#METABOLOMICS WORKBENCH jravilap_20240827_092849 DATATRACK_ID:5151 STUDY_ID:ST003438 ANALYSIS_ID:AN005649 PROJECT_ID:PR002121 VERSION 1 CREATED_ON August 27, 2024, 10:30 am #PROJECT PR:PROJECT_TITLE Genetic screening and metabolomics identify glial adenosine metabolism as a PR:PROJECT_TITLE therapeutic target in Parkinson’s disease PR:PROJECT_TYPE Metabolomic profiling of Parkinson's Disease Drosophila model PR:PROJECT_SUMMARY Parkinson’s disease (PD) is the second most common neurodegenerative disorder PR:PROJECT_SUMMARY and lacks disease-modifying therapies. We developed a Drosophila model for PR:PROJECT_SUMMARY identifying novel glial- based therapeutic targets for PD. Human α-synuclein is PR:PROJECT_SUMMARY expressed in neurons and individual genes are independently knocked down in PR:PROJECT_SUMMARY glia. We performed a forward genetic screen, knocking down the entire Drosophila PR:PROJECT_SUMMARY kinome in glia in α-synuclein expressing flies. Among the top hits were five PR:PROJECT_SUMMARY genes (Ak1, Ak6, Adk1, Adk2, and awd) involved in adenosine metabolism. PR:PROJECT_SUMMARY Knockdown of each gene improved locomotor dysfunction, rescued PR:PROJECT_SUMMARY neurodegeneration, and increased brain adenosine levels. We determined that the PR:PROJECT_SUMMARY mechanism of neuroprotection involves adenosine itself, as opposed to a PR:PROJECT_SUMMARY downstream metabolite. We dove deeper into the mechanism for one gene, Ak1, PR:PROJECT_SUMMARY finding rescue of dopaminergic neuron loss, α-synuclein aggregation, and PR:PROJECT_SUMMARY bioenergetic dysfunction after glial Ak1 knockdown. We performed metabolomics in PR:PROJECT_SUMMARY Drosophila and in human PD patients, allowing us to comprehensively characterize PR:PROJECT_SUMMARY changes in purine metabolism and identify potential biomarkers of dysfunctional PR:PROJECT_SUMMARY adenosine metabolism in people. These experiments support glial adenosine as a PR:PROJECT_SUMMARY novel therapeutic target in PD. PR:INSTITUTE Broad Institute of MIT and Harvard PR:LAST_NAME Avila-Pacheco PR:FIRST_NAME Julian PR:ADDRESS 415 Main Street PR:EMAIL jravilap@broadinstitute.org PR:PHONE (617) 714-1729 PR:CONTRIBUTORS Sodders M, Kumari N, Okorie E, Shen M, Lakhani M, Marathi A, Sarkar S, Scherzer PR:CONTRIBUTORS CR, Clish C, Feany MB, Olsen AL, Bullock K, Pierce K, Dennis C, Jeanfavre D, PR:CONTRIBUTORS Avila-Pacheco, J #STUDY ST:STUDY_TITLE Unbiased genetic screening and metabolomics identifies glial adenosine ST:STUDY_TITLE metabolism as a therapeutic target in Parkinson’s disease ST:STUDY_SUMMARY Parkinson’s disease (PD) is the second most common neurodegenerative disorder ST:STUDY_SUMMARY and lacks disease-modifying therapies. We developed a Drosophila model for ST:STUDY_SUMMARY identifying novel glial- based therapeutic targets for PD. Human α-synuclein is ST:STUDY_SUMMARY expressed in neurons and individual genes are independently knocked down in ST:STUDY_SUMMARY glia. We performed a large forward genetic screen, knocking down the entire ST:STUDY_SUMMARY Drosophila kinome in glia in α-synuclein expressing flies. Among the top hits ST:STUDY_SUMMARY were five genes (Ak1, Ak6, Adk1, Adk2, and awd) involved in adenosine ST:STUDY_SUMMARY metabolism. Knockdown of each gene improved locomotor dysfunction, rescued ST:STUDY_SUMMARY neurodegeneration, and increased brain adenosine levels. We determined that the ST:STUDY_SUMMARY mechanism of neuroprotection involves adenosine itself, as opposed to a ST:STUDY_SUMMARY downstream metabolite. We dove deeper into the mechanism for one gene, Ak1, ST:STUDY_SUMMARY finding rescue of dopaminergic neuron loss, α-synuclein aggregation, and ST:STUDY_SUMMARY bioenergetic dysfunction after glial Ak1 knockdown. We performed metabolomics in ST:STUDY_SUMMARY Drosophila and in human PD patients, allowing us to comprehensively characterize ST:STUDY_SUMMARY changes in purine metabolism and identify potential biomarkers of dysfunctional ST:STUDY_SUMMARY adenosine metabolism in people. These experiments support glial adenosine as a ST:STUDY_SUMMARY novel therapeutic target in PD. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Avila-Pacheco ST:FIRST_NAME Julian ST:ADDRESS 415 Main Street ST:EMAIL jravilap@broadinstitute.org ST:PHONE (617) 714-1729 #SUBJECT SU:SUBJECT_TYPE Insect SU:SUBJECT_SPECIES Drosophila melanogaster SU:TAXONOMY_ID 7227 #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 - 9Q Sample source:Fly heads | Sample_ID:Synuclein RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0001_OLS_FlyPilot_HP-9Q.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0001_OLS_FlyPilot_CP-9Q_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0001_OLS_FlyPilot_CN-9Q.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0001_OLS_FlyPilot_HN_9Q.raw SUBJECT_SAMPLE_FACTORS - 3S Sample source:Fly heads | Sample_ID:Control RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0002_OLS_FlyPilot_HP-3S.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0002_OLS_FlyPilot_CP-3S_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0002_OLS_FlyPilot_CN-3S.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0002_OLS_FlyPilot_HN_3S.raw SUBJECT_SAMPLE_FACTORS - 2S Sample source:Fly heads | Sample_ID:Control RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0003_OLS_FlyPilot_HP-2S.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0003_OLS_FlyPilot_CP-2S_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0003_OLS_FlyPilot_CN-2S.