#METABOLOMICS WORKBENCH jravilap_20250728_115741 DATATRACK_ID:6222 STUDY_ID:ST004093 ANALYSIS_ID:AN006783 PROJECT_ID:PR002571 VERSION 1 CREATED_ON August 5, 2025, 2:01 pm #PROJECT PR:PROJECT_TITLE Metabolite profiling of Ankrd55-/- TH17 Cells PR:PROJECT_SUMMARY Genome-wide association studies (GWAS) have linked the locus encoding Ankyrin PR:PROJECT_SUMMARY Repeat Domain 55 (ANKRD55) with numerous autoimmune diseases; however, its PR:PROJECT_SUMMARY biological function and role in inflammation are unclear. Here, we demonstrate PR:PROJECT_SUMMARY that Ankrd55-deficient mice are protected from T cell-mediated colitis but are PR:PROJECT_SUMMARY more susceptible to Citrobacter rodentium infection. Mechanistically, Ankrd55 PR:PROJECT_SUMMARY deletion impairs CD4+ T cell proliferation and reduces effector cytokine PR:PROJECT_SUMMARY production in T helper 17 (TH17) cells in a cell-intrinsic manner. ANKRD55 is PR:PROJECT_SUMMARY associated with mitochondria, and its loss is associated with impaired PR:PROJECT_SUMMARY mitochondrial respiration and activation of the LKB1 pathway. Consistently, PR:PROJECT_SUMMARY IL-17 production can be rescued by the deletion of LKB1 in Ankrd55-deficient T PR:PROJECT_SUMMARY cells. Altogether, our study implicates the protein ANKRD55 as a functional PR:PROJECT_SUMMARY modulator of T cell metabolism that directly impacts TH17 responses, PR:PROJECT_SUMMARY highlighting it as a potential target across multiple autoimmune diseases. PR:INSTITUTE Broad Institute of MIT and Harvard PR:LAST_NAME Xavier PR:FIRST_NAME Ramnik PR:ADDRESS 415 Main Street PR:EMAIL rxavier@broadinstitute.org PR:PHONE +1 (617) 714-7379 PR:PROJECT_COMMENTS Jinjin Xu, Lingjia Kong, Elizabeth A. Creasey, Sneha Rath, Lei Deng, Julian PR:PROJECT_COMMENTS Avila-Pacheco, Chenhao Li, Blayne A. Oliver, Tyler Dao, Angela R. Shih, Mark J. PR:PROJECT_COMMENTS Daly, Alex K. Shalek, Clary B. Clish, Daniel B. Graham, Jacques Deguine #STUDY ST:STUDY_TITLE Autoimmune Disease Risk Gene ANKRD55 Promotes T Cell Proliferation and Th17 2 ST:STUDY_TITLE Effector Function Through Metabolic Modulation ST:STUDY_TYPE TH17 Cell cultures ST:STUDY_SUMMARY ANKRD55, a gene linked to various autoimmune diseases through Genome-wide ST:STUDY_SUMMARY association studies (GWAS), plays a critical role in T cell function and ST:STUDY_SUMMARY inflammation. This study shows that Ankrd55-deficient mice are protected from T ST:STUDY_SUMMARY cell-mediated colitis but more vulnerable to Citrobacter rodentium infection, ST:STUDY_SUMMARY due to impaired CD4⁺ T cell proliferation and reduced TH17 cytokine ST:STUDY_SUMMARY production. To define the alterations in cellular metabolism caused by a ST:STUDY_SUMMARY Ankrd55-/- mutation in TH17 cells, we applied four metabolic profiling methods ST:STUDY_SUMMARY to in vitro differentiated TH17 cells. We found nucleotides were elevated in ST:STUDY_SUMMARY Ankrd55-/- compared to WT TH17 cells, with one-carbon units’ provider-folate ST:STUDY_SUMMARY (10-formyl-THF) being enriched. This was in accordance with the upregulated ST:STUDY_SUMMARY expression of enzymes in the SGOC pathway observed in Ankrd55-/- cells. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Xavier ST:FIRST_NAME Ramnik ST:ADDRESS 415 Main Street ST:EMAIL rxavier@broadinstitute.org ST:PHONE +1 (617) 714-7379 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 SU:CELL_STRAIN_DETAILS Naïve CD4+ T cells from either wild-type or Ankrd55-deficient C57BL/6 animals #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 - PREFA01 Sample source:T-cells | Genotype:NA | Treatment:QC-drift_correction RAW_FILE_NAME(C8-POS)=B0000c_XAV_JinJin_TH17_CP-PREFA01; RAW_FILE_NAME(HILIC-POS)=B0000k_XAV_Jinjin_TH17_HP-PREFA01; RAW_FILE_NAME(C18-NEG)=B0000g_XAV_Jinjin_TH17_CN-PREFA01; RAW_FILE_NAME(HILIC-NEG)=B0000e_XAV_Jinjin_TH17_HN-PREFA01 SUBJECT_SAMPLE_FACTORS - PREFB01 Sample source:T-cells | Genotype:NA | Treatment:QC-pooled_ref RAW_FILE_NAME(C8-POS)=B0000d_XAV_JinJin_TH17_CP-PREFB01; RAW_FILE_NAME(HILIC-POS)=B0000l_XAV_Jinjin_TH17_HP-PREFB01; RAW_FILE_NAME(C18-NEG)=B0000h_XAV_Jinjin_TH17_CN-PREFB01; RAW_FILE_NAME(HILIC-NEG)=B0000f_XAV_Jinjin_TH17_HN-PREFB01 SUBJECT_SAMPLE_FACTORS - 7 Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 RAW_FILE_NAME(C8-POS)=B00001_XAV_JinJin_TH17_CP-Th17n_WT-1; RAW_FILE_NAME(HILIC-POS)=B0001_XAV_Jinjin_TH17_HP-7; RAW_FILE_NAME(C18-NEG)=B0001_XAV_Jinjin_TH17_CN-7; RAW_FILE_NAME(HILIC-NEG)=B0001_XAV_Jinjin_TH17_HN-7 SUBJECT_SAMPLE_FACTORS - 2 Sample source:T-cells | Genotype:WT | Treatment:No added cytokines RAW_FILE_NAME(C8-POS)=B00002_XAV_JinJin_TH17_CP-Th0_WT-2; RAW_FILE_NAME(HILIC-POS)=B0002_XAV_Jinjin_TH17_HP-2; RAW_FILE_NAME(C18-NEG)=B0002_XAV_Jinjin_TH17_CN-2; RAW_FILE_NAME(HILIC-NEG)=B0002_XAV_Jinjin_TH17_HN-2 SUBJECT_SAMPLE_FACTORS - 3 Sample source:T-cells | Genotype:WT | Treatment:No added cytokines RAW_FILE_NAME(C8-POS)=B00003_XAV_JinJin_TH17_CP-Th0_WT-3; RAW_FILE_NAME(HILIC-POS)=B0003_XAV_Jinjin_TH17_HP-3; RAW_FILE_NAME(C18-NEG)=B0003_XAV_Jinjin_TH17_CN-3; RAW_FILE_NAME(HILIC-NEG)=B0003_XAV_Jinjin_TH17_HN-3 SUBJECT_SAMPLE_FACTORS - 5 Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines RAW_FILE_NAME(C8-POS)=B00004_XAV_JinJin_TH17_CP-Th0_KO-2; RAW_FILE_NAME(HILIC-POS)=B0004_XAV_Jinjin_TH17_HP-5; RAW_FILE_NAME(C18-NEG)=B0004_XAV_Jinjin_TH17_CN-5; RAW_FILE_NAME(HILIC-NEG)=B0004_XAV_Jinjin_TH17_HN-5 SUBJECT_SAMPLE_FACTORS - 9 Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 RAW_FILE_NAME(C8-POS)=B00005_XAV_JinJin_TH17_CP-Th17n_WT-3; RAW_FILE_NAME(HILIC-POS)=B0005_XAV_Jinjin_TH17_HP-9; RAW_FILE_NAME(C18-NEG)=B0005_XAV_Jinjin_TH17_CN-9; RAW_FILE_NAME(HILIC-NEG)=B0005_XAV_Jinjin_TH17_HN-9 SUBJECT_SAMPLE_FACTORS - 8 Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 RAW_FILE_NAME(C8-POS)=B00006_XAV_JinJin_TH17_CP-Th17n_WT-2; RAW_FILE_NAME(HILIC-POS)=B0006_XAV_Jinjin_TH17_HP-8; RAW_FILE_NAME(C18-NEG)=B0006_XAV_Jinjin_TH17_CN-8; RAW_FILE_NAME(HILIC-NEG)=B0006_XAV_Jinjin_TH17_HN-8 SUBJECT_SAMPLE_FACTORS - 4 Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines RAW_FILE_NAME(C8-POS)=B00007_XAV_JinJin_TH17_CP-Th0_KO-1; RAW_FILE_NAME(HILIC-POS)=B0007_XAV_Jinjin_TH17_HP-4; RAW_FILE_NAME(C18-NEG)=B0007_XAV_Jinjin_TH17_CN-4; RAW_FILE_NAME(HILIC-NEG)=B0007_XAV_Jinjin_TH17_HN-4 SUBJECT_SAMPLE_FACTORS - 6 Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines RAW_FILE_NAME(C8-POS)=B00008_XAV_JinJin_TH17_CP-Th0_KO-3; RAW_FILE_NAME(HILIC-POS)=B0008_XAV_Jinjin_TH17_HP-6; RAW_FILE_NAME(C18-NEG)=B0008_XAV_Jinjin_TH17_CN-6; RAW_FILE_NAME(HILIC-NEG)=B0008_XAV_Jinjin_TH17_HN-6 SUBJECT_SAMPLE_FACTORS - 12 Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 RAW_FILE_NAME(C8-POS)=B00009_XAV_JinJin_TH17_CP-Th17n_KO-3; RAW_FILE_NAME(HILIC-POS)=B0009_XAV_Jinjin_TH17_HP-12; RAW_FILE_NAME(C18-NEG)=B0009_XAV_Jinjin_TH17_CN-12; RAW_FILE_NAME(HILIC-NEG)=B0009_XAV_Jinjin_TH17_HN-12 SUBJECT_SAMPLE_FACTORS - 1 Sample source:T-cells | Genotype:WT | Treatment:No added cytokines RAW_FILE_NAME(C8-POS)=B00010_XAV_JinJin_TH17_CP-Th0_WT-1; RAW_FILE_NAME(HILIC-POS)=B0010_XAV_Jinjin_TH17_HP-1; RAW_FILE_NAME(C18-NEG)=B0010_XAV_Jinjin_TH17_CN-1; RAW_FILE_NAME(HILIC-NEG)=B0010_XAV_Jinjin_TH17_HN-1 SUBJECT_SAMPLE_FACTORS - 10 Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 RAW_FILE_NAME(C8-POS)=B00011_XAV_JinJin_TH17_CP-Th17n_KO-1; RAW_FILE_NAME(HILIC-POS)=B0011_XAV_Jinjin_TH17_HP-10; RAW_FILE_NAME(C18-NEG)=B0011_XAV_Jinjin_TH17_CN-10; RAW_FILE_NAME(HILIC-NEG)=B0011_XAV_Jinjin_TH17_HN-10 SUBJECT_SAMPLE_FACTORS - 11 Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 