE(24:0) LysoPE(P-16:0) Malonylcarnitine Messagenin isomer Metalaxyl isomer methacholine Methionine sulfoxide Methyl-Histidine Methylimidazoleacetic acid Myristoylcarnitine C14:0 isomer 2 N1-Methyl-4-pyridone-3-carboxamide N5-(4-Methoxybenzyl)glutamine n5-Iminoethyl-l-ornithine N-Acetylhistamine N-acetyl-histidine N-Acetyl-L-arginine N-Alpha-acetyllysine N-carbamoylsarcosine Neosolaspigenin isomer Netilmicin isomer nicotinamide N-Methyl-L-isoleucine NN-dimethylarginine N-N-N-Trimethyl-Histidine N-Palmitoyl tyrosine N-Propionylglycine O-(hydroxytetradecadienoyl)-L-carnitine O-adipoyl-L-carnitine O-Benzyl-L-serine isomer Oleoyl Ethanolamide Oleoylcarnitine isomer 2 Oleoylcarnitine isomer 3 ornithine O-succinylcarnitine Oxiracetam isomer palmitoleoylcarnitine C16:1 isomer 2 Palmitoyl carnitine C16 PC (30:0) PC(14:0/18:2) PC(15:0/22:5) PC(16:0/14:0) PC(16:0/15:0) PC(16:0/16:0) PC(16:0/16:1) PC(16:0/18:2) PC(16:0/19:1) PC(16:0/20:3) PC(16:0/20:4) PC(16:0/22:6) PC(16:1/18:2) PC(16:1/20:5) PC(17:0/18:2) PC(17:0/22:6) PC(17:1/16:0) PC(18:0/18:2) PC(18:0/20:2) PC(18:1/20:4) PC(18:1/22:6) PC(18:2/15:0) PC(18:2/16:0) PC(18:2/17:1) PC(18:2/19:0) PC(18:2/22:6) PC(18:3/16:1) PC(20:0/22:6) PC(20:1/22:6) PC(20:4/16:0) PC(20:4/18:0) PC(20:4/20:0) PC(20:4/22:6) PC(20:5/16:0) PC(21:3/16:0) PC(22:6/16:1) PC(22:6/18:0) PC(22:6/19:0) PC(22:6/20:2) PC(22:6/20:3) PC(28:0) PC(30:1) PC(36:5) PC(39:4) PC(P-34:2) PC(P-36:2) PC(P-36:3) PC(P-38:3) PC(P-38:4) PC(P-38:6) PC(P-40:6) PE(16:0/20:4) PE(16:0/20:5) PE(16:0/22:6) PE(18:0/18:0) PE(18:0/22:6) PE(18:1/22:6) PE(18:2/18:1) PE(18:2/22:2) PE(20:4/18:0) PE(20:4/18:1) PE(20:4/19:0) PE(22:6/P-18:0) PE(34:1) PE(36:3) PE(38:6) PE(42:7) PE(O-18:0/22:6) PE(P-16:0/20:4) PE(P-16:0/22:6) PE(P-18:0/20:4) PE(P-18:1/22:6) PE(P-19:1/18:0) PE(P-35:0) PE(P-38:5) PG(16:0/18:0) Phenylalanine isomer Phosphonoacetaldehyde isomer pirbuterol isomer Pro-Leu proline betaine propenoyl carnitine isomer 1 Propionyl carnitine C3 Pro-Thr PS(30:1) Pyridoxal Pyroglutamine riboflavin Ribothymidine Saringosterol isomer SM(d18:1/14:0) SM(d18:1/16:0) SM(d18:1/22:0) SM(d18:1/24:0) SM(d18:1/24:1) Sphingosine Targinine Taurocyamine tetradecadienoylcarnitine isomer 2 thymine Triethanolamine Trimethylamine N-oxide Trimethyllysine Val-Val isomer METABOLITES_END #END