#METABOLOMICS WORKBENCH juliehaines_20210329_112445 DATATRACK_ID:2546 STUDY_ID:ST001735 ANALYSIS_ID:AN002824 PROJECT_ID:PR001110 VERSION 1 CREATED_ON April 2, 2021, 5:47 am #PROJECT PR:PROJECT_TITLE The COVIDome Explorer Researcher Portal (Red blood cells) PR:PROJECT_SUMMARY COVID-19 pathology involves dysregulation of diverse molecular, cellular, and PR:PROJECT_SUMMARY physiological processes. In order to expedite integrated and collaborative PR:PROJECT_SUMMARY COVID-19 research, we completed multi-omics analysis of hospitalized COVID-19 PR:PROJECT_SUMMARY patients including matched analysis of the whole blood transcriptome, plasma PR:PROJECT_SUMMARY proteomics with two complementary platforms, cytokine profiling, plasma and red PR:PROJECT_SUMMARY blood cell metabolomics, deep immune cell phenotyping by mass cytometry, and PR:PROJECT_SUMMARY clinical data annotation. We refer to this multidimensional dataset as the PR:PROJECT_SUMMARY COVIDome. We then created the COVIDome Explorer, an online researcher portal PR:PROJECT_SUMMARY where the data can be analyzed and visualized in real time. We illustrate here PR:PROJECT_SUMMARY the use of the COVIDome dataset through a multi-omics analysis of biosignatures PR:PROJECT_SUMMARY associated with C-reactive protein (CRP), an established marker of poor PR:PROJECT_SUMMARY prognosis in COVID-19, revealing associations between CRP levels and PR:PROJECT_SUMMARY damage-associated molecular patterns, depletion of protective serpins, and PR:PROJECT_SUMMARY mitochondrial metabolism dysregulation. We expect that the COVIDome Explorer PR:PROJECT_SUMMARY will rapidly accelerate data sharing, hypothesis testing, and discoveries PR:PROJECT_SUMMARY worldwide. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303 PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE The COVIDome Explorer Researcher Portal (Red Blood Cells) ST:STUDY_SUMMARY COVID-19 pathology involves dysregulation of diverse molecular, cellular, and ST:STUDY_SUMMARY physiological processes. In order to expedite integrated and collaborative ST:STUDY_SUMMARY COVID-19 research, we completed multi-omics analysis of hospitalized COVID-19 ST:STUDY_SUMMARY patients including matched analysis of the whole blood transcriptome, plasma ST:STUDY_SUMMARY proteomics with two complementary platforms, cytokine profiling, plasma and red ST:STUDY_SUMMARY blood cell metabolomics, deep immune cell phenotyping by mass cytometry, and ST:STUDY_SUMMARY clinical data annotation. We refer to this multidimensional dataset as the ST:STUDY_SUMMARY COVIDome. We then created the COVIDome Explorer, an online researcher portal ST:STUDY_SUMMARY where the data can be analyzed and visualized in real time. We illustrate here ST:STUDY_SUMMARY the use of the COVIDome dataset through a multi-omics analysis of biosignatures ST:STUDY_SUMMARY associated with C-reactive protein (CRP), an established marker of poor ST:STUDY_SUMMARY prognosis in COVID-19, revealing associations between CRP levels and ST:STUDY_SUMMARY damage-associated molecular patterns, depletion of protective serpins, and ST:STUDY_SUMMARY mitochondrial metabolism dysregulation. We expect that the COVIDome Explorer ST:STUDY_SUMMARY will rapidly accelerate data sharing, hypothesis testing, and discoveries ST:STUDY_SUMMARY worldwide. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303 ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #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 - CUcovID_0001 COVID_Status:Positive | Sex:Male | Age:77 RAW_FILE_NAME=F2-03-39 SUBJECT_SAMPLE_FACTORS - CUcovID_0002 COVID_Status:Positive | Sex:Female | Age:44 RAW_FILE_NAME=F2-03-74 SUBJECT_SAMPLE_FACTORS - CUcovID_0003 COVID_Status:Positive | Sex:Female | Age:29 RAW_FILE_NAME=F2-03-28 SUBJECT_SAMPLE_FACTORS - CUcovID_0004 COVID_Status:Negative | Sex:Male | Age:38 RAW_FILE_NAME=F2-03-115 SUBJECT_SAMPLE_FACTORS - CUcovID_0005 COVID_Status:Positive | Sex:Male | Age:61 RAW_FILE_NAME=F2-03-36 SUBJECT_SAMPLE_FACTORS - CUcovID_0006 COVID_Status:Negative | Sex:Female | Age:41 RAW_FILE_NAME=F2-03-35 SUBJECT_SAMPLE_FACTORS - CUcovID_0007 COVID_Status:Positive | Sex:Male | Age:28 RAW_FILE_NAME=F2-03-113 SUBJECT_SAMPLE_FACTORS - CUcovID_0008 COVID_Status:Positive | Sex:Female | Age:39 RAW_FILE_NAME=F2-03-02 SUBJECT_SAMPLE_FACTORS - CUcovID_0009 COVID_Status:Positive | Sex:Female | Age:25 RAW_FILE_NAME=F2-03-19 SUBJECT_SAMPLE_FACTORS - CUcovID_0010 COVID_Status:Positive | Sex:Male | Age:71 RAW_FILE_NAME=F2-03-03 SUBJECT_SAMPLE_FACTORS - CUcovID_0011 COVID_Status:Positive | Sex:Male | Age:79 RAW_FILE_NAME=F2-03-30 SUBJECT_SAMPLE_FACTORS - CUcovID_0012 COVID_Status:Positive | Sex:Male | Age:42 RAW_FILE_NAME=F2-03-112 SUBJECT_SAMPLE_FACTORS - CUcovID_0013 COVID_Status:Positive | Sex:Male | Age:42 RAW_FILE_NAME=F2-03-07 SUBJECT_SAMPLE_FACTORS - CUcovID_0014 COVID_Status:Positive | Sex:Female | Age:53 RAW_FILE_NAME=F2-03-87 SUBJECT_SAMPLE_FACTORS - CUcovID_0016 COVID_Status:Positive | Sex:Male | Age:41 RAW_FILE_NAME=F2-03-55 SUBJECT_SAMPLE_FACTORS - CUcovID_0017 COVID_Status:Negative | Sex:Female | Age:36 RAW_FILE_NAME=F2-03-70 SUBJECT_SAMPLE_FACTORS - 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CUcovID_0082 COVID_Status:Negative | Sex:Male | Age:under 20 RAW_FILE_NAME=F2-03-98 SUBJECT_SAMPLE_FACTORS - CUcovID_0083 COVID_Status:Negative | Sex:Male | Age:47 RAW_FILE_NAME=F2-03-72 SUBJECT_SAMPLE_FACTORS - CUcovID_0084 COVID_Status:Negative | Sex:Male | Age:25 RAW_FILE_NAME=F2-03-84 SUBJECT_SAMPLE_FACTORS - CUcovID_0085 COVID_Status:Positive | Sex:Female | Age:under 20 RAW_FILE_NAME=F2-03-104 SUBJECT_SAMPLE_FACTORS - CUcovID_0086 COVID_Status:Negative | Sex:Male | Age:23 RAW_FILE_NAME=F2-03-110 SUBJECT_SAMPLE_FACTORS - CUcovID_0087 COVID_Status:Positive | Sex:Female | Age:21 RAW_FILE_NAME=F2-03-01 SUBJECT_SAMPLE_FACTORS - CUcovID_0088 COVID_Status:Positive | Sex:Female | Age:under 