RAW_FILE_NAME(C8-POS)=B00012_XAV_JinJin_TH17_CP-Th17n_KO-2; RAW_FILE_NAME(HILIC-POS)=B0012_XAV_Jinjin_TH17_HP-11; RAW_FILE_NAME(C18-NEG)=B0012_XAV_Jinjin_TH17_CN-11; RAW_FILE_NAME(HILIC-NEG)=B0012_XAV_Jinjin_TH17_HN-11 SUBJECT_SAMPLE_FACTORS - PREFA02 Sample source:T-cells | Genotype:NA | Treatment:QC-drift_correction RAW_FILE_NAME(C8-POS)=B0012a_XAV_JinJin_TH17_CP-PREFA02; RAW_FILE_NAME(HILIC-POS)=B0012a_XAV_Jinjin_TH17_HP-PREFA02; RAW_FILE_NAME(C18-NEG)=B0012a_XAV_Jinjin_TH17_CN-PREFA02; RAW_FILE_NAME(HILIC-NEG)=B0012a_XAV_Jinjin_TH17_HN-PREFA02 SUBJECT_SAMPLE_FACTORS - PREFB02 Sample source:T-cells | Genotype:NA | Treatment:QC-pooled_ref RAW_FILE_NAME(C8-POS)=B0012b_XAV_JinJin_TH17_CP-PREFB02; RAW_FILE_NAME(HILIC-POS)=B0012b_XAV_Jinjin_TH17_HP-PREFB02; RAW_FILE_NAME(C18-NEG)=B0012b_XAV_Jinjin_TH17_CN-PREFB02; RAW_FILE_NAME(HILIC-NEG)=B0012b_XAV_Jinjin_TH17_HN-PREFB02 #COLLECTION CO:COLLECTION_SUMMARY Three biological replicates were generated for each WT and Ankrd55-/- cell CO:COLLECTION_SUMMARY lines. Naïve CD4+ T cells from either wild-type or Ankrd55-/- C57BL/6 animals CO:COLLECTION_SUMMARY were isolated by using EasySep Mouse Naïve CD4+ T Cell isolation Kit (STEMCELL CO:COLLECTION_SUMMARY technologies, Vancouver Canada) and 1 million/mL of cells was cultured in 2 CO:COLLECTION_SUMMARY μg/mL anti-CD3/anti-CD28-coated 96-well plates under different cytokine CO:COLLECTION_SUMMARY conditions for 3 days. Cells were harvested on day 3 and pellets were CO:COLLECTION_SUMMARY snap-frozen and preserved at -80C until extraction. A polar extract was prepared CO:COLLECTION_SUMMARY using 1,800,000 cells extracted in 80% methanol, while a lipid extract was CO:COLLECTION_SUMMARY obtained from 600,000 cells using 100% isopropanol. The cleared extracts were CO:COLLECTION_SUMMARY analyzed with a combination of four previously described liquid chromatography CO:COLLECTION_SUMMARY high-resolution mass spectrometry (LC-MS) methods. The polar methanol extract CO:COLLECTION_SUMMARY was analyzed using the HILIC-pos (10 μL), HILIC-neg (30 μL), and C18-neg (30 CO:COLLECTION_SUMMARY μL) methods, which target polar metabolites and those of intermediate polarity. CO:COLLECTION_SUMMARY In contrast, the isopropanol extract was profiled using the C8-pos lipid CO:COLLECTION_SUMMARY profiling method. CO:SAMPLE_TYPE T-cells CO:STORAGE_CONDITIONS -80℃ #TREATMENT TR:TREATMENT_SUMMARY Cells were treated with different cytokine conditions for three days: Th0: no TR:TREATMENT_SUMMARY added cytokines. Th17n: 25ng/mL IL-6 and 2ng/mL TGF-b1. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY LC–MS samples were profiled in each LC-MS method as follows: - HILIC-pos: SP:SAMPLEPREP_SUMMARY Extracts (10 μL) were extracted with the addition of nine volumes of SP:SAMPLEPREP_SUMMARY 74.9:24.9:0.2 v/v/v acetonitrile/methanol/formic acid containing stable SP:SAMPLEPREP_SUMMARY isotope-labeled internal standards (valine-d8, Isotec; and phenylalanine-d8, SP:SAMPLEPREP_SUMMARY Cambridge Isotope Laboratories). The samples were centrifuged (10 min, 9,000g, SP:SAMPLEPREP_SUMMARY 4°C), and the supernatants (10 μL) injected directly onto column. - C8-pos: SP:SAMPLEPREP_SUMMARY Extracts (10 μL) using 190 μL isopropanol containing SP:SAMPLEPREP_SUMMARY 1-dodecanoyl-2-tridecanoyl-sn-glycero-3-phosphocholine as an internal standard SP:SAMPLEPREP_SUMMARY (Avanti Polar Lipids; Alabaster, AL). After centrifugation (10 min, 9,000g, SP:SAMPLEPREP_SUMMARY ambient temperature), supernatants (2 μL) were injected directly onto column. - SP:SAMPLEPREP_SUMMARY C18-neg: Extracts (30 μL) were extracted using 90 μl methanol containing SP:SAMPLEPREP_SUMMARY 15R-15-methyl Prostaglandin A2,15R-15-methyl Prostaglandin F2α, 15S-15-methyl SP:SAMPLEPREP_SUMMARY Prostaglandin D2, 15S-15-methyl Prostaglandin E1, and 15S-15-methyl SP:SAMPLEPREP_SUMMARY Prostaglandin E2 as internal standards (Cayman Chemical Co.) and centrifuged (10 SP:SAMPLEPREP_SUMMARY min, 9,000g, 4°C). The supernatants (10 μL) were injected onto column. - SP:SAMPLEPREP_SUMMARY HILIC-neg: Extracts (30 μL) were extracted with the addition of four volumes of SP:SAMPLEPREP_SUMMARY 80% methanol containing inosine-15N4, thymine-d4 and glycocholate-d4 internal SP:SAMPLEPREP_SUMMARY standards (Cambridge Isotope Laboratories). The samples were centrifuged (10 SP:SAMPLEPREP_SUMMARY min, 9,000g, 4°C) and the supernatants 10 μL) were injected directly onto SP:SAMPLEPREP_SUMMARY column. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME Waters Atlantis HILIC (150 x 2 mm, 3 µm) CH:SOLVENT_A 100% Water; 10 mM Ammonium formate; 0.1% Formic acid CH:SOLVENT_B 100% Acetonitrile; 0.1% Formic acid CH:FLOW_GRADIENT Chromatographic separation was performed using an isocratic elution at a flow CH:FLOW_GRADIENT rate of 250 μL/min with 5% mobile phase A (10 mM ammonium formate and 0.1% CH:FLOW_GRADIENT formic acid in water) for 1 minute. This was followed by a linear gradient to CH:FLOW_GRADIENT 40% mobile phase B (acetonitrile with 0.1% formic acid) over 10 minutes. At 10 CH:FLOW_GRADIENT minutes, the gradient was returned to initial isocratic conditions (5% mobile CH:FLOW_GRADIENT phase A) and held until 18 minutes, at which point MS acquisition was stopped. CH:FLOW_GRADIENT The column was equilibrated with 5% mobile phase A at a flow rate of CH:FLOW_GRADIENT 400 μL/min for 12 minutes, followed by a reduction to the initial flow rate CH:FLOW_GRADIENT of 250 μL/min for 2 minutes before the next injection. CH:FLOW_RATE 250 µL/min - 400 μL/min CH:COLUMN_TEMPERATURE 30°C CH:INTERNAL_STANDARD L-Phenylalanine-d8 (CIL, DLM-372-1), L-Valine-d8 (Sigma, 486027) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Raw data were processed using TraceFinder 3.3 software (Thermo Fisher MS:MS_COMMENTS Scientific; Waltham, MA) and Progenesis QI (Nonlinear Dynamics; Newcastle upon MS:MS_COMMENTS Tyne, UK). Metabolite identities were confirmed using authentic reference MS:MS_COMMENTS standards or reference samples. MS:MS_RESULTS_FILE ST004093_AN006783_Results.txt UNITS:Abudances Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abudances MS_METABOLITE_DATA_START Samples PREFA01 PREFB01 7 2 3 5 9 8 4 6 12 1 10 11 PREFA02 PREFB02 Factors Sample source:T-cells | Genotype:NA | Treatment:QC-drift_correction Sample source:T-cells | Genotype:NA | Treatment:QC-pooled_ref Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 Sample source:T-cells | Genotype:WT | Treatment:No added cytokines Sample source:T-cells | Genotype:WT | Treatment:No added cytokines Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 Sample source:T-cells | Genotype:WT | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines Sample source:T-cells | Genotype:ankrd55 ko | Treatment:No added cytokines Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 Sample source:T-cells | Genotype:WT | Treatment:No added cytokines Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 Sample source:T-cells | Genotype:ankrd55 ko | Treatment:25ng/mL IL-6 and 2ng/mL TGF-b1 Sample source:T-cells | Genotype:NA | Treatment:QC-drift_correction Sample source:T-cells | Genotype:NA | Treatment:QC-pooled_ref Valine-d8 [iSTD] 43633106 43846575 44793095 43957752 43392875 41096244 44875753 43058559 42649676 42342321 44325599 43599458 46506593 43547472 43633106 44918255 Phenylalanine-d8 [iSTD] 79174291 79874756 72745115 83464397 77006854 77747896 76895175 73032804 81653951 79066192 75856189 80050875 80664382 74450763 79174291 79439479 Atenolol 22350 22956 21645 21415 21964 19037 22479 22536 20719 22146 22452 22342 22248 21879 22350 22350 S-Adenosylhomocysteine 4007 3991 1797 5604 4998 6854 1615 2110 7380 3712 3677 4262 2900 2626 4007 4007 S-Adenosylmethionine 