#METABOLOMICS WORKBENCH Asaelr_20250311_151041 DATATRACK_ID:5719 STUDY_ID:ST003790 ANALYSIS_ID:AN006231 PROJECT_ID:PR002366 VERSION 1 CREATED_ON March 11, 2025, 3:28 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 Fecal 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 - blank1 Sample source:blank | Diet:blank | Treatment:blank RAW_FILE_NAME=blank1.MZXML SUBJECT_SAMPLE_FACTORS - blank2 Sample source:blank | Diet:blank | Treatment:blank RAW_FILE_NAME=blank2.MZXML SUBJECT_SAMPLE_FACTORS - 51 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=51.MZXML SUBJECT_SAMPLE_FACTORS - 52 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=52.MZXML SUBJECT_SAMPLE_FACTORS - 53 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=53.MZXML SUBJECT_SAMPLE_FACTORS - 54 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=54.MZXML SUBJECT_SAMPLE_FACTORS - 55 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=55.MZXML SUBJECT_SAMPLE_FACTORS - 56 Sample source:Feces | Diet:Chow | Treatment:isotype control RAW_FILE_NAME=56.MZXML SUBJECT_SAMPLE_FACTORS - 59 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=59.MZXML SUBJECT_SAMPLE_FACTORS - 60 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=60.MZXML SUBJECT_SAMPLE_FACTORS - 61 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=61.MZXML SUBJECT_SAMPLE_FACTORS - 62 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=62.MZXML SUBJECT_SAMPLE_FACTORS - 63 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=63.MZXML SUBJECT_SAMPLE_FACTORS - 64 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 RAW_FILE_NAME=64.MZXML SUBJECT_SAMPLE_FACTORS - 65 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=65.MZXML SUBJECT_SAMPLE_FACTORS - 66 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=66.MZXML SUBJECT_SAMPLE_FACTORS - 67 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=67.MZXML SUBJECT_SAMPLE_FACTORS - 68 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=68.MZXML SUBJECT_SAMPLE_FACTORS - 71 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=71.MZXML SUBJECT_SAMPLE_FACTORS - 72 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=72.MZXML SUBJECT_SAMPLE_FACTORS - 73 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=73.MZXML SUBJECT_SAMPLE_FACTORS - 74 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=74.MZXML SUBJECT_SAMPLE_FACTORS - 75 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=75.MZXML SUBJECT_SAMPLE_FACTORS - 76 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=76.MZXML SUBJECT_SAMPLE_FACTORS - 77 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=77.MZXML SUBJECT_SAMPLE_FACTORS - 78 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 RAW_FILE_NAME=78.MZXML SUBJECT_SAMPLE_FACTORS - 82 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=82.MZXML SUBJECT_SAMPLE_FACTORS - 83 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=83.MZXML SUBJECT_SAMPLE_FACTORS - 84 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=84.MZXML SUBJECT_SAMPLE_FACTORS - 85 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=85.MZXML SUBJECT_SAMPLE_FACTORS - 86 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=86.MZXML SUBJECT_SAMPLE_FACTORS - 87 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 RAW_FILE_NAME=87.MZXML SUBJECT_SAMPLE_FACTORS - 89 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=89.MZXML SUBJECT_SAMPLE_FACTORS - 90 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=90.MZXML SUBJECT_SAMPLE_FACTORS - 92 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=92.MZXML SUBJECT_SAMPLE_FACTORS - 93 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=93.MZXML SUBJECT_SAMPLE_FACTORS - 94 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=94.MZXML SUBJECT_SAMPLE_FACTORS - 95 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 RAW_FILE_NAME=95.MZXML #COLLECTION CO:COLLECTION_SUMMARY Feces were collected from ad lib fed mice around 9am, the day after the sixth CO:COLLECTION_SUMMARY dose of anti-PD-1 or isotype control. Samples were stored at -80°C until CO:COLLECTION_SUMMARY further processing. CO:SAMPLE_TYPE Feces 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 Frozen feces samples were transferred to Eppendorf tubes with ceramic beads on SP:SAMPLEPREP_SUMMARY dry ice and disrupted by cryomill (Retsch). About 10 mg of homogenized powder SP:SAMPLEPREP_SUMMARY was weighed and extracted by ice-cold acetonitrile: methanol: water (40:40:20, SP:SAMPLEPREP_SUMMARY supplemented with 0.5 % vol formic acid). Extracts were vortexed for 10 s, kept SP:SAMPLEPREP_SUMMARY on dry ice for 10 min, and neutralized by NH4HCO3 (15% in water, 8.8% vol/vol of SP:SAMPLEPREP_SUMMARY extraction buffer was used). Neutralized extracts were vortexed for 10 s again, SP:SAMPLEPREP_SUMMARY kept on dry ice for 1h, and centrifuged at 21, 380 g, 4°C for 20 min. SP:SAMPLEPREP_SUMMARY 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 blank1 blank2 51 52 53 54 55 56 59 60 61 62 63 64 65 66 67 68 71 72 73 74 75 76 77 78 82 83 84 85 86 87 89 90 92 93 94 95 Factors Sample source:blank | Diet:blank | Treatment:blank Sample source:blank | Diet:blank | Treatment:blank Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:isotype control Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:Chow | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:LC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In0 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In1.9 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 Sample source:Feces | Diet:HC_In8 | Treatment:anti-PD-1 (2E)-7-carboxyhept-2-enoylcarnitine 835.67 275.62 117865.94 635746.94 323634.25 469742.59 103437.38 190252.86 223560.83 534838.5 325324.78 451744.09 141724.88 168945.16 9339.72 63387.98 33349.42 15926.11 78410.27 58201.07 7392.57 6400.27 5526.43 16771.5 6716.05 38225.43 14741.96 27386.16 7492.94 11580.27 9993.75 22979.69 9711.48 15361.73 20874.66 10556.02 7257.52 10017.89 13-epi-12-oxo Phytodienoic Acid 330580.09 583577.69 4923027 4167020 4377240.5 7773651.5 6792367.5 6215724 6936927.5 7667662.5 4658143.5 8643129 5170666.5 8021728 949633.75 1553313 1555773.88 1072565 1807621.12 1200450 44055840 1583469.5 1596537.62 1077793.12 1512270.62 990016 1235631.12 1009963.69 1940716.38 1304441.5 3092984.75 1996922 1398919.38 800965.5 1186984.38 905284 3225248.75 1924499.5 13-OxoODE isomer 2 1179091.88 2167723.25 6759198.5 5029705.5 5740532.5 10365168 6622814.5 8448517 9182141 12071664 4456824.5 12589855 5408498 7660715.5 2002820.5 2805797.25 2718988.25 2055202.88 2559208 2126348.75 32437518 2666086.25 2763836 2860119.25 2905737.25 2391728.75 2676031 2482024 3254909.75 2627708.75 3515223.25 3197158 2697570 1715892.38 2254421.75 2011390.88 3511193.25 2924304.25 15beta-Hydroxydesogestrel isomer 4658.95 6422.44 1452984.5 959612.06 1291224.38 1720011.88 918009.75 848347.5 1024902.31 2122582.75 903458.69 1775209.38 774267.56 1428966.12 345089.41 302133.41 1366022.88 477566.53 487509.41 414489.22 1674357.5 438280.72 471242.38 192100.17 563273.06 217592.7 375730.72 453304.22 338132.59 445880.78 598591 1004857.31 469952.59 226485.17 337120.53 523263.66 366710.78 297334.84 15-deoxy-delta-12-14-PGJ2 5415.04 17191 843450.81 1004275.81 1027943.5 974926.69 607651.44 740012.19 713806 1101153.38 783095.5 824629.19 842566.94 737377.94 203727.33 441753 540738.5 385857.47 591473.12 569292.06 154120.72 257209 260385.45 162566.58 367545.16 374203.66 301661.34 358179.12 267530.38 260290.38 202528.61 393732.03 205831.3 221186.56 260511.38 273998.22 185739.67 263205.47 17-phenyl-trinor-PGE2 isomer 3083.82 28009.87 431317.75 414380.16 813676.5 517136.5 505504 357495.28 435062.5 402821 427419.59 451682.22 341348.09 506313.91 116661.18 179810.86 102246.51 159450.83 261084.31 182078.73 82609.49 89835.71 183295.05 68611.13 143641.95 242663.45 142423.98 185426.88 130054.23 82846.53 93496.43 269916.84 142363.19 119058.63 175862.08 218309.33 114950.66 236025.83 1-hydroxy-2-acetamidofluorene isomer 0 176.67 286022.09 198901.86 289247.59 578565.94 277789.53 288863 340911.72 457123.84 297471.88 471485.28 192045.45 425651.66 351538.59 570820.81 793788.19 736285.31 1067209.12 714603.19 320645.72 392989.03 413263.09 215639.36 365383.5 736203.75 318565.25 465051.78 345749.06 363949.25 340077.34 1325280.38 675783.56 414232.28 710916.69 739406.94 269293.88 517481.16 1-Methyladenosine 375.59 340.42 521191.59 577554 469221.72 525231.88 245009.86 506366.75 316330.53 447828.41 483132.09 336956.84 655125.94 294772.84 6948.24 35284.73 30966.42 25546.01 72553.61 52649.23 5245.73 2904.2 6096.45 3924.35 6189.16 11275.92 21191.5 11646.83 9091.95 9153.99 14022.95 23890.64 13605.61 6217.29 7573.06 46039.37 9127.84 19166 1-Methylguanine 0 0 594214.44 146131.89 573574.88 1733342.38 408806.84 190985.7 290580.47 5170829.5 421142.84 1167497.62 447860.66 965732.06 129339.01 10348416 7585524 3627117.75 361925.75 4544060 4716977.5 462502.78 1360836.5 9074649 179922.33 7527734 2775455.75 1054599.88 9887925 14227257 8628559 27866330 20794290 19203934 34916756 25009174 8476576 25970910 2-Aminooctanoic acid 791.32 1384.56 3747456.25 4447000.5 3564663.75 3344192 1712863 3799426.75 2615439 2308968.75 3826574 2844688.75 4562338 2466583.5 1928149.38 8805588 7244110.5 5406142 13556899 9036101 1232596.38 1562070.38 1563036.38 1167524 1838056.38 2610514.25 2305644.25 2442080.25 1624227.62 1836067.62 1818062.38 3240187.25 2383168.25 1890413.5 3496881.25 3456917.25 1451147.38 2976261 2-Phenylbutyric acid 49380.91 1513651.5 19068938 15595003 22953446 16566816 13183593 13675531 18743402 22281422 13540741 18583098 14444368 15499341 18826942 26931806 34889668 43296264 45400820 44522544 16542481 27889200 30394342 12416927 19979346 28779098 28477746 27698254 26710974 21683704 26955894 28551120 28892320 20053486 26109136 25198592 16867138 20431984 3-Acetylacetanilide isomer 1039.47 911.26 356085.62 354046.91 291884.09 340608.53 181393.98 329722.97 225375.11 286934.03 257717.61 218206.8 407286.91 174795.64 7727.72 30999.48 23213.02 133737.73 62907.38 31033.95 6640.67 6392.68 7458.84 4727.19 8677.46 29527.69 11760.31 13799.97 8441.92 9456.77 9480.72 13708.8 7864.04 6187.57 19340.8 16888.59 5268.2 11973.07 3-Hydroxyhexadecanoylcarnitine 1977.69 0 119930.71 106762.73 125591.82 219591.38 126807.48 70336.18 176714.17 0 109004.51 109543.16 93243.84 292243.03 70269.88 188640.73 281256.38 166448.44 139553.41 52317.62 39656.54 42717.58 52847.21 69416.23 0 15170.88 20194.1 16324.99 30545.56 297263.62 458061 225462.31 485758.09 92708.75 599664.25 34940.21 33457.29 32308.79 3-hydroxyoctadecanoylcarnitine 7773.81 4668.43 232731 277614.28 292662.34 515573.62 359479.84 201792.89 367292.59 359992.88 201262.86 278315.19 191690.08 417658.97 215464.95 409433.25 680612.69 502759.34 557351 230051.05 132755.56 176176.08 195465.67 198489.8 159983.08 148316.02 24496.48 71248.41 38200.85 671107.94 853726.5 728047.56 694160.56 282777.91 806087.81 58610.95 31114.92 74697.22 3-hydroxyoleoylcarnitine 2513.24 4379.22 751652.81 1832908 2414939.75 2126926.75 1280329.12 630846 2464619.5 2407520.75 1328032.62 2101877.25 550851.56 1600099.62 58218.5 164498.33 336003.88 207253.75 239317.31 43543.1 59687.21 109269.52 83408.21 84233.43 40200.71 44510.79 28467.57 26449.03 25312.95 643650.19 962600.69 341209.88 544823.38 127612.85 854724.69 36846.92 19577.6 36623.49 3-hydroxypalmitoleoylcarnitine 8969.53 10965.44 307555.47 334009.84 610687.19 309448.41 251754.2 214040.33 276679.34 247756.3 341031.97 284463.03 237296.86 323851.84 45546.06 96023.84 103673.21 76057.83 74250.93 29339.99 56537.81 54458.22 58941.09 22404.19 61602.88 41005.07 34729.02 38798.77 40907.77 208384.14 393874.16 144669.78 273790.16 89453.88 289203.38 27694.61 33837.72 37918.42 3-hydroxytetradecanoylcarnitine 0 2002.32 266130.5 297193.03 606583.5 385020.84 281662.12 331649.78 401068.5 368379.53 312052.03 338722.88 364391.38 417309.91 57348.08 103818.29 104040.09 121554.84 140929.52 71699.82 72644.17 50644.35 50979.79 46138.31 46990.13 51996.21 56545.39 53017.5 53014.92 125385.79 234175.12 147618.58 298507.25 52204.03 191146.3 71302.84 42167.36 84492.57 3-ketosphingosine isomer 13015.17 29067.26 7690360.5 6195610 5513552 4609846.5 4579052.5 7022524 8541351 5131222.5 9260248 6755520 6114752 10510511 22742528 38363156 43440708 42396684 90661288 46708864 2139245.25 5694232 6462506 1700007 5624554 5058678.5 22323362 12498976 7148547.5 10369547 18456946 34603788 6181705.5 4829465 6095911.5 7575414.5 2825975.25 3422002.25 3-Methoxytyramine 1554.11 545.81 662103.25 707030 633214.31 609330.44 335848.25 665588.69 474625.25 345824 655561.69 472295.25 775105.19 353652.34 17616.54 56860.23 63676.58 50426.34 162224.64 64985.47 14839.45 19754.62 17900.16 19363.52 21295.29 56255.32 29327.2 20734.95 13394.92 19575.63 15653.46 44279.82 22682.24 23146.42 20482.2 38896.98 14593.14 53057.04 4_8 Dimethylnonanoyl carnitine 13571.78 12425.79 279987.88 343547.19 476682.75 301729.81 246438.83 