20 RAW_FILE_NAME=F2-03-91 SUBJECT_SAMPLE_FACTORS - CUcovID_0089 COVID_Status:Positive | Sex:Male | Age:60 RAW_FILE_NAME=F2-03-97 SUBJECT_SAMPLE_FACTORS - CUcovID_0090 COVID_Status:Positive | Sex:Female | Age:43 RAW_FILE_NAME=F2-03-37 SUBJECT_SAMPLE_FACTORS - CUcovID_0091 COVID_Status:Negative | Sex:Male | Age:35 RAW_FILE_NAME=F2-03-79 SUBJECT_SAMPLE_FACTORS - CUcovID_0092 COVID_Status:Positive | Sex:Female | Age:under 20 RAW_FILE_NAME=F2-03-29 SUBJECT_SAMPLE_FACTORS - CUcovID_0093 COVID_Status:Negative | Sex:Male | Age:26 RAW_FILE_NAME=F2-03-08 SUBJECT_SAMPLE_FACTORS - CUcovID_0094 COVID_Status:Negative | Sex:Female | Age:31 RAW_FILE_NAME=F2-03-117 SUBJECT_SAMPLE_FACTORS - CUcovID_0095 COVID_Status:Negative | Sex:Female | Age:76 RAW_FILE_NAME=F2-03-16 SUBJECT_SAMPLE_FACTORS - CUcovID_0096 COVID_Status:Positive | Sex:Male | Age:43 RAW_FILE_NAME=F2-03-11 SUBJECT_SAMPLE_FACTORS - CUcovID_0097 COVID_Status:Negative | Sex:Male | Age:71 RAW_FILE_NAME=F2-03-66 SUBJECT_SAMPLE_FACTORS - CUcovID_0098 COVID_Status:Positive | Sex:Male | Age:61 RAW_FILE_NAME=F2-03-116 SUBJECT_SAMPLE_FACTORS - CUcovID_0100 COVID_Status:Positive | Sex:Female | Age:23 RAW_FILE_NAME=F2-03-27 SUBJECT_SAMPLE_FACTORS - CUcovID_0101 COVID_Status:Positive | Sex:Male | Age:20 RAW_FILE_NAME=F2-03-49 SUBJECT_SAMPLE_FACTORS - CUcovID_0102 COVID_Status:Positive | Sex:Female | Age:57 RAW_FILE_NAME=F2-03-109 SUBJECT_SAMPLE_FACTORS - CUcovID_0104 COVID_Status:Positive | Sex:Male | Age:79 RAW_FILE_NAME=F2-03-85 SUBJECT_SAMPLE_FACTORS - CUcovID_0105 COVID_Status:Negative | Sex:Male | Age:59 RAW_FILE_NAME=F2-03-101 SUBJECT_SAMPLE_FACTORS - CUcovID_0106 COVID_Status:Positive | Sex:Female | Age:21 RAW_FILE_NAME=F2-03-122 SUBJECT_SAMPLE_FACTORS - CUcovID_0107 COVID_Status:Positive | Sex:Male | Age:26 RAW_FILE_NAME=F2-03-120 SUBJECT_SAMPLE_FACTORS - CUcovID_0108 COVID_Status:Positive | Sex:Male | Age:45 RAW_FILE_NAME=F2-03-121 SUBJECT_SAMPLE_FACTORS - CUcovID_0109 COVID_Status:Positive | Sex:Male | Age:30 RAW_FILE_NAME=F2-03-119 #COLLECTION CO:COLLECTION_SUMMARY Study design, participant recruitment, and clinical data capture. Research CO:COLLECTION_SUMMARY participants were recruited and consented for participation in the COVID Biobank CO:COLLECTION_SUMMARY of the University of Colorado Anschutz Medical Campus [Colorado Multiple CO:COLLECTION_SUMMARY Institutional Review Board (COMIRB) Protocol # 20-0685]. Data was generated from CO:COLLECTION_SUMMARY deidentified biospecimens and linked to demographics and clinical metadata CO:COLLECTION_SUMMARY procured through the Health Data Compass of the University of Colorado under CO:COLLECTION_SUMMARY COMIRB Protocol # 20-1700. Participants were hospitalized either at Children’s CO:COLLECTION_SUMMARY Hospital Colorado or the University of Colorado Hospital. COVID-19 status was CO:COLLECTION_SUMMARY defined by a positive PCR reaction and/or antibody test. Cohort characteristics CO:COLLECTION_SUMMARY can be found in Supp. File 1. METHOD DETAILS. Blood processing. Blood samples CO:COLLECTION_SUMMARY were collected into EDTA tubes, PAXgene RNA, and sodium heparin tubes. After CO:COLLECTION_SUMMARY centrifugation, EDTA plasma was used for MS proteomics, SOMAscan® proteomics, CO:COLLECTION_SUMMARY as well as multiplex immunoassays using MSD technology for both cytokine CO:COLLECTION_SUMMARY profiles and seroconversion assays. From sodium heparin tubes, PBMCs were CO:COLLECTION_SUMMARY obtained by the Ficoll gradient method before cryopreservation and assembly of CO:COLLECTION_SUMMARY batches for MC analysis. CO:SAMPLE_TYPE Red blood cells #TREATMENT TR:TREATMENT_SUMMARY n/a #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were thawed on ice and extracted via a modified Folch method SP:SAMPLEPREP_SUMMARY (chloroform/methanol/water 8:4:3), which completely inactivates other SP:SAMPLEPREP_SUMMARY coronaviruses, such as MERS-CoV. Briefly, 20 μL of sample was diluted in 130 SP:SAMPLEPREP_SUMMARY μL of LC-MS grade water, 600 μL of ice-cold chloroform/methanol (2:1) was SP:SAMPLEPREP_SUMMARY added, and the samples were vortexed for 10 seconds. Samples were then incubated SP:SAMPLEPREP_SUMMARY at 4°C for 5 minutes, quickly vortexed (5 seconds), and centrifuged at 14,000 g SP:SAMPLEPREP_SUMMARY for 10 minutes at 4°C. The top (i.e., aqueous) phase was transferred to a new SP:SAMPLEPREP_SUMMARY tube for metabolomics analysis and flash frozen. The bottom (i.e., organic) SP:SAMPLEPREP_SUMMARY phase was transferred to a new tube for lipidomics analysis, then dried under N2 SP:SAMPLEPREP_SUMMARY flow. UHPLC-MS metabolomics. Analyses were performed using a Vanquish UHPLC SP:SAMPLEPREP_SUMMARY coupled online to a Q Exactive high resolution mass spectrometer (Thermo Fisher SP:SAMPLEPREP_SUMMARY Scientific, Bremen, Germany). Samples (10 uL per injection) were randomized and SP:SAMPLEPREP_SUMMARY analyzed in positive and negative electrospray ionization modes (separate runs) SP:SAMPLEPREP_SUMMARY using a 5-minute C18 gradient on a Kinetex C18 column (Phenomenex) as described SP:SAMPLEPREP_SUMMARY (Nemkov et al., 2019). Data were analyzed using Maven (Princeton University, SP:SAMPLEPREP_SUMMARY Princeton, NJ, USA) in conjunction with the KEGG database and an in-house SP:SAMPLEPREP_SUMMARY standard library. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY After sample randomization, 10 μL of extracts were injected into a Thermo CH:CHROMATOGRAPHY_SUMMARY Vanquish UHPLC system (San Jose, CA, USA) and resolved on a Kinetex C18 column CH:CHROMATOGRAPHY_SUMMARY (150 × 2.1 mm, 1.7 μm, Phenomenex, Torrance, CA, USA) at 450 μL/min through a CH:CHROMATOGRAPHY_SUMMARY 5 min gradient from 5 to 95% organic solvent B (mobile phases: A = water, 0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid; B = acetonitrile, 0.1% formic acid) in positive ion mode. Solvent CH:CHROMATOGRAPHY_SUMMARY gradient: 0-0.5 min 5% B, 0.5-1.1 min 5-95% B, 1.1-2.75 min hold at 95% B, CH:CHROMATOGRAPHY_SUMMARY 2.75-3 min 95-5% B, 3-5 min hold at 5% B. CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 2.1 x 150 mm, 1.7 um CH:FLOW_RATE 450 ul/min CH:COLUMN_TEMPERATURE 45 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms, MS:MS_COMMENTS microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV, MS:MS_COMMENTS capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas MS:MS_COMMENTS 0 (all nitrogen). #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples CUcovID_0043 CUcovID_0067 CUcovID_0092 CUcovID_0085 CUcovID_0101 CUcovID_0057 CUcovID_0026 CUcovID_0052 CUcovID_0098 CUcovID_0049 CUcovID_0039 CUcovID_0087 CUcovID_0047 CUcovID_0070 CUcovID_0089 CUcovID_0002 CUcovID_0084 CUcovID_0035 CUcovID_0088 CUcovID_0024 CUcovID_0056 CUcovID_0082 CUcovID_0081 CUcovID_0086 CUcovID_0062 CUcovID_0031 CUcovID_0095 CUcovID_0019 CUcovID_0102 CUcovID_0045 CUcovID_0003 CUcovID_0090 CUcovID_0096 CUcovID_0011 CUcovID_0046 CUcovID_0080 CUcovID_0071 CUcovID_0009 CUcovID_0059 CUcovID_0018 CUcovID_0029 CUcovID_0077 CUcovID_0065 CUcovID_0012 CUcovID_0041 CUcovID_0040 CUcovID_0075 CUcovID_0072 CUcovID_0063 CUcovID_0069 CUcovID_0028 CUcovID_0105 CUcovID_0022 CUcovID_0091 CUcovID_0083 CUcovID_0079 CUcovID_0021 CUcovID_0038 CUcovID_0093 CUcovID_0094 CUcovID_0006 CUcovID_0017 CUcovID_0044 CUcovID_0073 CUcovID_0023 CUcovID_0027 CUcovID_0097 CUcovID_0037 CUcovID_0048 CUcovID_0025 CUcovID_0076 CUcovID_0036 CUcovID_0066 CUcovID_0050 CUcovID_0078 CUcovID_0054 CUcovID_0109 CUcovID_0064 CUcovID_0014 CUcovID_0068 CUcovID_0030 CUcovID_0074 CUcovID_0061 CUcovID_0106 CUcovID_0100 CUcovID_0051 CUcovID_0008 CUcovID_0055 CUcovID_0016 CUcovID_0042 CUcovID_0020 CUcovID_0104 CUcovID_0033 CUcovID_0013 CUcovID_0108 CUcovID_0010 CUcovID_0005 CUcovID_0001 CUcovID_0007 CUcovID_0060 CUcovID_0004 CUcovID_0107 Factors COVID_Status:Positive | Sex:Male | Age:21 COVID_Status:Positive | Sex:Male | Age:under 20 COVID_Status:Positive | Sex:Female | Age:under 20 COVID_Status:Positive | Sex:Female | Age:under 20 COVID_Status:Positive | Sex:Male | Age:20 COVID_Status:Positive | Sex:Male | Age:under 20 COVID_Status:Positive | Sex:Female | Age:53 COVID_Status:Negative | Sex:Male | Age:43 COVID_Status:Positive | Sex:Male | Age:61 COVID_Status:Positive | Sex:Male | Age:50 COVID_Status:Negative | Sex:Female | Age:38 COVID_Status:Positive | Sex:Female | Age:21 COVID_Status:Positive | Sex:Male | Age:59 COVID_Status:Positive | Sex:Male | Age:69 COVID_Status:Positive | Sex:Male | Age:60 COVID_Status:Positive | Sex:Female | Age:44 COVID_Status:Negative | Sex:Male | Age:25 COVID_Status:Positive | Sex:Female | Age:23 COVID_Status:Positive | Sex:Female | Age:under 20 COVID_Status:Positive | Sex:Female | Age:under 20 COVID_Status:Positive | Sex:Male | Age:under 20 COVID_Status:Negative | Sex:Male | Age:under 20 COVID_Status:Negative | Sex:Male | Age:25 COVID_Status:Negative | Sex:Male | Age:23 COVID_Status:Positive | Sex:Male | Age:under 20 COVID_Status:Negative | Sex:Male | Age:50 COVID_Status:Negative | Sex:Female | Age:76 COVID_Status:Positive | Sex:Female | Age:60 COVID_Status:Positive | Sex:Female | Age:57 COVID_Status:Positive | Sex:Female | Age:46 COVID_Status:Positive | Sex:Female | Age:29 COVID_Status:Positive | Sex:Female | Age:43 COVID_Status:Positive | Sex:Male | Age:43 COVID_Status:Positive | Sex:Male | Age:79 COVID_Status:Positive | Sex:Male | Age:54 COVID_Status:Positive | Sex:Female | Age:35 COVID_Status:Positive | Sex:Female | Age:49 COVID_Status:Positive | Sex:Female | Age:25 COVID_Status:Positive | Sex:Male | Age:55 COVID_Status:Positive | Sex:Female | Age:45 COVID_Status:Positive | Sex:Male | Age:47 COVID_Status:Positive | Sex:Female | Age:49 COVID_Status:Positive | Sex:Male | Age:34 COVID_Status:Positive | Sex:Male | Age:42 COVID_Status:Positive | Sex:Male | Age:33 COVID_Status:Positive | Sex:Female | Age:61 COVID_Status:Positive | Sex:Female | Age:41 COVID_Status:Negative | Sex:Male | Age:67 COVID_Status:Negative | Sex:Female | Age:43 COVID_Status:Positive | Sex:Female | Age:56 COVID_Status:Negative | Sex:Female | Age:34 COVID_Status:Negative | Sex:Male | Age:59 COVID_Status:Positive | Sex:Female | Age:39 COVID_Status:Negative | Sex:Male | Age:35 COVID_Status:Negative | Sex:Male | Age:47 COVID_Status:Negative | Sex:Female | Age:34 COVID_Status:Positive | Sex:Male | Age:24 COVID_Status:Negative | Sex:Female | Age:39 COVID_Status:Negative | Sex:Male | Age:26 COVID_Status:Negative | Sex:Female | Age:31 COVID_Status:Negative | Sex:Female | Age:41 COVID_Status:Negative | Sex:Female | Age:36 COVID_Status:Negative | Sex:Female | Age:80 COVID_Status:Negative | Sex:Male | Age:54 COVID_Status:Negative | Sex:Male | Age:63 COVID_Status:Negative | Sex:Female | Age:36 COVID_Status:Negative | Sex:Male | Age:71 COVID_Status:Negative | Sex:Female | Age:30 COVID_Status:Negative | Sex:Male | Age:60 COVID_Status:Positive | Sex:Female | Age:56 COVID_Status:Negative | Sex:Male | Age:65 COVID_Status:Positive | Sex:Male | Age:under 20 COVID_Status:Positive | Sex:Male | Age:under 20 COVID_Status:Positive | Sex:Female | Age:under 20 COVID_Status:Positive | Sex:Female | Age:under 20 COVID_Status:Positive | Sex:Male | Age:46 COVID_Status:Positive | Sex:Male | Age:30 COVID_Status:Negative | Sex:Male | Age:66 COVID_Status:Positive | Sex:Female | Age:53 COVID_Status:Positive | Sex:Male | Age:52 COVID_Status:Positive | Sex:Male | Age:60 COVID_Status:Positive | Sex:Female | Age:61 COVID_Status:Positive | Sex:Male | Age:51 COVID_Status:Positive | Sex:Female | Age:21 COVID_Status:Positive | Sex:Female | Age:23 COVID_Status:Negative | Sex:Male | Age:42 COVID_Status:Positive | Sex:Female | Age:39 COVID_Status:Positive | Sex:Female | Age:54 COVID_Status:Positive | Sex:Male | Age:41 COVID_Status:Positive | Sex:Male | Age:55 COVID_Status:Positive | Sex:Male | Age:50 COVID_Status:Positive | Sex:Male | Age:79 COVID_Status:Positive | Sex:Female | Age:29 COVID_Status:Positive | Sex:Male | Age:42 COVID_Status:Positive | Sex:Male | Age:45 COVID_Status:Positive | Sex:Male | Age:71 COVID_Status:Positive | Sex:Male | Age:61 COVID_Status:Positive | Sex:Male | Age:77 COVID_Status:Positive | Sex:Male | Age:28 COVID_Status:Positive | Sex:Female | Age:38 COVID_Status:Negative | Sex:Male | Age:38 COVID_Status:Positive | Sex:Male | Age:26 3-Methyleneoxindole 3041059 2333195 2775142 2112714 1869078 1407435 3579859 2543132 3054913 4715292 4374264 524863 5144144 2248197 2176763 826703 1343554 3262438 2165640 1650638 1246250 4752412 3917686 1353779 3498570 2589000 2582698 2577825 5331804 3145896 2535092 1576066 3329428 2585117 1762339 2354378 2197996 2170838 3146264 2317159 2564678 2731415 2085053 2201728 2063212 4177235 3475829 6386060 3266933 3259726 4872543 2309880 3959304 1805527 5926746 2144743 2959595 2928410 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119365 178798 152392 145862 36512 859136 209108 54951 82412 234268 337489 127358 60347 122214 125318 234731 180828 661856 300631 187558 227350 374062 197983 81799 62290 53905 181718 254845 107500 411007 126595 141108 97004 154209 166043 1031995 187910 1092719 633901 90416 1228558 182860 269853 127413 376248 90309 3879577 205717 1028530 48998 776640 65992 840137 5235478 609203 272820 148441 85253 676357 110494 178338 271099 90843 87179 435172 57678 100883 90719 104621 452443 59686 1112055 90439 317540 62267 80081 199376 588387 157422 169657 99033 700669 295181 855987 68400 180139 178329 114397 307327 94516 Asparagine 970467 894608 2001099 1033222 11340 1332081 1465535 738654 414064 1200814 903931 775315 1072594 1107900 1113862 1464917 1009370 870032 1442664 1011656 823843 714149 1950486 946074 31026 1310667 916048 673430 719335 1351065 1140705 1810639 917261 1583385 1072283 818712 1275850 600041 843710 1072943 813617 1324345 1265247 888458 1408637 1321576 1418306 1119449 719530 1122378 1004269 1135966 1007832 676225 884248 933694 642679 629228 2294173 848912 1071453 1209487 663111 1097892 1206614 1757624 806271 2594637 819231 1291067 2224378 450131 1007492 574617 1920269 842090 705526 1029253 775956 637278 928980 1210778 914254 506334 1684830 670255 743455 662360 1033007 1197560 960323 1249035 770303 854421 579145 995501 768294 1367760 957669 1005613 800817 882249 Aspartate 492517 2169853 8233262 2189988 1666076 6269098 3280178 1107384 2763634 632799 429101 6209118 2494595 7107626 2193620 2295428 278392 3403903 5495952 3233475 1071824 2643831 5187764 3994593 3793012 1440430 1960016 219128 2310703 1992235 5546086 1731216 950940 2634256 4284820 5031272 3841939 1007875 2542627 4603232 2880239 5240422 4709844 2650536 572932 5469284 997737 3107972 2319714 2820577 953545 1005656 422915 3975458 4015035 907439 1268058 2480063 2856060 3182552 1500208 2843556 7759488 4601270 1111198 2664471 1170032 2485447 1363721 304290 5532596 334003 2076517 1724928 8368002 2494178 4600882 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73979240 99484140 105882200 14642830 99206520 100424100 64543180 72812150 117003800 84149940 51920440 80210910 45647920 103277200 43093810 44396520 58074220 55296540 77210050 47549200 51922940 40660000 59869930 47788080 43218070 87255910 60395280 43558830 61060480 80064860 70536170 42460460 46958890 142639000 75780270 71973130 41637160 69863140 65962170 72820650 78448730 45129420 74755820 94391550 153647400 208209200 89474420 133396700 71947270 115792300 71645880 53445110 116787300 77217360 38401400 137440600 92902620 146540500 126671300 135410100 78708340 118218200 101625200 78962500 93889800 29308550 63096440 125127100 27156460 100745100 66378600 59806320 67392300 53587240 47694130 44800640 71799000 149329000 99062570 66404400 229128100 82657180 59713360 53103400 48953360 55627550 63998780 144895700 108339600 65112880 96733860 53078500 76599840 72186320 Creatine 1946030000 467151900 370283600 494446600 253962800 229834700 324400700 208841800 208024300 870794200 321450600 176944600 150204400 307045600 482102500 463677100 485439600 580301000 717159700 495634000 311282900 741405100 614607300 151857200 125975800 260116900 537877600 204591400 511344200 830000100 249990000 435180300 432971900 647272100 223381200 259499300 354325400 390144100 272471200 262657700 297250400 447271700 228565400 553013100 450310900 751335900 376552900 561978800 468040300 324080900 655516700 372238800 1137837000 520720100 309099500 445552600 224053900 617936100 527719200 516874100 723728700 335121000 642279400 417097700 621596200 1216041000 688457200 441170600 446141800 244879400 1212561000 230829600 309313700 200504300 240609800 255947100 144012200 426930800 300768700 209962600 237802400 323458100 171529300 458282200 376084500 746721700 402177700 326416100 685949100 264305800 174599800 408979500 209898800 228668000 651363200 501709700 273108700 201488600 396758400 485540200 930759500 385327400 Creatinine 23257270 64714860 28010290 33130230 29731980 31857510 36392140 42326580 55271710 59335200 39098610 14382620 47036650 87808420 40678140 23201870 55909540 35678940 33296700 16423680 45340410 61239920 32417410 37370380 32535940 62246300 50815060 34179720 33563470 42584040 44511280 27991180 49333280 41908690 173133100 36960640 24167640 28501200 43087900 33283500 45828660 31958530 68677780 49253530 35926010 45568640 36712440 55175080 40899390 49153280 47723240 46220360 31405300 370825400 42568840 203481300 42501880 43015470 52623160 31262130 43080570 22382840 54908400 54940450 104338600 137118900 67786180 32415220 49506910 39263370 186538200 17567230 36512980 11182470 21861420 36751810 30659310 65315540 33173860 51571070 41461590 81497450 39220380 44087010 31717330 58579740 30887720 33281740 67593860 34371780 41995240 87995910 20315800 36194940 35259280 310560100 32353010 67991510 34974320 38515810 38721390 36289680 Cys-Gly 1902776 2809615 