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0003_OLS_FlyPilot_HN_2S.raw SUBJECT_SAMPLE_FACTORS - 6SA Sample source:Fly heads | Sample_ID:Control + AKI-KD RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0004_OLS_FlyPilot_HP-6SA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0004_OLS_FlyPilot_CP-6SA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0004_OLS_FlyPilot_CN-6SA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0004_OLS_FlyPilot_HN_6SA.raw SUBJECT_SAMPLE_FACTORS - 8Q Sample source:Fly heads | Sample_ID:Synuclein RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0005_OLS_FlyPilot_HP-8Q.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0005_OLS_FlyPilot_CP-8Q_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0005_OLS_FlyPilot_CN-8Q.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0005_OLS_FlyPilot_HN_8Q.raw SUBJECT_SAMPLE_FACTORS - 5SA Sample source:Fly heads | Sample_ID:Control + AKI-KD RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0006_OLS_FlyPilot_HP-5SA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0006_OLS_FlyPilot_CP-5SA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0006_OLS_FlyPilot_CN-5SA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0006_OLS_FlyPilot_HN_5SA.raw SUBJECT_SAMPLE_FACTORS - 10QA Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0007_OLS_FlyPilot_HP-10QA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0007_OLS_FlyPilot_CP-10QA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0007_OLS_FlyPilot_CN-10QA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0007_OLS_FlyPilot_HN_10QA.raw SUBJECT_SAMPLE_FACTORS - 12QA Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0008_OLS_FlyPilot_HP-12QA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0008_OLS_FlyPilot_CP-12QA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0008_OLS_FlyPilot_CN-12QA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0008_OLS_FlyPilot_HN_12QA.raw SUBJECT_SAMPLE_FACTORS - 1S Sample source:Fly heads | Sample_ID:Control RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0009_OLS_FlyPilot_HP-1S.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0009_OLS_FlyPilot_CP-1S_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0009_OLS_FlyPilot_CN-1S.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0009_OLS_FlyPilot_HN_1S.raw SUBJECT_SAMPLE_FACTORS - 4SA Sample source:Fly heads | Sample_ID:Control + AKI-KD RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0010_OLS_FlyPilot_HP-4SA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0010_OLS_FlyPilot_CP-4SA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0010_OLS_FlyPilot_CN-4SA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0010_OLS_FlyPilot_HN_4SA.raw SUBJECT_SAMPLE_FACTORS - 11QA Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0011_OLS_FlyPilot_HP-11QA.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0011_OLS_FlyPilot_CP-11QA_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0011_OLS_FlyPilot_CN-11QA.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0011_OLS_FlyPilot_HN_11QA.raw SUBJECT_SAMPLE_FACTORS - 7Q Sample source:Fly heads | Sample_ID:Synuclein RAW_FILE_NAME_HP=22_0131_HP_21_1207_OLS_FlyPilot/B0012_OLS_FlyPilot_HP-7Q.raw; RAW_FILE_NAME_CP=22_0131_CP_21_1207_OLS_FlyPilot/B0012_OLS_FlyPilot_CP-7Q_2.raw; RAW_FILE_NAME_CN=22_0307_CN_21_1207_OLS_FlyPilot/B0012_OLS_FlyPilot_CN-7Q.raw; RAW_FILE_NAME_HN=22_0126_HN_21_1207_OLS_FlyPilot/B0012_OLS_FlyPilot_HN_7Q.raw #COLLECTION CO:COLLECTION_SUMMARY Metabolomics on fly heads was performed using a platform that relies on a CO:COLLECTION_SUMMARY combination of four non-targeted liquid chromatography mass spectrometry (LC-MS) CO:COLLECTION_SUMMARY methods which measure both polar and non-polar metabolites23. n = 3 replicates CO:COLLECTION_SUMMARY per genotype of 25 fly heads each. CO:SAMPLE_TYPE Heads #TREATMENT TR:TREATMENT_SUMMARY NA #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Sample homogenates were generated by homogenizing the fly heads in 100 µL water SP:SAMPLEPREP_SUMMARY using a TissueLyser II (QIAGEN) bead mill set to two 2 min intervals at 20. #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 Isocratically with 5% mobile phase A for 1 minute followed by a linear gradient CH:FLOW_GRADIENT to 40% mobile phase B over 10 minutes CH:FLOW_RATE 250 µL/min CH:COLUMN_TEMPERATURE 30C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Plus 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_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Abundances MS_METABOLITE_DATA_START Samples 1S 2S 3S 4SA 5SA 6SA 7Q 8Q 9Q 10QA 11QA 12QA Factors Sample source:Fly heads | Sample_ID:Control Sample source:Fly heads | Sample_ID:Control Sample source:Fly heads | Sample_ID:Control Sample source:Fly heads | Sample_ID:Control + AKI-KD Sample source:Fly heads | Sample_ID:Control + AKI-KD Sample source:Fly heads | Sample_ID:Control + AKI-KD Sample source:Fly heads | Sample_ID:Synuclein Sample source:Fly heads | Sample_ID:Synuclein Sample source:Fly heads | Sample_ID:Synuclein Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD Sample source:Fly heads | Sample_ID:Synuclein + AKI-KD Phenylalanine-d8 [iSTD] 761673 724801 760481 755753 723632 769786 765946 766150 762714 769995 784442 765437 Valine-d8 [iSTD] 209704 214149 216517 202111 206812 202891 212343 203955 210733 206127 217043 207050 O-Ethylhomoserine 7116 7509 7413 8192 8571 8894 5937 6264 5442 9056 7036 5440 Tridecylamine 7518 10550 12324 16086 11532 17455 23333 9005 10095 8275 13019 7954 N,N-dimethylhexadecylamine 2867 2185 2209 2753 2209 3111 2116 2130 2109 1568 2012 2386 N-Myristoylglycine 822 1006 1049 946 1041 958 806 1223 822 1154 1178 1164 glycidyl linoleate 14347 15040 15893 14916 15177 16128 14336 15530 14117 16005 16596 16814 PC P-13:0 or PC O-13:1 331 468 374 566 538 1035 762 569 605 299 509 565 p-Methylhippuric acid 389 563 699 303 420 503 340 318 656 437 