247191.69 319268.72 447042.62 271038.59 294249.22 390828.97 468063.72 138269.23 170751.98 224537.38 274469.25 362141.09 325357.38 47331.39 67509.73 66936.84 62813.25 53917.82 73675.45 67640.61 70968.8 68282.91 118192.66 138762.2 89122.65 179958.05 66457.3 223004.33 35435.42 32342.86 43884.03 4-Guanidinobutanoic acid 103398.56 35582.58 838316.5 506806.09 795178.31 924158.69 617095.25 1165064.62 591370.31 8642189 435108.5 2195706.75 1776119.38 475734.62 239280.8 872967 755996.31 584468.38 626766.5 665379.69 393641.59 278711.72 243013.8 225795.95 318709.97 1033288.06 210470.17 258571.08 346975.38 327136.91 218204.58 352351.66 102320.15 394383.62 423370.25 567411.94 253879.61 937161.75 4-Hydroxyisoleucine isomer 1 23190.51 64.81 4022057 5439888 3855506 5470497.5 2747361.25 3931040 3319370.25 4696284 2842655.25 2838587.25 16049599 7822030.5 104329.22 491893.91 552824.88 426267.66 969576.75 616410.75 22692.37 116466.12 60020.36 35929.84 74737.16 276262.53 125329.35 307591.56 96813.47 343825.53 261793.02 626301.81 171214.05 113509.15 516743.84 605538.31 172008.12 392192.16 4-Hydroxyisoleucine isomer 2 21169.1 0 3986404.75 5394569.5 3827192.25 5430965.5 2727716.25 3891826 3290809.75 4663781 2806796.25 2819612 16002479 7809021.5 100085.59 474495.25 541807.5 414060.22 946873.19 603564.75 20581.84 112260.73 56256.18 32240.87 69231.94 264348.72 116220.75 296766.97 89513.4 333588.84 253433.3 614938.81 164941.25 107261.59 498994.66 592971.5 167942.64 381578.59 4-Phenoxypyrimidine isomer 12641.08 8351.1 2408413.75 3444533.25 2572284.25 3122517.75 2367043.75 2891365 2906698.25 2820943.75 4859929.5 2958184 3202892.75 4159389.75 5924621.5 9376769 6990541.5 9730517 13198971 8542319 4111414.25 6525604 16823398 7595026.5 9478271 10380905 17417862 13065016 5193660 5898217.5 7793193.5 7995956.5 7453648 9877200 7687842 9037431 4090443 8273664 5-(Benzyloxy)-2-sulfanylphenol isomer 224.41 0 32298.8 119801.24 57732.41 23813.55 82129.23 132618.67 58257.79 86547.93 104170.1 104253.29 62812.14 51390 29616.72 171943.17 91974.88 51040.65 165024.73 172044.61 21259.71 61809.72 19077.05 29323.11 28754.79 162537.61 110625.9 181001.3 130037.93 361193.59 219453.02 314795.5 904794.69 1251268.12 712291.56 453740.59 501688.41 532192.44 5-Methylcytidine 0 0 1363223.62 1335926 1136052.38 1346657 623582.56 1275865.12 674862.94 1043323.69 1002220.31 706964 1431666 647829.19 29423.66 75651.66 60076.53 46255.75 109088.32 97383.06 8721.97 20179 15049.22 7837.8 12640.78 21969.01 24777.61 21363.86 18754.46 11130.99 14679.75 18862.23 16747.84 9041.15 15446.89 19970.01 8609.55 9573.81 5-Methylcytosine 2997.7 9063.72 479133.75 246660.55 362403.66 689236.5 368668.97 156496.2 276112 943492.5 396917.03 495992.75 152238.77 338931.12 33793.83 310251.59 360466.41 185681.45 95973 74493.41 159199.12 112512.97 378858.47 593519.75 196773.11 172102.64 360846.53 323897.66 193121.69 76026.85 346810.47 243915.94 477274.03 262016.62 413128.84 352079.59 490798.25 352849.47 6beta-Hydroxytestosterone isomer 109907.66 254685.48 444720.66 367317.59 308470.78 323328.25 348061.78 345290.59 327989.28 291295.09 395373.88 356336.25 421018.5 411444.5 279390.16 445329.75 445876.03 389875.22 464079 430709.59 290792.09 301489.94 250893.48 201683.67 371445.41 338039.5 316736.88 375996.53 296104.72 270637.5 318111.78 311310.16 343002.34 202737.98 285645.75 281675.47 301516.62 243263.77 6-Keto-decanoylcarnitine 2743.42 2768.76 26937.17 37377.64 21060.28 21307.96 103193.66 26522.9 21324.22 41413.62 72305.5 20172.88 18607.12 8937.14 24947.44 14454.68 12246.89 12498.62 20305.46 17811.29 14763.71 13275.97 8344.75 12011.64 13361.31 24224.23 7925.14 9437.83 6840.64 23544 11895.21 8930.56 13015.92 14190.07 6437.2 11981.68 7946.95 15463.3 7-dehydrocholesterol 0 2343.9 3717237.25 2412037.25 5187163 4561293.5 1855757.88 2149566.75 2985791.75 3495187.25 1902218 3116098 1880107.88 3129791.25 2126358.75 1933849.5 4170985.25 2531510.25 2552234.75 2425128.25 2429493.75 2328079.25 3426080.75 2824763.75 4226630.5 2296819.25 2362060.25 2557696.75 2261233 1747016.62 2087513.12 2735279.25 2917122.75 1957145 2857663.25 2601404.75 1541797.5 1809092 7-ketocholesterol 10543.77 26107.73 2012968.5 1702857 3053939 1960756 1279868.25 1374252.62 1979922.5 2263808.25 1165712.88 2174452 1666249.12 1848494 590749 681999 1369729.5 1032386.5 1055004.88 953736.25 1603752.12 641252.69 1437122.38 795279.5 724158.81 718978.25 614380.56 615227.06 633962 612599.75 637410.75 1088524 755974.69 590526.31 673156.69 718711.44 497636.84 690782 8-Amino-7-oxononanoic acid 1118.12 912.65 923846.56 866000.44 734482.69 644470.56 425493.88 765223.06 466122.25 351802.66 1029732.56 472965.25 372288.72 181019.27 4016.54 22055.49 10640.89 62203.62 41775.86 25465 6606.23 135116.25 32574.77 30008.38 15767.52 119162.7 37210.46 43333.95 10038.83 71787.2 181916.14 417588 37786.8 78932.94 183170.86 43610.4 9296.22 12832.39 Acetyl-DL-Valine isomer 1100.91 762.99 714503 784807.75 727759.5 839384.44 432733.72 665209.06 370551.88 966485.5 831872.69 762537.69 1772392.38 599708.75 416057.12 1242904.5 1148855.12 920229 3550174 1910674.88 152974.86 414036.72 578151.38 336900.97 920378.94 878132.94 4232185 1546186.5 2936403.75 3728729 3245604 470242.41 15442984 2029394 22525074 22879248 3004124 22965190 adenosine 1392.37 1877.57 2311526.75 8352278.5 3425774.75 3520411.25 9616179 14214145 3413907.25 4716089.5 8007395.5 2526326.25 14463627 4978431 2966766 4230621.5 3528207.25 3090139 31913390 30706394 353360.03 2486331.75 1400963.38 1332825.5 2091574.5 9181494 3629936 8796083 1844797.38 4134880.75 3369117 3321192 1523861 2263883 2526058.75 6083586.5 2987937 4001350 ADP-ribose 0 0 58289.25 110022.87 21231.28 16375.76 25920.64 86385.63 18102.97 27024.41 162111.92 32574.49 113224.04 3645.31 761.37 888.73 1028.24 1938.9 38070 28166.29 0 3441.07 612 0 568.65 16405.16 15962.53 9279.6 2792.68 2548.38 1638.56 17842.65 4124.05 17936.65 32973.51 145565.92 21198.56 39873.9 alpha-curcumene 73064.73 174441.22 1454610.62 1133244.12 1927960.38 1694411.12 1123365.38 1147237.38 1147080.62 1618371.5 1114022.88 1593549.38 1162867.12 1200958.25 277512.16 346298.22 394073.34 460917.75 520645.5 395168.75 489436.62 291446.78 296322.03 242149.62 337201.69 342525.34 422377.75 408050.5 403851.62 345451.16 322133.22 480403.34 337373.75 320693.56 308413.22 362892.47 331686.12 329183.34 alpha-Linolenoyl Ethanolamide 7922.49 36271.83 682537.31 311916.28 498155 1490092.38 313018.66 468953.09 591853.31 523332.91 448094.59 636746.06 435962.16 727516 594601.75 394952.09 3332203 705771.44 1335779.38 983691.31 1549626.12 489134.66 721446.31 267974.72 302120.66 219729.17 352895.12 402615.84 552951.75 498329.09 478161.25 1139075.12 658487.81 183032.73 452291.25 729000.81 202368.17 336697 Amyrone isomer 0 0 3344451.25 2470840.75 3520723.25 3296353.25 2238396.75 2575538.75 2605356.25 3346369.25 1789960.62 3458625.75 2384255 2814210.75 1213893.5 1937370 1831376.12 3457005.25 2185854 1687327 1673101.38 1878368.38 2482844.5 1154138.5 2009250.12 2368415.25 2874985 2618349.25 2431215.25 3147060.75 1412495.62 3397261.75 1975249.5 1700999.62 1334106.88 2314647.25 1212108.88 2314611 Androstenedione 10369.38 16954.4 332265.69 439562.38 438077.47 307994.84 240781.39 285058.03 398393.53 525544.5 433022.25 374640.53 349631.25 342612.38 311149.66 416568.88 610223.5 528688.19 907143 737724.69 218218.8 344951.25 302550.09 239481.92 370271.53 330835.53 410091 508142.41 337912.56 368538.53 273575.41 435953.66 331605.53 276079.88 309190.03 370542.88 257200.92 347945.47 Anserine 39458.64 1349.51 120395.2 218749.55 71276 100589.88 77234.91 175907.95 111637.82 148240.81 181628.05 96990.38 222979.45 66818.36 34313.29 125526.85 123371.41 130305.04 469171.12 383159.75 46386.36 122851.98 76206.79 90522.47 182196.2 172121.14 114550.25 121368.31 81050.62 107958.44 62474.25 177630.69 30902.27 77016.51 66499.82 144854.36 85589.3 199346.94 arachidoyl carnitine C20:0 1888.22 370.89 31362.05 22204.82 26827.84 23864.86 22703.23 16507.2 19121.01 26809.72 13311.94 10565.49 18108.01 44393.5 591.33 52968.76 119568.73 72228.2 64163.46 100899.13 22785.26 27331.94 28828.88 24999.75 34160.3 41128.95 41179.64 43290.06 27601.89 43480.09 28038.4 80617.73 31516.71 22556.72 32515.25 36317.29 14546.49 29406.08 Arborinine isomer 0 1613.54 82255.62 390923.09 79962.06 67386.88 51133.31 296845.62 104725.12 105938.37 501387.41 78861.47 513666.22 33085.53 18556.77 76380.71 37114.46 41649.56 157970.77 123574.66 7865.61 29584.5 9147.32 25498.37 15345.22 102413.12 54895.18 93153.5 27907.37 41776.15 43809.16 95556.5 109467.06 73792.56 107807.09 306587.28 99404.82 140830.86 Arg Ala 416.17 167.96 514148.66 631500.56 16011.38 93405.66 363424.53 206267.73 57600.16 76352.41 410019.03 63591.98 718646 704641.69 45372.43 571519.25 54471.18 29256.2 76888.04 535106.81 8253.86 226603.67 28297.25 144372.25 105582.77 91299.2 271059.38 253895.44 161759.83 226587.2 282026.81 56058.58 201640.12 161108.23 35663.11 863943.75 354182.97 174699.42 Benzyl butyl phthalate 84995.87 387212.59 305381.16 819088.69 130438.72 197856.95 215024.12 265715.91 112342.84 281098.62 186103.08 1097628.5 181842.7 225594.06 166526.55 158142.95 159271.33 703136 219004.08 319502.09 215622.19 259155.05 7006273.5 251119.31 449735.25 296955.44 325359.53 195853.55 226417.67 180653.61 279442.16 264846.97 268009.34 497028.88 442176.53 205697.44 421451.28 312994.28 Butyryl-L-carnitine 12353.34 6070.61 104263.4 59458.31 135977.11 385148.25 57933.79 54242.15 90314.24 281566.78 55608.94 110562.98 130456.25 1020288.94 14551.67 54197.11 23510.07 34521.83 20196 14855.84 35137.38 23386.72 47282.66 99470.37 13046.4 130332.91 11035.36 13811.12 13162.27 107998.6 96774.96 95376.66 66111.91 96592.73 103135.06 49728.81 8426.77 36440.59 C19:4 79048.73 179486 3292651.75 1917226.88 2427439.25 2864185.25 1547672.62 2497966.25 2669356 1332220.75 2119348.75 3892442.25 2278748.25 2969951.25 487822.09 1106034.38 1205443.12 896022 791126.69 794224.69 1026851.81 416483.47 465070.59 308534.62 586790.44 670678.25 523272.38 589455.5 643686.81 399816.16 522406.62 1094143.38 406950.41 438547.12 560321.56 651629.75 362537.84 669039.69 C20:7 4174.76 8635.23 584380.69 641862.69 553380.12 574025.06 358467.66 385589.5 463088.84 788077.75 476210 599402.62 483953.53 503763.62 156466.8 345905.84 336568.66 344139.28 456187.66 374887.72 235406.11 199647.75 220327.06 194711.38 218988.27 214863.2 229670.95 295354.22 228467.94 187321.81 149481.48 270287.47 188174.36 160491.06 215102.56 225979.62 148386.83 229703.77 C21:5 31950.8 74225.94 584821.56 420922.41 450628.78 488690.91 388271.09 407340.09 475500 407758.53 472945.78 573035.31 461174.75 474461.22 258696.3 384933.78 425735.34 444262.84 507611.59 400748.41 296161.72 309470.31 365334 202065.05 343703.72 326786.47 375388.59 377141.66 411721.5 347963.84 315687.53 455461.28 391864 278964.19 374659.88 456766.75 368776.25 419370.34 C21:6 26666.91 43901.99 272309.22 229577.8 333682.91 383419.88 227749.92 242966.62 232867.62 377438.88 293598.78 372787.47 257369.25 289060.91 199691.23 264799.62 278159.44 335327.66 350603 300482.47 186382.94 244641.38 281226.78 148934.11 245562.58 283336.25 315604.16 259393.48 307034.91 347464.25 251816.25 358077.91 217165.14 188310 248784.05 268433 253069.12 291642.5 Calcitriol 23431.55 51478.79 5435658.5 4170136 6748832.5 4464758 3026490.25 3507928.25 4960375.5 5510893.5 3416910.75 4791084.5 4770313.5 4646533 2031018.88 1720093 1854473.5 2167977.75 1552453.62 1785755.88 1132019.88 1505639.5 1797801.38 782952 1714170.88 1556925.12 1868404 2266012.75 1383793.38 1197421.62 2230291 1053670.62 1269647.38 1668406.38 1026617.25 1462911.38 1056388.12 1285084.75 Canrenone 2305.84 3122.9 375972.78 430907.84 364556.62 300796.91 254537.7 284808.97 340473.34 444305 305354.72 313865.72 378898.75 246136.95 64333.37 154845.22 136025.64 109885.06 156118.12 140011.67 88593.46 92136.06 87902.41 58892.06 107985.27 75654.03 120313.2 114711.71 82751.69 82402.08 61588.08 113000.88 55601.59 56291.93 82332.34 84063.84 57201.53 68683.51 CDP-choline 0 0 59612.02 448514.5 54572.73 72790.64 55939.43 487089.78 122789.1 53356.96 646333.06 88073.18 585172.75 37794.86 8113.66 3609.55 2757.55 29666.8 181498.5 58056.7 8598.43 21515.23 13807.45 1154.11 9814.34 44479.14 40800.85 36321.18 6880.53 13996.65 23771.58 58626.25 27406.41 20311.21 34170.94 57520.28 13040.82 23738.55 ceramide(d18:1/16:0) 8144.44 41795.54 97669.19 78871.52 73762.93 111519.6 112264.29 105760.45 110372.77 89883.88 100122.31 104616.65 81517.77 111600.6 480402.22 274006.34 602688 206572.64 284441.34 303303.66 998376.19 510594.84 614729.81 227641.61 303494.53 281153.44 361255.91 251365.08 260135.23 397002.03 421847.66 239467.62 238734.61 165443.25 215876.95 241758.56 354781.88 280892.41 ceramide(d18:1/18:0) 7799.7 38304.39 28849.12 15528.67 10544.26 15960.5 36476.66 39478.5 23305.78 27169.88 41502.22 38702.96 20079.94 53836.17 243598.86 130301.79 277271.72 118454.09 256984.38 