3571392 2686653 2366609 2500074 1828752 815484 1325800 2180593 2293466 1738341 3865306 3769048 2223927 1052357 2034848 2327710 2336015 3372535 1998228 2495127 3068319 3732934 2664471 2645927 3402971 2516162 2525644 3291589 3486941 1622325 2620975 2621234 2784704 1900479 3235285 2531803 3509989 3467960 2004134 2702365 3554273 4142588 3044035 4378612 2217962 2068527 2261919 1390022 4115650 3110185 2587760 2742645 3269408 2669973 3062630 3255610 3739444 2878188 3995242 3345639 2944916 3287502 2675189 2242978 3293278 3047070 2100320 2411790 1795798 1777315 2537232 1205007 3935371 2955760 2118713 2657555 2761121 2806751 3664620 2749255 3002535 2503391 3048683 2719119 2116162 1407202 2016872 2421808 1864808 2166266 2598446 2426084 1618548 2397212 2760679 2977274 3514508 2728160 2406753 2854122 Cysteine 116278 52771 137578 155945 116601 188130 432981 271825 511506 95738 97140 143726 142087 164702 92953 103498 42491 326280 247153 33471 31400 189189 238502 71399 59019 138183 97566 81741 97729 106293 138840 142868 196232 83106 109152 64515 91292 160228 290994 132181 104813 143832 62489 28920 112323 136151 107661 394912 97282 153035 171200 50515 129757 122548 198005 85307 201648 28594 435089 77560 375631 45588 745971 111196 221829 225127 99272 308433 74616 115453 356483 123161 297133 162745 136914 147064 280661 118886 82877 113356 106491 628504 108866 786383 94067 278352 91507 96439 98990 140667 150394 81775 113672 139499 233935 1006248 120803 115517 114333 91731 100180 96881 Dimethylglycine 3582005 2301023 6190026 4504806 2719958 3790626 5974656 3318532 3909400 5986166 3336155 1858700 7318590 3609609 4106350 1888572 1578745 4574408 2952308 3798320 7175708 2922842 2639249 2339450 4980059 4329346 3235852 5638380 5169206 3787723 3763372 5109706 7037850 5706562 2997991 5328806 4059267 1779302 4681054 7608816 4867604 3919933 4337150 3249281 4869484 7804068 3518261 5279614 3431064 4790250 6439070 3110998 3312240 3905588 2770133 8637704 4030835 1506719 6157048 5049188 2581131 2366696 3995064 2004600 7137022 4331783 2150424 5536926 2944245 2142624 4953476 5009146 3881420 2661657 2091203 7605902 4056223 3251787 5767786 6516886 3154701 8193360 3840062 9372028 2159824 3273734 4184661 6225424 7407598 6345468 4505036 3408291 3817220 6025964 6134118 6630804 4621636 4394488 1209452 3945633 1500949 5050624 gamma-Glutamyl-gamma-aminobutyrate 35946 447226 60988 144356 91496 292167 41652 44423 33472 57162 20619 12576 45992 748893 259659 65781 45287 99763 35829 20103 14176 57337 125422 57601 242185 75288 69361 153892 179131 310525 55609 30501 95799 88634 124528 603172 110340 32212 265048 105673 220288 71901 217919 176445 39159 159084 20791 78932 43117 29299 126876 256176 111922 291626 72708 501596 47098 44252 69718 96857 105038 105243 81110 199237 68442 81415 148242 129399 53782 57957 100329 39027 49322 75365 43142 69029 34008 26299 119218 91587 24859 33471 23764 71277 141712 44655 145009 43090 370839 26399 33555 312387 98731 31172 26425 209800 51878 82640 94456 107896 93251 50543 gamma-L-Glutamyl-D-alanine 72112 186975 90247 128288 76584 227797 157737 29472 74560 121022 65525 19828 58315 139331 173782 116616 110989 215856 84284 37882 8392 59872 38674 123303 65514 18028 59822 91718 168646 362608 38538 54900 17042 73013 168851 113853 17252 61589 105636 76549 281628 112767 28077 80304 110042 87458 86322 84046 69735 204057 117295 180847 105776 45438 111603 26747 117835 98253 535501 101974 83687 76913 74025 82678 63030 213333 121959 107971 45656 138600 8703 59992 53915 138260 40946 62068 124630 20025 65875 53525 19595 58531 55293 140790 64147 39943 50808 103643 27649 119902 39116 155988 144426 43214 26730 141840 14851 92809 145617 103653 103134 61483 gamma-L-Glutamyl-L-cysteine 281394 347320 2304317 410448 1304353 245942 95997 50120 53680 2473829 462260 644113 1909246 949203 169697 842909 901394 136935 549804 1420648 1095889 543901 161004 575258 1818199 801310 2181754 1765517 713869 477247 2103241 577936 101607 996848 1044773 339751 1569851 1188113 4769534 2365418 1096727 1331188 3187087 881172 434849 1109736 590566 118044 2526160 6194 767282 512247 541721 3822243 3197911 1712627 2296913 880320 202963 804328 570184 2008678 101595 1187350 987062 311590 550866 679660 1259790 1754492 1421280 464525 100614 48939 2956148 4362246 208472 3135358 2334370 3334112 3885345 200812 2626937 72421 2028466 2198042 971384 708429 766031 648379 1017880 2106430 1714828 168836 234277 124155 4984724 1662403 375279 2741452 457586 623759 Glutamate 12520560 5687022 12263790 8229746 17001270 10609870 26629810 19581630 6157582 7241168 8371718 6183626 12075950 15406700 9900005 14818600 4151055 9458307 8659092 9195633 3726792 8854219 17701450 6168254 4481814 13760110 9161571 4617822 13356110 38793160 10502720 19532450 10619440 14532330 8569941 5948874 10011140 6490728 6390642 12436270 5869380 17222270 14058120 6908728 10112870 15756700 9493935 9991319 5932090 10953810 15473080 7033530 18811290 5247274 8490087 6019958 7160922 6491802 30169240 5603868 21826810 12069750 17788610 23789220 10349440 28387340 20772910 31372940 8515967 6023566 9522217 5387536 8841721 10687040 29391330 5110096 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18398250 21490380 10469990 23298020 11390540 GMP 3478918 891356 2993324 991992 6225112 935088 245897 736105 68583 2322538 2777274 925523 3268435 1541442 868178 2357310 2363595 148208 1014297 3608007 2062879 654119 466985 727783 3565495 1312401 3835353 3049950 2415814 271405 2438096 9206600 198022 3451640 2007774 1422257 2753917 1439389 2377084 4445912 1743803 4979448 3880551 987016 966244 4450754 6695106 225101 2912980 51884 2954895 868359 3786197 3301654 2702031 7317022 1584520 890760 407378 2562375 1193508 1466012 100399 2631561 2196270 4786290 1355067 2451304 4214628 2059729 3758268 1899405 170588 158320 5661806 3367132 480857 4253416 2779122 3730675 3076474 333941 1962857 270465 2089490 2040913 2059656 