78446 80206 39718 126173 137486 139169 33391 41460 119686 78887 55132 101129 55581 48847 78446 78446 N-Acetyl-D-galactosamine 1982 2108 391 2166 2032 6185 536 662 2524 1853 1261 1642 1662 1127 1982 1814 gamma-Aminobutyric acid 2773840 2813765 3370091 2011978 1568078 1810956 3585496 4498706 2474399 1330761 4509598 1402798 3732804 3454143 2773840 3164541 Caprylic acid 253 304 578 639 440 305 344 388 362 560 418 409 388 485 253 341 Myristoleic acid 673 709 957 1362 1364 886 1193 977 1841 1212 1207 1743 1939 1151 673 967 Pantothenol 9543 9088 12777 2135 15603 8999 8737 11341 6110 2358 7052 19560 3777 11289 9543 9402 Lauroyl diethanolamide 17315 17363 9006 8986 10252 9859 9166 10483 9690 7541 6837 11207 9894 8420 17315 17442 Palmitoleoyl-EA 2399 2567 9151 2851 3013 2717 9666 1913 1360 2134 1715 3439 1619 1917 2399 2573 Palmitoyl-EA 959 1060 999 459 1211 1164 597 579 1567 559 473 1381 678 706 959 935 Linoleoyl-EA 5667 5404 12015 7553 12399 14723 14894 2857 980 2008 1514 7750 910 1360 5667 6129 Oleoyl-EA 4207 4358 7423 11827 5856 11418 7916 2571 1375 2914 1846 7011 692 1451 4207 4368 Arachidonoyl-EA 2324 2440 4396 3308 3689 7819 7095 619 1046 1185 602 3936 292 1312 2324 2347 Stearamide 92236 95978 89706 104233 99603 120137 91749 74641 80300 89554 80948 93246 109868 78177 92236 96407 Putrescine 49580 50147 49897 40675 37393 41896 43740 57439 49684 37125 66874 36479 59762 54953 49580 47195 Tetradecylamine 59458 59324 65533 53659 77472 60687 60166 49768 84514 64968 54359 80179 96011 68963 59458 59129 3-Dehydroxycarnitine 38739 39006 39737 33694 27426 30727 46848 46678 35398 21642 55424 25701 48517 44410 38739 38689 CAR 2:0 263579 260273 281263 210152 158142 184965 358683 351724 206510 127712 416547 157163 349189 338692 263579 268113 CAR 3:0 15858 15444 20683 11502 10192 14192 19065 19657 12048 9152 26992 8510 17957 18344 15858 16229 CAR 4:0 102012 100633 72379 129175 104803 120709 69069 82877 138324 99008 121726 102053 103195 79430 102012 106226 CAR 5:0 8042 8252 7471 9155 7854 9604 6219 7390 10037 6812 11456 6896 7847 7387 8042 8359 CAR 4:0;OH 3236 3255 2740 2314 1856 1782 4192 4479 2091 1171 4219 1959 7616 5228 3236 3510 CAR 6:0 2806 2719 2568 2618 2044 2395 2605 2956 2706 1693 3939 2122 3407 3054 2806 2923 CAR 7:1 647 598 710 535 430 458 742 921 506 326 1008 390 1016 831 647 601 CAR 14:0 1111 1202 642 1279 884 937 1256 999 1616 772 1333 1751 1059 1015 1111 980 CAR 16:0 2588 3309 2182 2780 2324 2201 4707 3096 3470 1485 4533 2677 3527 3919 2588 2674 CAR 18:0 1182 1040 886 951 1095 1340 973 1099 1398 1089 1216 1142 923 1131 1182 1116 DG 36:4 16647 19395 5764 33599 28006 40998 3107 3582 21867 22195 9405 18236 7822 7539 16647 18364 DG 36:3 24243 26398 11474 44803 36344 50151 5122 7089 27507 25334 12638 25823 11914 11395 24243 25937 DG 36:2 76764 80327 35442 144296 126757 184008 17164 22155 87210 76091 37567 68208 38743 38586 76764 77232 DG 38:5 47923 50597 19446 83309 67305 98440 14210 15846 62449 64934 33891 58604 28475 28039 47923 48877 TG 44:2 6407 6510 29529 1115 1207 163 28367 58 17787 2239 667 6407 7706 TG 44:1 16005 16861 67309 1468 4164 5621 2045 58389 1739 744 1184 35710 7739 4350 16005 16263 TG 46:2 17810 19044 80799 900 3342 5061 2083 65963 847 236 1287 38753 8943 3199 17810 16995 PE 35:2 20869 20651 18757 9576 6127 8540 23583 25492 9373 8547 42156 7754 36709 29421 20869 20172 LPC 14:0 22529 23505 7715 32963 26962 50295 10887 10999 38729 27366 19492 21372 15540 14566 22529 23207 LPC 15:0 733 878 414 969 686 1236 381 402 862 975 895 692 494 625 733 759 LPC 16:1 16564 18575 9050 18692 16269 26932 10914 11565 20268 17032 18723 15151 16207 14884 16564 17911 LPC 16:0 344499 355474 151486 516251 456121 603733 167003 169211 535726 473917 299597 335429 218956 217050 344499 356873 LPC 17:0 6272 6259 2437 9985 8452 10996 2564 2621 10687 10380 5113 6632 3737 3817 6272 6993 LPC 18:2 5464 5157 1231 5446 5275 15888 2399 2168 8669 6831 4004 5511 2958 3206 5464 5890 LPC 18:1 60685 61136 29183 80042 69522 102495 30301 33534 85325 82149 57731 61460 44152 45951 60685 65170 LPC 18:0 247470 240186 101178 397179 351950 439263 102139 110127 403554 337100 178306 222346 125855 131658 247470 241853 LPC 19:0 1404 1490 823 1982 1655 1951 1253 1200 2131 1890 1693 1260 1273 1183 1404 1358 LPC 20:4 5900 5752 1067 7934 6614 19894 2010 2286 11175 7612 3506 7046 2550 2539 5900 5628 LPC 20:1 3990 3658 2074 5711 4373 6250 2669 2744 5919 4807 4246 3482 2979 2980 3990 3893 LPC 20:0 4159 4184 1341 8212 7452 9134 1406 2013 8357 5817 2301 3845 1979 1629 4159 4715 LPC 22:6 1042 868 489 1505 1018 1535 304 330 1681 1433 1090 1091 809 832 1042 1064 LPC 22:5 1008 827 486 1375 901 1165 409 540 1684 1547 1317 1083 1078 679 1008 824 LPC 24:0 2936 2584 1048 5564 4419 5746 1069 1455 5941 3472 1004 2291 857 687 2936 2936 LPC P-16:0 or LPC O-16:1 3799 3798 2260 4261 3267 4402 2911 3273 4473 3893 5160 2822 3646 3919 3799 3692 LPC O-16:0 112392 116328 45710 187355 151002 211826 59029 59718 199217 145458 88135 98665 59667 70192 112392 115872 LPC P-18:0 or LPC O-18:1 15011 15810 7338 21621 18701 23879 9955 9421 21382 19742 14172 15034 9890 11342 15011 15091 LPC O-18:0 29777 31110 5610 58694 53524 72972 7636 7580 66007 49275 8852 31164 6744 8310 29777 31574 PC P-30:0 or PC O-30:1 147581 151008 105260 168571 133414 154328 133349 145638 164951 146640 167793 148713 168437 163537 147581 149138 PC P-32:1 or PC O-32:2 106330 106798 107174 82320 69241 76195 133883 133781 76127 77934 145866 77927 150712 148036 106330 98821 PC P-32:0 or PC O-32:1 1752514 1815282 1168043 2178606 1848845 2189282 1532378 1549619 2124837 1905553 1587844 1744247 1538604 1631773 1752514 1746622 PC O-32:0 1663428 1743061 1332919 1798107 1485485 1582613 1759472 1815157 1644297 1480562 1950676 1474132 1921538 2008004 1663428 1674100 PC P-34:3 or PC O-34:4 77301 82954 69767 82231 77847 77438 88422 86317 76235 79351 78833 76799 86592 87296 77301 76174 PC P-34:2 or PC O-34:3 143409 143533 136181 127630 109997 109230 177379 179387 115449 120647 192467 119880 181169 189958 143409 139307 PC P-34:1 or PC O-34:2 713899 727496 539384 812372 692662 827928 676656 678181 813665 761372 719805 657204 609676 686807 713899 718982 PC P-34:0 or PC O-34:1 3456335 3487460 2177469 4624115 4085393 4596231 2641678 2701555 4479970 3857485 2683078 3474774 2403801 2719654 3456335 3433816 PC P-36:5 or PC O-36:6 8723 8095 6004 7866 6279 7611 7411 8299 8782 9847 12204 9662 11184 9275 8723 9050 PC P-36:4 or PC O-36:5 132981 132957 93515 143784 107705 136885 112896 116951 148156 149238 152968 147358 128860 124392 132981 134762 PC P-36:3 or PC O-36:4 624223 648483 410785 736854 617098 742763 485434 490607 771332 763344 571856 706178 491639 515764 624223 633626 PC P-36:2 or PC O-36:3 341512 333972 220515 409924 335979 417381 268129 268986 407689 406471 313632 347773 253430 284534 341512 346304 PC P-36:1 or PC O-36:2 443431 421956 237619 588928 506981 624838 306965 299616 582853 540048 300008 465944 237720 303431 443431 446951 PC P-36:0 or PC O-36:1 512439 500824 197201 829183 755124 878845 258910 249320 771798 650906 213301 525021 190822 241465 512439 515149 PC P-38:6 or PC O-38:7 59066 57610 34068 62068 43801 54950 42822 46780 64830 64743 71328 66503 61951 55209 59066 60523 PC P-38:5 or PC O-38:6 290817 301373 165362 351548 272572 362482 189474 202056 381760 353866 290022 329614 237745 219794 290817 297157 PC P-38:4 or PC O-38:5 338655 340342 196620 405273 317339 420200 233348 240251 430695 427294 320007 387899 265054 262746 338655 344820 PC P-38:3 or PC O-38:4 226962 231139 113105 302014 245279 320263 133992 138019 329830 305278 171231 263090 144631 145389 226962 229284 PC P-38:2 or PC O-38:3 55593 59151 22481 