357 349 Tyramine 3381 3410 3919 3368 3217 3322 3680 3336 3609 3279 3991 3245 Hordenine 98 5484 179 125 85 92 90 81 128 151 92 154 Venlafaxine 2492 1706 419 400 141 1300 1276 2318 453 158 Sertraline 180865 154520 133747 215632 221393 198535 224299 207064 205560 219780 231309 256424 Sucrose 1695 2221 659 5607 6560 5041 3098 2348 2688 7318 2800 4737 S-Adenosylmethionine 9240 8688 8561 12770 13970 13710 9581 11101 13171 16070 12949 12256 N-Acetyl-D-galactosamine 7990737 8800817 8597167 4703702 4179839 5834268 4589462 4991398 6309853 4865526 4902823 4570947 Hexose 389664 440447 439436 1365098 1659457 1734238 1333126 1671271 1720194 1496388 1310117 1636557 1-Methylguanine 3533 2943 3468 4166 4198 4126 2924 3446 3593 4352 4234 5550 7-Methylguanine 18978 20666 23629 23039 22582 27403 16052 17498 21742 23478 20564 22033 Deoxyadenosine 778 175 571 278 291 353 276 293 112 288 542 498 Deoxyguanosine 288436 238928 284829 260199 278533 276219 227345 258173 297341 302958 281832 401258 Adenosine 608543 572209 722711 1412575 1643844 2191027 805717 1258802 1100912 2251318 1366899 1532559 1-Methyladenosine 292554 286026 329564 230354 200913 225222 221634 199250 222990 243442 250950 281058 Guanosine 1305822 1183935 1035982 1171043 1150828 1161756 1177031 1148749 1391024 1226014 1267972 1497245 Xanthosine 650 524 385 1122 865 1374 696 543 764 853 914 1218 5'-Methylthioadenosine 78044 62305 63134 106332 86435 79240 82919 77599 91396 121080 104097 117594 1-Methylguanosine 125613 110589 109358 161929 156123 170160 115222 122750 132955 161614 158776 190914 2-Methylguanosine 2338 1980 2530 2946 2970 2967 1807 1504 1593 2904 2192 3004 N2,N2-Dimethylguanosine 2019 797 1234 4387 3877 5084 2205 2402 2309 4944 4402 5723 Xanthine 15334 11240 15833 24894 17016 21114 12810 11093 13296 14518 14305 16438 3-Methylxanthine 254 336 386 318 316 290 545 517 722 220 236 202 Uric acid 407106 377497 378668 389422 301552 361300 261028 217374 242048 306823 365947 302754 1,7-Dimethyluric acid 169739 271730 306049 218075 221437 249617 334668 424524 540664 149736 151340 133051 Ectoine 1486 1683 1613 2414 1917 2084 1026 1297 1119 1764 1329 1246 Cytidine 34343 40096 31711 38051 40978 51478 30032 34924 38943 49502 46850 52112 5-Methylcytidine 3303 3377 3154 3921 4728 5728 2798 2739 4032 6692 6497 7911 Cytosine 9995 11799 8969 12037 12585 15870 9464 10305 11591 15332 13531 15910 5-Methylcytosine 1042 1190 987 890 1090 1030 1312 1164 869 1776 1373 1082 Thiamine 25961 24997 23299 30867 28266 30315 29013 36216 30454 44994 24985 32353 Glycine 7223 5271 4202 4991 4816 5062 3137 3450 3452 5833 4174 4608 beta-Alanine 37983219 39801982 42436213 82452747 84958072 107654916 26246385 75675994 44391136 199327208 67353853 75491758 Alanine 189578 157559 155008 252874 227483 248611 173703 182241 207106 273078 203302 229232 Serine 23968 24078 24341 32570 23767 31124 22994 27311 24305 43954 28801 32054 Proline 4107098 3584525 3365752 4430790 4419942 4686021 3308181 3540626 4229456 5121085 4147578 4298157 Betaine 320152 350310 348118 384294 362050 452707 278365 302936 242077 339891 330651 287301 Valine 13199387 13528799 19198777 14889919 12869920 16363697 9881651 11684746 10248462 21437900 13223078 12666898 Threonine 37345 34191 45992 38062 26886 34219 35212 42093 50294 59494 41910 55477 Pipecolic acid 8435 14807 10151 17491 3954 5236 12661 3330 11814 23695 13593 11881 N-Acetylalanine 600 863 398 749 520 611 834 677 856 1021 780 575 Hydroxyproline 655 467 539 1497 2719 5172 661 582 386 893 671 1131 Creatine 4669 5058 4818 4483 4873 7922 4788 4713 4737 4361 4572 4691 Isoleucine 16181915 15349861 22487825 14731205 14576583 18475137 11633628 12495008 11971543 21015379 12784060 15164119 Leucine 18229756 18143354 26822815 19069182 16705030 22011120 13827722 16205887 15035885 29446446 16215710 18722520 beta-Leucine 402 423 557 413 381 495 324 417 397 473 402 422 Asparagine 57310 49377 57215 55476 54316 72106 51790 75215 71846 82916 68620 83023 Ornithine 5645 5868 5455 6670 5894 7083 3982 5779 4575 7935 6298 7506 Aspartic acid 18041 19105 19359 10957 6494 13220 15270 5978 12255 6468 10908 6882 Proline betaine 14255 16095 13656 22805 16229 26638 10106 12507 9656 15072 14188 14049 4-Acetamidobutanoic acid 1856 1867 1682 2116 1804 2272 1741 1850 2037 2201 2109 2033 4-Guanidinobutanoic acid 6554 5707 5782 7551 7966 8411 5988 6424 6715 6834 7199 7509 Glutamine 582772 566005 631117 394686 429131 635203 789124 1187060 1107427 1342150 1057748 1230775 Lysine 430368 318492 639168 359968 331333 554274 387317 593537 584291 447950 449659 625900 Glutamic acid 315321 242935 253173 343849 312856 332003 233380 208525 275721 256850 295391 312097 Methionine 15370 14262 15753 19640 18403 19571 14475 14609 14650 34660 18072 17625 S-Methylcysteine S-oxide 29463 28867 26408 30195 32700 33579 24734 30790 30675 37021 28940 32733 Histidine 107949 104063 153964 117748 131332 163910 121693 181389 154177 269392 168370 223872 2-Aminooctanoic acid 2796 2319 1724 2554 2896 3431 952 1350 1499 1660 1576 1927 N(6)-Methyllysine 6602 8289 9474 8097 6380 6442 4712 4228 7429 8183 6091 7641 Methionine sulfoxide 130590 117207 99160 188793 199041 188167 147850 185970 211063 404100 288985 464957 Phenylalanine 19354134 19427151 26581284 19550604 16840360 22843866 16053199 17996114 17274102 24430777 15851494 18969078 3-Methylhistidine 12561 12882 13491 23484 21734 26589 16845 18549 16009 40300 26799 27410 Gabapentin 1638 1530 1561 1592 1495 1523 1633 1607 1733 1619 1599 1641 N-Acetylleucine 839 887 885 1186 1092 1314 1077 1254 1656 838 914 1360 N-Acetylornithine 214 227 251 344 364 462 170 387 134 381 214 204 Arginine 3494726 3406457 3433176 3896836 3785621 4002312 3386166 3762076 3794437 4988737 3857432 4051718 