3856311 4297688 2692907 2678323 3202346 3065470 528305 387954 554357 5191072 3578899 319955 3129526 1862788 655119 g-Oxalo-crotonate 3294351 1005292 341355 546762 275597 588535 9043 468344 22207 7381 983945 263117 296918 152315 795733 1032744 334666 127257 728943 365842 523787 805942 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1495590 6130874 2701180 5342642 2800955 3081456 2958001 3238643 2540618 7923224 3656451 1744822 1578368 6184802 3184073 5347216 2360953 2921888 1835051 2752646 2902605 4984542 N-Acetylornithine 70475 294842 244381 418283 48676 278053 224587 108914 300757 113656 176781 134040 657561 281445 274400 170665 70888 275673 268039 106538 88017 190760 176229 187492 72243 323938 346322 97251 423890 349560 112363 61430 332228 217434 141715 126525 152622 80721 112452 184382 259079 207804 219162 230086 234673 230194 181339 146016 244334 221603 170036 647687 170199 241496 212320 548913 122394 299015 438007 199025 424504 76953 402541 104203 302121 529407 177735 130509 146130 542631 679000 94022 157585 162218 280411 340298 158258 444622 208139 380319 92294 290117 65594 188989 183072 115874 181733 88704 143269 176895 107746 129652 205661 156438 178648 327722 167535 236115 187500 133705 293317 159352 Nicotinamide 50057550 59081240 49602060 72329740 53601400 35946060 66659750 41427800 23418720 62040670 44902880 20112680 58731150 53360850 40158860 31719230 41868610 58394480 63073640 59240400 28829740 49723360 46869960 35295940 49524160 49780370 48844500 46721700 50412810 46382960 41481560 55335020 62883040 50920560 48287870 50657110 65708800 30786870 45136910 57766870 39433200 49727340 73486120 36144410 35414530 49044530 41729070 45586060 53337130 47787670 76749590 32319070 63651240 37952640 59376160 61240680 29386070 34659060 47076750 41617760 37641710 41517630 27711500 41287800 56178800 59755890 39338770 51139510 47574570 35744580 86285980 38736240 41601510 41215060 67306140 48720670 44187980 55287550 47464240 47987240 61201840 42146360 56441210 39173320 44177550 54439620 45462390 61793960 57545220 45483850 43545080 39113060 42984090 62388990 53891680 43485870 41597770 49763870 35289040 71097310 55935870 43052250 Ornithine 12719360 4068250 6464342 7185028 5177944 4598248 6008642 4323374 3869823 6685406 8440807 3043021 6014302 4002820 5953538 3388725 2459610 4828688 4915966 5248418 6262654 7992678 8718901 5053577 7919558 5327620 5770332 3224634 9822558 5843760 4912594 4654606 5734048 8877788 3709782 5285652 4303234 3069960 4721074 5882450 5917406 7931284 6403904 6312962 4486576 9645340 8223178 6688420 4574900 8132186 7817266 3977507 6747560 6375902 6212236 3374343 4692584 1873697 11482880 6405630 6176664 1494725 4283769 3208291 6775666 7594840 3906206 4348224 4962786 3159245 9287595 3153227 5535690 2586051 10953000 5111198 3425121 4551962 5033096 5344583 3379025 7405698 4060808 4560080 3856149 3133244 3812936 4705840 3701345 10546700 6307000 3124813 2660239 9681167 4748986 5425158 4830166 6670814 2584817 4295164 5538544 7877200 Phenylalanine 31136590 45930360 40139590 38769350 47612910 20200730 44583040 29842740 43449330 63215040 51788460 16152410 66714110 94592900 33963140 36083580 34983950 32289710 22466480 30826770 26230810 91169980 26134680 17111510 54705540 43592280 87155340 50730240 63174280 54556740 40988350 27491700 46374460 37809750 37851080 54223040 35452690 34683760 49747260 34880660 62497820 46938150 54387670 51301560 26295610 43149320 34102360 58574370 42873550 48228480 69412960 37242420 53012760 28544210 51008920 22735370 51767550 24168280 68462090 44698060 37730920 22718710 41681150 28347680 40968890 68051140 53257880 26268290 27057210 28239780 41490160 43962240 46649970 62948890 35257160 52613750 48066640 38499480 44537620 50146300 55148760 52638560 56898310 49189010 31946870 42318250 51581710 50866190 34892020 56339510 41339970 40748190 34387910 68496360 75629940 45721600 56280830 46092190 37616630 43555410 37847600 39127150 Picolinic acid 17699040 22382940 22680080 24608860 18014050 21819540 32460340 17533630 22948020 22250040 20862330 13154220 24418560 20534410 19811980 18251400 15881460 21367260 30784800 15124440 13292080 19533880 24269130 18980030 28738880 22518140 19162010 22398060 19988650 22152590 21423800 20349100 28037270 22195890 22565550 19235890 27891850 15517910 21686940 23888400 19992640 22040230 20476620 16258970 20607770 24463580 19945970 20355290 23032890 31604530 20198080 13376210 22759090 17902880 20866590 20326200 17039760 19462910 20192280 21985530 15856340 14012060 19392340 18553710 23668330 18599650 15606440 18300190 18092290 14443310 22986400 16693250 24056840 21169170 16736950 22537860 20972850 17603270 19370980 21035200 24143380 22760650 23201070 15905380 18052020 21225850 19192390 21898060 20417650 20819070 18747860 18495090 16708610 32503900 25453170 19826740 21234180 21379990 27784330 22581640 21195620 30639610 Proline 75407340 90146820 84781800 80827540 83984980 48870910 127152000 61102280 47056950 134217700 140508100 22491800 74680420 52424510 78471330 30978200 35050910 99442700 69239220 66231320 75397510 146260800 68707230 51447660 67393550 161486900 63947300 35753200 155248700 82924200 57348210 65507070 65097900 92595500 62547790 49195950 68806280 81297060 48920120 63115350 51216660 134137600 149478500 104856300 63452270 91523780 71885070 160736400 69932540 141277900 103708700 85006330 100346200 75258760 114994300 56043940 85722710 46813720 175295200 117497200 103776600 61889600 104811800 56773090 100026400 134998500 71076280 52558980 68828260 37210730 110652000 69892890 91613890 49117550 103749500 87330440 66695270 60595810 60205340 84435340 76422870 128539100 50027070 93279940 53404380 83465080 81788890 67724160 61383880 98983800 107091800 45365080 35162650 121077000 66546750 106891300 47527090 64241420 72533160 95103260 133639600 122306400 Putrescine 637960 152474 24839 88053 54416 95909 167385 64234 53587 128364 