83153 69745 87165 29260 28378 90585 78623 31914 64115 26192 28763 55593 56289 PC 28:0 930452 927563 383580 1553752 1122471 1455395 485558 522754 1486842 1216668 734987 1147019 725800 652117 930452 958623 PC 30:2 34757 38508 20519 47467 31903 38330 24420 24135 41355 38270 32633 42907 49221 31670 34757 33128 PC 30:1 1293884 1306188 753957 1680104 1312353 1615300 911973 955266 1615698 1430483 1204975 1424057 1332623 1085534 1293884 1301176 PC 30:0 6922779 6942090 4231635 9438984 7187731 8428384 5011109 5359153 8504638 7661319 7192162 7301893 6822742 6204841 6922779 6922894 PC 31:1 176707 178219 109331 228654 184620 221117 111684 124593 226728 215292 169382 213058 172921 136736 176707 176299 PC 31:0 365573 382179 243280 476775 365375 432786 253639 273058 444366 428117 405359 408912 379489 311575 365573 371341 PC 32:2 668698 707118 590780 662633 564491 659929 637696 652267 651958 634064 803719 676943 881099 696723 668698 665546 PC 32:0 6589003 6951868 5233507 7810034 6750624 7002625 5326018 5791547 7188003 6703056 7818435 6639546 7394731 6417125 6589003 6535698 PC 33:2 101474 106231 84093 110736 98122 105514 82859 87797 107843 103964 113140 107145 114382 92010 101474 98636 PC 33:1 706088 731189 428198 960561 827300 945385 435988 469566 941082 869953 591979 796688 535486 474876 706088 698824 PC 34:4 535579 554118 503559 571483 580567 542532 496636 500194 529825 575950 552716 573354 574979 497332 535579 505828 PC 34:2 4340664 4262145 3590780 4785299 4181546 4709018 3827834 3911080 4627131 4516121 4594859 4331334 4158654 3930873 4340664 4309362 PC 34:1 17634528 17343186 10751054 23872898 21282861 24499257 11063062 11395972 22786416 21055105 13337213 18378878 11583792 11622058 17634528 17529777 PC 35:3 45887 40673 33083 44148 42126 40796 31249 37425 39838 48137 49808 51987 41980 38148 45887 48130 PC 35:2 315361 307001 219738 391680 313504 364066 230982 235315 371368 366758 293613 353562 265562 251657 315361 324433 PC 36:5 334727 322620 299924 364442 328247 351643 292922 297517 357534 390833 354457 411873 344422 294153 334727 324149 PC 36:4 1660316 1658242 1136234 1980088 1787870 1961359 1087585 1144076 1989463 2067871 1455134 2027617 1309159 1191168 1660316 1661066 PC 36:3 1359419 1334394 972366 1604075 1336639 1543943 983008 1019088 1605994 1633307 1408913 1574732 1212645 1110825 1359419 1404788 LPE 16:1 789 897 573 623 576 742 622 663 662 489 1359 570 1201 937 789 742 LPE 16:0 17990 20173 8137 27609 23143 30717 9208 9524 29887 23430 16493 18852 13801 12233 17990 18753 LPE 18:1 16144 17279 9280 19013 16289 24514 12122 11221 21710 16871 17907 14095 14440 14281 16144 16106 LPE 18:0 51554 53303 15333 89258 74616 95023 18618 18334 96055 77240 29925 54511 21552 21782 51554 49486 LPE 20:4 15873 15351 10782 16639 13028 20986 13684 12513 15777 13406 16758 12997 12955 13598 15873 15671 LPE 22:6 12770 12513 9308 14262 10649 16715 10765 10147 12966 11255 11904 10963 10188 11043 12770 12467 LPE 22:5 8157 7770 5530 8603 7014 11425 6294 5177 8140 6514 6828 6610 6424 7069 8157 7504 LPE P-18:0 or LPE O-18:1 17698 17461 6236 28918 23798 34009 7625 8279 35248 26078 11724 17055 7104 7601 17698 17898 PE P-34:2 or PE O-34:3 50480 56927 53717 45536 41747 47004 62672 65774 47787 41894 78205 37100 54847 64639 50480 52652 PE P-34:1 or PE O-34:2 276960 304630 248582 294101 272200 306794 271480 301672 321638 269829 340672 221812 258376 305645 276960 286606 PE P-34:0 or PE O-34:1 21997 23376 15590 26333 24951 26391 17699 17988 28018 20971 20253 23567 19042 20720 21997 22666 PE P-36:4 or PE O-36:5 661687 744302 632786 759080 633653 742941 659408 753828 723066 686530 811107 623247 578520 654639 661687 675767 PE P-36:2 or PE O-36:3 46093 50787 48116 44150 42964 50438 49734 57848 47761 44616 60418 35393 45344 53508 46093 47576 PE P-36:1 or PE O-36:2 66430 69577 50438 89819 84457 102236 51502 59060 95527 82448 55056 62790 41099 52912 66430 69083 PE P-38:6 or PE O-38:7 673220 755621 585162 783469 640224 753276 581226 681536 799256 719567 782879 674982 603036 629181 673220 693336 PE P-38:5 or PE O-38:6 594374 672855 558851 670734 549423 651109 545155 629778 649153 607173 755561 555072 571452 596241 594374 605655 PE P-38:4 or PE O-38:5 443463 497545 327990 594841 483492 581679 326874 379693 603659 530737 442166 455148 345032 355036 443463 464297 PE P-39:6 or PE O-39:7 15338 16278 11300 19556 14321 17854 10730 13072 21002 18109 18167 16962 13195 13596 15338 15257 PE P-39:4 or PE O-39:5 20739 22135 19589 16265 10974 14471 21086 25150 16482 17109 39901 15890 28891 25494 20739 22086 PE P-40:6 or PE O-40:7 319528 338775 189652 466085 364226 463932 183657 217043 502011 403425 275803 325652 207543 205554 319528 329573 PE P-40:4 or PE O-40:5 73137 80943 59817 95115 72260 88453 55723 69104 97034 86503 84391 75899 66156 65943 73137 75938 PE 30:0 40477 41063 28773 42735 32117 32374 32286 38205 38655 34122 47851 45578 57463 46596 40477 42806 PE 32:1 199959 198086 142992 208191 185876 208814 169180 183954 221854 191990 217716 207675 224556 202928 199959 210315 PE 34:2 214185 224410 194535 189133 168946 196636 231097 236233 200358 177243 297282 188808 272963 259851 214185 227993 PE 34:1 698491 737007 459211 855983 774599 929019 534379 549084 924443 815443 645788 762424 571169 578559 698491 728649 PE 36:4 286488 311983 241402 328912 299575 325389 235324 266230 314113 307742 317661 318009 284072 274372 286488 299232 PE 36:3 121610 127188 102315 115298 99052 113412 106341 112801 115631 111219 160614 119514 149348 136455 121610 131276 PE 36:2 379703 413426 299324 435521 383837 450237 319507 342293 450136 398808 415450 382278 362562 375464 379703 405048 PE 37:4 15639 13986 13778 10823 8276 9716 14124 17581 11652 11259 34267 9519 26587 19165 15639 18588 PE 38:6 252204 282966 231588 268317 233893 271526 218438 251267 256743 263681 310819 252595 290542 268350 252204 262936 PE 38:4 646978 726105 535301 816400 689741 788297 530351 608923 738069 718722 679663 720936 599777 587067 646978 672204 PE 40:6 344088 389656 247563 460487 377625 435952 237035 280938 427843 402011 323028 395238 290784 281494 344088 352194 7-Methylguanine 1546 1401 882 2270 2007 2645 767 919 1980 1425 958 1359 1023 843 1546 1530 1-Methylguanine 367 339 179 495 450 613 159 210 429 219 237 294 186 149 367 368 Deoxyadenosine 1925 1961 1013 2268 1744 2419 839 1220 2751 1574 2972 1434 2000 1892 1925 1808 Adenosine 3516365 3578650 3576902 412788 392625 755284 4240147 3691641 497836 340852 6552222 405340 5113015 5922603 3516365 3523584 Inosine 559942 576613 569945 9747 10330 55777 818924 703992 6784 9703 1127588 6464 820165 887496 559942 577093 1-Methyladenosine 5129 5138 2063 9152 8115 10742 2582 2590 10238 8114 2921 6740 2887 2961 5129 5169 Guanosine 116757 118604 114300 3103 3052 8954 194243 136220 3788 1611 285637 1928 192567 260755 116757 117563 Xanthosine 2612 2490 2066 2452 1493 2439 1625 2598 3184 3365 3821 2053 2911 2113 2612 2628 5'-Methylthioadenosine 188693 191575 142168 289268 226818 214182 55359 131619 197578 155893 123159 260014 113611 117247 188693 186254 1-Methylguanosine 207 234 99 495 387 553 103 126 541 235 59 315 96 98 207 207 Xanthine 396 461 256 740 516 702 184 340 525 366 229 423 263 176 396 400 Ectoine 293 298 150 175 202 257 120 1373 151 121 124 132 118 110 293 271 Deoxycytidine 846 759 328 1472 1276 1437 269 313 1139 594 407 732 457 396 846 950 Cytidine 64482 66919 66915 25000 22683 25703 82998 75229 26110 13590 140846 17739 88059 131856 64482 69939 5-Methylcytidine 1124 1200 361 1975 1537 2470 366 389 2107 1189 495 1021 418 339 1124 1070 Cytosine 830247 909238 711209 660445 639059 688229 717317 708850 556225 494499 884391 610050 750230 796037 830247 924223 Thiamine 