N(6),N(6)-Dimethyl-lysine 1427 2093 3090 1690 1424 1778 1579 1286 1379 6026 1344 1431 N-Acetylaspartic acid 4889 4791 10786 682 524 730 12676 11654 20305 5748 5574 8063 Citrulline 5129 4720 3260 6248 5465 5656 4788 12195 4681 11162 5388 4621 Tyrosine 1345685 1772364 4553862 373226 317943 494643 3045535 491391 749488 552724 1281343 402062 N-Acetylglutamine 680 541 559 551 508 595 673 857 852 1012 1011 1056 N6-Acetyllysine 1917 1587 2401 2047 2032 2196 1281 1504 2128 1927 1646 2026 Targinine 8285 6761 7749 13842 12084 18101 8976 8290 9355 16836 15758 19579 N-6-Trimethyllysine 5798 7501 7676 4836 4920 6741 7423 5034 4281 94243 6893 4100 N-Acetylglutamic acid 7080 6484 6356 8452 7488 9283 7867 8504 10302 15856 11754 13589 N-Acetylhistidine 8350 7400 7474 3677 3268 4085 3980 5183 4483 10311 4763 5049 Dimethylarginine 69473 54154 61554 97640 92733 124724 79913 74786 85058 93487 80121 92759 Symmetric dimethyl-arginine 505617 441702 411934 651816 592647 751222 510905 482584 507432 573223 387707 549075 Tryptophan 7583146 7752734 7522884 8797234 7926614 9888897 6386821 10924284 7359856 11016398 7879603 9734840 N-Acetylarginine 80306 81338 90758 108061 128388 107912 88314 97482 88654 221006 184343 237632 Pantothenic acid 935881 1372719 991007 1038912 1008333 1207505 1026622 1148971 1115931 1325415 1114247 630925 Cystine 441 342 692 479 527 640 409 506 837 464 761 968 Argininosuccinic acid 2452 1331 1612 4191 2477 2433 1471 947 1393 1497 1325 1955 Ala-Ala 88 125 172 220 209 209 108 187 143 328 212 150 Pro-Gly 839 760 662 889 766 963 722 910 790 1637 744 987 Pro-Ala 1620 1799 1560 1617 1811 1993 1348 1883 1814 2679 1780 2061 Leu-Gly 1772 1764 1098 1797 1806 1976 1393 1673 1461 2936 1670 1665 Pro-Pro 3492 2950 2721 3605 3279 4001 3484 3481 3688 8399 3950 4936 Ile-Pro 6646 6731 5548 6487 6487 6873 6988 6275 6516 12686 7032 7706 Ile-Glu 1267 1057 1866 1314 1280 1745 735 767 657 1062 923 1045 Glu-Lys 670 343 665 574 571 801 518 487 430 427 566 787 Tyr-Lys 1037 972 813 1173 1108 1327 913 1052 1045 3324 1050 1574 Tyr-Tyr 476 394 222 251 177 352 562 134 784 974 628 Glutathione 25547 25971 2984 37130 19422 18708 33718 14036 5622 18419 32515 14410 N-Acetylputrescine 1792 2110 2192 1821 1946 2231 1955 2144 2361 2404 2008 2192 N-Acetylcadaverine 2165 1973 2256 1951 2010 1948 2170 2040 2000 2125 2201 2008 N1-Acetylspermidine 83343 94781 36109 109297 67273 75398 97615 71674 97660 143821 104753 87196 N1-Acetylspermine 5917 5773 3207 5205 3625 3615 1880 2772 4557 3676 3157 2071 sn-Glycero-3-phosphocholine 89500 234738 66723 198084 111994 128821 114886 157742 114216 301688 162465 128054 Taurine 1301032 1180253 1145684 1295263 1237467 1261671 1143803 1153709 1188808 1251463 1101033 1004140 Diethanolamine 13661 14759 14588 12628 17251 17114 12463 13680 13888 10608 13494 13965 Histamine 457243 462629 397540 701937 642987 714906 443117 463291 501879 760161 619043 730628 1-Methylhistamine 117097 99168 102215 275506 202730 260695 103570 107441 87924 274462 178328 180025 L-Histidinol 1180 908 1038 1288 1030 1167 938 1042 1047 1352 973 1055 N-Acetylhistamine 6478 12671 11850 26098 18681 16724 5690 10695 12877 37841 10432 6390 Spermidine 3655053 3894947 3632924 3927487 4171643 4754268 2469294 3282689 4847259 4691629 3694829 4758857 Triethanolamine 18063 20349 23199 22068 15033 17456 23709 13890 22559 11834 17193 19911 Tributylamine 4152 5153 5548 4696 4766 6021 5216 4753 4697 4900 5055 4727 Carnitine 3132914 2719249 2297462 1897358 2694088 2181764 2457874 2451722 2826248 3549412 2317627 2267375 Choline 4344260 3724221 3494976 4619602 4136891 4381067 4236318 4160361 4305717 5368349 4267806 4601241 Choline phosphate 192659243 274966826 162511510 199093354 253891356 226482810 135990517 124124905 160667736 210597940 212641137 95877411 Cyclohexylamine 5983 5940 6890 6115 6204 6367 5131 5921 5317 5285 6372 5832 N,N-Dicyclohexylamine 5653 6448 5900 7035 8888 13002 7245 9861 7060 10521 14509 8319 Metformin 2708 5753 3300 2829 3278 3456 3478 5025 3384 3255 2959 2991 Methylguanidine 72067 83840 109176 124578 104329 171245 104804 86332 74134 132020 95267 136084 Agmatine 2400 2300 2035 2250 2599 2736 1723 2301 2023 5632 2795 2197 Creatinine 8000 9211 8460 9233 8723 11648 10218 8839 8276 8018 8367 8979 Biliverdin 25396 16808 10175 22199 12527 17056 10027 16108 10430 25840 14053 23545 Imidazoleacetic acid 2843 2833 2616 2564 2549 3176 3061 3039 2643 5181 2891 3517 Urocanic acid 294032 419175 172426 534477 230625 277123 307742 1712656 442579 725524 218441 323404 Imidazolepropionic acid 1036 663 688 637 576 719 514 1234 585 531 591 576 5-Methoxytryptophol 725754 1442389 1093233 537995 467731 481136 1013169 464845 338183 823655 913432 945162 2-Oxindole-3-acetate 6976 10175 7717 5354 7176 5363 5684 5990 7005 7347 4073 5454 Heme 98868 142656 133872 222751 268627 337367 149134 264440 275244 538704 223188 249821 Biopterin 3710409 3617281 3522251 2111047 1884653 2095476 1996035 1780391 2182996 1774080 1864169 1822481 Pterin 684632 629821 671034 906017 849104 850388 1011057 987442 1033167 952039 862517 856383 Isoxanthopterin 448672 466508 484940 355047 301537 335883 304073 301393 340972 298135 313804 225402 Xanthopterin 14419503 16737089 17973400 12275945 10605313 12672115 13781756 11804780 16320285 12117874 12937345 11851306 Pyridoxal 12989 10963 12994 16069 15404 13588 14149 13394 18956 14682 12947 17047 Niacinamide 115988 239030 253598 120316 179106 207535 88296 196047 302693 157874 103129 124754 Nicotinic acid 92379 91439 84424 128604 117080 155440 83891 125398 116438 147975 108775 136378 Trigonelline 10801 12800 11104 13742 11545 19599 6205 8521 6347 10567 7302 9541 Pyroglutamic acid 420 369 400 455 532 569 465 934 641 838 648 817 Kynurenic acid 34017 26649 32720 