48302 13132 10867 18692 189808 77945 32886 177309 25165 66945 31045 201861 108564 7186 49862 35813 175267 31294 110991 147351 29476 36438 34414 43738 25246 9565 98588 88228 32958 52220 20235 218811 38559 61005 14713 145898 110138 103388 111620 42501 173600 48068 441984 83749 98272 93934 12114 88448 110278 197742 173466 23156 200941 33022 26827 108079 125126 78499 85653 70681 184497 18828 33264 26469 32517 26338 22917 66212 81534 7976 100388 146740 30117 193950 34819 150403 81960 37632 210995 105789 12904 122755 37684 51129 81994 116993 27098 34241 68047 123660 168932 61982 Serine 2903138 1201857 1819280 1529085 3664155 2518868 2955205 1476308 886801 1902215 1835543 1318297 1627951 1238827 1931599 1409152 920607 1567896 1806481 1217233 1196612 1846546 2379467 1119911 1078125 1432979 1500848 946996 1780722 2985335 1632192 2891535 1376072 2534289 1220536 980682 1555111 889892 1448717 2289258 1278332 1841602 1747649 1080623 2179044 1312104 1948504 1445780 1199887 1958738 1419562 1294122 2118705 1156121 1403703 1084414 1061898 949035 3990933 1133871 1826814 2393612 1290099 1328228 2085745 3382740 1338708 2754095 1175962 1498992 2870380 672357 2102064 1031658 3143209 1240391 1103188 1796483 1265441 827011 1274374 2080133 1188049 1190212 1746624 1075933 1182250 1071203 1132288 1871067 1210250 1378919 1201454 1573118 1508959 1700607 1080429 1489757 1046721 1070519 1506259 1464344 S-Glutathionyl-L-cysteine 35319 0 136630 99862 47986 27289 826815 843517 612316 121213 42389 96354 111863 0 4206 121813 23060 187199 59510 133964 81607 114130 257007 29754 17445 106785 54513 36086 21600 42812 168040 470896 141377 187042 61673 8219 16713 86708 8767 209321 47699 125920 65152 5498 66311 0 83743 278625 117231 435404 112957 0 133875 15781 105852 37610 97645 11296 546054 17914 312014 40183 517277 4220 397487 428741 0 507731 60133 138584 584853 133285 303830 188204 387770 58983 143388 57322 45223 101648 95591 222134 100178 353880 129918 144855 95651 87720 164513 115888 160625 22459 64104 146012 290342 1087269 104547 218272 0 100519 24140 92378 Spermidine 51429510 22313810 6335972 24553160 12800120 13010400 23379380 22056110 11733680 24095540 16215730 6555590 7113062 4913760 29189630 6626006 12560600 27624860 10878620 13823750 6957286 29207040 15833690 2469712 4131594 10457720 22592720 7815838 15692500 26664420 12493620 7258486 15058160 14833830 9351081 4257568 10415140 15296800 9432681 12661840 6740442 35607320 13414610 15454590 5062212 18925080 11450460 26919830 21854970 24487070 29706220 11837280 43385080 17433970 18952350 14891000 7698582 19576070 19198330 26082620 28633750 3698692 35651670 14492340 14828890 16265820 18096630 7412430 23949880 13734620 27889310 5725678 16674900 9275733 3573797 11766120 6395596 16076160 14396490 7688216 6808232 22508490 5509544 25380550 11701930 35112310 13511200 9022379 31516240 19389410 6577048 13287300 9169892 12978030 20881640 15433180 13334570 12863570 16368420 17953580 20492830 18798020 Spermine 13657590 15765820 12663840 13487360 13413410 10218940 19922640 16395440 9438105 17312380 15579320 3899649 7788920 5115140 16298550 12974590 9519756 33613510 13414150 12983030 8865836 46048220 6457630 6783654 17022190 16028290 8379244 16613720 20574200 40109600 10430400 17060920 14370830 12163250 15365700 22341270 12988400 18285360 8526267 13187500 17671640 14226770 6363732 17546840 12275180 23992100 5648220 17665620 14593480 9594867 22494840 27347770 24447220 23543930 11522000 26375130 19469870 7751502 25797690 14140260 37881240 5229726 11948410 17589140 7622794 29419960 29582690 9506406 12244790 10183490 12379030 15818620 27842800 14328200 5570840 16571320 10625040 16579990 8343508 9286122 16267650 14813860 11903700 36534680 13825270 14840660 42469550 17832150 14114820 24544420 5763882 27524100 10768700 14684810 22744150 11108310 11272220 11744040 17151170 21549920 26878480 4967000 Sphinganine 1-phosphate 88157 43336 48179 145745 108320 76813 103406 41591 31901 70658 58727 36072 89926 75891 60026 69645 67810 52712 36257 0 0 242717 76324 34348 19271 88578 72646 13039 311457 121890 35060 156811 89739 105928 117891 122159 53213 11666 22943 135788 33138 52290 40756 0 14501 108308 89146 70845 15040 52276 46884 0 254038 12313 30971 20492 9808 15033 0 59553 0 0 12964 49332 23419 103629 85672 66389 79571 0 58362 43373 17360 58131 141938 11116 91849 35272 43770 43796 41721 12140 33032 57190 51368 56089 28187 85260 80603 78718 37243 53310 48045 100835 175123 27914 27439 72552 86337 27405 238551 33549 Sphingosine 1-phosphate 524169 125615 219630 282794 215230 154900 290908 331596 216145 269530 156655 84880 160299 105284 276356 165378 543867 179598 105662 123154 209615 776457 335389 98578 44500 229231 148412 137584 624061 278339 169195 459302 195584 381021 307653 240240 123011 134542 44616 194063 182429 180423 106837 119607 247629 465218 227459 134638 94607 253448 240568 198303 578059 142250 114517 212319 41416 149430 322096 296078 204188 24849 387706 119349 163729 464607 332307 230330 354257 99033 329742 167243 323893 113700 452238 85014 266771 88452 89981 89581 156550 122286 83367 306949 256310 248827 70477 263095 178254 371246 141966 163713 120143 149734 317292 359606 76756 161519 250992 133858 640000 83307 Threonine 10150130 3852395 13351660 5069410 20758170 6097174 8922802 3779918 3071984 7512212 6963384 2146671 5071438 2893960 5263927 3102066 3050257 6359848 10149030 3838967 6480224 8447848 11470180 4534790 4081553 4638758 3082519 2833406 9539891 8597582 4321866 4014813 3490863 11606760 4841760 3578392 3786190 2751339 4717374 6140680 4079781 7153508 3657185 3665965 4405323 6083898 8508583 8103286 5986350 8447125 6786196 3608201 6636902 5448818 8006952 4045424 4371464 1925004 16425040 3630062 5253332 6306928 6140128 4378066 7171706 10313200 5181420 8640743 3757607 3822055 10390470 3107910 4646200 3002330 5560028 5408366 4029526 4644510 4170757 3209289 3248158 8929667 3579090 