204630.55 102950.88 124193.4 151173.98 57370.31 81431.58 75064.87 131747.2 149733.55 121033.12 159455.03 171089.33 84870.48 123412.35 60769.34 32819.54 144852.27 162340.77 107273.88 ceramide-dihydro (d18:0/16:0) 1575.78 19265.69 36149.75 17676.64 29315.11 15638.81 79133.78 19385.82 75442.59 11944.87 31419.54 39293.21 45825.5 28063.7 116783.59 76148.27 174191.5 55328.59 73808.64 74635.12 148052.77 114309.16 142619.81 94762.99 119526.21 62157.37 102538.88 129584.91 98874.34 120477.16 135891.33 59565.92 140333.64 105293.54 104248.27 151574.95 192031.08 143172.98 citrulline 24239.92 3658.48 3580025.75 8849117 4373024.5 3067062.75 4139778.25 6026612.5 4178893.25 6099768 20430086 6200828.5 8788740 2365593.75 3569411.25 13117816 7759532 5839297.5 19418246 16748151 2748654.75 4609506.5 2926417 5246577.5 2338038.25 10396481 6982259.5 5501090 3938631.75 7244785.5 2982807.75 8338764 2387320 4735531.5 2961092 7073286.5 10456639 8767256 CMP 668.14 0 46270.48 129824.5 51592.19 62736.22 45989.95 293912.19 105988.09 43037.09 450484.09 82115.41 308538.59 18737.67 8628.54 7983.22 9805.29 9203.54 56337.53 11467.48 6361.62 13530.49 9734.54 2385 6795.58 38538.6 34593.72 28464.12 15791.7 14275.91 19175.27 38917.22 55396.44 87861.16 85818.68 160552.44 29819.02 86638.22 Coscinalactone isomer 474.64 0 4331997.5 3996990 9019243 3906280 3983128.75 3590400 4250545 6507360 3760846.75 4654617.5 2875630.75 6495933.5 935072.81 1189865.88 3105350 2278554.25 818034.94 1067463.38 1219107.12 692441.25 1824523.88 421155.84 1146102.88 1124964.38 793676.75 1192461.38 1079479.12 1502431.38 1037898.06 3290671.75 1161786.38 1134682.62 1208209.38 1197095.12 468034.78 812914.69 creatine 1035704.69 12583.73 2455547.25 3217691 5666376 18751930 8153804 5042579.5 13132252 69165816 2441782.75 13833363 1478750 4341618 1463428.12 2885419.25 2909572 8106298.5 2020247 2355678.75 32423352 10287192 21736728 16875186 2407523 65141932 8135839.5 9142683 13123439 33219654 3244437 6229477.5 3647826.75 29616086 7916448.5 36564876 11584953 67241080 Creatinine 22143.03 11465.73 3909843.25 2693332.25 3124898.25 4836678.5 1940452.62 2774488.75 2096561.5 133150072 2164267 18632194 4267907 2956647 924316 1024634 1600603.62 4140133.25 766959.31 1309817.12 27912376 2501314 8263336 53598944 1614093.88 21635984 1674796 3046641.25 2753874.75 2109794.75 982557.81 3036004.25 1686304.5 3118250 689368.81 11258756 1654656.12 14497405 cytosine 946.36 415.32 108510.96 566656.5 365742.09 27003.96 216799.81 118535.05 151829.92 749000.44 354952.34 316192.84 229871.36 55015.38 247428.8 594951.19 402041.09 518744.41 927417.94 1079889.88 73962.97 308432.34 127926.91 97047.96 109852.31 831493.31 298330.97 446723.75 342080.97 218376.94 169429.2 387338.09 168499.12 199447.36 221702.58 443582 310951.34 374145.34 DAG(34:3) 0 27104.78 503818.34 579449.69 872238.44 833377.31 409168.41 685154.31 740674.5 490710.03 323931.66 989654.31 436754 663663.31 621681.88 1835674.12 901291.69 1033584.81 842523.25 749734.44 641699.31 281730.94 355321.66 103483.35 870570.31 1054469.62 667497.56 509268.78 876032.06 434355.62 583472.81 1030898.81 404507.34 987736.44 934965.5 1297796.75 421976.47 1460919.38 DAG(34:4) 0 27580.97 375643.91 321092.91 410126.22 463042.91 251580.95 419925.62 434938.25 282812.88 228019.8 550817.25 352190.59 409917.28 1592887 4944168.5 2803634.75 3122989 2467415.25 2111968 1644867 665782.56 954767.69 222962.45 2252222.5 2570699 1607560.38 1257271.62 2191104.25 998997.5 1490544 2892424.25 989158.69 2195198.25 2138515.75 3039924.75 815943.81 3216746 DAG(36:4) 0 17707.66 1287426.38 1449976.62 2987034.75 3325220.25 1206329.88 1538712.38 1836526.5 1148054.5 458290.75 2906069.25 1569022.12 1477147 145790.28 169389.3 149235.02 195604.23 158893.8 222223.12 194405.69 217708 193804.55 126089.4 136923.73 142982.95 153287.86 227007.48 131696.42 101849.1 148374.33 204589.7 118638.06 162060.19 181239.3 235916.11 112310.99 216390.55 DAG(36:5) 0 6296.18 1329962 1235383.38 3150017.25 2995658 701597.81 1170908 1720951.12 1035306.06 425081.53 2648862 1362249.38 1336220.38 160716.11 162549.86 185538.81 221922.52 211162.55 234686.38 221987.92 261580.5 236255.62 141434.06 157211.12 178217.45 163472.31 272226.19 171744.73 152831.02 177891.39 319636.28 127718.15 224979.3 221128.27 287269.16 136627.95 242929.55 DAG(38:5) 1663.34 5695.33 33608.12 71942.6 29837.56 75760.43 140181.64 59484.93 33119.39 107300.56 42115.38 24212.56 82274.35 24538.93 10102.96 46536.11 10155.58 11215.78 25490.07 44801.75 13519.34 11139.01 32143.53 15725.08 12095.57 21693.52 39466.54 33666.64 22050.75 10060.39 32241.41 47631.93 18858.13 17021.27 37391.25 35590.59 15616.48 19814.81 decadienoylcarnitine 9302.68 5464.98 39645.27 46661.95 61437.27 78962.27 40879.8 31880.5 58889.03 94160.57 36779.68 91379.6 39103.04 88640 9470.24 6165.94 7010.38 9919.8 7350.44 9562.87 23644.06 21833.89 21230.92 15463.55 14479.8 33722.49 16311.17 15127.28 18514.15 21563.63 32348.31 26771.61 35970.5 20714.93 37643.88 15770.21 17616.27 9202.43 Decanoyl-L-carnitine 2285.7 2728.08 48288.35 16132.14 157868.55 153575.66 50997.28 37222.88 73498.63 127267.22 116479.75 120969.46 82582.37 701372.69 18457.21 52052.04 36729.05 43645.19 23748.6 20450.56 15905.81 23073.94 58110.83 29622.6 16203 43674.61 7043.67 20524.56 39806.98 188008.44 232683.42 165779 299190.16 78393.05 471506.28 4729.56 4456.69 7173.48 decenoylcarnitine 11484.83 2518.73 35397.95 38551.89 131188.84 132494.3 45771.94 22674.15 83959.24 205814.58 47727.37 127246.65 36898.21 233432.8 11575.42 36030.35 33939.44 23177.01 13951.4 23445.16 142434.31 30379.87 51876.44 19462.32 16930.22 145909.3 5141.24 18198.88 27312.18 189451.45 231637.55 147215.36 160376.75 64922.45 165506.38 7027.07 19598.43 6989.23 Diaminopimelic acid 1308.66 291.47 538277.75 660242.5 390895.16 356794.03 298323.03 639351.19 314917.62 447543.72 630119.25 411344.38 620485.81 445487.66 20378.99 93625.69 83158.5 76595.15 191092.38 167261.64 30337.04 25927.53 33436.27 38529.29 36412.05 44610.26 59287.3 71537.51 52630.77 38752.04 40745.06 82070.48 68038.35 47438.99 163876.03 69174.55 32458.97 83360.43 Dihydroceramide C2 9064.34 40895.25 568593.56 387417.78 291527.16 446868.41 792202.81 424524.22 644729.5 1628045 437457.09 710836.81 425444.88 873911.69 4761732.5 7946207.5 14491796 16817184 37734340 25151880 608007.19 2296761.25 1408450 1093227.88 901341.31 2991312.25 3675548.25 2774253 5909733.5 7501939.5 3878778.25 7313594.5 1476998.12 817787.19 2267766.25 4187095.75 1894216.62 2255587.25 Dimethylglycine 0 8290.02 831281.31 2341900.25 720630.19 562594.75 456209.88 2769769.5 812875.19 765555.06 4872295 776653.75 2436249.75 395774.47 78338.91 520403.28 394482.25 247999.14 391101.25 384594.41 61175.11 79924.44 109379.68 204554.98 61963.72 157337.61 205236.83 258199.31 110867.65 161584.56 156402.64 301269.91 748254.31 482012 972469 940132.44 879143.5 1544390 DL-Pipecolic acid 15839.74 21374.81 2784874 7310269.5 3123430.75 1931660.88 1390604.38 4444794.5 1216432.62 5062281 6086837.5 2229758.75 8252066.5 628146.38 224554.62 1236200.62 644438.19 514393.66 2309483.25 1706651.62 735265 607719.94 320990.25 283909.12 405059.25 2398524.25 302673.09 425825.09 429759.09 665754.56 370458.53 441868.09 148903.2 453886.91 712657 672645.19 296546.22 662337.19 dodecanoylcarnitine 2341.17 2015.11 2683626 2816637 3857852.75 2840972.25 1954598.62 2023340 2448138.5 3750570.25 1995304.38 2424975.25 2586475.25 2950657.25 88654.75 336220.28 425235.5 269671.91 159500.08 72276.03 178995.2 125961.69 233912.02 168640.95 76722.23 105918.35 65475.67 81695.48 159832.52 636892.75 789612.06 993676.56 1578057 343382.47 1375567.62 63028.46 32706.71 53880.16 dodecenoylcarnitine 4903.81 10827.67 182730.94 477170.75 996309.06 548293.06 169470.48 113273.34 672817.31 773936.69 332128.75 689870.25 228234.39 1074077.5 18198.39 93956.15 74751.26 89612.2 58095.24 26558.68 48345.66 23665.31 61566.78 36504.47 22960.32 37552.09 11634.72 36996.14 33291.78 257136.67 443311.03 262198.22 479109.62 116042.71 435150.41 19938.21 5793.65 19406.87 Dulcin 1738.3 739.66 221919.38 133433.3 69444.56 173013.12 76845.41 185345.42 143443.7 188641.75 126324.19 208443.81 177151.7 90764.12 262405.91 736968.75 1067195.12 530280.38 807520.31 1591604.62 485486.78 442691.12 374400.91 363289.84 355195.97 756653.5 386937.66 589327 533781.94 126188.56 151419.66 315340.47 166303.5 133597.14 108143.01 423203.88 505023.03 444210.88 ethyl serine isomer 5534.68 2485.93 2218754.25 2870604 1824381.62 1914982.62 2300045.25 3475746 1706362.5 1979539.5 4874475.5 1709984.12 4065830 1331214.62 294638.66 757879 353745.12 328786 1167162.38 1447285 811592.31 690981.5 1079156.88 1110215 450969.03 1647037.38 611063.31 969781.06 575086.94 1153940.62 941204 552761.44 553858.06 404363.91 1195077.75 914011.31 594370.56 1508439.62 Formimino-L-glutamic acid 3098.1 1423.36 404901.03 445632.34 905945.81 873892.69 1223372.12 495522.28 503901.66 1028423.44 749599.44 957979.94 993635 506000.47 681955.06 2442755 1130826.88 2462173.25 1018912.5 1511103 815212 3296863.25 1152805.25 2051859.12 659891.06 13303352 2146186.25 1564503.12 2523385.75 2504070.5 871238.31 4354442.5 2341523 2844778.25 1771951.62 7798496 1539158.38 8964272 Formylglutathione 0 0 1405.33 1462.69 11262.08 14867.38 5527.48 6508.22 9073.17 7245.32 5362.47 13077.04 1306.42 3220.09 3073.12 12668.56 20071.97 29946.04 28783.56 9071.71 12787.94 2352.54 3131.2 4627.38 0 4663.26 31244.33 40213.5 25571.82 33276.59 66360.8 113240.49 48520.41 35796.59 119343.68 207187.11 97232.84 219990.8 Gabaculine 4293.7 894.6 32102182 27957786 27657120 32345840 17189258 30594498 20063826 23719584 27569554 26555286 30491670 18192824 531365.62 1226362.62 905657.69 1073168 2440602.25 1194758 461690.41 820250.56 942995.69 775732.31 683301.5 1542024.38 1811862.88 1021901.31 638352.94 1068559.12 828817 1238642.75 663945.69 895450 1186971 1659270.88 562630.5 1133459.38 Galaxolide isomer 44277.11 88565.01 1128844 1644544.38 1502589.12 1618410.5 2264296.25 775431 1170700.5 3996970.75 1262373.88 1860883 687739.75 1481295.38 193421.48 278302.12 345124.69 260205.62 354668.84 318665.16 1012424.44 214753.98 255110 184176.58 239646.75 231855.27 255130.62 270101.47 213552.31 230463.42 255494.25 387151.88 233146.81 231011.83 278878.62 267391.22 248835.61 311475.53 gamma-Butyrobetaine 24640.35 18532.28 71951880 209563856 97564888 94993560 42726676 153190128 111552056 93391528 308381504 66034528 211757488 39582936 49124220 74554160 99710912 99007392 366746496 230893696 39628108 131175880 50878464 33013002 142661264 178746912 134900336 105775848 83539240 65604716 44099524 102236632 18590574 19339786 43726944 92301016 23738434 58964944 Glaucasterol isomer 528.45 5109.94 962250.19 824522 1396705.88 1575693.5 801700.94 792102.75 825332.5 719840.69 719950.75 1491819 668584.69 1793270.38 1289552.5 3277338 4532080 3747222 3153991.75 2922374.75 866824.44 820999.81 1465054 634478.62 1745586.88 1284062.5 1161678.62 1091601.5 947762.94 1420024.38 726640.69 2170622.75 1253969.62 788976.44 1220878 1497634.38 530188.06 1338427.38 Gln-Ala 501.06 0 1484812.62 1613155.38 2038458.38 1678141.88 1008226.31 1637348.12 1196386.5 1694753.88 1506769.12 1240385.38 1640586 918963.81 7391.7 19569.97 19409.54 24489.03 36455.56 27149.92 10898.44 8145.22 10474.98 3980.05 6624.24 27055.25 15256.37 12528.25 8320.48 12228.41 7594.91 13136.68 7157.58 12834.74 9402.25 21574.08 5900.96 15249.18 Gln-Glu 1120.78 0 2178565.75 2488229.75 2581935 2625207.75 2212776.75 3078957.25 2581218 2575168.5 2375700 2250804 2033411.38 1894322.38 43702.52 85287.8 83808.65 98815.34 108950.71 80720.96 34481.82 30540.89 40507.32 17277.75 32156.79 69895.4 54466.7 63458.11 22450.51 26319.55 24605.61 53961.39 30574.05 77264.82 35224.01 40043.91 18088.63 46268.83 Glu-Ala 424.42 704.68 223134.19 438470.66 198283.38 574166.5 186038.58 496120.16 175494.86 276298.75 770350.75 346927.34 286517.28 128233.96 16968.01 73847.98 34206.26 32468.67 120119.6 119682.76 13427.65 21560.62 11597.38 12086.42 11711.47 58746.67 118694.15 88883.96 38236.02 39295.23 30382.57 69404.88 54267.02 101733.74 177596.75 280381.59 144506.44 159904.23 Glutarylcarnitine 1852.95 747.74 1089426.88 2556212.25 3181892 2100395.75 1106565.5 919936.31 1606388.62 2598768.75 862186.25 2784751.25 2231671.75 1166718.25 637072.06 5040676 1675420.62 3236099.75 480379.16 495145.47 899319.19 1140898.5 609235.94 1477337.38 917918.94 7200284 85914.23 715574.94 325772.41 3208850.25 2294629.75 1834585 328938.03 835906.31 3346358.75 85819.63 71441.82 154842.53 Glycerophosphocholine 8806.11 2348.72 5294947 1148810 3196649.25 12860845 3184561.75 1127991.5 4280941.5 8860984 4985700 7818030.5 2195222.5 1533826.38 1344748.25 3955968 5860697.5 4140672.25 4824926.5 2646217.5 2864202 818775.31 1313711.12 1579263.62 748119.31 3191306.75 5114754.5 7816551.5 4310322 6348908.5 9376679 17009996 15640383 10668722 25014024 38462628 22567976 44201236 glycolithocholic acid 725810.5 137715.64 