186540 130857 158395 32155 34375 23720 57580 70236 106896 Serotonin 2008 2026 2062 2332 1155 1452 53 41 N-Acetylserotonin 10051 7349 6152 35023 28083 30136 9859 12393 11689 30005 30446 27372 Melatonin 171 321 136 362 298 522 81 405 291 673 600 964 Allantoin 111 127 43 32 240 288 280 13-cis-Retinoic acid 17231 22106 17256 25335 22322 24479 12983 19230 18565 20132 17990 22095 gamma-Aminobutyric acid 64971104 62487485 63616214 88423800 79956100 90993797 66964798 63666738 73968673 93396409 79249322 75311593 5-Amino-levulinic acid 1646 1965 1867 1687 1506 1672 1099 802 929 1384 1218 1238 Myristoleic acid 15142 20681 14774 20009 17927 16485 19304 16575 19017 15383 15630 15771 Pantothenol 7336 6679 4764 7365 4358 15121 3327 7214 15978 4440 2905 4785 Lauroyl diethanolamide 18795 28800 24004 24141 45687 25602 29528 23901 26076 23229 250281 22134 Palmitoleoyl-EA 19164 10180 11791 9905 10500 13132 15934 12643 11869 14840 17470 13028 Palmitoyl-EA 1686 1150 1635 2284 1716 1267 1839 1269 1846 1385 1412 1709 Linoleoyl-EA 126417 11599 38655 11905 16177 38134 106664 52122 42061 111074 139185 42214 Oleoyl-EA 88013 15972 34220 15884 21007 34372 65947 42734 35413 68611 90534 39109 Arachidonoyl-EA 118319 15475 42555 15813 21666 37668 91108 52117 42319 99604 112499 45274 Stearamide 7294 2370 4895 2398 2941 4725 4237 4517 3939 5548 5733 6035 Putrescine 4046 5275 3647 10977 9817 11985 5567 3970 5098 13647 12187 13760 Cadaverine 387903 249632 333090 317925 222752 324517 173203 189191 156285 293881 148325 141501 Tetradecylamine 203668 280985 403836 257302 145595 177329 84624 135135 153786 152338 116927 198579 3-Dehydroxycarnitine 26975 28324 33904 30207 24678 34348 22532 21230 23547 70469 27492 24818 CAR 2:0 852531 657085 638717 626869 812210 788938 648628 914098 905186 1897698 585270 918353 CAR 3:0 122317 184502 141919 39267 68189 61009 62149 71417 30798 145609 24117 82227 CAR 4:0 1109 1248 1211 569 841 1223 422 1041 466 5329 602 904 CAR 14:0 24982 30278 21244 19364 17913 23671 11478 22857 25242 28880 6998 17246 CAR 16:0 99087 90635 69674 78101 125359 90066 100272 206076 180422 177069 91823 137396 CAR 18:2 35769 38742 32797 32554 28494 37208 24767 42495 53657 58779 24676 40550 CAR 18:1 115151 108623 90765 99187 141408 125987 121071 184961 184557 236795 118131 159148 CAR 18:0 43322 40228 30338 27713 38150 35201 37380 55187 63249 54040 40019 38895 CAR 20:0 30588 35584 21875 17270 23695 22437 25159 37695 52365 45313 31894 38208 DG 34:3 21880 21229 23205 29922 25329 30464 27743 26064 29831 32188 29060 37767 DG 36:4 12775 10966 10528 11744 7479 10683 17735 11420 15783 20825 17686 16941 DG 36:3 6851 4672 3973 9238 6520 7461 9818 7714 8469 11270 10980 11129 TG 44:2 7935241 7574488 7596882 8541704 8948162 9699441 7572632 8665442 10055793 7875335 7664467 9491179 TG 44:1 24414180 22535903 22559818 26654469 27648133 27583761 20505442 22736740 23301459 25053658 23437161 24439039 TG 46:2 13545623 13209417 13267041 13972502 14552465 15585367 14094125 14938838 15668714 14699640 13985579 15588809 LPC 14:0 776447 665470 607754 797740 761737 851809 641142 791465 792124 724690 596874 822901 LPC 16:1 8436483 9379137 7330972 8065705 9980933 10787509 7401363 8666993 9262573 7810284 7373493 9160298 LPC 16:0 3450704 3542779 2944379 3408757 3637502 4006025 3275714 3619715 3695345 3779743 3259763 4094878 LPC 18:3 1086123 1174501 1092356 997748 1066656 1304044 799004 903494 1130842 760694 803010 1296011 LPC 18:2 7553255 8003238 7322002 7670256 8779968 9298071 6455374 7312001 8721118 6435989 6764570 9122711 LPC 18:1 6124861 6801214 5324665 7209220 7937766 8021790 6794269 8130307 7690416 7469607 5830309 8389911 LPC 18:0 206836 201094 128604 257273 240124 313971 144894 167603 121767 259259 219581 195060 LPC 20:5 388533 430804 410116 385302 456408 469324 341767 402089 469018 326287 346546 460780 LPC 20:4 1128219 1235945 911035 1449051 1378444 1500519 1161252 1551209 1535628 1299879 837838 1587514 LPC 20:1 6309 6321 4815 8552 9779 10107 6596 6728 6290 9135 6391 8121 LPC 22:5 370694 424915 323158 526674 522111 663102 386603 491679 503893 543390 411183 673175 LPC 22:4 11271 12770 8411 16643 19567 18652 13076 11811 12286 17496 11519 16647 PC P-32:0 or PC O-32:1 14051 17895 13539 16118 16584 17643 13488 18191 17227 22076 14872 16302 PC O-32:0 1414 625 1089 643 1770 1970 744 1390 998 1882 1163 1599 PC P-34:2 or PC O-34:3 14539 15848 17745 10066 10980 12043 4975 7944 8787 4467 3623 4529 PC P-34:1 or PC O-34:2 38631 43101 37236 29975 31451 38259 25864 36035 36566 37549 26451 30122 PC P-34:0 or PC O-34:1 29824 28772 28064 35321 30940 38370 25903 32840 27207 34389 28498 32308 PC P-36:5 or PC O-36:6 5149 6650 7224 5186 6482 6285 183 718 368 152 177 PC P-36:3 or PC O-36:4 6878 8035 8578 6748 8649 9532 2734 6750 8650 4737 5148 4009 PC P-36:2 or PC O-36:3 32951 37877 35855 32711 30005 44627 16876 20928 26589 23833 21608 28161 PC P-36:1 or PC O-36:2 142054 170297 146772 155641 140935 184829 84720 90738 118364 123380 101509 108583 PC 28:0 178845 144167 143795 170250 142691 183999 116132 150721 166600 195769 127755 175387 PC 30:2 40199 36581 28682 45895 35257 48160 26282 32532 42857 67537 40839 47450 PC 30:1 1033993 938917 846508 1221602 1095164 1247495 654073 786559 905839 1559181 911508 1043604 PC 30:0 396908 340670 329912 373720 359842 400033 388661 428824 441642 644932 439534 505531 PC 31:1 155755 182376 162034 156380 121429 160418 139436 171727 161544 241731 171264 166744 PC 32:3 79203 75911 75353 86161 77088 93266 64908 94185 104878 135621 92505 118498 PC 32:2 3646151 4031234 3308822 3963474 3920193 4613396 2876167 3623116 4375232 6990996 4252201 4355118 PC 32:0 2167974 2216069 2048466 2130053 1967859 2339341 1893034 1951325 2285327 2773824 2338205 2493742 PC 33:2 