5144438 5595196 3770141 4266500 3890422 4547696 7272502 7123874 2982815 3056912 6691954 3410776 6112042 3475475 3255772 3054953 5945860 6721634 6483164 Tryptophan 42583580 31792020 37513660 34355120 24504870 22687740 49443280 34035160 42971490 61657810 57561720 6800182 60715310 28812090 29662700 11474420 18594200 48284060 29195340 24456300 26443980 65432560 52979700 21990760 43647400 40483970 34503800 37402260 74800770 41635420 35328410 24018490 38542190 43443240 25519380 32332380 29288220 30407710 45000050 28993630 32796880 37409120 26324620 25710580 30006190 53214430 42996270 83773820 41982620 46159220 62735820 31976410 53903610 23821810 87259060 29052010 44583620 41431080 74872840 37105790 59389330 22536770 75064580 28969940 44283650 45997910 50734660 24987470 40332660 30399020 41901520 25603940 44047720 20935950 21777220 40876090 29971080 48766180 51657420 33289630 30991940 78210310 45488740 67988650 22245220 50235300 37427890 34701570 42688750 40554880 35744530 35522080 27843510 50223950 74656250 30026530 27303450 26321660 18324650 32892960 37125800 87154500 Tyrosine 23912160 14261330 19598320 26713560 19342540 13249050 31198510 19149750 12158820 39154210 38207260 6967626 40707270 20640230 18086250 7963708 10415320 18561250 11440660 8718120 8593667 20598490 46367440 6850224 25646530 24222330 19576230 19284590 50682180 28498270 14455750 13202290 29121490 37743510 16861100 24137870 16101220 10999850 21491340 18406050 22007530 33352220 23890260 13239210 11654660 34162750 35099650 34749890 17839270 23573840 33683870 14487420 23939810 7270794 21808000 7121538 17239770 9278779 39337880 23431110 13503050 6482814 17966910 18147450 13672600 26871760 24591860 14288530 18199590 9034069 18789310 14042180 16783980 11027560 23583520 25799550 21869830 24908250 20935270 20156810 21501490 29663260 28373430 24019340 10088380 20758450 20379800 16654500 16862860 28900020 20564130 15507190 13275580 34468130 32625500 14889640 17307100 16175970 15575490 17854950 34759120 27403930 Valine 444044900 87642220 79479780 65688820 118657100 69819900 81933260 76649450 75388100 126760200 89470630 54546400 103362000 108288000 87280290 51266210 114429400 126691000 67854880 49778010 74768300 93345380 146428200 50738930 91825930 99649750 59971800 53136970 67903310 107284500 95712540 89460890 108869800 108218300 57590970 81656490 89115690 43710420 104682300 88784440 90075290 97745240 89643380 83679190 75864130 138573000 106831700 178693200 72376350 93028090 114968100 100942200 160201900 60621100 114988400 40354990 112469500 63640280 134276900 128420500 96434810 62399420 86838060 71191910 120531700 161184500 124015000 87685700 59824880 64781550 157452100 83186950 88030460 47405790 96183800 96293410 51559390 109591400 83905930 115877400 73958650 96139560 85026920 95661500 83115910 99228830 78343830 136484600 61436670 101286600 80634700 59367600 90609930 115050300 101491000 118969800 75312460 67081580 100349300 88537780 74204020 89574550 Xanthine 451157 169803 268792 382656 147367 201310 299739 172568 100195 87255 138875 144598 356421 189460 152157 268600 193255 290253 185793 173719 384276 177699 96563 88136 14235840 130102 142642 169627 196956 530641 308681 437802 397773 344242 601762 226563 236474 71409 71948 637003 140032 243538 239780 44443 215850 256114 170598 37310 133311 223641 340675 155607 273917 513919 111340 250169 29721 48370 193903 147081 114236 46235 129917 163378 1407058 271169 511025 585354 91698 214643 113278 244410 243220 317140 154452 98876 209058 182943 67419 224270 151620 139079 443143 205050 246632 183358 106484 765786 296146 344484 151296 241511 143936 223151 3935393 154805 174678 326638 158199 74149 273965 66983 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG_ID m/z r.t. Alanine C00041 90.0548 0.66 Arginine C00062 175.1190 0.61 Asparagine C00152 133.0605 0.66 Aspartate C00049 134.0448 0.66 Cysteine C00097 122.0272 0.78 Glutamate C00025 148.0605 0.66 Glutamine C00064 147.0762 0.66 Histidine C00135 156.0767 0.60 Leucine C00123 132.1016 1.02 Isoleucine C00407 132.1016 0.71 Lysine C00047 147.1127 0.60 Methionine C00073 150.0583 0.71 Phenylalanine C00079 166.0860 1.40 Proline C00148 116.0704 0.67 Serine C00065 106.0498 0.66 Threonine C00188 120.0654 0.66 Tryptophan C00078 205.0972 1.72 Tyrosine C00082 182.0808 0.93 Valine C00183 118.0860 0.69 Adenine C00147 136.0617 0.87 GMP C00144 364.0651 0.91 Guanine C00242 152.0564 0.82 Hypoxanthine C00262 137.0457 0.94 Xanthine C00385 153.0408 0.94 5-Hydroxyisourate C11821 185.0319 0.66 Nicotinamide C00153 123.0549 0.94 Glutathione C00051 308.0901 0.86 Glutathione disulfide C00127 613.1577 0.87 5-Oxoproline C01879 130.0499 0.77 S-Glutathionyl-L-cysteine C05526 427.0940 0.66 Cys-Gly C01419 179.0485 0.86 gamma-L-Glutamyl-L-cysteine C00669 251.0689 0.87 gamma-L-Glutamyl-D-alanine C03738 219.0975 0.70 gamma-Glutamyl-gamma-aminobutyrate C15767 233.1130 0.97 Dimethylglycine C01026 104.0704 0.67 Ornithine C01602 133.0970 0.60 L-Citrulline C00327 176.1029 0.66 Putrescine C00134 89.1073 0.58 Spermidine C00315 146.1651 0.60 Spermine C00750 203.2227 0.60 Carnosine C00386 227.1152 0.63 Creatine C00300 132.0765 0.66 Creatinine C00791 114.0662 0.66 N-Acetylornithine C00437 175.1075 0.68 Guanidinoacetate C00581 118.0610 0.65 5-Hydroxyindoleacetate C05635 192.0668 1.75 3-Methyleneoxindole C02796 146.0600 1.72 Indole C00463 118.0651 1.72 Indole-3-acetaldehyde C00637 160.0757 1.72 Indole-3-acetate C00954 176.0704 1.87 Indoxyl C05658 134.0599 1.73 6-Hydroxykynurenic acid C08480 206.0471 0.90 kynurenine C00328 209.0918 1.39 Anthranilate C00108 138.0547 0.67 Picolinic acid C10164 124.0409 0.59 g-Oxalo-crotonate C03453 159.0275 0.73 L-Adrenaline C00788 184.0947 0.66 Sphingosine 1-phosphate C06124 380.2548 3.81 Choline C00114 104.1067 0.65 Acetylcholine C01996 146.1173 0.67 Sphinganine 1-phosphate C01120 382.2707 3.85 L-Carnitine C00318 162.1123 0.65 METABOLITES_END #END