156605.17 164694.73 181936.39 192591.58 228843.89 221794.58 281076.03 261612.89 188330.64 202736.3 143366.73 103219.46 1682387.5 1054805.88 806623.06 1658394.12 1499844.38 1010790.56 1739587 3957438 3513221 1168903.5 2575276.25 2552239.75 3294193.25 2737862.75 2643836.25 445010.5 1039592.5 653306.31 309704.97 740829.06 283094.38 1473641.5 1031117 1268167.12 Glycyl-L-tyrosine 0 442.42 337241.66 310685.62 370549.62 291491.62 150592.8 307586.09 237610.75 278200.53 259882.08 209028.62 279033.25 170896.69 17501.08 50792.02 58671.65 57503.16 77018.27 71598.7 21715.85 33172 21909.28 19463.41 28437.26 24996.43 51635.86 29777.3 33043.61 34758.5 30483.08 49486.42 27520.16 12291.05 42729.17 45802.42 9044.21 40948.08 Glycylproline 4913.21 3176.51 558955 665729.19 774111.25 740292.31 522107.91 738171.75 638281.31 754584.44 591579.69 570224.69 678652.75 471951.53 50741.37 203439.08 166923.67 228186.55 458013.88 185262.75 47195.02 49260.54 58310.94 25067.83 61908.78 223455.7 98638.45 88112.23 50856.84 55848.4 71543.01 164190.17 65389.99 52236.72 89304.71 101483.9 30440.52 106276.15 Heptadecanoyl carnitine 606.26 533.82 38404.84 37098.88 75322.78 72541.28 31282.76 24782.68 38957.44 30260.47 17443.25 31524.51 13649.01 126710.56 0 1303279.62 4835768 624701.56 347209.59 357937.25 29268.23 106719.96 128527.75 74050.7 43998.11 88554.66 38417.47 54285.61 79745.73 258278.81 113877.53 428054.75 117922.91 138437.28 125383.07 70710.52 31195.56 51592.51 Heptaethylene glycol isomer 270.11 0 1022469.56 1369073.62 1025177.94 948348.94 1068007 861074.94 1002237.94 1500696.88 864547.5 766178.94 1085297.25 534170 133609.73 231681.8 350943.41 524229 430354.97 314113.59 350309.25 164676.42 273905.47 143158.86 230485.75 782818.69 161896.92 194861.27 211228.95 176987.02 281765.88 426941.59 168175.02 217621.8 361287.25 428554.22 147317.23 342948.34 Heptyl p-hydroxybenzoate 674753.81 1333242.62 583208.94 510374.09 425572.16 539154.44 669935.19 621826.31 589992.44 443680.25 646505.31 424876.41 563132.56 520726.38 529131.88 844756.94 668692.88 607494.62 594320.5 817581.75 758844.5 982115.19 709547.31 1012635.31 1191382.12 723052 975410 889754.94 863756.81 833482.25 932788.06 695902.56 1216720.38 762805.69 731074.75 729243.75 1188565.38 700460.06 hexadecadienoyl carnitine C16:2 isomer 2 0 1029.46 101938.56 44610.12 222287.08 396626.5 96806.09 38625.14 125215.38 191209.45 90556.38 166323.33 41449.69 491711.12 44180.79 168531.75 288716.09 194007.88 177122.11 28167.12 27526.33 21171.85 76125.21 67118.62 14071.36 63826.97 16548.72 25374.75 30643.42 370870.5 185238.77 474149.16 460246.75 61957.73 396854.03 7491.35 5762.97 8870.42 Hexaethylene glycol 2467.87 0 524164.66 1288595.88 1238417.38 517762.12 1266916 516475.78 966917.19 1408435 598424.31 811648.75 381914.16 412881.03 347950.31 441182.28 831995.5 1301226.62 1178575.5 524926.44 474744.09 408096.34 758860.69 331225.34 535246.5 1737944.12 270898.12 356034.34 539651.44 335817.84 842258.06 850718.94 408015.75 595418.94 890148.81 830139.44 309798.16 675841.56 hexanoyl carnitine 4975.47 15702.68 30057.61 24214.41 96874.78 49693.03 21683.19 30323.01 43724.41 235523.2 48991.36 155235.12 38334.08 531951.25 11558.23 42025.19 19392.98 20520.83 25162.94 35157 18977 27131.79 26921.45 56725.88 13575.27 66852.41 16149.36 24898.35 34433 154990.31 48266.31 145274.8 67312.73 32310.97 108768.21 23079.15 18534.17 16826.61 hippuric acid isomer 7979.05 12962.41 273976.22 237389.05 276400.09 279568.72 180074.83 235575.12 157180.59 578649.06 203540.62 213018.3 311688.91 166849.55 41929.5 104955.94 51630.98 96842.12 37255.42 40637.05 36626.87 52509.11 65511.98 36096.32 58611 77121.32 32932.19 42784.75 43520.82 58569.23 78546.79 33115.54 89428.55 61587.84 91584.13 75619.21 59755.66 82095.59 histidine 475.42 383.39 1376237.5 1517599.5 198113.69 554020.5 475969.38 874264.44 123124.38 685473.25 1141042.12 294515.38 730426.19 707363.81 43727.17 241289.69 65500.86 55261.16 161611 448041.38 13852.81 42261.93 13434.5 114689.73 23006.58 28367.67 75146.16 47709.75 26177.21 28237.34 21215.63 28873.5 37741.02 7399.73 4900.57 23601.08 39791.64 8007.03 Homocitrulline 2876.83 348.24 571489.69 774722.69 1103661.38 1710759.12 488106.66 849523.06 573286.06 1004906.06 683610.5 1050622.75 1090580.38 484207.91 175744.92 722734.5 589980.38 738976.5 1262101.38 695076.19 645185.19 295870.59 198364.2 3127953.75 570284.31 1428259.62 1009748.81 891666.31 339703.03 200642.23 178247.23 293462.75 113358.12 207513.02 129181.31 540620 181624.55 331045.91 Homomethionine isomer 0 0 173786.27 252656.36 63935.91 283903.97 96678.6 340355.94 166112.2 205153.25 317811.47 238042.88 382316.66 174048.7 65650.43 243789.38 173716.98 44791.77 239641.33 250186.31 29880.87 43292.24 46596.06 157249.2 29472.42 72493.71 110636.98 165427.55 93186.55 67750.24 103380.18 116274.59 163392.75 356849.41 251530.12 876123 499017.41 1071800.88 Homostachydrine 2436.94 1429.56 7029873.5 2409382.25 13243236 6381939.5 2319650.25 2920588.25 1554730.88 77968416 758891.69 10669069 7285530 3177539 16345.71 31362.29 341157.41 55318.04 101573.69 51095.07 82539.98 24823.35 39264.71 13022.48 41588.39 340830.28 21958.49 21099.09 25807.9 12381.82 20769.39 54230.23 9408.88 21512.15 19467.19 27278.28 12854.54 31887.4 Hydroxyaspergillic acid isomer 3835.86 2902.95 208450.75 224371.61 200313.33 690854.06 194756.17 171435.42 163695 1157409 190398.7 218644.38 140693.11 101655.04 7670101.5 148597.2 4300799.5 18124202 460373.47 305991.75 956167.44 170899.98 604826.69 2260690.75 59259.67 851390.5 68306.16 48117.08 224570.42 527583.38 46517.61 224691.62 1013022.19 248210.61 415147.75 11213477 2765910.75 5659898 hypoxanthine 0 189.17 958536.06 8291152.5 3973898.25 261369.12 625820.94 891913.81 1450621 5113162 5111781.5 3289198.25 1242342 84388.95 2301053.75 9858515 3292233.75 5569998 2059145.38 2589851 1102319.75 2630811.5 866603.75 374089.84 1127916.88 7827494.5 3366136.75 2977062.75 3249012.25 5646152.5 1738713.12 3879724.25 1472304.5 2429489.25 3289419.25 5128984 2324915.25 2968192 Imidazoleacetic acid 38771.32 882.33 144968.59 115192.15 107343.09 164273.44 66331.87 85589.59 27943.44 760777 383092.34 163748.92 212212.73 45462.28 14664.61 44330.57 27738.74 15609.32 24380.83 24474.06 78357.7 46493.72 11628.08 65725.84 34724.66 335366.75 28103.88 39733.75 63055.04 36114.56 14513.95 27028.59 15335.25 22603.48 67908.03 28270.25 25475.51 51411.86 Indole-3-acetaldoxime N-oxide 5197.25 6297.43 73012.41 86819.12 82247.75 66781.57 72109.11 176458.7 151741.42 51417.39 48550.85 84804.12 96909.72 140252.48 1050376.25 2706888.25 3384206.75 1219689.88 1628891.38 1810343.62 1654162.38 1059278.12 1803242.38 6005678.5 1097500.12 1435005.62 1588547.62 1872309.38 2694799.75 1453954.12 1157954.5 1196475.88 1298746.38 1610847.62 3110828.75 2527119 4512493.5 5154825 Indole-3-acetamide 4075.47 6480.51 105318.9 99288.22 60377.27 72696.59 98856.52 124616.68 106019.34 70501.96 116033.66 81651.05 111396.88 127927.88 631422.56 776988.44 939778.94 514487.25 330590.94 680941.31 960804 480816.72 647289.56 2082507.38 785784.44 381336.88 564916.12 832431.19 757381.31 626640.44 660605.44 720061.94 642201.56 1019104.69 1216310.12 994589.56 1678062.38 2009762 Isobutyryl carnitine 12419.58 5207.46 104638.59 58352.37 135022.98 387313.41 57366.53 53020.32 89444.85 280202.41 55879.23 109787.13 126951.84 1020152.44 13891.48 51756.22 21432.9 32375.62 17852.94 11439.28 34137.04 21266.26 45857.76 97489.69 11594.37 126923.81 9422.74 11894.65 11310.2 106181.06 95950.53 92509.96 65029.27 95514.44 101492.09 48127.34 7169.98 34965 kynurenine 477.26 1555.99 124879.41 70506.18 95213.12 90002.21 45529.11 66587.63 74683.25 96738.88 84898.78 51105.78 92086.26 77840.77 77198.46 124590.88 97490.97 96286.34 60214.25 97475.27 89218.59 145107.98 140243.27 92341.52 130770.05 178746.05 143316.55 124780.45 123776.35 81917.27 94272.06 110373.41 52159.62 30181.21 72314.21 95572.97 58309 82021.76 Lactose 8712.61 0 156714.3 305969.22 74227.97 70508.26 40306.01 274670.41 85405.99 114616.18 244190.2 59438.23 473165.53 28879.86 71275.12 715357.31 409567.25 180529.62 1008444.5 866062 79680.9 82053 51488.94 40286.61 43425.12 219109 129180.5 93716.91 62742.26 99844.25 58841.58 130221.03 69402.63 60504.91 101193.35 61230.78 31531.15 68564.21 L-Aspartyl-L-phenylalanine 571.16 0 194110.05 215918.56 176227.8 227285.45 156186.45 230458.38 149384.23 192331.86 217624.81 181340.62 215312.14 179694.62 23605.33 89384.8 70399.16 78691.11 72910.89 79102.26 26129.76 17339.99 34648.99 22080.14 31923.53 53325.21 60808.64 46329.92 40482.84 38636.42 51911.7 79122.32 34916.07 28100.37 57757.46 51125.99 25221.7 53906.8 L-Carnitine 236244.06 86065.78 13129755 22028590 17534470 16651045 9735124 15947363 24258630 61307756 30837738 18222242 29461584 16605137 3483866.75 7116516.5 8002598.5 7823280.5 17122926 7323724.5 11858928 12717581 8472207 9866514 6981177.5 35965996 4758996.5 5798335.5 5218228 11510884 7022801.5 8864104 3154724.75 5201602.5 7098571.5 9530561 2333506.25 12368853 Leu-Ala 3144.55 956.21 5998966 5914093.5 8619124 8690577 3831980 5966171.5 5673950.5 7539965.5 4287531 7472010 8947822 4765014 702134.06 4629736.5 3739590 2403245 1059400.5 3080406.25 1545726.88 2119509.25 2092851.5 2794374.25 2356309.25 7731794.5 3254762.75 4442020 3130164 2374794.25 2134220.25 3377989.25 3775200 5559559.5 5097647.5 7156000.5 2931294.75 5728293.5 Leu-Leu 4246.13 825.2 155041.25 161383.77 245212.75 1052838 180894.05 595426.94 148904.84 985892.44 711624.44 412313.91 482720.22 304707.34 38150.98 185099.92 335254.47 107451.29 824540.31 339368.47 16210.46 10900.5 16929.25 12107.42 23183.27 73316.91 26820.28 29259.93 24325.08 75485.04 27318.54 83013.18 17549.39 25143.7 81982.41 86275.35 19562.81 191306.2 Leu-Thr isomer 1227.12 376.69 242278.12 234724.56 285044.72 382558.38 151565.86 231268.11 192371.12 564111.81 211728.88 237831.88 725646 409074 335358.62 2061365.5 1424638.12 325132.88 1119276.25 2367535 304035.28 396969.75 417993.09 422544.12 532600 1140197.62 951258.5 1130594.38 445869.34 334099.28 358063.72 509687.59 558921.75 472573.66 1328991 1004410.25 366567.88 886546.81 Leu-Val 1269.29 1221.46 167142.61 549640.25 150966.5 76438.52 104462.97 436045.12 111779.51 140828.89 544172.44 110649.3 455520 40990.49 512179 2928812.25 1683300.38 1801840.62 5257672.5 3122659.25 312856.97 1014440 323671.72 244249.08 602595.5 1859587.12 378804.75 576688.12 624876.75 726486.19 581080.19 819910.25 230722.3 602811.19 1523276 1269905.88 586918.44 1551464.12 Linderanolide isomer 643418.06 1082972.75 20856962 19693446 40665932 31296496 11377597 13258264 22310658 22042626 9131139 29688728 12164160 19175694 1289229 1240608 798374.31 771238.81 1162711.12 1409897 1078771.88 1134688.12 691629.94 860003.19 1052352.25 931955.06 1250106.62 1220389.38 1226950.88 1030127 1120763.38 723791.19 1474143 804826.19 1576569 1989439.62 2406828.25 2368865.25 linolenylcarnitine 586.12 434.34 77851.9 35402.39 113137.16 209457.08 59481.14 27127.55 90021.88 93794.48 48541.17 82461.52 31916.43 251298.2 40232.4 274760.97 695974.31 356128.91 526194.56 66141.52 21938.52 21587.47 102396.9 39053.5 18092.29 50784.78 29508.42 37363.64 39729.38 431429.97 312566.12 749482.5 238045.48 31632.88 225160.3 10787.88 4377.07 8087.91 Linoleoyl carnitine C18:2 735.96 1197.4 428105.84 287398.59 671549.62 930280.94 374657.25 89130.43 386907.25 487582.38 184864 443966.09 122379.77 1178899.62 2317.9 1261919.5 4545998 942408 1444183.38 331351.06 145311.67 123207.54 465770.91 239802.94 74544.02 143808.02 122252.55 160673.39 169617.06 1294935.38 589320.31 2063979.12 966970.81 225957.86 772715.69 113232.1 58712.29 106500.62 linoleoyl carnitine C18:2 isomer 1052.35 2433.67 206260.08 196266.95 312301.69 472918.41 337869.19 111335.5 294513.22 328252.22 195988.02 288742.03 100766.74 422800.47 194374.42 469356.38 1040447.25 223255.98 375522.09 163265.55 259356.67 138871.36 327492.44 157174.47 93948.95 77886.13 83625.71 100856.5 104584.02 513250.41 347001.94 462001.5 1062488.25 247799.7 747110.31 71064.19 85334.66 108325.66 L-Pipecolic acid 21916.5 10197.82 708936.81 1558040.62 657590.44 874628.06 336082.16 1496938.38 639915.88 731772.94 2925270 552265.06 3541979.25 360759.38 200716.33 628013.69 653582.56 308148.22 1287985 1224527.38 140093.31 164140.19 168436.42 199564.52 220603.88 307810.72 566690.94 445135.34 427156.75 394326.97 350873.53 742168.31 552880.56 302490.41 455737.28 1008821.25 223728.05 475644.38 Lyso-PAF C-18 0 0 350068 174138.25 267970.62 391479.91 258919.39 114758.75 219441.88 346121.5 72892.74 173916.2 57464.66 244387.89 132080.27 86989.21 280372.66 91166.52 39769.61 84941.97 572037.69 283546.81 461226.59 183020.73 251498.92 100885.4 102202.51 139571.75 206184.73 61464.88 117885.16 198338.86 84050.71 75207.4 123858.97 79816.06 58795.27 87785.96 LysoPC(14:0) 0 365.17 542376.44 216331.08 369280.34 370268.75 285775.53 117287.87 222170.25 389703.72 98713.46 265410.69 68175.93 288382.66 75411.18 146187.69 