231970 255827 247967 267861 213309 299725 225711 309543 295005 473020 332034 345661 PC 33:1 467376 549711 500513 499608 399139 529618 524848 605102 518679 782256 581500 588006 PC 33:0 238114 265081 256724 224911 183424 236206 227550 236298 230282 296832 243254 294037 PC 34:4 627351 653744 556461 733187 686928 798023 582536 694169 702841 1082678 780037 789282 PC 34:1 6016443 6750799 6023129 7165534 6850808 8085679 6814633 7214894 7378350 9698181 8256266 7380993 PC 35:3 141542 159857 147556 154647 129059 180223 133933 163823 146886 241294 181865 169004 PC 35:2 460873 512251 532050 531144 426727 594353 437636 565099 561603 763941 579718 682353 PC 36:5 1329153 1374278 1335528 1547893 1349805 1660790 1066964 1310443 1520598 1798919 1487825 1575133 PC 36:4 3153598 3367579 3236494 3723920 3318796 4292049 2393294 3077971 3883974 4861784 3865631 3925296 PC 36:3 4227133 4727274 4503391 5174049 4706525 6250269 3771965 4751417 5321642 7901320 5917792 5622275 LPE 14:0 109884 96116 82826 92195 96312 108455 95814 123526 117608 104171 97578 132657 LPE 15:0 14637 16995 14704 10911 8012 10701 14442 16907 12535 13276 8713 12204 LPE 16:1 7867184 8383017 6705799 7850244 9600217 9771128 6602999 8423522 7040625 7848370 6013744 7149698 LPE 17:0 37946 47909 34301 41557 35525 46498 43766 52892 34503 70720 45697 66517 LPE 18:3 4415769 4556522 4220336 4312677 4371909 5049737 3240142 3766424 4343361 3109839 3381627 4925091 LPE 18:2 15938117 16028600 14408737 16688740 16432278 18636052 14984576 17319220 16982704 15288889 15473582 17826337 LPE 18:1 10236361 10005935 8288550 11598554 12478930 13259970 10151277 12038353 10988343 14459162 10463317 12916153 LPE 18:0 469018 438150 315575 615721 487209 663281 434111 435039 368353 836639 698246 582794 LPE 19:1 9351 8506 6647 8623 10032 9796 7724 9143 7273 10064 6175 11141 LPE 20:3 19036 15872 14471 29543 19280 24280 20645 16813 15153 45964 35003 24684 LPE 20:2 12328 13201 10078 16169 18539 17379 12067 15632 20485 22395 21654 39334 PE P-34:2 or PE O-34:3 57026 56840 56094 49138 42642 57567 60463 61493 74829 49183 53019 56036 PE P-34:1 or PE O-34:2 67572 65246 65747 63451 65530 72273 83976 84857 90020 71843 72837 62957 PE P-34:0 or PE O-34:1 131657 141492 127266 172180 204200 186104 223449 228257 176411 206391 241380 175070 PE P-36:2 or PE O-36:3 2260761 2446219 2349793 2334379 2075064 2445408 1935929 2003389 2280644 1964637 1886823 2589787 PE P-36:1 or PE O-36:2 2035922 2236031 2016526 2302047 2154387 2381744 2302360 2377750 2187304 2058680 2159489 2224427 PE P-38:2 or PE O-38:3 196183 212208 184623 183027 188365 198408 157831 165863 181621 165697 163154 212581 PE 30:0 67115 45657 56520 50554 59063 55262 62066 75425 78702 101990 75237 103976 PE 32:1 2638522 2581916 2164842 2463935 2800171 2730170 2054952 2172093 2337601 2577658 1984562 1868755 PE 34:2 2520779 2575488 2511658 2767512 2608074 3004301 2496306 2864365 2696882 4205493 2827026 2683305 PE 34:1 1621638 1666755 1620125 1850043 1728019 1872994 1787537 1960527 1887127 2220653 1903596 1923255 PE 34:0 128256 137579 124401 98877 76604 98715 121615 136438 119538 151273 110721 126601 PE 35:2 51620 52998 58529 52717 45465 55583 62076 65810 44375 93057 66466 66693 PE 36:4 1604764 1616195 1746304 1683086 1401046 1760900 1287088 1529841 1675035 1886079 1585673 1777010 PE 36:3 2273576 2420515 2426732 2442023 2324700 2712771 2128020 2504197 2288578 3369638 2557717 2670962 PE 36:2 2650013 2949588 2781071 3127476 3061891 3338244 2814862 3068227 2756689 3820431 3245655 3034353 PE 38:6 14756 15621 14181 19809 21157 16210 22287 21509 16256 20974 24766 20680 Cer 18:1;O2/2:0 4432 4638 5614 4523 5014 4078 5361 4738 4695 4514 4458 4905 Cer 18:1;O2/4:0 310915 45850 125621 45765 60052 102088 233672 152857 130397 257135 292380 144759 Cer 18:1;O2/6:0 2485 2517 3145 2194 2689 2494 2447 2768 2582 2980 2578 2609 Cer 18:1;O2/12:0 1149 1523 1668 1584 1456 1597 1144 1814 1313 1656 1236 1508 Cer 18:1;O2/14:0 11264 11909 9815 16080 12545 19128 13195 15139 24275 24523 16641 16533 Cer 18:1;O2/16:2 9631 14992 15649 20948 20953 17873 13253 14600 22167 51857 19610 57226 Cer 18:1;O2/16:1 36182 47321 32699 56109 53688 63010 49130 34819 53060 64620 61491 64142 Cer 18:1;O2/16:0 210231 242265 193450 261919 255756 296557 230382 242682 289451 339291 272020 295192 Cer 18:1;O2/17:0 12362 14066 10587 12117 12621 14653 9949 11158 14233 12458 7676 9813 Cer 18:1;O2/18:2 28968 47747 41577 43014 40287 43990 40884 58838 56906 139353 39806 131500 Cer 18:1;O2/18:1 4694 9273 5926 9761 8404 13111 6307 9737 11323 8739 11562 9923 Cer 18:1;O2/18:0 388698 409124 381421 440920 431841 504070 388961 461759 486656 610354 458810 503733 Cer 18:1;O2/19:1 10365 8901 6404 8096 9987 9359 4195 9846 11595 5873 3577 4830 Cer 18:1;O2/19:0 17031 17328 14287 16957 17455 19222 14246 17431 18526 24337 17379 15132 Cer 18:1;O2/20:2 3310 5592 3534 9038 5605 8302 8013 7366 4723 37627 7486 24738 Cer 18:1;O2/20:1 15084 17113 13647 17588 18135 21774 13751 16266 17578 28366 26078 17173 Cer 18:1;O2/20:0 93048 86209 89498 99051 97903 111012 74281 97413 101178 138539 96947 111758 GlcCer 18:1;O2/18:0 39132 38464 38555 105413 113743 104674 43292 55372 51055 126948 119697 154035 GlcCer 18:1;O2/20:0 1550 3770 2077 23696 24663 22633 2720 3588 3626 30499 23442 37490 Phytosphingosine 981 1307 831 1950 1131 2145 955 3257 1846 2253 1471 2819 Sphinganine 658 776 3181 1913 1504 868 1093 2570 1926 4254 1980 1879 C20 Sphinganine 11858 9805 8720 16960 14147 16227 16564 7934 14790 10997 13313 41725 C14 Sphingosine 83397 73435 84033 110229 110989 141502 90682 97432 126267 114882 106090 142612 C16 Sphingosine 4044 4328 5634 5277 15977 7445 4574 4279 4287 4229 3828 5011 C20 Sphingosine 1003 165 282 988 1304 989 2292 559 290 646 1396 924 