19992 19792 7129 27386 22933 33696 8759 10583 34317 25776 12634 23806 12520 11781 19992 20452 Glycine 5106082 4853242 4151934 5648677 5658633 6394591 4112457 4322226 6379245 4391660 4966160 3938552 4687435 4317624 5106082 5307672 beta-Alanine 18764 18408 15220 20462 16630 17920 17772 19872 22743 14002 20596 17649 18881 17034 18764 20296 Alanine 44952 42855 29524 64092 49865 65533 27747 27521 73688 51530 46416 46344 27271 25475 44952 45571 Dimethylglycine 1777 1692 1618 1702 1780 1916 1807 1784 1841 1684 1732 1656 1774 1714 1777 1838 Serine 5338 5505 3799 6406 5977 8024 3455 3204 7598 6279 6083 5429 3518 4716 5338 5474 Proline 1024371 1025663 571452 1645875 1333433 1603788 537988 582475 1779727 1040750 842563 1046957 611764 522144 1024371 1054353 Guanidoacetic acid 5104 4884 6417 2802 2593 2803 6446 6133 3011 1566 11904 2117 6838 6355 5104 5471 Betaine 283548 278067 284011 248657 216742 252326 286485 307828 260016 208286 390627 218784 314177 292601 283548 283548 Valine 4107007 4081173 3039727 4885243 4094693 4960976 3195517 3467823 5569635 4089111 4022131 3955495 3522593 3364946 4107007 4151955 Threonine 8605 8704 7019 9266 8259 10652 7028 6912 11169 9115 11720 8223 7662 8212 8605 9461 Hydroxyproline 94240 92452 87277 96872 86030 103923 74291 76424 114248 88578 140295 80415 81425 78243 94240 99320 N-Acetylalanine 2114 2204 1641 2223 1704 2133 1498 1800 1924 1426 1974 1642 1830 1666 2114 2001 Creatine 311413 309680 335780 215505 172928 202024 438433 453688 220161 125088 536661 147167 472372 401148 311413 332026 Leucine 12175813 12308754 6713867 17557642 14251470 19103022 6394614 7980547 20769293 14218067 10052878 13423983 8920251 7308468 12175813 12256636 Isoleucine 14732153 14864548 8832684 20572558 16504635 20788035 8857195 10826759 23844635 15363728 13168938 14730745 11526424 9283898 14732153 14194694 Alloisoleucine 3579 3564 2742 4364 3533 4047 3140 3304 4727 3163 3818 3636 3637 3016 3579 3807 Asparagine 49606 48596 51169 48852 40703 52313 45846 47237 57916 42602 78226 39277 45404 43345 49606 51544 Ornithine 3898 3947 2533 4976 5088 5385 2941 2890 5280 4057 3750 4652 3166 3114 3898 4183 Aspartic acid 15311 15109 12846 18210 15621 20119 11709 11791 21143 17248 18706 15982 11245 9719 15311 15303 Proline betaine 3245 3277 3489 2517 2775 3108 2915 3794 3397 2455 2707 2781 2860 2476 3245 3387 4-Acetamidobutanoic acid 2397 2519 1905 3093 2763 3163 1606 2242 2591 1835 1845 2189 2408 1875 2397 2383 Glutamine 54767 54856 25206 119071 106179 52068 8658 7140 92851 122097 34518 133166 15197 9398 54767 63122 Lysine 13929 14248 8973 16999 15757 19028 9431 10575 19375 14513 13235 15148 12497 11788 13929 14407 Glutamic acid 286936 289209 279905 272699 217380 313816 240833 259202 338788 294618 453637 265349 286011 241876 286936 290010 Methionine 6731 6994 4361 8994 7118 8600 4435 5434 10435 6789 6768 6606 5774 4587 6731 6810 Histidine 12385 12423 9387 13791 14711 16072 9778 10384 15577 11993 12039 12918 11017 10903 12385 13422 N(6)-Methyllysine 738 726 353 1083 1013 1196 345 383 1093 728 543 765 534 487 738 828 Methionine sulfoxide 621 669 486 630 612 1140 511 444 783 521 517 612 475 449 621 600 Phenylalanine 5968932 5982543 2756599 8746294 6796803 9010586 3019427 3562127 10287954 7271750 4690380 6909192 4281389 3910479 5968932 6002495 3-Methylhistidine 2545 2630 1826 3220 3107 3754 1745 1946 3537 2489 2397 2678 2253 1970 2545 2545 N-Acetylornithine 429 451 401 514 554 597 274 353 657 385 362 475 288 256 429 410 Arginine 607871 593831 328644 865131 811901 975739 315026 364028 902461 591697 478453 644156 475181 435456 607871 647560 N(6),N(6)-Dimethyl-lysine 1410 1422 686 2297 1913 2434 696 738 2250 1396 1071 1500 1026 942 1410 1410 Citrulline 7632 7541 790 13366 11106 15597 766 598 19875 12129 621 12579 521 4131 7632 8075 Tyrosine 1473835 1434316 573059 2165116 2001912 2598205 663452 777427 2727841 1909998 947066 1944539 880756 841842 1473835 1429879 N6-Acetyllysine 215 189 195 205 231 267 170 251 294 153 217 229 206 184 215 264 Homoarginine 573 528 254 721 786 967 247 292 784 519 414 593 387 386 573 623 N-6-Trimethyllysine 8206 8141 5258 13744 10097 11749 5381 5069 12351 8234 6182 7359 5414 4799 8206 8187 N-Acetylglutamic acid 638 734 735 584 483 710 577 552 470 343 915 371 802 559 638 661 N-Acetylmethionine 2880 3063 2897 2982 2252 3145 2263 2510 2156 1650 2293 2117 3265 2481 2880 2901 Phenylacetylglycine 3421 3890 2521 5552 4243 5537 2045 2833 3584 2185 2615 2566 3462 2765 3421 3535 Symmetric dimethyl-arginine 679029 531997 307286 865585 792058 1107059 260543 360367 969383 666477 352450 692546 472370 462644 679029 714260 Dimethylarginine 3476798 3478005 2084577 4690681 4151849 5149120 2238093 2002714 4456771 3162454 2702405 3366632 2447590 2562040 3476798 3848482 Tryptophan 1350389 1280312 586184 1630116 1504344 1926865 625978 740746 1968391 1633168 921866 1651327 886535 1090511 1350389 1399913 N-Acetylarginine 6864 6706 3885 8071 8491 8437 5353 5019 10264 5396 7921 6279 6460 5705 6864 6864 Pantothenic acid 240713 247467 185707 301575 228480 272674 130479 204320 305347 209375 298901 230386 225170 189830 240713 241739 Cystine 3044 3215 1119 6268 3724 5861 1233 1765 6190 3700 2986 2418 1646 1830 3044 3214 Argininosuccinic acid 3121 3199 1324 5264 5698 6150 1505 1789 5602 4193 1905 4712 2375 1724 3121 3502 Pro-Pro 6665 6817 4757 10295 8196 8460 4630 5295 10826 6700 5687 7815 4626 4249 6665 6953 Ile-Pro 1581 1610 1083 2341 1933 2565 854 991 2288 1602 1073 1655 962 894 1581 1596 Ile-Ile 630 549 70 813 652 1279 147 241 1231 1289 396 694 288 259 630 656 Tyr-Lys 1348 1445 534 2072 1629 2213 786 738 2386 1549 1098 1756 1007 893 1348 1367 Glutathione 348776 346705 301216 397229 314474 311057 307543 389412 472007 302524 592499 245129 456148 377987 348776 347340 N-Acetylputrescine 3388 3266 4152 1867 1878 2311 4271 5141 2446 2033 6694 1559 5315 4358 3388 3430 N-Acetylcadaverine 1389 1648 1821 998 3842 1051 913 605 941 1158 1068 1010 2516 969 1389 1469 N1-Acetylspermidine 43166 44106 15833 51140 48006 66342 15848 20674 88884 51444 20032 45500 17481 15605 43166 47185 DMGV 6338 2934 2781 2112 4303 2620 4096 5687 13828 3198 7047 1850 6338 2686 sn-Glycero-3-phosphocholine 1599744 1608963 971524 2641933 2227612 2814326 1048149 1045890 2950118 1518830 1153512 1315831 735879 799863 1599744 1623875 Hypotaurine 12965 12422 11164 13159 9252 10500 13594 15731 14582 8211 19344 10104 17606 13390 12965 13467 Taurine 1015756 1001843 992076 955503 721025 791146 1122506 1206212 976610 633861 1323641 819462 1279287 1054648 1015756 1011920 Diethanolamine 14504 13998 7974 7800 11085 9185 7915 8543 7708 7767 7409 11317 10635 8386 14504 14541 Trimethylamine N-oxide 1744545 1781607 1657476 1654264 1725714 1670364 1748479 1743698 1743476 1559043 1704219 1676188 1811513 1715027 1744545 1744545 Histamine 1352 1338 659 841 805 780 414 405 685 496 380 513 354 317 1352 1425 Spermidine 3536035 3482972 3793278 2231681 3131266 2106978 3031798 4952899 2627798 2403131 4161267 3707532 5390436 5673332 3536035 3501751 Spermine 31948 28929 28768 23783 23014 21387 22145 22581 18964 19399 19814 18808 25518 28143 31948 31948 Triethanolamine 12152 12639 13098 7494 13088 14994 8147 9912 8466 6734 7112 33196 8698 12549 12152 12368 Tributylamine 188350 189157 179483 181994 183100 183668 182799 185896 175928 175178 178983 191330 197597 189766 188350 185514 Carnitine 285940 282594 316416 198714 163571 171316 384958 411288 207659 114960 450645 156659 420227 370251 285940 290625 Choline 571002 563743 437359 702822 505972 627601 467092 522527 818543 581970 651359 510559 519997 470231 571002 581368 Acetylcholine 1460 1374 1367 1144 1116 830 1387 1388 771 624 