239403.45 117615.49 156467.88 72387.53 819221.56 365680.97 533816.81 253877.05 277876.22 470772.38 304499.34 269412.66 574544.56 215012.62 199859.92 481578.25 238487.81 345967.22 354499.09 391266.84 324794.62 707410.19 LysoPC(16:0) 10078.5 4851.24 3139633.25 3619435 5772662.5 4755217.5 4531156.5 1223476.38 4160493 4617354.5 2321882 4527024.5 1495274 2867048.75 1194346.62 1680008.38 2811693 1554280.38 2933224.75 715635.5 12739880 3262410 6669980 3345295.25 3178796.75 5209605.5 2113025 2524777.5 5442887.5 1512091.62 1418479.38 5082689 2509155 2356483.25 3829633 5008041 3759463.75 6800744.5 LysoPC(18:0) 3284.99 723.63 1258694.88 592889.44 2486574.25 2866829.25 2040938 690566.88 1731898.88 1484016 546779.44 1423762 483442.5 1128536.38 1420391.88 1223695.62 2618049.25 1135146.12 2561639.5 505255.09 19254398 3548210.75 7532756.5 3065206 2888916.25 3193618 1529158.62 2133442.75 4263510.5 837995.19 1577452.12 5857576 2207507.25 1143609.12 1194272.38 3016760.75 1366579.38 2444629.25 LysoPC(18:1) 2044.53 0 17628822 21595090 21051614 19759534 14609635 4868911.5 12812000 17861144 7475974 17621916 4672525.5 14034235 630924.81 1269104.75 2599574 1238815.12 2667732.25 430869.62 5599384 2661434.5 4820052 1756011.5 1380301.88 3558377.25 1369183.5 2047193.62 3516481.25 883366.56 985726.81 4811807.5 1560764.12 998330.44 1542291.5 2572272.75 1387627.88 3320228 LysoPC(20:0) 0 3242.26 248453.17 118808.96 158510.69 264515.88 187734.83 78237.6 228460.08 269692.75 74413.74 240104.8 48089.18 246283.2 144545.73 107642.52 373638.12 148818.67 124853.31 98680.6 1075721.88 427601.91 655990.94 256440.75 316720.75 197683.75 96237.49 233879.88 350370.5 124331.24 164598.52 399919.75 121006 80848.73 86547.43 176504.2 83170.1 140080.5 LysoPC(20:1) 1136.38 0 65810.15 79608.83 104875.85 104176.63 78567.65 39365.52 93028 101339.93 57565.02 92632.23 49968 51128.18 39987.39 28090.72 48124.38 25108.29 104240.09 0 340138.97 94914.94 187844.61 97106.95 61736.86 75947.35 26135.96 35893.01 88523.88 14717.43 47592.55 158186 40960.61 26627.01 17372.66 67881 20585.72 40398.51 LysoPC(20:2) 0 0 132268.17 87859.69 114238.34 190243.95 80977.09 25918.45 107303.52 141227.11 56356.18 133625.58 39124.18 88271.56 9068.12 46133.99 121876.06 25759.44 156331.8 13034.7 233184.55 107994.74 222939.55 90477.06 51215.34 129041.79 58700.56 96406.23 196151.94 40068.81 53941.91 210291.33 61737.94 34697.97 34309.41 99388.01 33121.86 81134.74 LysoPC(20:3) 0 0 173557.08 250705.61 529148.75 328426.03 497804.84 482883.5 478597.5 346768.03 434561.28 551213.25 317725 221938.31 604339.31 392985.75 889779.31 428539.09 452711.91 391395.91 1785724 1463644.38 1480141.5 1238026.12 799516 1843510.38 1069147.38 1380131.25 1013496.75 1481718 1098255.62 986292.56 775349.19 1446197.62 1287820.88 1481308.12 1301880.62 2963674 LysoPC(20:4) 0 0 36320.58 26533.7 61342.47 46592.06 31168.18 11269.48 19078.38 39026.62 19323.91 38035.28 6868.92 18901.79 21355.9 81148.69 35408.28 15150.16 60274.75 10765.42 240551 152179.08 115730.26 46489.05 19789.77 301634.78 9537.82 32902.52 92192.77 43109.12 28468.93 125847.09 62379.76 56909.14 69451.82 88677.53 84751.61 167559.95 LysoPC(20:5) 0 0 104266.44 155264.7 322777.59 190027.19 106299.63 43015.09 90353.78 257506.73 72505.47 161736.23 28791.86 178075.2 0 5189.47 0 0 0 0 23450.67 15212.52 7985.59 0 0 52438.71 9125.81 0 5216.75 0 0 19862.93 6312.58 0 0 6631.31 5395.38 12950.34 LysoPC(22:0) 556.84 609.45 188405.45 165996.52 175124.75 139252.33 201905.2 97539.31 209777.77 175005.42 88168.63 173122.36 58823.47 180994.73 175157.94 129834.06 189741.06 143840.55 119251.78 216451.95 317089.28 354634.41 279338.69 174035.56 202538.83 209665.98 151870.3 253140.33 319209.12 156853.38 195045.12 176705.88 75707.59 67161.73 118674.23 120390.5 59144.91 100114.84 LysoPC(22:1) 0 9933.3 89788.26 46943 91824.56 106460.84 60830.97 48192.97 71197.38 88839.71 31875.67 88989.73 30477.06 68342.41 117210.69 44773.27 181616.42 79178.91 105426.31 56500.57 252054.45 197500.05 329092.84 163058.73 128640.41 152051.31 84464.5 132465.67 195386.11 92428.41 85956.74 248596.45 70867.57 39617.39 47565.14 95471.35 29199.26 82024.7 LysoPC(22:6) isomer 2 0 0 463578.78 248709.12 942603.75 458677.78 222360.33 121417.19 202017.56 973363.69 154694.02 386770.66 85100.62 454558.53 0 8623.15 11111.41 8980.49 4875.74 0 90098.6 62631.47 77672 9637.88 20271.31 107283.96 7379.7 30691.69 35686.73 10317.99 0 110519.96 28347.3 26410.23 33802.07 76642.51 30106.96 132409.33 LysoPC(24:0) 0 0 179499.31 123144.37 109470.97 129974.94 208629.95 85211.88 195687.08 214655.14 133503.36 161347.14 71843.11 150418.81 173631.03 140235.34 113527.46 116532.28 98968.5 221379.77 262530.78 340748.84 333207.47 179058.73 185437.45 207324.17 127026.09 233398.44 232208.7 156456.2 193388.44 113107.03 67901.15 72340.51 139234.92 98378.02 67226.98 88137.34 LysoPC(P-16:0) 0 0 783628.75 400922.66 1645026 6640668.5 650104.81 290638.41 849830.81 1036589.19 329457.78 616413.31 290282.53 868674.69 294660.91 571134.44 1504342.5 580825 2090759 257637.36 2276542.25 982438.94 2058895.12 721797.56 823875.5 964538.31 841503.19 802667.5 2272715.25 610863.06 424010.25 6107497.5 1044607.56 395844.09 470992.91 779621.81 314092.5 685820 LysoPC(P-18:0) 648.35 0 508749.22 184502.05 812047.19 1797341.12 370061.22 131090.95 360883.22 554855.94 123351.24 316724.62 104114.59 398794.78 91839.21 117503.88 283174.84 131937.08 208017.12 73632.43 700672.81 329506.28 722907.5 281046.47 252970.2 288715.66 157447.55 245985.95 583132.94 94028.71 147838.88 500799.25 321498.81 153031.7 141428.69 220709.86 88591.45 190502.27 LysoPC(P-18:1) 0 1598.79 161287.05 80753.84 267866.19 1289927.12 145623.25 53526.14 188295.7 167363.45 88120.31 132264.36 85438.07 141789.77 72982.45 156342.28 354863.66 116422.09 667381.69 7926.23 617567.56 273531.81 358923.53 242558.55 175767.14 277443.97 246922.55 173271.06 528338.69 147958.61 117141.81 1623523.62 254304.23 73524.27 73051.62 182716.61 59959.3 98708.04 LysoPE(18:1) 22261.99 0 218390.33 319596.47 239068.92 279879 422466.34 123819 229151.23 207137.11 131877.36 225073.83 77347.16 188116.36 37726.57 80049.38 87290.27 25484.27 59613.17 0 235235.08 52028.33 70730.05 96668.66 39822.47 128868.27 15037.98 8256.26 94580.84 52702.57 37472.67 171364.61 72560.09 52960.89 72022.16 49351.45 18283.02 63694.12 LysoPE(18:2) 0 0 2089874.5 3265649 2343578.25 2480197.25 1536041.38 834540.56 1380588.38 2172489 1006826.5 2427475.25 560162.94 1385097 29823.41 118240.68 59118.25 64460.92 36588.09 35244.67 193719.64 118192.34 98926.41 39236.51 45525.18 141901.27 51065.94 53608.44 97869.12 40407.6 34559.74 169315.42 94252.19 56385.89 69772.82 94627.46 88290.23 117150.62 LysoPE(20:0) 0 0 632390.88 399790.47 889209.5 1001201.44 521809.47 154029.92 514168.16 559556 193102.8 490821.66 199056.95 581688.44 240633.58 301289.72 807127 381816.09 878621.75 149638.89 3150390.75 637665.19 1715299 485119.97 594951.19 646210.81 316757.09 553901.69 1024853.25 267600.53 332416.12 2008239 397702.09 217264.45 328793.72 669514 325229.41 534397.5 LysoPE(22:1) 0 465.15 128329.46 85779.24 126932.75 120747.23 126960.98 38190.61 78706.55 93014.12 47484.23 109297.12 34328.12 107753.84 32302.84 39457.61 72804.63 29431.69 72249.89 40513.73 261547 93953.91 137955.16 83342.01 54250.66 63379.23 40456.36 66988.53 112231.2 29671.73 38455.86 149971.7 44772.33 25236.12 39555.24 78286.08 20609.62 56181.68 LysoPE(22:6) 1726.68 0 41369.23 29899.28 68837.61 39701.23 40338.41 36211.39 38027.38 70263.86 30456.71 45573.09 30710.74 34188.59 24849.73 22946.23 51423.75 24836.39 26831.39 32337.38 24423.31 0 8690.77 10349.68 2063.79 15118.88 0 6702.17 21514.07 12946.71 13939.08 32966.93 12018.17 25207.44 32492.63 33137.91 23589.37 23701.86 LysoPE(24:0) 0 0 20754.81 14741.58 10844.31 31430.26 37664.5 16038.92 22436.19 46686.36 8847.87 34733.52 9315.09 43712.61 29583.51 28399.65 45972.42 31246.58 18244.23 19489.68 99134.79 62844.78 75640.45 44166.83 38644.29 31023.74 18305.07 51803.38 43267.43 32968.13 18817.16 33188.74 18786.61 0 9720.44 28366.97 13635.3 22235.26 LysoPE(P-16:0) 0 0 497617.12 191851.92 920824.81 3309448.75 721111.44 198800.08 780795.25 699347.25 211037.7 609932.81 211362.08 701204.94 513829.03 557963.31 961464.25 576615 927941.69 263887.78 4917622.5 1425362.62 3472657 1119916.75 1244186.5 1371959.12 861528.5 1094324 2393073.75 593565.75 797673.31 2633270.75 1465798.38 1059500.25 946722.94 1332195.38 642337.12 1271175.12 Malonylcarnitine 392.31 500.48 467766.47 598534.69 971350.69 1018328.19 417381.88 608797.19 416778.53 930518.19 565063.25 682180.88 451359.5 227322.02 120602.29 497233.12 239819.92 358525.41 324538.38 275325.44 305476.03 258486.88 230250.44 221565.19 274737.66 1451205.38 242003.5 328368.25 112984.74 378203.59 189462.42 574842.88 103640.28 370548.12 623715.5 299357.72 69800.93 226895.73 Messagenin isomer 8605.03 42328.79 20387178 16658103 18286790 16462085 16129261 15720253 17873082 17452290 11670459 16453948 15435464 17764528 17848454 28181992 28073624 39752732 28365632 27137056 19822220 35211620 32788214 15886803 25124506 28773002 29856088 34288648 32817702 22921850 24948842 31441248 22905522 18670410 20114690 30850432 21223842 22082104 Metalaxyl isomer 6069.77 7917.35 59899.53 83907.45 45525.75 78002.09 32123.53 62039.88 56732.07 62239.02 49224.41 46221.39 52757.59 49902.66 16739.59 9698.83 13488.4 14725.13 15988.36 25887.55 23142.13 9003.22 17386.57 9551.05 11180.66 19445.85 24105.46 8686.37 13652.31 23500.93 21680.91 30030.86 18153.74 23103.08 14975.46 28675.39 14085.86 23964.58 methacholine 28398.36 24237.76 77529536 185393072 129291680 310031488 116215896 380271328 135522256 90145688 709448640 125326120 79607496 58775328 89725352 196128512 216723824 140899552 715142784 316078656 49712500 91163168 91224328 26261864 156700688 185648080 111821568 152587504 70400040 87369240 100707720 227104400 71097336 86122352 80499984 103272616 14202775 147754320 Methionine sulfoxide 0 0 983285.06 1694202 1391284.5 1087824.62 552917 1347311.62 767842.25 1359615.5 1502996.5 989190.19 1941313.12 817063.69 219932.58 1156650.5 1031409.94 828582.94 1438919.5 929893.31 380074.34 316839.72 383183.16 335858.47 206024.95 893685 753784.5 493134.12 470478.91 405323.28 272432.5 853349.44 300650.16 702240.56 1412550 1401184 1029352.81 1938185.5 Methylimidazoleacetic acid 2684.91 1277.65 3823031 4718348 4771790.5 5298981 1767412.12 3486070 2127237 8448745 2928483.75 4008879.25 5278024 1089878.88 4415918.5 34050816 8516249 15482587 6180112.5 16820018 8161206 1143136.62 941550.06 21451198 951897.5 42198652 1562254.38 1822277.62 464840.28 3399724.25 670529.5 3446323.25 7359141.5 25062856 25637136 2867612 5919392.5 5870202.5 Metronidazole isomer 828.74 0 121845.21 114573.85 149225.19 109586.84 90627.37 139957.69 132922.47 148196.31 118671.72 122188.44 110565.46 95342.88 15922.05 77926.69 81478.05 80769.33 67443.14 77474.37 24837.98 34347.88 12453.98 97925.6 14013.27 30184.63 45651.22 38048.16 60838.09 28290.39 33117.19 40788.42 41926.28 16081.29 78580.84 44171.92 25825.21 65984.58 Militarinone A 0 43173.41 66972.88 52503.23 151052.83 39013.64 60983.44 78478.88 105061.43 81023.74 62398.71 132696.05 51968.32 95748.95 215394.69 155260.36 193022.8 236690.06 64722.76 85335.73 521496.38 267301.12 140406.95 353926.75 123146.68 393743.03 121686.34 256233.92 464914.25 207314.08 124657.27 245745.55 174191.44 536106.81 313435 403205.03 392264.34 464103 Myristoylcarnitine C14:0 isomer 1 163558.19 487386.34 27046210 18393698 18499126 38845920 9540601 19239570 31865898 29961466 8158662.5 42302456 17190254 25541280 280760.88 319183.66 399597.16 278824.97 366365.25 345756.84 324265.72 431724.22 230085.08 342826.09 211230.67 278707.78 317456.66 347464.03 374818.22 255368.8 305780.78 354898.53 351401.22 308591.84 223902.8 371614.16 640790.06 697711.25 Myristoylcarnitine C14:0 isomer 2 0 805.08 195578.55 61699.99 215134.8 327071.12 113865.48 48536.61 195331.94 238262.25 113078.53 205632.98 44051.04 583689.25 165859.08 639022.06 1557302.38 305064.53 294654.06 136729.33 121423.77 130036.31 259582.8 183439.62 67127.93 146178.62 58644.06 80313.51 117211.23 768930.19 202937.95 850506.81 610791.19 118588.73 522309.53 35781.83 32618.9 45568.5 N1-Methyl-4-pyridone-3-carboxamide 1428.48 1874.1 1071148.88 132258.47 922451.69 1363263.12 891778.81 312057.03 244435.94 9542872 1126308.25 1849762.12 307413.16 836744 199552.12 393289.41 382885.78 332716.22 129623.1 97253.93 2502239.25 251488.61 625139.25 690419.75 1255680.12 1065899.25 337300.78 378617.53 449097.28 1017204.44 850528.31 1124999.25 692156 1023770.44 1728557.62 1358649.88 547842 994225 N5-(4-Methoxybenzyl)glutamine 814.79 138.28 13814225 4909713 12621264 40776084 2747480.25 1469071.5 3505298.75 31668554 646497.31 21015750 29979488 20207002 15614.74 405534.5 64131.76 77887.35 30152.58 16467.08 318713.66 649962.44 205181.58 1245899.12 406390.5 2751079.25 201899.83 522363.16 198782.38 59760.25 65619.82 97068.77 244870.75 