C22 Sphingosine 1095 480 602 1267 1354 827 1231 974 638 1130 2057 1034 Progesterone 15279 17908 14027 10192 10670 16224 11874 15221 17277 15207 12228 14852 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name MZ RT HMDB_ID HMDB_ID_specificity (1=match,2=representative) Phenylalanine-d8 [iSTD] 174.1364 6.88 internal standard NA Valine-d8 [iSTD] 126.1367 7.59 internal standard NA O-Ethylhomoserine 148.0968 7.59 NA NA Tridecylamine 200.2373 5.93 NA NA N,N-dimethylhexadecylamine 270.3153 5.86 NA NA N-Myristoylglycine 286.2373 2.44 HMDB0013250 1 glycidyl linoleate 337.2733 1.75 NA NA PC P-13:0 or PC O-13:1 452.2776 8.05 NA NA p-Methylhippuric acid 194.0812 2.77 HMDB0013292 1 Tyramine 138.0913 6.45 HMDB0000306 1 Hordenine 166.1226 6.56 HMDB0004366 1 Venlafaxine 278.2111 6.31 HMDB0005016 1 Sertraline 306.0805 5.45 HMDB0005010 1 Sucrose 343.1230 6.35 HMDB0000258 1 S-Adenosylmethionine 399.1441 10.31 HMDB0001185 1 N-Acetyl-D-galactosamine 222.0984 5.78 HMDB0000853 1 Hexose 203.0526 4.97 HMDB0000122 2 1-Methylguanine 166.0723 5.26 HMDB0003282 1 7-Methylguanine 166.0723 5.89 HMDB0000897 1 Deoxyadenosine 252.1089 5.29 HMDB0000101 1 Deoxyguanosine 268.1038 5.52 HMDB0000085 1 Adenosine 268.1037 5.12 HMDB0000050 1 1-Methyladenosine 282.1193 7.84 HMDB0003331 1 Guanosine 284.0986 5.45 HMDB0000133 1 Xanthosine 285.0827 4.51 HMDB0000299 1 5'-Methylthioadenosine 298.0964 4.35 HMDB0001173 1 1-Methylguanosine 298.1142 5.12 HMDB0001563 1 2-Methylguanosine 298.1142 5.42 HMDB0005862 1 N2,N2-Dimethylguanosine 312.1299 5.51 HMDB0004824 1 Xanthine 153.0407 3.80 HMDB0000292 1 3-Methylxanthine 167.0564 3.50 HMDB0001886 1 Uric acid 169.0356 4.48 HMDB0000289 1 1,7-Dimethyluric acid 197.0670 2.72 HMDB0011103 1 Ectoine 143.0815 9.12 HMDB0240650 1 Cytidine 244.0920 6.04 HMDB0000089 1 5-Methylcytidine 258.1082 6.16 HMDB0000982 1 Cytosine 112.0506 6.03 HMDB0000630 1 5-Methylcytosine 126.0664 6.60 HMDB0002894 1 Thiamine 265.1115 9.72 HMDB0000235 1 Glycine 76.0393 8.13 HMDB0000123 1 beta-Alanine 90.0549 8.20 HMDB0000056 1 Alanine 90.0550 8.00 HMDB0000161 1 Serine 106.0499 7.87 HMDB0000187 1 Proline 116.0707 8.28 HMDB0000162 1 Betaine 118.0864 9.15 HMDB0000043 1 Valine 118.0864 7.57 HMDB0000883 1 Threonine 120.0658 7.80 HMDB0000167 1 Pipecolic acid 130.0864 8.14 HMDB0000716 1 N-Acetylalanine 132.0656 3.69 HMDB0000766 1 Hydroxyproline 132.0657 8.08 HMDB0000725 1 Creatine 132.0769 8.52 HMDB0000064 1 Isoleucine 132.1020 7.25 HMDB0000172 1 Leucine 132.1020 7.12 HMDB0000687 1 beta-Leucine 132.1020 8.18 HMDB0003640 1 Asparagine 133.0609 8.12 HMDB0000168 1 Ornithine 133.0973 9.48 HMDB0000214 1 Aspartic acid 134.0449 8.12 HMDB0000191 1 Proline betaine 144.1019 9.39 HMDB0004827 1 4-Acetamidobutanoic acid 146.0812 3.63 HMDB0003681 1 4-Guanidinobutanoic acid 146.0924 7.44 HMDB0003464 1 Glutamine 147.0764 8.24 HMDB0000641 1 Lysine 147.1128 9.59 HMDB0000182 1 Glutamic acid 148.0604 7.83 HMDB0000148 1 Methionine 150.0584 7.20 HMDB0000696 1 S-Methylcysteine S-oxide 152.0383 8.72 HMDB0029432 1 Histidine 156.0768 9.59 HMDB0000177 1 2-Aminooctanoic acid 160.1332 6.59 HMDB0000991 1 N(6)-Methyllysine 161.1285 9.89 HMDB0002038 1 Methionine sulfoxide 166.0533 8.84 HMDB0002005 1 Phenylalanine 166.0863 6.87 HMDB0000159 1 3-Methylhistidine 170.0924 10.10 HMDB0000479 1 Gabapentin 172.1332 7.17 HMDB0005015 1 N-Acetylleucine 174.1125 2.88 HMDB0011756 1 N-Acetylornithine 175.1077 8.60 HMDB0003357 1 Arginine 175.1189 9.35 HMDB0000517 1 N(6),N(6)-Dimethyl-lysine 175.1441 10.46 HMDB0013287 1 N-Acetylaspartic acid 176.0554 4.60 HMDB0000812 1 Citrulline 176.1030 8.56 HMDB0000904 1 Tyrosine 182.0812 6.99 HMDB0000158 1 N-Acetylglutamine 189.0870 7.29 HMDB0006029 1 N6-Acetyllysine 189.1234 8.54 HMDB0000206 1 Targinine 189.1346 9.57 HMDB0029416 1 N-6-Trimethyllysine 189.1598 11.43 HMDB0001325 1 N-Acetylglutamic acid 190.0710 4.79 HMDB0001138 1 N-Acetylhistidine 198.0874 8.67 HMDB0032055 1 Dimethylarginine 203.1503 9.93 HMDB0001539 1 Symmetric dimethyl-arginine 203.1503 9.82 HMDB0003334 1 Tryptophan 205.0972 6.67 HMDB0000929 1 N-Acetylarginine 217.1294 8.34 HMDB0004620 1 Pantothenic acid 220.1179 3.15 HMDB0000210 1 Cystine 241.0310 9.28 HMDB0000192 1 Argininosuccinic acid 291.1296 9.57 HMDB0000052 1 Ala-Ala 161.0921 8.01 HMDB0003459 1 Pro-Gly 173.0921 8.68 HMDB0011178 1 Pro-Ala 187.1077 8.37 HMDB0029010 2 Leu-Gly 189.1234 7.54 HMDB0028929 1 Pro-Pro 213.1234 9.06 HMDB0011180 1 Ile-Pro 229.1546 7.60 HMDB0011174 1 Ile-Glu 261.1443 7.59 HMDB0028906 1 Glu-Lys 276.1551 9.97 HMDB0004207 1 Tyr-Lys 310.1757 9.13 HMDB0029110 1 Tyr-Tyr 345.1441 6.46 HMDB0029117 1 Glutathione 308.0907 8.10 HMDB0000125 1 N-Acetylputrescine 131.1180 8.04 HMDB0002064 1 N-Acetylcadaverine 145.1335 7.88 HMDB0002284 1 N1-Acetylspermidine 188.1758 9.96 HMDB0001276 1 N1-Acetylspermine 245.2334 11.14 HMDB0001186 1 sn-Glycero-3-phosphocholine 258.1099 10.70 HMDB0000086 1 Taurine 126.0221 6.30 HMDB0000251 1 Diethanolamine 106.0863 7.71 HMDB0004437 1 Histamine 112.0870 9.33 HMDB0000870 1 1-Methylhistamine 126.1028 9.72 HMDB0000898 1 L-Histidinol 142.0975 9.17 HMDB0003431 1 N-Acetylhistamine 154.0975 7.84 HMDB0013253 1 Spermidine 146.1651 10.73 HMDB0001257 1 Triethanolamine 150.1125 7.86 HMDB0032538 1 Tributylamine 186.2217 5.91 NA NA Carnitine 162.1124 9.01 HMDB0000062 1 Choline 104.1069 8.40 HMDB0000097 1 Choline phosphate 184.0733 11.77 HMDB0001565 1 Cyclohexylamine 100.1120 6.55 HMDB0031404 1 N,N-Dicyclohexylamine 182.1904 6.07 NA NA Metformin 130.1089 7.35 HMDB0001921 1 Methylguanidine 74.0713 6.93 HMDB0001522 1 Agmatine 131.1292 9.28 HMDB0001432 1 Creatinine 114.0664 6.64 HMDB0000562 1 Biliverdin 583.2548 2.03 HMDB0001008 1 Imidazoleacetic acid 127.0504 8.26 HMDB0002024 1 Urocanic acid 139.0502 4.66 HMDB0000301 