1554 846 1227 1392 1460 1288 Choline phosphate 245304 249472 269438 233028 179854 269920 239013 245740 293634 269280 389612 204474 190942 200167 245304 243376 Cyclohexylamine 18613 19132 21518 19800 19195 23655 20066 11681 16607 12515 22140 22784 23822 21371 18613 18669 N,N-Dicyclohexylamine 36037 36081 28558 24830 28137 18420 21980 34344 36714 32311 24948 26359 19931 28607 36037 37049 Methylguanidine 161 149 125 118 127 133 119 112 144 104 135 105 134 116 161 176 3-Guanidinopropanoic acid 607 621 614 545 490 496 725 797 514 327 837 402 777 662 607 605 Myo-inositol 5164 5869 4020 7528 7307 8765 1443 1769 3663 2124 2924 2863 3073 3325 5164 6465 Creatinine 54820 54512 48008 57195 49317 57323 51703 56673 59899 44470 58220 47307 60055 50544 54820 56837 Biotin 6957 7124 3874 9061 7664 9948 3685 3780 9623 7273 6120 6710 4995 4388 6957 7125 Urocanic acid 50059 52627 33293 13819 52287 50910 33833 37075 45372 13022 33921 98275 29076 122170 50059 49660 Imidazolepropionic acid 1307 1354 989 1633 1452 1438 1085 1297 1553 891 1170 1372 1270 959 1307 1315 Methylimidazoleacetic acid 787 889 697 744 666 866 700 736 820 564 749 593 877 708 787 778 Indoleacetic acid 427 446 219 408 568 439 77 287 478 889 116 589 87 218 427 432 Biopterin 5145 4999 28 14336 10338 10898 107 300 14326 5831 1062 5957 1285 835 5145 5091 Pterin 1787 1778 446 3474 2862 2363 530 530 2478 2692 529 3728 715 673 1787 1681 Pyridoxal 4503 4358 842 1317 1320 1815 1017 1126 1535 1338 1001 1031 969 908 4503 4388 Niacinamide 1999424 2000528 1745810 2027374 1566468 2151346 1711145 2051076 2220475 1612614 2216590 1689752 2297633 1974503 1999424 1947825 Nicotinic acid 1840 1816 2224 1641 1878 1499 1644 1845 1727 1507 1405 2936 1453 1875 1840 1870 Trigonelline 1069 1087 1079 996 1188 2158 889 1023 999 807 1366 1028 867 903 1069 1080 Kynurenic acid 356 470 86 2110 200 263 68 81 129 79 35 112 36 68 356 343 Famotidine 69586 70701 527314 69586 82003 Allantoin 1357791 1422735 1079615 1916115 1444308 1940639 603183 1030422 1237199 965105 935235 984480 910534 929939 1357791 1349180 13-cis-Retinoic acid 4813 5147 7748 2107 1826 3558 10251 9248 1921 1883 11445 1931 7600 12404 4813 4996 1-DeoxyCer 18:0;O2/24:1 27035 27723 23599 38020 29530 42319 25071 26942 44811 37825 34491 32579 25594 26795 27035 27928 Cer 18:1;O2/4:0 7948 7587 13516 18248 9732 21841 19560 3704 3274 5777 3112 13201 2157 3329 7948 8370 Cer 18:1;O2/14:0 23871 22952 9683 24282 21940 30690 12539 16604 36732 31807 25022 22072 23971 20417 23871 24081 Cer 18:1;O2/15:0 9036 9154 5467 8400 8977 11596 6863 9220 15332 11841 14060 6963 11445 11060 9036 9576 Cer 18:1;O2/16:1 23142 22162 15637 19545 18045 27290 20115 22691 32305 27058 31726 16717 26305 23948 23142 23252 Cer 18:1;O2/16:0 868215 866825 436393 1100427 980411 1319436 485442 582382 1453483 1277603 764801 821410 688964 604677 868215 871632 Cer 18:1;O2/17:0 3865 4090 1418 5928 4976 6410 1166 2366 7920 6547 2924 3612 2167 1764 3865 3323 Cer 18:1;O2/18:1 2456 2390 1164 2546 2456 3552 1538 2079 4362 4003 2361 1732 2061 1751 2456 2563 Cer 18:1;O2/18:0 43485 44486 18916 64336 59472 74406 17183 24950 87486 78114 26570 47046 23814 20989 43485 44373 Cer 18:1;O2/20:1 966 925 797 2016 1412 2279 1281 1099 2230 1595 813 656 764 704 966 1040 Cer 18:1;O2/20:0 24618 24645 10024 36589 32104 42428 12233 15831 49612 47695 17344 28529 16914 14774 24618 27132 Cer 18:1;O2/22:1 15771 14291 7620 21136 16872 24095 10755 13356 28673 26633 15421 16343 14300 13439 15771 15920 Cer 18:1;O2/22:0 114370 119309 35963 191332 171776 216904 43515 59141 244245 221453 59603 143020 68704 54219 114370 115627 Cer 18:1;O2/23:1 8968 9177 5641 11603 8061 13505 8120 9921 15675 14793 10962 9056 9266 8411 8968 8335 Cer 18:1;O2/23:0 14429 15894 6183 24332 20316 25838 8535 12735 28337 25424 12916 18707 13951 12116 14429 14318 Cer 18:1;O2/24:2 40594 41141 30723 48135 34602 56314 37980 45395 65364 58637 52997 38505 45657 44833 40594 43494 Cer 18:1;O2/24:1 361855 361485 218810 470302 372842 561913 257041 322021 620581 579405 359759 353530 313564 306048 361855 373613 Cer 18:1;O2/24:0 473213 480515 204492 765073 742818 877392 230906 293810 789644 758296 319778 603114 319940 298621 473213 491015 Phytosphingosine 131070 132715 96732 125405 123199 119305 105185 105662 113752 118089 107922 134857 121994 109206 131070 133927 Sphinganine 55832 57333 37470 66835 61374 78607 37812 39748 64049 65540 44720 52182 41500 39428 55832 54370 C20 Sphinganine 10492 9886 8250 8751 10174 9275 8800 8854 9274 8512 8643 13955 10245 9075 10492 10324 C16 Sphingosine 385369 394408 281946 334348 314285 371532 298834 323492 304314 339781 320154 399775 452701 303705 385369 381829 C22 Sphingosine 291 364 240 342 335 353 360 426 524 468 337 756 218 234 291 291 Sphingosine 131630 130916 85099 147393 128464 196593 91137 93569 161714 167443 137776 86972 87044 96002 131630 128326 SM 18:1;O2/14:0 19044 19767 9502 29006 22814 27971 11966 12526 29338 22251 17089 20529 15655 13691 19044 18679 SM 18:1;O2/15:0 14722 15461 7414 21508 16643 19846 10078 9724 21253 16187 14661 15537 12748 12292 14722 14289 SM 18:1;O2/16:1 36232 37369 18789 50977 42170 52685 23093 24102 54022 42926 34059 37921 27759 26714 36232 34604 SM 18:1;O2/16:0 588241 620119 245668 944462 781456 886918 292785 296448 966029 750257 466076 665649 417525 363590 588241 574561 SM 18:1;O2/17:0 1320 1103 331 2127 1755 1724 460 532 2490 2002 834 1910 1125 816 1320 1510 SM 18:1;O2/18:3 36302 38093 12265 70055 51704 63895 15064 15731 74949 49626 26699 41844 23161 19986 36302 34080 SM 18:1;O2/18:1 2397 2091 1100 3204 2732 3840 1058 1426 4052 2873 2103 2629 1913 1735 2397 2193 SM 18:1;O2/18:0 16295 17614 4797 28404 24039 26875 6260 7476 29695 23005 9567 18858 8718 7837 16295 16199 SM 18:1;O2/20:0 2147 2441 642 4288 3614 3348 648 1079 3855 2643 1291 2757 1181 1357 2147 1849 SM 18:1;O2/22:0 9224 8934 2210 18393 14656 14989 3056 3467 16326 13074 4753 14877 5522 4555 9224 9642 Glycodeoxycholic acid/Glycochenodeoxycholic acid 2688 2574 2153 3183 2335 4116 1411 1946 3132 3286 1970 2428 2290 1788 2688 2532 7alpha-Hydroxy-4-cholesten-3-one 12654 13126 6436 18552 17373 26542 3880 6725 17584 12735 8701 12561 6942 7014 12654 11416 Tridecylamine 50306 49497 39893 30057 67497 47855 29778 29124 48367 35011 21146 40804 152699 52360 50306 48711 N-Acetylisoputreanine 708 671 576 729 577 905 639 737 817 509 790 538 691 552 708 612 N,N-dimethylhexadecylamine 63061 63903 49613 55358 73271 69901 49387 54080 54303 55744 55265 56104 73351 61727 63061 65324 GlcCer 18:1;O2/18:0 36226 36691 40866 28260 24740 34130 48151 51496 34122 27454 55034 20571 42245 45094 36226 37693 GlcCer 18:1;O2/20:0 24330 24937 26698 19633 17079 20396 32632 35994 21996 19367 38470 14304 29337 31856 24330 24918 GlcCer 18:2;O2/22:0 5081 5345 6360 899 689 1121 7228 9390 2189 1557 10561 518 7926 8185 5081 4830 GlcCer 18:1;O2/22:0 91583 89838 90036 85878 79932 86250 105669 107863 93645 78970 120476 76337 105028 106259 91583 91313 GlcCer 18:1;O2/23:0 5259 4174 4931 2235 2145 2368 7259 7456 2976 2012 9146 2692 8362 7228 5259 4631 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Study_Compound_ID MZ RT HMDB_ID Valine-d8 [iSTD] TF01 126.1366 7.51 internal standard Phenylalanine-d8 [iSTD] TF02 174.1362 6.79 internal standard Atenolol QI08072 267.17010749999997 6.79 HMDB0001924 S-Adenosylhomocysteine QI09009 385.12864359999998 8.24 HMDB0000939 S-Adenosylmethionine QI02898 399.14440919999998 10.35 HMDB0001185 N-Acetyl-D-galactosamine QI06612 222.09726219999999 5.45 HMDB0000853 gamma-Aminobutyric acid TF07 104.0705 7.62 HMDB0000112 Caprylic acid QI01552 145.12240209999999 1.78 HMDB0000482 Myristoleic acid QI01328 227.2005001 1.71 