149888.11 25142.04 225361.52 71606.05 122095.79 n5-Iminoethyl-l-ornithine 860.67 569.71 72899296 64997908 81481792 63046736 48609580 108831336 37061036 66328416 126429928 61931892 22534486 7605142 1932922.62 7777469.5 2885269.25 7789893.5 7910060 5320306 3344240.75 10016975 3266979 7699486.5 4465533.5 23963162 6146705.5 6286892 1757283 4180593 8917065 21997522 1529728.5 4317356.5 9070372 3219497.25 1131916.62 2011804.38 N-Acetylhistamine 638.5 1248.08 77081968 67997112 50555476 50544316 25529760 61765884 39002404 53196320 70128720 38270784 82726144 26689478 3850246.25 9155007 4699785.5 8105160 15003995 11230351 3663132.75 4194042 4466865 1770208.5 4819715 6397729.5 5809574 5218888.5 2897066.75 3589287.25 3829078.75 4191605.25 6958002.5 5347952 10054753 4965314 2278043.5 1875644 N-acetyl-histidine 0 0 1453844.12 2364629.75 1772719.62 857979 556412.69 1189028.62 750087.69 2594006.25 2398053 1492128.62 1241410.12 557539.31 588458.44 579138 510408.41 976539 946072.31 880938.81 1028675.44 406043.16 466300.88 1794361.12 408641.5 835154.5 593823 670969.06 567652.38 604466.31 406317.84 1088209.38 479314.41 521500.16 1172792.5 1726368.5 710486.69 1846492.62 N-Acetyl-L-arginine 13266.4 6171.57 2875585 5267390 3446636.75 2024820.88 1842942 3408354.75 2990739 6567815.5 9559449 5591530 4463383.5 1788017 4692475 3963511.25 3721385.25 12026184 6824018.5 4884300 4087747 4820942 1436250 1035820.06 2947381.75 3882213 10344363 7710200 9898117 8928708 7615529.5 11282165 3702470.75 5422898.5 13420895 20113084 6177154.5 16587397 N-acetyl-ornithine 7405.04 2080.96 2261280.5 1530300 2110082.75 1990337 1619611.5 4054064.75 2532851.75 3361061 2745799 2649398.5 4483172 1875406 312049.22 1222050.5 1754755.38 1110174.62 1236873.5 882952.5 2096435 1267279.88 1558783.62 1350411.62 1265096.38 2459393.75 2415713 2150956.25 1542525.88 1172775.5 1409589.62 3686609.25 1750060.5 1507676.12 1987462.38 2879484.75 1460444 1663331.88 NAD 0 0 2213172.75 11848320 3026006.75 3416974.75 2543631.25 12508195 3359654.75 2358408.75 23735034 3521874.75 11589223 1596249.12 874027.31 2688333.25 1979728.88 1701779.62 5407840 5531712.5 527144.69 1385161.88 628875.44 276526.88 959179.81 3048246 3457392.75 3287310.75 2002763.38 2525520.25 2532386.5 4429938.5 2876572 3645600.75 6801484 6308398.5 2725244.5 7136344.5 N-Alpha-acetyllysine 16393.45 5601.51 6015685.5 11719023 4560856.5 4490162 4272981.5 11441611 6858147.5 9236763 13879884 17475448 16618683 6496910 3419494 11439207 10387583 11023801 15838524 10863389 2089678.62 3455134.25 1349133.38 985724 3030403.25 5042138.5 16820120 13872491 11731349 8664933 12638809 21355832 21296026 15096153 34440816 45100660 19394606 26803600 Neocnidilide isomer 1691964.12 2839812.25 1480899.62 1222950.62 1001333.25 1548069.62 1682142 1587272 1712174.88 1850023.88 1721604.62 1640059.62 1381681 1681878.62 1150246 1746571.38 1285121.88 1382933.88 1271616.38 1545310.38 3846044.25 1930306.12 1796708.12 2337871 2151310.25 1659495 1963503.62 1810509.38 1943376 1677363.62 2034744.88 1526497 2299359.75 1668587 1658334.88 1685503.62 2497466.75 1725612 n-ethyl-d-serine isomer 5889.46 2796.62 2220473 2875057.75 1826488.62 1916310.88 2302257 3478691.25 1708172.62 1982323.62 4881104.5 1710837.12 4070336.75 1332132 295424.22 759375.56 354817.88 330131.94 1168336.88 1449674.5 812948.31 691925.5 1080214.62 1110947.88 451405 1647943.88 611774.25 970537.69 576021.44 1154844.38 942247 553796 554998.19 405296.53 1196897.5 914615.94 595545.38 1509763.88 Netilmicin isomer 0 17175.04 12018189 14815589 12460801 12400469 5790790.5 9143148 6762988 12540345 10004051 6494707.5 11532403 7631018.5 1335648.88 3133284.25 4183770.75 3280476 7589360.5 5503841.5 1385793.38 1042325.19 1222202.38 1088989 1309199.5 3084698 1657111.5 1885489 1346866.12 1682789.38 1072568.12 3843138.25 1448040.12 1124304.88 2007476.12 3876813.25 1367188.88 2894869 nicotinamide 27348.63 37557.06 135750.45 253713.88 300177.09 172123.33 351673.62 308767.38 213041 304162.62 518383.03 388931.41 1325702.75 161060.55 720192.5 626123.31 947460.94 1202467.5 1207535.38 595101.75 536691.94 600492.19 601268.44 205803 622262.12 1188453.5 968008.69 1024727.69 847759 1503573.38 812544.31 1207356.25 387180.41 675355.25 572012.06 1932916.12 403170.97 888055.44 NN-dimethylarginine 2106.84 453.47 1310398.12 3211021.75 1382394.88 1507294.62 695017.19 2054954.5 1027397.56 3646089 4237329.5 897026.69 2874515.25 818148.75 398706.5 2190429 1911325.88 670269.94 2746824 2309707.25 703109.69 333862.38 469537.03 315137.88 352938.91 1070401.12 434774.47 381126.72 580177.5 539419.75 618981.94 682914.75 674753.19 466496.22 724833.56 892388.94 457064.66 608264.44 N-N-N-Trimethyl-Histidine 9519.69 2044.94 148428.78 165814.48 265653.47 159480.14 135404.17 142508.33 141088.88 262274.34 164760.17 154238.89 139414.11 138969.3 52504.7 126376.88 122192.18 132225.86 163011.42 132397.75 43878.92 26632.3 30929.44 70625.48 36656.42 48482.04 27259.78 32773.75 24715.16 43452.9 66031.07 121657.16 48212.23 27601.99 50446.31 32400.1 23876.71 85776.79 N-Oleoyl Glycine isomer 41404.37 204224.92 204221.38 1170152.38 203825.7 278889.22 2159042.5 258578.64 431354.84 3061129 757834.19 723909.31 217690.12 879359.25 72318.73 82193.52 169674.53 97022.3 104687.84 134926.11 1426063 126354.71 94847.72 90468.16 116027.97 98769.29 104746.95 133446.2 164562.92 97370.3 60671.93 122825.12 142426.72 93676.96 80998.23 127899.75 207240.8 159405.98 N-Palmitoyl tyrosine 1562.52 7765.15 3964924 2883085.75 3399806.25 6541084 1820279 1892354 4199445 6294918.5 1296403.62 5497530 2167979.25 3636734 103759.52 131379.17 344663.81 102460.29 131678.95 103795.93 78688.6 145308.3 120718.12 73698.05 98902.09 121270 99270.07 132931.23 109807.49 41445.69 61284.86 116541.6 57154.32 189134.25 182572 274774.28 205928.56 240102.8 O-(hydroxytetradecadienoyl)-L-carnitine 5849.65 1916.01 99382.23 177665.11 271773.22 156631.86 83807.65 66769.57 214346.89 215685.95 254516.62 313782.66 69959.12 175958.06 119218.88 108403.09 106230.51 148677.31 126015.23 173438.73 59970.66 55232.38 102443.48 72215.45 85136.07 89454.41 72630.16 103194.23 90348.56 167877.64 297924.84 244863.88 249780 90097.66 254185.08 55954.89 154247.14 144015.27 O-adipoyl-L-carnitine 1759.96 593.14 137995.75 878559.5 906783.25 664587.19 227794.69 244156.69 620699.81 1567366.12 316176.41 1348054.5 433021.16 251974.64 26127.23 401373.59 94025.04 224515.38 26230.16 19739.73 88615.51 144845.45 89362.98 190076.39 45870.41 1098782.12 14372.34 41378.68 24937.36 703019 427590.47 197888.89 51342.56 86557.8 392903.09 12537.91 10611.21 19705.41 Octanoylcarnitine 9105.77 6177.81 13509.78 18071.29 75200.59 45614.21 19919.08 11975.33 44466.55 121165.66 61356.49 119443.71 28325.26 290535.19 13173.53 42353.42 20309.3 15557.15 17553.77 25234.19 19125.44 15207.76 33701.73 48915.36 12009.01 19099.38 5697.03 4750.63 18428.8 123679.49 78181.59 101758.2 73223.84 33261.13 123169.6 8106.26 6905.88 5484.01 Oleamide 32512.71 48280.02 45812212 34995004 30104602 33497450 32169134 40636436 57874460 32094090 43209424 37029856 31931246 77677288 781266624 1602482560 1750258048 1461147136 2659554048 1755581440 92646200 165135760 241673472 52862368 176052752 137596080 683158528 508130464 317770144 434326880 787462976 1078248576 193969744 111724544 110616904 173719792 96564632 92935720 Oleoyl Ethanolamide 24286.22 44522.05 23060416 16247107 19250854 19634666 11129317 8347010 13285108 26130288 37073264 23599610 11566693 16725263 1894054.88 8805099 22477302 3220852.75 1772188.62 2291383 499560.66 1685002.62 1684400.12 726759.44 733179.19 602646.94 665941.69 803813.94 1141305.12 1611530.62 685556 2333562.5 5020230.5 2207648.75 1001725.5 1771121.38 760597.75 1003239.81 Oleoyl Ethyl Amide isomer 59678.1 0 2135604 1360823.25 896440.56 1699090.38 2279381.75 1919964 2901056.75 1010962.56 1036812.19 1028804.5 1809668.62 5863736 21694672 42737780 68513056 34339584 51172624 42751288 11349628 8698842 19701062 6593634.5 26619274 4127940.75 25298630 24865120 10771441 18661162 37576932 34726028 17640154 10089137 7288622 7314530.5 6879498 5667499.5 Oleoylcarnitine 2597.16 646.52 647961.44 644142.06 1230248.38 1272340.5 387208.75 236188.88 676730.25 547187.69 348783.41 572256.44 208937.86 1653459.62 1435146.5 6143371.5 19014922 2311377.75 1904205.62 1204855.5 276596.84 626373.75 855418.06 463632.91 287099 454280.78 229335.14 377770.59 448058.75 2360668.75 531602.25 1995267.38 1190642 923891.81 851957.56 456317.03 276371.62 399876.66 Oleoylcarnitine isomer 1 1818.97 1810.32 268625.47 296232.47 486097.91 601338.44 355926.28 166772.06 399485.16 315099.22 251330 314766.28 143995.36 650067.25 1057370.12 3452143.25 9196608 1001152.19 697168.94 562039.31 381623.09 595248.19 776087.31 373317.72 261083.33 261984.17 212020.42 291051.34 414226.66 1382168.38 528916.12 840244.31 1275407.38 1001861 789225.69 156335.48 247526.38 217680.95 ornithine 2006.5 2499.6 454830.53 72631.16 903915.25 1978091.5 335256.28 148233.02 114838.59 435024.25 193674.05 350358.72 246919.62 444359.38 39680.75 98558.68 164883.56 65490.04 109280.79 115108.19 587360.38 115325.98 839374.75 1414508.88 111094.26 216874.19 152811.23 135685.94 167459.08 138880.14 187781.19 512391.12 442077.47 106424.34 114528.96 251493.86 74626.23 183329.45 O-succinylcarnitine 951.16 627.62 1409036.12 2021892.62 2360705.25 1932819.12 1339252.88 1580489.12 1605682.62 1970833 1223146.88 2390078.25 2627031.25 1307200.62 713508.75 3523645.75 2271353.25 2786824.75 1032224.69 1426608.5 792062.69 1002832.69 762055 621226.56 893704.56 3772757.75 379455.84 943143 487791.97 1917897 1273798.38 1745478.88 244228.45 656116.75 1488948.88 362559.75 208339.36 435620.75 Oxiracetam isomer 23407.05 5085.05 2210641.25 5464553.5 2803947 1890154.62 2573174.25 3675077 2473336.25 3667367 12780211 3724118 5375980 1418607.62 2107620.75 7812444.5 4536195.5 3449276.25 11447568 9768607 1535424.5 2652742.25 1732122 1497778.12 1361062.5 6311691.5 4347061.5 3088182.75 2295362.25 4265690.5 1780831 4959382.5 1295448 2533818.75 1644546.62 3886972.25 4018392.25 4145486.75 Palmitic amide 46602.92 5430.71 147088.61 191172.17 181950.42 126877.55 120526.29 64736.82 118115.91 212857.83 138289.17 161290.39 103374.79 144059.8 57549.87 79200.42 105077.54 114905.79 359610.91 224767.62 79760.12 88839.66 118537.81 42792.07 94226.48 100641.6 477788.09 333628.78 144277.33 288306.28 296506.19 515402.84 2433504 1994285.38 928703.94 1797184.88 582832.25 708903.06 palmitoleoylcarnitine C16:1 isomer 1 2459.66 6792.77 110111.57 120873.77 214600.75 338177.12 234156.73 87080.54 231875.64 219059.64 136039.3 233910.17 94696.1 366569.25 150254.11 307640.06 752572.81 194503.67 243844.05 72943.07 146986.98 96388.34 218737.33 121046.18 45703.79 88591.16 59243.39 74033.13 68777.95 545864 428382.41 390983.78 1121862.88 236874.56 1016339.69 56690.99 54704.5 65481.45 palmitoyl carnitine C16:0 isomer 1 6336.62 17632.02 142956.66 265840.53 417472.84 400518.5 262956.16 143622.34 244238.56 208198.5 140858.77 222477.88 66930.3 438033.59 1249111.5 4432726.5 11064532 1091033.75 598449.94 570344.94 390272.25 968828.81 909693 488398.59 440818.25 385587.72 288013.97 348724.59 573498.62 1156098.75 522320.12 818193.19 1373117.38 1339431.12 1020679.81 319190.91 314319.72 298273.56 Palmitoyl Serinol 3281.12 61028.22 207409.56 131255.27 84531.57 170682.77 151209.2 230863.31 168501.45 166580.05 283848.84 207774.62 161757.86 281524.88 463696.5 971805.5 2060892.88 1830054.5 5385227 2511007.25 119497.37 200909.7 340217.62 161222.27 232210.2 543226.94 425679.41 398226.41 509495.34 1352327.5 340515.59 1463604 493889.22 587078.31 244112.7 558698.69 274695.25 350210.5 Pargyline 454.95 252.38 73509.69 105508.65 34322.62 33635.15 57824.93 55059.58 39839.23 82851.53 89540.12 51636.08 101397.85 28847.58 26292.02 161168.06 20324.23 61362.93 144868.69 76504.88 26201.95 19408.13 23651.21 17274.56 17766.82 115056.4 16820.63 35158.28 52645.1 37526.55 24086.16 30486.22 9686.72 35495.29 60761.2 78047.98 42718.55 73816.21 PC(16:0/14:0) 0 0 0 3364.85 0 0 10728.24 0 1921.23 7025.67 0 7868.94 0 0 28135.67 21267.61 41128.96 45557.77 64697.13 75783.6 159970.7 109388.3 69078.48 154456.33 200040.75 250512.17 58924.87 105671.96 86560.23 152343.39 57245.75 102627.16 31724.19 24862.43 19332.66 188761.12 52066.03 73495.59 PC(16:0/15:0) 0 0 0 0 0 0 3200.2 0 0 0 0 0 0 0 4660.58 3497.86 16464 8304.62 17314.26 16609.56 56010.32 28048.48 16102.68 31684.24 30517.79 48385.7 8377.75 19785.21 22529.56 34941.36 14677.99 52258.62 5238.94 1778.84 4855.9 38481.81 11924.44 11354.06 PC(16:0/16:1) 0 0 7444.31 63164.62 24853.75 53281.22 74821.11 4872.39 25053.27 51707.45 5065.5 57797.32 0 7587.62 44590.81 86026.66 126889.3 78663.3 153064.44 105830.76 486726.59 190562.31 271337.53 236907 306942.12 673500 94004.4 172018.27 159101.14 221473.31 177832.98 352611.88 96146.74 126856.25 68209.91 255700.17 108353.88 98387.88 PC(16:0/22:6) 0 0 0 14373.31 0 3925.32 15739.51 0 0 15980.21 0 15352.67 