#METABOLOMICS WORKBENCH jravilap_20171030_085832_mwtab.txt DATATRACK_ID:1258 STUDY_ID:ST000885 ANALYSIS_ID:AN001442 PROJECT_ID:PR000614 VERSION 1 CREATED_ON October 31, 2017, 4:44 pm #PROJECT PR:PROJECT_TITLE Gut Microbiota Modulate Brain Insulin Sensitivity and Neurobehavior PR:PROJECT_TYPE Metabolite profiling of cecal contents and brains of mice under diet-induced PR:PROJECT_TYPE obesity (DIO) with and without antibiotic treatments. PR:PROJECT_SUMMARY Obesity and diabetes in humans are associated with increased rates of anxiety PR:PROJECT_SUMMARY and depression. To understand the role of the gut microbiome and brain insulin PR:PROJECT_SUMMARY resistance in these disorders, we evaluated behaviors and insulin action in PR:PROJECT_SUMMARY brain of mice with diet-induced obesity (DIO) with and without antibiotic PR:PROJECT_SUMMARY treatment. We find that DIO mice have behaviors reflective of increased anxiety PR:PROJECT_SUMMARY and depression. This is associated with decreased insulin signaling and PR:PROJECT_SUMMARY increased inflammation in multiple brain regions. Treatment with oral PR:PROJECT_SUMMARY metronidazole or vancomycin decreases inflammation, improves insulin signaling PR:PROJECT_SUMMARY in the brain and reduces signs of anxiety and depression. These effects are PR:PROJECT_SUMMARY transferable to germ-free mice by fecal transplant of gut microbiota and are PR:PROJECT_SUMMARY associated with changes in the levels of tryptophan, GABA, BDNF, amino acids and PR:PROJECT_SUMMARY multiple acylcarnitines in the brain. Thus, changes in gut microbiota can PR:PROJECT_SUMMARY control brain insulin signaling and metabolite levels, and this leads to altered PR:PROJECT_SUMMARY neurobehaviors. PR:INSTITUTE Broad Institute of MIT and Harvard PR:DEPARTMENT Metabolomics Platform PR:LAST_NAME Avila PR:FIRST_NAME Julian PR:ADDRESS 415 Main Street, Rm 7175, Cambridge, MA, 02142, USA PR:EMAIL jravilap@broadinstitute.org PR:PHONE 6177148264 PR:CONTRIBUTORS Marion Soto, Clémence Herzog, Julian Avila-Pacheco, Shiho Fujisaka, Kevin PR:CONTRIBUTORS Bullock, Clary B. Clish, and C. Ronald Kahn #STUDY ST:STUDY_TITLE Gut Microbiota Modulate Brain Insulin Sensitivity and Neurobehavior ST:STUDY_TYPE Metabolite profiling of cecal contents and brains of mice under diet-induced ST:STUDY_TYPE obesity (DIO) with and without antibiotic treatments. ST:STUDY_SUMMARY C57BL/6J mice were purchased from Jackson Laboratory and maintained on either a ST:STUDY_SUMMARY normal chow containing 22% of calories from fat, 23% from protein, and 55% from ST:STUDY_SUMMARY carbohydrates (Mouse diet 9F 5020; PharmaServ) or a high-fat diet (Open Source ST:STUDY_SUMMARY Diet, D12492; Research Diets) containing 60% of calories from fat, 20% from ST:STUDY_SUMMARY protein, and 20% from carbohydrates for 6 weeks. During the last 2 weeks, some ST:STUDY_SUMMARY of the HFD mice were treated with vancomycin or metronidazole (1 g/L in the ST:STUDY_SUMMARY drinking water). All mice were housed at 22°C on a 12 h light/dark cycle. All ST:STUDY_SUMMARY animal studies were approved by the IACUC of Joslin Diabetes Center (# 97-05) ST:STUDY_SUMMARY and Harvard Medical School (# 05131) and were in accordance with NIH guidelines. ST:STUDY_SUMMARY The metabolite profiling was conducted on plasma, hypothalamus and nucleus ST:STUDY_SUMMARY accumbens. ST:INSTITUTE Broad Institute of MIT and Harvard