HMDB0002000 Pantothenol QI05318 206.13871169999999 3.92 HMDB0004231 Lauroyl diethanolamide QI02668 288.25312860000003 1.97 HMDB0032358 Palmitoleoyl-EA QI02448 298.27395460000002 1.96 HMDB0013648 Palmitoyl-EA QI02671 300.28958929999999 1.97 HMDB0002100 Linoleoyl-EA QI02325 324.2895901 1.95 HMDB0012252 Oleoyl-EA QI02240 326.30522089999999 1.94 HMDB0002088 Arachidonoyl-EA QI02335 348.28965649999998 1.95 HMDB0004080 Stearamide QI01039 284.29462210000003 1.63 HMDB0034146 Putrescine QI09509 89.107281970000003 9.5 HMDB0001414 Tetradecylamine QI07130 214.2528567 5.85 NA 3-Dehydroxycarnitine QI09275 146.1175533 8.83 HMDB0001161 CAR 2:0 QI09244 204.12304370000001 8.73 HMDB0000201 CAR 3:0 QI09034 218.13862900000001 8.35 HMDB0000824 CAR 4:0 QI08874 232.15428560000001 8.01 HMDB0002013 CAR 5:0 QI08722 246.1698973 7.79 HMDB0000688 CAR 4:0;OH QI09321 248.14912240000001 8.9 HMDB0013127 CAR 6:0 QI08523 260.18551239999999 7.58 HMDB0000705 CAR 7:1 QI08573 272.18536979999999 7.65 HMDB0241681 CAR 14:0 QI08062 372.31052779999999 6.78 HMDB0005066 CAR 16:0 QI07908 400.34196700000001 6.64 HMDB0000222 CAR 18:0 QI07810 428.37343129999999 6.52 HMDB0000848 DG 36:4 QI00852 634.54086770000004 1.55 HMDB0007248 DG 36:3 QI00853 636.55674499999998 1.55 HMDB0007219 DG 36:2 QI00855 638.57229459999996 1.55 HMDB0007218 DG 38:5 QI00863 660.55595140000003 1.55 HMDB0007199 TG 44:2 QI00695 764.6767509 1.49 HMDB0042279 TG 44:1 QI00696 766.69262519999995 1.49 HMDB0042301 TG 46:2 QI00703 792.70792519999998 1.49 HMDB0010419 PE 35:2 QI06912 730.53834180000001 5.67 HMDB0008901 LPC 14:0 QI08783 468.30856 7.92 HMDB0010379 LPC 15:0 QI08744 482.32428609999999 7.85 HMDB0010381 LPC 16:1 QI08737 494.32417129999999 7.84 HMDB0010383 LPC 16:0 QI08714 496.3397827 7.78 HMDB0010382 LPC 17:0 QI08670 510.35572569999999 7.72 HMDB0012108 LPC 18:2 QI08576 520.34011510000005 7.65 HMDB0010386 LPC 18:1 QI08647 522.35564199999999 7.7 HMDB0002815 LPC 18:0 QI08577 524.37123759999997 7.65 HMDB0010384 LPC 19:0 QI08534 538.38700029999995 7.6 NA LPC 20:4 QI08524 544.3391067 7.58 HMDB0010395 LPC 20:1 QI08535 550.38700019999999 7.6 HMDB0010391 LPC 20:0 QI08506 552.40269960000001 7.54 HMDB0010390 LPC 22:6 QI08567 568.33985099999995 7.64 HMDB0010404 LPC 22:5 QI08554 570.35544279999999 7.62 HMDB0010403 LPC 24:0 QI08329 608.46539659999996 7.31 HMDB0010405 LPC P-16:0 or LPC O-16:1 QI08553 480.34488340000001 7.62 HMDB0010407 LPC O-16:0 QI08766 482.36051379999998 7.9 HMDB0062195 LPC P-18:0 or LPC O-18:1 QI08731 508.37636609999998 7.81 HMDB0013122 LPC O-18:0 QI08702 510.39201029999998 7.76 HMDB0011149 PC P-30:0 or PC O-30:1 QI07916 690.54338280000002 6.65 HMDB0011203 PC P-32:1 or PC O-32:2 QI07879 716.55937919999997 6.6 HMDB0011269 PC P-32:0 or PC O-32:1 QI07940 718.57463640000003 6.67 HMDB0007896 PC O-32:0 QI07951 720.59039800000005 6.68 NA PC P-34:3 or PC O-34:4 QI07942 740.55674209999995 6.67 HMDB0011212 PC P-34:2 or PC O-34:3 QI07962 742.57391589999997 6.69 HMDB0011211 PC P-34:1 or PC O-34:2 QI07904 744.59047940000005 6.63 HMDB0011210 PC P-34:0 or PC O-34:1 QI07905 746.60576679999997 6.63 HMDB0011208 PC P-36:5 or PC O-36:6 QI07848 764.55876320000004 6.56 HMDB0008260 PC P-36:4 or PC O-36:5 QI07799 766.5748241 6.49 HMDB0011221 PC P-36:3 or PC O-36:4 QI07840 768.58987590000004 6.55 HMDB0011310 PC P-36:2 or PC O-36:3 QI07870 770.60589879999998 6.59 HMDB0011244 PC P-36:1 or PC O-36:2 QI07872 772.62171179999996 6.59 HMDB0011243 PC P-36:0 or PC O-36:1 QI07874 774.63725250000005 6.59 HMDB0008061 PC P-38:6 or PC O-38:7 QI07783 790.57448950000003 6.47 HMDB0011229 PC P-38:5 or PC O-38:6 QI07813 792.59028220000005 6.52 HMDB0011319 PC P-38:4 or PC O-38:5 QI07830 794.60613049999995 6.54 HMDB0011253 PC P-38:3 or PC O-38:4 QI07820 796.62174970000001 6.53 HMDB0011252 PC P-38:2 or PC O-38:3 QI07853 798.63614480000001 6.56 HMDB0011250 PC 28:0 QI08029 678.50693049999995 6.75 HMDB0007866 PC 30:2 QI07966 702.5075018 6.7 HMDB0007903 PC 30:1 QI07967 704.52261650000003 6.7 HMDB0007870 PC 30:0 QI07969 706.53805629999999 6.7 HMDB0007869 PC 31:1 QI07939 718.53870740000002 6.67 HMDB0007936 PC 31:0 QI07950 720.55444769999997 6.68 HMDB0007935 PC 32:2 QI07928 730.53862489999995 6.66 HMDB0007874 PC 32:0 QI07931 734.56915600000002 6.66 HMDB0007871 PC 33:2 QI07903 744.55440280000005 6.63 HMDB0007940 PC 33:1 QI07910 746.57029239999997 6.64 HMDB0007938 PC 34:4 QI07943 754.53606190000005 6.67 HMDB0007883 PC 34:2 QI07889 758.56943049999995 6.61 HMDB0007973 PC 34:1 QI07890 760.58456950000004 6.61 HMDB0007972 PC 35:3 QI07883 770.5689496 6.6 HMDB0007947 PC 35:2 QI07871 772.5854223 6.59 HMDB0007946 PC 36:5 QI07875 780.55321949999995 6.59 HMDB0008015 PC 36:4 QI07819 782.56868559999998 6.53 HMDB0007983 PC 36:3 QI07856 784.58522879999998 6.57 HMDB0008105 LPE 16:1 QI07702 452.276883 6.38 HMDB0011504 LPE 16:0 QI07664 454.29267019999998 6.35 HMDB0011503 LPE 18:1 QI07604 480.30846709999997 6.3 HMDB0011475 LPE 18:0 QI07573 482.32411209999998 6.27 HMDB0011130 LPE 20:4 QI07516 502.29278399999998 6.2 HMDB0011517 LPE 22:6 QI07494 526.29291620000004 6.18 HMDB0011526 LPE 22:5 QI07495 528.30866179999998 6.18 HMDB0011494 LPE P-18:0 or LPE O-18:1 QI07472 466.32917959999997 6.16 HMDB0240598 PE P-34:2 or PE O-34:3 QI06682 700.52790660000005 5.5 HMDB0011343 PE P-34:1 or PE O-34:2 QI06683 702.54350639999996 5.5 HMDB0008952 PE P-34:0 or PE O-34:1 QI06765 704.55967050000004 5.56 HMDB0008950 PE P-36:4 or PE O-36:5 QI06602 724.5277883 5.43 HMDB0011410 PE P-36:2 or PE O-36:3 QI06651 728.55995780000001 5.47 HMDB0011441 PE P-36:1 or PE O-36:2 QI06652 730.57522059999997 5.47 HMDB0011439 PE P-38:6 or PE O-38:7 QI06577 748.52770399999997 5.4 HMDB0011420 PE P-38:5 or PE O-38:6 QI06603 750.54383419999999 5.43 HMDB0011387 PE P-38:4 or PE O-38:5 QI06578 752.55969970000001 5.4 HMDB0005779 PE P-39:6 or PE O-39:7 QI06579 762.54352659999995 5.4 NA PE P-39:4 or PE O-39:5 QI06770 766.57474409999998 5.56 NA PE P-40:6 or PE O-40:7 QI06562 776.55929430000003 5.38 HMDB0011394 PE P-40:4 or PE O-40:5 QI06581 780.59108260000005 5.4 HMDB0009610 PE 30:0 QI06825 664.49156789999995 5.61 HMDB0008889 PE 32:1 QI06785 690.50706190000005 5.58 HMDB0008924 PE 34:2 QI06740 716.52273830000001 5.54 HMDB0008928 PE 34:1 QI06741 718.53834040000004 5.54 HMDB0008927 PE 36:4 QI06671 740.52272570000002 5.48 HMDB0008937 PE 36:3 QI06698 742.53874919999998 5.51 HMDB0009060 PE 36:2 QI06699 744.55407530000002 5.51 HMDB0008994 PE 37:4 QI06827 754.53836449999994 5.61 HMDB0008910 PE 38:6 QI06632 764.52273830000001 5.46 HMDB0009102 PE 38:4 QI06623 768.55406000000005 5.45 HMDB0009003 PE 40:6 QI06604 792.55416920000005 5.43 HMDB0009012 7-Methylguanine QI07081 166.0723946 5.8 HMDB0000897 1-Methylguanine QI06431 166.07245660000001 5.27 HMDB0003282 Deoxyadenosine QI06417 252.1090505 5.25 HMDB0000101 Adenosine QI06285 268.10371600000002 5.08 HMDB0000050 Inosine QI06192 269.08777800000001 4.96 HMDB0000195 1-Methyladenosine QI08705 282.11949509999999 7.77 HMDB0003331 Guanosine QI06554 284.09879719999998 5.38 HMDB0000133 Xanthosine QI05753 285.08273450000002 4.46 HMDB0000299 5'-Methylthioadenosine QI05638 298.09663110000002 4.29 HMDB0001173 1-Methylguanosine QI06354 298.11434680000002 5.18 HMDB0001563 Xanthine QI05251 153.04068000000001 3.85 HMDB0000292 Ectoine QI09382 143.08151319999999 9.0299999999999994 HMDB0240650 Deoxycytidine QI07332 228.097914 6.06 HMDB0000014 Cytidine QI07227 244.09271000000001 5.95 HMDB0000089 5-Methylcytidine QI07016 258.10840669999999 5.75 HMDB0000982 Cytosine TF03 112.0505 6.25 HMDB0000630 Thiamine QI09552 265.11160630000001 9.7200000000000006 HMDB0000235 Glycine TF08 76.039299999999997 8.06 HMDB0000123 beta-Alanine QI08929 90.054913540000001 8.08 HMDB0000056 Alanine QI08786 