0 6689.7 229145.75 238883.61 509329.25 367432 275606.97 241044.17 83736.66 44438.47 77745.28 30508.31 22886.27 137628.14 145839.27 277461.03 184547.56 224225.88 241828.83 683787.69 37002.6 72186.04 19333.32 39516.97 40069.67 8888.93 PC(18:0/18:2) 0 0 9570.51 116739.44 49317.06 105716.57 327837.62 15854.97 49246.85 172298.92 4392.08 173508.08 0 12807.42 570460.31 614243.31 1698488.38 544555.31 59241.59 0 1718138 308734.25 429703.84 325550.31 715613.5 1561068.38 206998.86 398538.97 548874.5 67748.45 409275.84 1579541.5 160267.88 413485.28 119239.44 243229.73 230495.52 76583.04 PC(18:1/18:2) 0 0 16639.15 426049.47 107565.34 191858.88 420524.5 31105.8 78056.86 392104.88 8848.53 385116.12 0 11111.88 150975.19 816134.69 631470.25 456317.84 371873.22 499480.41 823121.19 204865.89 348272.72 305737.28 75352.45 1496106.88 276129.16 311066.31 374909.72 349287.09 489966.28 963701 122465.79 327269.12 91105.66 220177.25 177343.38 73601.96 PC(18:2/15:0) 0 0 0 53598.44 8636.68 21779.67 57935.16 5031.14 10681.04 31369.39 0 22971.76 0 7751.77 246248.95 384474.41 87890.01 114459.5 97272.7 197819.05 309430.88 589528.44 450843.66 54461.95 108477.28 209099.23 292715.44 217021.83 298495.62 201044.98 338543.16 369957.66 212174.58 101619.62 86486.97 237790.95 97117.22 34478.19 PC(18:2/16:0) 0 0 65055.84 536291.69 360153 578589.06 860476.69 71417.09 224621.2 785784 34404.63 796128.94 2445.05 79571.85 235647.89 778300 1119900 640840.31 949131.69 565881.81 4702422.5 870294.56 1265291.88 1046853.81 646054.75 3909356 403451.16 662611.88 1339399.62 653505.75 681000.31 1586912.5 470626 1312718.38 725389.06 1169011.62 1023989.81 551577.19 PC(20:4/18:0) 0 0 0 6312.63 0 5298.61 13255.73 0 0 6879.81 2019.62 6323.45 0 0 335677 1143159.75 749117 807906.5 692135.44 547478.31 433990.16 224626.19 294712.53 114155.16 20721.35 690350.06 486933.75 688105.06 1150130.12 725628.69 923642.44 1696543.88 85777.72 128301.48 30486.41 68093.4 75761.93 17649.83 PC(28:0) 0 0 113587.5 751550.31 144294.88 196476.39 1153055.62 362299.47 203056.92 464399.25 160603.89 429588.66 15136.03 308989.09 1373306.62 1851963.62 505203.62 1224828.12 1107003.12 1566417 648311.81 1686023 876936 284435.88 840797.5 1066672.38 6942352 4522814.5 3484420.75 3477628 3837963 2207999 6968865.5 4956530.5 3797717 7095284.5 6388186.5 2828977 PC(30:1) 0 0 7955.77 268170.28 12022.97 13348.65 120087.62 32329.93 31724.12 53909.18 11607.59 56149.89 2344.27 41812.42 131005.94 401117.66 67324.34 238688.02 178313.12 180570.75 29297.63 243298.02 65012.88 13800.61 12150.31 199451.06 443787.5 288627.03 292439.34 240436.17 289045.59 189185.44 522279.16 348928.78 115914.55 353606.75 117750.73 91885.02 PE(16:0/18:2) 0 0 5601.28 479415.25 60797.49 34129.44 180690.56 45614.38 26537.81 60709.22 11116.78 56562.19 0 141095.86 482041.53 1228630.88 186198.5 610298.94 254607.64 550263.81 161502.72 371455.88 215403.75 13991.63 112087.69 181722.5 808814.06 372224 902152.44 489866.84 461422.34 84345.21 893962.44 309073.62 199256.88 636718.19 442586.16 187778.42 PE(16:0/22:6) 0 0 2229.39 0 8149.69 0 0 0 0 1784.46 0 0 0 0 75439.34 0 37656.5 0 0 16830.79 26284.31 116837.15 87278.16 5212.92 27851.3 67927.97 145767.56 158270.7 102543.84 96052.48 156849.92 36925.75 85853.96 76563.75 48665.43 274095.12 34617.04 6777.52 PE(17:1/18:2) 0 0 0 17911.5 3431.39 0 16729.22 0 0 4434.73 0 5728.75 0 13736.19 18030.72 37517.23 3327.6 35960.7 0 89879.5 11231.93 60487.33 49235.16 3768.05 10238.33 94488.55 325520.25 325809.75 153191.06 14627.62 77038.04 50672.98 1809624.88 619666.19 22117.05 234221.12 89255.88 147299.69 PE(18:1/16:0) 0 0 3485.56 129351.98 13032.04 8513.12 57555.19 12989.91 14099.37 35266.67 9730.22 22728.39 1541.89 19759.76 206249.86 417810.41 184629.45 223414.2 96343.2 264319.69 116533.68 469746.88 207706.48 42831.1 75233.18 146984.7 241084.3 151455.66 190238.2 236642.2 297875.47 230179.7 210825.94 99616.06 90266.38 162515.39 57851.92 30118.91 PE(20:4/16:0) 0 0 0 256107.38 101311.26 14334.54 32350.98 6094.95 2249.34 7483.74 0 13203.72 0 85034.38 789295.69 1093076.38 301838.53 607154.75 109308.24 808578.56 122382.5 604809 293344.84 9683.93 149428.19 222828.25 1192265 983018.69 1160193 699096.81 735237.69 451166.75 654071.69 623547.44 350925 1725222.38 615231.25 266360.06 PE(20:4/18:0) 0 0 0 4371.68 7368.25 0 8685.69 0 0 3455.02 2686.48 0 0 8028.19 341487.16 271191.28 120796 156628.81 70094.63 142132.08 237255.48 1068136.75 811428.44 33563.27 168969.41 405819.78 464913.12 415020.25 800147.56 503122.75 651444.31 600643.25 315584.72 96295.25 89050.16 340287.69 94812.54 28535.43 PE(20:4/19:0) 0 0 30464.97 562127.31 165749.73 241619.81 462318.34 47448.1 105569.44 489672.34 14070.96 488969.59 2325.68 19453.89 940435 2235329.5 1916440 1772991.62 1610677.12 1424663.5 1314128.75 334004.91 590046 414009.53 128630.71 2269462.75 1007952.94 1432901.38 2005216.62 1498136.62 1884596.62 3366203.25 333273.97 532005.88 221892.83 347828.69 433380.84 148651.89 PE(P-16:0/20:4) 0 0 0 25637.47 30152.89 12722.39 8629.2 0 2675.79 3475.03 1831.87 4168.39 0 59171.98 640145.06 785162.31 150252.8 472324.09 360615.97 284395.09 636495.19 1549540 1593578.5 134522.08 454056.25 1007841.5 1234832 1066953.38 1822070 1016071.81 1763638.62 1237132.38 782478.19 418191.97 378563.41 860268.06 236725.8 163829.17 PE(P-16:0/22:6) 0 0 0 0 16881.43 8682.58 0 0 0 0 0 0 0 17691.85 237391.55 275941.44 55998.39 100736.75 25993.63 91448.8 122883.25 372170.22 484050.41 27731.62 161466.33 220218.12 454256.16 570137.31 396893.41 322822 579367.06 170734.48 232481.2 109960.88 79767.25 188538 47791.75 24145.89 PE(P-18:0/20:4) 0 1829.76 0 6932.94 12692.25 0 4992.83 0 0 0 0 0 0 0 244886.06 281308.62 52567.41 232668.45 140916.48 134494.56 275616.78 1077612.12 1058196.38 42446.5 228564.55 463357.25 774625.44 716264.25 1175333.75 564444.44 1146227.12 581081.75 595133.19 302504.41 293549.78 401280.47 172603.25 75090.64 PE(P-18:1/20:4) 0 0 0 10567.23 33151.33 7819.71 3340.39 0 0 0 0 1453.81 0 25672.3 430301.34 333558.06 101185.27 490817.78 154008.08 213189.45 276881.84 1081672.25 1087036.12 65939.81 310932.81 596848.44 803704.69 736831 1334293.12 735687.19 801251.81 788935.5 532243.25 254230.31 175203.7 468850.25 130525.94 74559.26 PE(P-18:1/22:6) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 81243.75 56454.33 0 79709.89 0 51586.31 39604.77 135801.98 132481.95 0 46491.02 64098.54 98133.68 130249.43 122343.54 125913.63 152734.75 48387.51 49948.33 21562.16 25457.08 60487.29 5633.34 0 PE(P-19:1/18:0) 0 0 0 5651.71 16826.55 40074 60202.13 1999.17 14118.65 27926.46 0 38211.38 0 0 16052 65564.18 135723.23 85827.07 156418.55 71108.84 294458.03 109882.49 173491.95 126916.62 79331.04 459271.28 102319.04 101662.91 197872.45 123496.7 97026.96 405856.78 85144.13 104885.56 52715.23 89427.82 56757.81 33701.27 PE(P-35:0) 0 0 0 6149.03 0 4506.13 12361.88 0 0 3655.82 0 0 0 0 5718.61 9937.21 12359.66 10693.13 34070.75 16325.28 100313.15 42435.77 50708.11 50949.92 29272.29 94124.91 18947.95 27587.48 27734.44 46821.35 14948.5 66197.41 5681.11 2127.31 2644.73 41346.44 2472.99 8967.48 pemoline isomer 1558.05 648.6 44833.41 53133.45 24883.63 43031.87 47155.88 68797.99 48359.48 29948.78 58651.67 11206.57 31527.35 8873.94 39476.73 16046.89 58173.69 32924.37 93426.84 10102.53 47783 153328.11 86815.5 154167.86 104061.15 123387.02 13336.16 45226.16 44272.3 31473.01 25543.45 20917.13 40541.49 30009.31 22695.42 45853.83 37533.23 23132.72 PG (34:1) 0 0 0 0 0 0 2423.67 0 0 0 0 0 0 14198.93 129179.43 44900.45 62258.11 54069.98 0 93194.9 51211.11 182419.25 229181.56 9596.17 69207.77 124622.69 202546.8 235998.75 186092.75 188262.02 238994.48 198693.52 76062.68 58876.28 35567.2 90884.19 20834.88 15332.44 PG(16:0/18:0) 0 0 1653.28 0 11183.15 6361.83 0 0 2254.15 1744.29 0 0 2091.82 25209.19 230304.81 270025.84 62891.86 27853.52 67857.73 147425.45 121181.55 505690.75 524824.5 28007.18 126941 313413.78 359182.38 466558.09 615556.81 382399.28 578814.19 457252.59 232745.95 106418.85 85680.8 248282.3 52651.12 30829.37 Phenylalanine isomer 2505.39 1859.13 1121073.5 1030529 687044.31 946876.56 502103.09 950778 512938 647441.94 760185.81 575774.56 1499905.38 492800 7689.23 80363.66 39642.52 54041.73 105172.07 105957.88 18917.83 17110.7 36872.12 9879.92 8121.41 105896.07 40365.32 59829.86 28352.84 37937.29 17196.73 87932.41 18781.85 38962.18 87779.4 107971.31 17260.08 71039.02 Phosphorylcholine 316.48 0 26312.24 7652.49 12954.66 85740.7 19811.86 7572.3 30134.34 61620.05 31320.64 41186.1 18681.44 25262.27 4050.32 32291.7 45683.17 29592.64 16082.27 13367.63 13523.83 2772.29 6059.7 7431.3 4090.45 18704.55 32505.15 57068.14 24066.19 43069.36 73935.74 108907.24 107048.02 83528.81 203527.42 258255.75 168877.05 327599.12 pirbuterol isomer 5441.6 3101.14 624366.31 640414.25 400694.38 1880527.62 486369.25 349794.5 293401.91 2560118.75 504913.53 584145.31 429008.53 257912.67 10126097 172312.73 4972754 26388594 575852.81 369572.47 920616.5 152093.19 559532.5 2284400.25 39938.01 958226.06 39528.39 24316.28 223069.58 548482.44 32877.01 225711.88 1229702.88 360171.16 594919.19 16446301 3645293 7616834 Pivaloylacetonitrile isomer 1804.35 1883.02 223726.77 328881.03 267976.09 158459.97 200965.39 357032.88 210211.64 110203.94 413620.25 206087.08 77332.28 39518.42 13745.22 31636.12 18404.1 35830.89 47303.54 32091.19 6498.3 30976.79 5714.33 14594.5 11274 20213.21 32516.38 17317.92 19589.67 17000.54 30851.9 77995.85 27440.7 35888.18 59160.59 63236.56 26047.82 49019.27 Pro-Ile 1940.23 611.76 4749765 2244756.25 2977883.25 20458186 4135742.75 1563830.38 997951.19 12905473 1817388 2165718 1093701.62 1447594.62 27025770 457316.72 8980823 54685552 1613762.12 542712.62 3615486 1098648.75 1515410.62 20080530 318306.97 17543864 77659.22 137696.11 341620.09 752077.5 106561.79 310059.91 1149345.25 487187.34 740714.56 31515622 8894209 13885840 Pro-Leu 2033.58 1306.13 2112510 1252542.12 2025341.12 8757731 2761438.75 878270.69 743479.56 6021597.5 1084863.88 1362924.38 724610.44 885703.94 22163758 1340274.5 6528426.5 44376724 1923389.38 889592.69 3479124.25 1350213.88 1317787.62 13231609 443026.88 11186588 143284.08 192512.39 454115.25 929915.69 169958.64 302294.22 1023086.19 506054.28 895369.75 18704240 6094692 9302856 proline betaine 2688.89 1443.63 5119638 3542887 10904264 3853757.25 3099032 2936982.25 2309697.25 87143160 1777623.88 19782152 3792236 1802444 795799.31 4525324.5 4680260.5 1887472 1676378.12 1304019.88 3258670.75 6662764.5 3482681.75 2808753.75 2764015.75 13705973 820137.94 7195422 6681342 5411409.5 1798310.88 2242037.25 534118.19 2815166 4766891.5 1810062.38 1539706.38 2436268.75 propenoyl carnitine isomer 1 2799.86 757.37 742634.5 922790.5 1335046.88 803212.19 406405.16 746251.19 459322.78 558031.25 955145 533351.38 496976.16 255628.38 1566.12 31605.55 12132.63 9691.18 17074.08 31471.29 0 2722.92 2099.74 3502.28 2380.01 7564.3 5057.48 6418.14 2751.3 0 12984.76 10376.03 12641.34 7726.3 10695.42 14607.43 2426.27 25679.17 Propionyl-L-carnitine isomer 2 2270.35 1052.96 2495206.75 2815166.25 3206335.25 2559795.25 2481443.75 3331421 2894715.25 1146612.62 3067516 2586899 573843.5 397627.78 108406.93 359718.72 505375.25 264487.91 640668.75 352859.62 81795.06 142344.48 125370.38 164616.52 202433.2 467057.66 500145.25 240285.45 157412.33 193914.39 192773.3 469174.66 133057.17 118096.16 254936.86 188769.58 77159.59 156710.38 Pro-Thr 1163.3 499.95 174729.36 130884.62 149870.44 174452.38 75386.19 136248.59 77696.3 128762.23 140971.88 82451.38 159040.3 81483.53 37444.89 116332.06 91051.16 71403.45 173238.11 117653.12 50213.61 50689.33 65100.25 57345.11 56292.47 60201.72 72474.07 76985.93 59536.74 57029.89 60156.48 96555.27 72508.55 47681.7 97794.73 63937.04 52431.8 40880.4 Pro-Val 3434.15 2627.29 2871873 3390599.25 3207894 2398994.25 2313014.75 2981504 2575707.75 1750815.88 3379430.25 2334063.75 1258848.88 723120.25 1152339.12 6618998.5 4551710.5 4330748.5 5251225.5 4141422.75 622723.31 3008684.25 749836.19 681249.81 1807448.88 3798253.25 807020.94 1289778.62 1767718.5 1723614.38 1447731.12 1301897.12 671978.31 1618707.38 3418708.75 2185552.25 858238.69 2835649.25 Pyroglutamine 9385.05 2935.06 412853.12 848229.69 448026.53 251894.11 480332.72 702670.5 367536.66 1743027.62 679850 681383.75 790707.19 194266.39 100904.62 596681.5 401699.72 472545.09 987949.56 588935.75 452459.53 2965134.75 803123.69 366871.22 916071.94 1672093.88 282505.28 389147 414262.03 544311.44 308521.72 358012.38 79834.18 354797.22 744408.69 667180.5 323401.75 1012214 Retinaldehyde isomer 22020.84 51247.4 1158237.62 784035 1362494.88 1652663 697681.94 630936.62 1018099.31 1258917.62 492592.59 1322081.88 635858.44 967363.69 143901.75 160715.14 279372.59 173774.92 278368.69 280547.88 438061.09 125076.66 175299.23 97763.38 168761.89 158650.36 174937.83 155784.45 166371.17 155649.28 163934.2 283244 195072.2 152465.17 271352.78 232238.3 142393.05 306128.38 Retinoic Acid 42073.43 76748.62 937549.31 615278.44 897249 1213849.5 