1 Imidazolepropionic acid 141.0658 7.63 HMDB0002271 1 5-Methoxytryptophol 192.1020 2.07 HMDB0001896 1 2-Oxindole-3-acetate 192.0656 2.05 HMDB0094657 1 Heme 616.1758 4.80 HMDB0003178 1 Biopterin 238.0933 5.33 HMDB0000468 1 Pterin 164.0566 4.84 HMDB0000802 1 Isoxanthopterin 180.0516 4.37 HMDB0000704 1 Xanthopterin 180.0516 4.76 NA NA Pyridoxal 168.0655 4.95 HMDB0001545 1 Niacinamide 123.0556 3.81 HMDB0001406 1 Nicotinic acid 124.0396 3.84 HMDB0001488 1 Trigonelline 138.0550 9.06 HMDB0000875 1 Pyroglutamic acid 130.0500 7.06 HMDB0000267 1 Kynurenic acid 190.0499 5.39 HMDB0000715 1 Serotonin 177.1023 6.43 HMDB0000259 1 N-Acetylserotonin 219.1128 2.06 HMDB0001238 1 Melatonin 233.1283 2.46 HMDB0001389 1 Allantoin 159.0512 3.81 HMDB0000462 1 13-cis-Retinoic acid 301.2158 1.89 HMDB0006219 1 gamma-Aminobutyric acid 104.0706 7.73 HMDB0000112 1 5-Amino-levulinic acid 132.0656 7.66 HMDB0001149 1 Myristoleic acid 227.2005 1.79 HMDB0002000 1 Pantothenol 206.1387 3.88 HMDB0004231 1 Lauroyl diethanolamide 288.2530 2.05 HMDB0032358 1 Palmitoleoyl-EA 298.2737 2.04 HMDB0013648 1 Palmitoyl-EA 300.2894 2.04 HMDB0002100 1 Linoleoyl-EA 324.2893 2.03 HMDB0012252 1 Oleoyl-EA 326.3049 2.02 HMDB0002088 1 Arachidonoyl-EA 348.2893 2.02 HMDB0004080 1 Stearamide 284.2944 1.99 HMDB0034146 1 Putrescine 89.1073 9.53 HMDB0001414 1 Cadaverine 103.1230 9.48 HMDB0002322 1 Tetradecylamine 214.2529 5.99 NA NA 3-Dehydroxycarnitine 146.1175 8.94 HMDB0001161 1 CAR 2:0 204.1230 8.85 HMDB0000201 1 CAR 3:0 218.1386 8.47 HMDB0000824 1 CAR 4:0 232.1542 8.16 HMDB0002013 1 CAR 14:0 372.3104 6.90 HMDB0005066 1 CAR 16:0 400.3417 6.79 HMDB0000222 1 CAR 18:2 424.3417 6.76 HMDB0006469 2 CAR 18:1 426.3574 6.70 HMDB0005065 2 CAR 18:0 428.3729 6.68 HMDB0000848 1 CAR 20:0 456.4045 6.59 HMDB0006460 1 DG 34:3 608.5247 1.64 HMDB0007132 2 DG 36:4 634.5398 1.63 HMDB0007248 2 DG 36:3 636.5555 1.62 HMDB0007219 2 TG 44:2 764.6747 1.57 HMDB0042279 2 TG 44:1 766.6899 1.55 HMDB0042301 2 TG 46:2 792.7061 1.54 HMDB0010419 2 LPC 14:0 468.3082 7.93 HMDB0010379 0 LPC 16:1 494.3239 7.84 HMDB0010383 2 LPC 16:0 496.3395 7.79 HMDB0010382 1 LPC 18:3 518.3237 7.82 HMDB0010387 2 LPC 18:2 520.3397 7.77 HMDB0010386 2 LPC 18:1 522.3552 7.71 HMDB0002815 2 LPC 18:0 524.3709 7.77 HMDB0010384 1 LPC 20:5 542.3218 7.74 HMDB0010397 1 LPC 20:4 544.3375 7.70 HMDB0010395 1 LPC 20:1 550.3871 7.59 HMDB0010391 2 LPC 22:5 570.3527 7.64 HMDB0010403 2 LPC 22:4 572.3684 7.59 HMDB0010401 2 PC P-32:0 or PC O-32:1 718.5735 6.78 HMDB0007994 2 PC O-32:0 720.5898 6.79 NA NA PC P-34:2 or PC O-34:3 742.5741 6.77 HMDB0011211 2 PC P-34:1 or PC O-34:2 744.5895 6.74 HMDB0011210 2 PC P-34:0 or PC O-34:1 746.6052 6.74 HMDB0011208 2 PC P-36:5 or PC O-36:6 764.5574 6.67 HMDB0008260 2 PC P-36:3 or PC O-36:4 768.5882 6.72 HMDB0011310 2 PC P-36:2 or PC O-36:3 770.6036 6.71 HMDB0011244 2 PC P-36:1 or PC O-36:2 772.6195 6.70 HMDB0011243 2 PC 28:0 678.5057 6.86 HMDB0007866 1 PC 30:2 702.5061 6.82 HMDB0007903 2 PC 30:1 704.5216 6.81 HMDB0007870 2 PC 30:0 706.5381 6.81 HMDB0007869 0 PC 31:1 718.5376 6.78 HMDB0007936 2 PC 32:3 728.5218 6.79 HMDB0007875 2 PC 32:2 730.5375 6.77 HMDB0007874 0 PC 32:0 734.5686 6.77 HMDB0007871 2 PC 33:2 744.5535 6.75 HMDB0007940 2 PC 33:1 746.5693 6.75 HMDB0007938 2 PC 33:0 748.5845 6.76 HMDB0007937 1 PC 34:4 754.5353 6.77 HMDB0007883 2 PC 34:1 760.5824 6.73 HMDB0007972 2 PC 35:3 770.5677 6.71 HMDB0007947 2 PC 35:2 772.5840 6.70 HMDB0007946 2 PC 36:5 780.5506 6.73 HMDB0008015 2 PC 36:4 782.5677 6.70 HMDB0007983 2 PC 36:3 784.5834 6.69 HMDB0008105 2 LPE 14:0 426.2612 6.48 HMDB0011500 1 LPE 15:0 440.2771 6.43 HMDB0011472 1 LPE 16:1 452.2768 6.43 HMDB0011504 2 LPE 17:0 468.3085 6.34 HMDB0010379 1 LPE 18:3 476.2770 6.41 HMDB0011478 2 LPE 18:2 478.2924 6.38 HMDB0011507 2 LPE 18:1 480.3080 6.34 HMDB0011475 2 LPE 18:0 482.3236 6.40 HMDB0011130 1 LPE 19:1 494.3239 6.31 HMDB0010383 2 LPE 20:3 504.3059 6.40 HMDB0011484 2 LPE 20:2 506.3241 6.31 HMDB0011513 2 PE P-34:2 or PE O-34:3 700.5266 5.69 HMDB0011343 2 PE P-34:1 or PE O-34:2 702.5426 5.68 HMDB0008952 2 PE P-34:0 or PE O-34:1 704.5581 5.68 HMDB0008950 2 PE P-36:2 or PE O-36:3 728.5581 5.66 HMDB0011441 2 PE P-36:1 or PE O-36:2 730.5741 5.65 HMDB0009017 2 PE P-38:2 or PE O-38:3 756.5886 5.61 HMDB0011384 2 PE 30:0 664.4915 5.73 HMDB0008889 1 PE 32:1 690.5058 5.71 HMDB0008924 2 PE 34:2 716.5217 5.67 HMDB0008928 2 PE 34:1 718.5378 5.66 HMDB0008927 2 PE 34:0 720.5537 6.79 HMDB0008925 2 PE 35:2 730.5369 5.65 HMDB0008901 2 PE 36:4 740.5220 5.64 HMDB0008937 2 PE 36:3 742.5377 5.63 HMDB0009060 2 PE 36:2 744.5533 5.62 HMDB0008994 2 PE 38:6 764.5186 5.61 HMDB0009102 2 Cer 18:1;O2/2:0 342.2999 1.75 NA NA Cer 18:1;O2/4:0 370.3311 2.04 NA NA Cer 18:1;O2/6:0 398.3626 1.71 NA NA Cer 18:1;O2/12:0 482.4567 1.70 HMDB0004947 1 Cer 18:1;O2/14:0 510.4880 1.91 HMDB0011773 1 Cer 18:1;O2/16:2 534.4882 1.97 NA NA Cer 18:1;O2/16:1 536.5039 1.95 HMDB0240686 2 Cer 18:1;O2/16:0 538.5196 1.89 HMDB0004949 1 Cer 18:1;O2/17:0 552.5354 1.89 HMDB0240678 1 Cer 18:1;O2/18:2 562.5189 1.95 NA NA Cer 18:1;O2/18:1 564.5345 1.91 HMDB0004948 2 Cer 18:1;O2/18:0 566.5503 1.88 HMDB0004950 1 Cer 18:1;O2/19:1 578.5505 1.88 NA NA Cer 18:1;O2/19:0 580.5662 1.87 NA NA Cer 18:1;O2/20:2 590.5503 1.92 NA NA Cer 18:1;O2/20:1 592.5663 1.87 NA NA Cer 18:1;O2/20:0 594.5820 1.86 HMDB0004951 1 GlcCer 18:1;O2/18:0 728.6031 2.04 HMDB0004972 1 GlcCer 18:1;O2/20:0 756.6334 2.04 HMDB0004973 1 Phytosphingosine 318.2998 6.03 HMDB0004610 1 Sphinganine 302.3049 5.93 HMDB0000269 1 C20 Sphinganine 330.3362 5.92 NA NA C14 Sphingosine 244.2269 6.05 NA NA C16 Sphingosine 272.2582 5.91 NA NA C20 Sphingosine 328.3206 5.73 NA NA C22 Sphingosine 356.3518 5.70 NA NA Progesterone 315.2315 1.79 HMDB0001830 1 METABOLITES_END #END