90.054932899999997 7.92 HMDB0000161 Dimethylglycine QI09186 104.0705608 8.66 HMDB0000092 Serine QI08727 106.0499167 7.8 HMDB0000187 Proline QI08987 116.0707326 8.1999999999999993 HMDB0000162 Guanidoacetic acid QI08848 118.0612642 7.99 HMDB0000128 Betaine QI09399 118.0863975 9.09 HMDB0000043 Valine TF16 118.0864 7.5 HMDB0000883 Threonine QI08678 120.0658301 7.73 HMDB0000167 Hydroxyproline QI08860 132.06560540000001 8 HMDB0000725 N-Acetylalanine QI05250 132.06567000000001 3.85 HMDB0000766 Creatine QI09055 132.07682339999999 8.42 HMDB0000064 Leucine TF10 132.1019 7.03 HMDB0000687 Isoleucine TF09 132.1019 7.17 HMDB0000172 Alloisoleucine QI08995 132.10199510000001 8.2100000000000009 HMDB0000557 Asparagine QI08912 133.06084849999999 8.06 HMDB0000168 Ornithine QI09498 133.0972677 9.4499999999999993 HMDB0000214 Aspartic acid QI08930 134.0448504 8.09 HMDB0000191 Proline betaine QI09461 144.10191660000001 9.32 HMDB0004827 4-Acetamidobutanoic acid QI05004 146.0811669 3.46 HMDB0003681 Glutamine QI08969 147.07637579999999 8.17 HMDB0000641 Lysine QI09523 147.112784 9.56 HMDB0000182 Glutamic acid QI08630 148.06037710000001 7.7 HMDB0000148 Methionine QI08235 150.0583388 7.11 HMDB0000696 Histidine QI09493 156.07680830000001 9.43 HMDB0000177 N(6)-Methyllysine QI09577 161.12849589999999 9.85 HMDB0002038 Methionine sulfoxide QI09265 166.0533246 8.7899999999999991 HMDB0002005 Phenylalanine TF11 166.08609999999999 6.77 HMDB0000159 3-Methylhistidine QI02878 170.09241789999999 10.24 HMDB0000479 N-Acetylornithine QI09136 175.10778579999999 8.52 HMDB0003357 Arginine QI09454 175.118943 9.31 HMDB0000517 N(6),N(6)-Dimethyl-lysine QI02908 175.14416750000001 10.43 HMDB0013287 Citrulline QI09115 176.1030097 8.5 HMDB0000904 Tyrosine TF15 182.08109999999999 6.9 HMDB0000158 N6-Acetyllysine QI09095 189.1233556 8.4700000000000006 HMDB0000206 Homoarginine QI09475 189.13466360000001 9.35 HMDB0000670 N-6-Trimethyllysine QI03043 189.15977520000001 11.43 HMDB0001325 N-Acetylglutamic acid QI05802 190.07108500000001 4.53 HMDB0001138 N-Acetylmethionine QI05008 192.0689333 3.46 HMDB0011745 Phenylacetylglycine QI04536 194.08128769999999 2.68 HMDB0000821 Symmetric dimethyl-arginine TF12 203.15020000000001 9.8000000000000007 HMDB0003334 Dimethylarginine TF05 203.15029999999999 9.93 HMDB0001539 Tryptophan TF14 205.09700000000001 6.58 HMDB0000929 N-Acetylarginine QI09007 217.1294977 8.24 HMDB0004620 Pantothenic acid QI04784 220.11789769999999 3.14 HMDB0000210 Cystine QI09437 241.0310369 9.24 HMDB0000192 Argininosuccinic acid QI09506 291.12964590000001 9.49 HMDB0000052 Pro-Pro QI09346 213.12339679999999 8.93 HMDB0011180 Ile-Pro QI08514 229.1546262 7.56 HMDB0011174 Ile-Ile QI07787 245.18592290000001 6.48 HMDB0028910 Tyr-Lys QI09373 310.17591540000001 9 HMDB0029110 Glutathione QI08818 308.09079029999998 7.96 HMDB0000125 N-Acetylputrescine QI08825 131.1180009 7.97 HMDB0002064 N-Acetylcadaverine QI09191 145.13357099999999 8.68 HMDB0002284 N1-Acetylspermidine QI09592 188.17575719999999 9.93 HMDB0001276 DMGV TF06 202.11869999999999 8.1 HMDB0240212 sn-Glycero-3-phosphocholine QI02941 258.10988140000001 10.67 HMDB0000086 Hypotaurine QI08955 110.027131 8.1300000000000008 HMDB0000965 Taurine QI07503 126.0220667 6.2 HMDB0000251 Diethanolamine QI08548 106.0862975 7.62 HMDB0004437 Trimethylamine N-oxide TF13 76.075699999999998 8.1999999999999993 HMDB0000925 Histamine QI09450 112.08701480000001 9.31 HMDB0000870 Spermidine QI02980 146.1651166 10.91 HMDB0001257 Spermine QI08177 203.22306839999999 6.96 HMDB0001256 Triethanolamine QI08711 150.1124719 7.78 HMDB0032538 Tributylamine QI07060 186.22164079999999 5.79 NA Carnitine QI09345 162.112425 8.93 HMDB0000062 Choline QI09029 104.1068882 8.34 HMDB0000097 Acetylcholine QI08716 146.11755930000001 7.79 HMDB0000895 Choline phosphate QI03122 184.0733591 11.99 HMDB0001565 Cyclohexylamine QI07762 100.11196099999999 6.45 HMDB0031404 N,N-Dicyclohexylamine QI07214 182.19035460000001 5.94 NA Methylguanidine QI08113 74.071266159999993 6.84 HMDB0001522 3-Guanidinopropanoic acid QI08498 132.076852 7.54 HMDB0013222 Myo-inositol QI07678 203.05264829999999 6.36 HMDB0000211 Creatinine QI07832 114.06637480000001 6.55 HMDB0000562 Biotin QI05391 245.0953676 3.99 HMDB0000030 Urocanic acid QI05836 139.05019010000001 4.58 HMDB0000301 Imidazolepropionic acid QI08480 141.06581600000001 7.51 HMDB0002271 Methylimidazoleacetic acid QI09365 141.06582610000001 8.98 HMDB0002820 Indoleacetic acid QI02277 176.07061179999999 1.95 HMDB0000197 Biopterin QI06392 238.0934001 5.22 HMDB0000468 Pterin QI06057 164.05666830000001 4.8099999999999996 HMDB0000802 Pyridoxal QI06082 168.06555159999999 4.83 HMDB0001545 Niacinamide QI05212 123.05549449999999 3.8 HMDB0001406 Nicotinic acid QI05136 124.0395487 3.66 HMDB0001488 Trigonelline QI09368 138.05498399999999 8.99 HMDB0000875 Kynurenic acid QI06437 190.05003780000001 5.28 HMDB0000715 Famotidine QI07409 338.0517964 6.11 HMDB0001919 Allantoin TF04 159.05109999999999 3.7 HMDB0000462 13-cis-Retinoic acid QI01403 301.21601920000001 1.73 HMDB0006219 1-DeoxyCer 18:0;O2/24:1 QI00956 634.65020609999999 1.59 NA Cer 18:1;O2/4:0 QI02486 370.33146199999999 1.96 NA Cer 18:1;O2/14:0 QI01855 510.48824869999999 1.84 HMDB0011773 Cer 18:1;O2/15:0 QI01832 524.50383299999999 1.83 HMDB0240685 Cer 18:1;O2/16:1 QI01807 536.50395470000001 1.82 HMDB0240686 Cer 18:1;O2/16:0 QI01808 538.51953260000005 1.82 HMDB0004949 Cer 18:1;O2/17:0 QI01811 552.53525690000004 1.82 HMDB0240678 Cer 18:1;O2/18:1 QI01739 564.53504699999996 1.81 HMDB0004948 Cer 18:1;O2/18:0 QI01740 566.55085280000003 1.81 HMDB0004950 Cer 18:1;O2/20:1 QI01629 592.56643480000002 1.79 NA Cer 18:1;O2/20:0 QI01630 594.58232940000005 1.79 HMDB0004951 Cer 18:1;O2/22:1 QI01633 620.59796519999998 1.79 NA Cer 18:1;O2/22:0 QI01634 622.61352120000004 1.79 HMDB0004952 Cer 18:1;O2/23:1 QI01569 634.61362589999999 1.78 NA Cer 18:1;O2/23:0 QI01547 636.62936639999998 1.77 NA Cer 18:1;O2/24:2 QI01548 646.61340680000001 1.77 NA Cer 18:1;O2/24:1 QI01549 648.62917709999999 1.77 HMDB0004953 Cer 18:1;O2/24:0 QI01512 650.64508939999996 1.76 HMDB0004956 Phytosphingosine QI07290 318.30003369999997 6.02 HMDB0004610 Sphinganine QI07126 302.30508780000002 5.84 HMDB0000269 C20 Sphinganine QI07073 330.33637140000002 5.79 NA C16 Sphingosine QI06953 272.25816300000002 5.71 NA C22 Sphingosine QI07004 356.35176819999998 5.74 NA Sphingosine QI07050 300.28945770000001 5.78 HMDB0000252 SM 18:1;O2/14:0 QI08301 675.54378910000003 7.26 HMDB0012097 SM 18:1;O2/15:0 QI08286 689.55954499999996 7.23 NA SM 18:1;O2/16:1 QI08278 701.55946129999995 7.2 HMDB0013464 SM 18:1;O2/16:0 QI08271 703.57497499999999 7.19 HMDB0010169 SM 18:1;O2/17:0 QI08247 717.59141629999999 7.14 NA SM 18:1;O2/18:3 QI08273 725.55705309999996 7.19 NA SM 18:1;O2/18:1 QI08244 729.59118639999997 7.12 HMDB0012101 SM 18:1;O2/18:0 QI08240 731.60658909999995 7.11 HMDB0001348 SM 18:1;O2/20:0 QI08209 759.63779120000004 7.04 HMDB0012102 SM 18:1;O2/22:0 QI08191 787.66930909999996 6.99 HMDB0012103 Glycodeoxycholic acid/Glycochenodeoxycholic acid QI05542 450.32138900000001 4.16 HMDB0000631 7alpha-Hydroxy-4-cholesten-3-one QI01615 401.3410768 1.79 HMDB0001993 Tridecylamine QI07063 200.2372799 5.79 NA N-Acetylisoputreanine QI08991 203.13898119999999 8.1999999999999993 HMDB0094713 N,N-dimethylhexadecylamine QI06830 270.31530379999998 5.62 NA GlcCer 18:1;O2/18:0 QI02570 728.60394410000004 1.96 HMDB0004972 GlcCer 18:1;O2/20:0 QI02575 756.63513999999998 1.96 HMDB0004973 GlcCer 18:2;O2/22:0 QI02578 782.65068080000003 1.96 NA GlcCer 18:1;O2/22:0 QI02579 784.66655709999998 1.96 HMDB0004974 GlcCer 18:1;O2/23:0 QI02582 798.68211280000003 1.96 NA METABOLITES_END #END