785170.06 786041.75 764621.19 1366669.62 639472 1037344.56 635141.12 839321.44 433643.22 438198.5 991675.75 726338.69 775036.5 683416.19 3743552 751952.06 659695.25 327730.56 655050.69 522149 612747.94 584783.19 756887.31 509118.72 756912.75 1149006.12 713786.19 415879.03 556204.56 663749.56 606942.38 599132.69 riboflavin 0 0 141493.81 219498.05 120396.25 138969.05 59624.6 200770.05 120680.07 582602.31 326290.09 97549.28 312851.41 60518.05 88071.09 167766.3 176749.12 184576.95 1199282.62 389574.16 88949.69 56185.88 85545.27 25509.36 89728.73 225470.12 295840.62 134055.59 132522.16 95949.8 78081.59 316107.41 254191.81 161252.62 151647.17 212441.62 62364.48 140367.33 Saccharopine 613.51 311.88 445075.22 546954.88 401706.28 455488.47 297964.25 475408.34 329438.69 361177.12 445772.03 337611.78 776859.25 315096.16 11590.4 186993.5 60099.27 76030.59 151905.14 153794.19 39167.49 55327.35 52433.83 20867.31 25826.98 177525.5 103942.22 70647.38 71610.34 56690.86 55363.71 82544.4 32487.34 42080.89 95636.65 113262.75 51219.06 82261.75 Saringosterol isomer 2860.5 12371.34 315910656 226819632 118779480 205303104 171333296 181610064 190528128 164135760 187846848 193012432 235699280 266599312 67520472 125500744 100246552 143116528 108614144 92673184 61682192 50852892 78052704 46044148 74645424 70699120 74545336 86792272 75324808 70108920 57001428 118367072 65833824 64878060 69990424 103110400 49927052 71486280 Ser-Leu isomer 2254.33 662.33 371875.38 476812.75 327802.88 483182.38 416842.59 729018.75 370103 401081.12 1069738.62 402251.5 405586.84 204387.58 1229928 9287408 5284397.5 628201.75 8485960 12340048 495153.16 918222.56 216617.55 842509.56 446316.12 863322.94 313011.38 976403.5 538645.69 824568.69 616256.88 805778 807798.25 477031.88 3425254.75 562299 282034.81 723334 SM(d18:1/14:0) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10077.93 24978.27 6430.21 0 28394.06 63189.48 34292.19 30775.62 10024.46 40828.38 15096.47 24224.35 17468.6 30245.11 15930.26 9221.2 1284.35 6070.23 13349.86 7452.31 7521.06 19856.45 7778.78 SM(d18:1/16:0) 0 0 8555.33 0 5888.63 6691.95 18830.55 0 17247.51 0 0 13992.72 0 8668.54 72910.99 65921.72 108512.34 71570.53 43473.11 105513.5 244353.36 280011.53 154158.67 86134.93 119238.02 74270.61 113195.28 108929.66 127691.65 77973.32 117335.99 49623.49 52814.08 49372.17 61195.97 35829.23 95273.31 57994.64 Sphinganine 0 1228.6 2911132.25 2590896.75 2072573.62 2138455.75 2766342.25 1963394.88 3053647.25 2929503.25 2175391 1926395 2616565.75 4995636.5 30849576 60281680 57456896 59516028 104466176 76690312 3706318 8835736 8407601 3269239.25 7817646.5 7923194.5 17760888 22177688 11633224 19938240 27896682 35087944 13088213 10558655 6044209.5 28043754 13481499 15680748 Sphingosine 40031.2 17756.26 32467982 26170062 18818944 22407242 24067862 29218358 41731220 21581974 30200304 25890904 19963410 64660036 694364480 1390281600 1515226752 1247618816 2157041408 1480678400 75429888 141580080 204556080 45229004 144469504 111819640 599054272 450956800 282918304 371997472 710503936 911951168 173320656 96353640 92955208 147760400 82952648 77932840 sphingosine(d20:1) 62890.62 22689.97 1847341.5 1275277.62 635279.75 1301015.62 2062914.88 1606047.62 2560619.25 763968.75 818833.5 829827.19 1285639.25 6040102.5 24744118 46729580 74057824 37724428 52770828 47405868 11645761 9202155 21431854 6836462 27494048 4348344.5 29556474 28771862 12098375 20359998 41882912 38002044 19735770 10914787 7789321.5 7391803.5 7522238 5848566 Stearamide 38946.09 87119.3 5349416 3641542 3005582.75 4645367.5 9175710 4176971 4638948.5 6480190.5 3150883.25 4169629.25 4531782.5 4693203.5 1011832.81 1557380.5 1286790 1171866.12 1582764 2755842 980954.69 1900370.62 1376993 461259.84 1357869.88 1046058.94 17371184 10965254 6528314 4770987.5 5622768 5886490.5 33389986 29985712 13840372 20601120 9764207 11218671 stearoylcarnitine isomer 9919.63 20309.9 100572.56 150120.38 152570.58 204896 236398.83 105772.66 163062.19 131842.64 96150.62 120913.41 72126.73 250290.86 992160.44 2008122.62 4407564 672428.62 549286.62 736675.31 429210.97 571461.25 655885.69 381209.34 507752.75 581004.19 183888.02 337977.06 413698.88 749098.56 646878.56 667724.38 710751.81 688995.62 618274 222185.11 166329.98 232287.86 Taurocyamine 0 0 429954.75 496819.97 283754.66 229033.06 168215.2 228050.55 150857.81 480896 139343.08 315491.84 233845.8 55566.89 33746.97 217421.64 110836.43 96937.09 95375.31 132600.12 269099.56 235280.81 151948.11 153268.95 106719.34 979469.75 159991.42 186033.7 399244.91 206910.58 51220.89 168616.14 28909.78 189445.73 165512.86 256524.42 218254 513058.25 tetradecadienoylcarnitine isomer 2 5282.32 2100.05 151498.08 259758.86 540782.94 456062.41 158000.86 92721.51 307392 406012.12 268288.06 394299.09 105689.09 1051328.5 25636.31 143033.03 126567.66 138870.8 80659.23 43664.1 54484.71 27287.13 100971.94 61238.04 22163.54 63686.08 19233.88 34691.27 57142.33 313758.28 449120.91 423523.78 909481.31 147648.81 793341.31 18340.6 7385.9 30558.27 thymine 614.74 1286.73 183791.86 1466056.5 618979.75 72083.09 366995.91 264245.59 217692.92 1355305.5 929178 639718.56 321391.53 98825.5 620515 1327622.88 671355.38 682103.5 1263259.12 1017203.81 281639.22 526476 140406.06 160096.94 178150.92 1168772.12 475047.53 542188.44 678079.06 880277 295078.62 539154.19 310452.09 603518.69 635541.81 864024.5 455539.5 703279.5 Tiglylcarnitine 5181.02 8025.29 459508.75 348886.78 334150.03 485017.72 350270.28 383529.38 293402.16 301941.94 374167.59 323417.31 369826.75 244736.81 26184.24 34392.63 27689.96 30767.33 54493.82 38001.88 30753.23 21756.88 27951.45 16167.83 31734.35 52955.91 19425.09 15458.66 25671.87 21692.13 29548.06 11749.27 24939.17 19804.12 42304.79 25932.9 19167.18 29495.74 trans-Dehydroandrosterone isomer 74890.82 156739.05 791903.5 575759 615675.94 638396.69 570665.69 619349.06 706470.69 731359.5 554232.94 643003.69 651912.69 673786.81 431634.09 479583.91 484665.25 651136.75 535288.25 563330.06 461719.41 556122.94 558105.75 375346.16 583209.81 582145.31 674101.69 693099.25 608353 520267.09 488859.59 577638.19 519581.75 413111.25 457157.22 533273.94 502824.47 516694.25 Tridecanoyl carnitine 4575.45 2470.24 148982.5 127305.01 268019.25 198231.81 133152.39 105368.41 158806.98 226554.94 163681.94 152997.86 85776.09 399788.5 35053.66 89806.03 107122.47 103692.98 94463.45 70348.19 55748.36 51191.67 83782.12 30398.38 45367.91 50304.98 39282.62 48920.11 49908.47 169965.17 182430.27 208184.73 310544.59 95922.31 316170.97 43538 37069.22 48817.35 Triethanolamine 782.25 9381.52 844395.31 65919.02 54550.74 59875.77 47054.4 36498.18 38687.58 78688.75 77785.8 75444.23 53739.52 195948.92 15416.32 25842.15 35471.86 279171.41 50927.69 146172.61 26829.27 263268.66 54812.37 20825.57 24066.06 66385.95 27593.94 19648.9 34451.04 24320.92 40737.23 85436.18 42516.08 1108527.12 281893.53 34920.98 138614.42 86436.26 Trimethyllysine 497.96 483.2 5707156 4199963 4289905.5 3416925.75 1630743 3503811 1792954.12 3456108.75 3965769.75 2584486 4054018.75 2342636 344014.91 2197385 817203.31 622860.44 877804 1451677 294766.5 233351.55 390840.16 149098.52 463576.03 390905.53 1240381.62 823478.94 888479 310703.28 502381.12 269123.25 806861.06 1505238.62 1972437.38 1568093.38 1692756.38 1995737.12 VaL-Tyr 1017.56 347.33 1391732.12 1883697.5 1891465.12 1566754.62 1369530.5 2238333.25 1591585.62 763633.19 2016210.62 1545653 454106.59 331498.47 12929.23 96190.59 57287.12 54580.76 100530.02 77792.2 20054.36 17887.29 19845.82 10995.42 22162.31 82141.48 32863.15 27354.62 24538.96 18025.32 14430.05 26864.79 18741.91 25079.8 37696.69 58394.29 20362.19 44227.64 Val-Val isomer 1537.58 233.02 415496.53 600863.31 573598.94 1587924.62 229483.25 625114.38 240391.83 2482823.5 688064.31 479690.41 1797706.5 860159.44 334239.47 983977.69 1685437.38 189736.95 1529534 1601452 1162787.12 1244819.88 1451834.38 1946614.5 2758004.75 4750507.5 2660381 3195511.75 936461 1024137.06 999430 1235477.62 1742450 1526561.12 1879907.12 2571086.75 846518.69 2221204.25 Xanthurenic acid 1082.6 0 374029.97 101484.38 333303.5 750968.69 115394.28 146100.98 102007.01 464310.66 176972.2 264734.94 3040760 444117.25 5321.06 178251.05 169699.06 173020.2 751352.19 154809.34 50573.97 163277.14 57320.5 186104.55 186954.89 531847.69 145938.2 188455.83 63252.99 114275.62 47954.26 53762.14 18580.39 52674.81 16461.21 43262.03 28283.69 39961.52 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name (2E)-7-carboxyhept-2-enoylcarnitine 13-epi-12-oxo Phytodienoic Acid 13-OxoODE isomer 2 15beta-Hydroxydesogestrel isomer 15-deoxy-delta-12-14-PGJ2 17-phenyl-trinor-PGE2 isomer 1-hydroxy-2-acetamidofluorene isomer 1-Methyladenosine 1-Methylguanine 2-Aminooctanoic acid 2-Phenylbutyric acid 3-Acetylacetanilide isomer 3-Hydroxyhexadecanoylcarnitine 3-hydroxyoctadecanoylcarnitine 3-hydroxyoleoylcarnitine 3-hydroxypalmitoleoylcarnitine 3-hydroxytetradecanoylcarnitine 3-ketosphingosine isomer 3-Methoxytyramine 4_8 Dimethylnonanoyl carnitine 4-Guanidinobutanoic acid 4-Hydroxyisoleucine isomer 1 4-Hydroxyisoleucine isomer 2 4-Phenoxypyrimidine isomer 5-(Benzyloxy)-2-sulfanylphenol isomer 5-Methylcytidine 5-Methylcytosine 6beta-Hydroxytestosterone isomer 6-Keto-decanoylcarnitine 7-dehydrocholesterol 7-ketocholesterol 8-Amino-7-oxononanoic acid Acetyl-DL-Valine isomer adenosine ADP-ribose alpha-curcumene alpha-Linolenoyl Ethanolamide Amyrone isomer Androstenedione Anserine arachidoyl carnitine C20:0 Arborinine isomer Arg Ala Benzyl butyl phthalate Butyryl-L-carnitine C19:4 C20:7 C21:5 C21:6 Calcitriol Canrenone CDP-choline ceramide(d18:1/16:0) ceramide(d18:1/18:0) ceramide-dihydro (d18:0/16:0) citrulline CMP Coscinalactone isomer creatine Creatinine cytosine DAG(34:3) DAG(34:4) DAG(36:4) DAG(36:5) DAG(38:5) decadienoylcarnitine Decanoyl-L-carnitine decenoylcarnitine Diaminopimelic acid Dihydroceramide C2 Dimethylglycine DL-Pipecolic acid dodecanoylcarnitine dodecenoylcarnitine Dulcin ethyl serine isomer Formimino-L-glutamic acid Formylglutathione Gabaculine Galaxolide isomer gamma-Butyrobetaine Glaucasterol isomer Gln-Ala Gln-Glu Glu-Ala Glutarylcarnitine Glycerophosphocholine glycolithocholic acid Glycyl-L-tyrosine Glycylproline Heptadecanoyl carnitine Heptaethylene glycol isomer Heptyl p-hydroxybenzoate hexadecadienoyl carnitine C16:2 isomer 2 Hexaethylene glycol hexanoyl carnitine hippuric acid isomer histidine Homocitrulline Homomethionine isomer Homostachydrine Hydroxyaspergillic acid isomer hypoxanthine Imidazoleacetic acid Indole-3-acetaldoxime N-oxide Indole-3-acetamide Isobutyryl carnitine kynurenine Lactose L-Aspartyl-L-phenylalanine L-Carnitine Leu-Ala Leu-Leu Leu-Thr isomer Leu-Val Linderanolide isomer linolenylcarnitine Linoleoyl carnitine C18:2 linoleoyl carnitine C18:2 isomer L-Pipecolic acid Lyso-PAF C-18 LysoPC(14:0) LysoPC(16:0) LysoPC(18:0) LysoPC(18:1) LysoPC(20:0) LysoPC(20:1) LysoPC(20:2) LysoPC(20:3) LysoPC(20:4) LysoPC(20:5) LysoPC(22:0) LysoPC(22:1) LysoPC(22:6) isomer 2 LysoPC(24:0) LysoPC(P-16:0) LysoPC(P-18:0) LysoPC(P-18:1) LysoPE(18:1) LysoPE(18:2) LysoPE(20:0) LysoPE(22:1) LysoPE(22:6) LysoPE(24:0) LysoPE(P-16:0) Malonylcarnitine Messagenin isomer Metalaxyl isomer methacholine Methionine sulfoxide Methylimidazoleacetic acid Metronidazole isomer Militarinone A Myristoylcarnitine C14:0 isomer 1 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-acetyl-ornithine NAD N-Alpha-acetyllysine Neocnidilide isomer n-ethyl-d-serine isomer Netilmicin isomer nicotinamide NN-dimethylarginine N-N-N-Trimethyl-Histidine N-Oleoyl Glycine isomer N-Palmitoyl tyrosine O-(hydroxytetradecadienoyl)-L-carnitine O-adipoyl-L-carnitine Octanoylcarnitine Oleamide Oleoyl Ethanolamide Oleoyl Ethyl Amide isomer Oleoylcarnitine Oleoylcarnitine isomer 1 ornithine O-succinylcarnitine Oxiracetam isomer Palmitic amide palmitoleoylcarnitine C16:1 isomer 1 palmitoyl carnitine C16:0 isomer 1 Palmitoyl Serinol Pargyline PC(16:0/14:0) PC(16:0/15:0) PC(16:0/16:1) PC(16:0/22:6) PC(18:0/18:2) PC(18:1/18:2) PC(18:2/15:0) PC(18:2/16:0) PC(20:4/18:0) PC(28:0) PC(30:1) PE(16:0/18:2) PE(16:0/22:6) PE(17:1/18:2) PE(18:1/16:0) PE(20:4/16:0) PE(20:4/18:0) PE(20:4/19:0) PE(P-16:0/20:4) PE(P-16:0/22:6) PE(P-18:0/20:4) PE(P-18:1/20:4) PE(P-18:1/22:6) PE(P-19:1/18:0) PE(P-35:0) pemoline isomer PG (34:1) PG(16:0/18:0) Phenylalanine isomer Phosphorylcholine pirbuterol isomer Pivaloylacetonitrile isomer Pro-Ile Pro-Leu proline betaine propenoyl carnitine isomer 1 Propionyl-L-carnitine isomer 2 Pro-Thr Pro-Val Pyroglutamine Retinaldehyde isomer Retinoic Acid riboflavin Saccharopine Saringosterol isomer Ser-Leu isomer SM(d18:1/14:0) SM(d18:1/16:0) Sphinganine Sphingosine sphingosine(d20:1) Stearamide stearoylcarnitine isomer Taurocyamine tetradecadienoylcarnitine isomer 2 thymine Tiglylcarnitine trans-Dehydroandrosterone isomer Tridecanoyl carnitine Triethanolamine Trimethyllysine VaL-Tyr Val-Val isomer Xanthurenic acid METABOLITES_END #END