ST:LAST_NAME Avila ST:FIRST_NAME Julian ST:ADDRESS 415 Main Street ST:EMAIL jravilap@broadinstitute.org ST:PHONE 617-714-8264 ST:NUM_GROUPS 12 ST:TOTAL_SUBJECTS 24 #SUBJECT SU:SUBJECT_TYPE Animal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1 0002.d Diet:Chow | Treatment:none | Tissue:hypothalamus Run order=2 SUBJECT_SAMPLE_FACTORS 2 0010.d Diet:Chow | Treatment:none | Tissue:hypothalamus Run order=10 SUBJECT_SAMPLE_FACTORS 3 0015.d Diet:Chow | Treatment:none | Tissue:hypothalamus Run order=15 SUBJECT_SAMPLE_FACTORS 4 0022.d Diet:Chow | Treatment:none | Tissue:hypothalamus Run order=22 SUBJECT_SAMPLE_FACTORS 5 0004.d Diet:Chow | Treatment:none | Tissue:hypothalamus Run order=4 SUBJECT_SAMPLE_FACTORS 6 0014.d Diet:Chow | Treatment:none | Tissue:hypothalamus Run order=14 SUBJECT_SAMPLE_FACTORS 7 0011.d Diet:HFD | Treatment:none | Tissue:hypothalamus Run order=11 SUBJECT_SAMPLE_FACTORS 8 0013.d Diet:HFD | Treatment:none | Tissue:hypothalamus Run order=13 SUBJECT_SAMPLE_FACTORS 9 0007.d Diet:HFD | Treatment:none | Tissue:hypothalamus Run order=7 SUBJECT_SAMPLE_FACTORS 10 0021.d Diet:HFD | Treatment:none | Tissue:hypothalamus Run order=21 SUBJECT_SAMPLE_FACTORS 11 0024.d Diet:HFD | Treatment:none | Tissue:hypothalamus Run order=24 SUBJECT_SAMPLE_FACTORS 12 0020.d Diet:HFD | Treatment:none | Tissue:hypothalamus Run order=20 SUBJECT_SAMPLE_FACTORS 13 0019.d Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Run order=19 SUBJECT_SAMPLE_FACTORS 14 0003.d Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Run order=3 SUBJECT_SAMPLE_FACTORS 15 0005.d Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Run order=5 SUBJECT_SAMPLE_FACTORS 16 0017.d Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Run order=17 SUBJECT_SAMPLE_FACTORS 17 0016.d Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Run order=16 SUBJECT_SAMPLE_FACTORS 18 0009.d Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Run order=9 SUBJECT_SAMPLE_FACTORS 19 0001.d Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Run order=1 SUBJECT_SAMPLE_FACTORS 20 0018.d Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Run order=18 SUBJECT_SAMPLE_FACTORS 21 0006.d Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Run order=6 SUBJECT_SAMPLE_FACTORS 22 0012.d Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Run order=12 SUBJECT_SAMPLE_FACTORS 24 0008.d Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Run order=8 SUBJECT_SAMPLE_FACTORS 1 0026.d Diet:Chow | Treatment:none | Tissue:nucleus accumbens Run order=26 SUBJECT_SAMPLE_FACTORS 2 0034.d Diet:Chow | Treatment:none | Tissue:nucleus accumbens Run order=34 SUBJECT_SAMPLE_FACTORS 3 0039.d Diet:Chow | Treatment:none | Tissue:nucleus accumbens Run order=39 SUBJECT_SAMPLE_FACTORS 4 0046.d Diet:Chow | Treatment:none | Tissue:nucleus accumbens Run order=46 SUBJECT_SAMPLE_FACTORS 5 0028.d Diet:Chow | Treatment:none | Tissue:nucleus accumbens Run order=28 SUBJECT_SAMPLE_FACTORS 6 0038.d Diet:Chow | Treatment:none | Tissue:nucleus accumbens Run order=38 SUBJECT_SAMPLE_FACTORS 7 0035.d Diet:HFD | Treatment:none | Tissue:nucleus accumbens Run order=35 SUBJECT_SAMPLE_FACTORS 8 0037.d Diet:HFD | Treatment:none | Tissue:nucleus accumbens Run order=37 SUBJECT_SAMPLE_FACTORS 9 0031.d Diet:HFD | Treatment:none | Tissue:nucleus accumbens Run order=31 SUBJECT_SAMPLE_FACTORS 10 0045.d Diet:HFD | Treatment:none | Tissue:nucleus accumbens Run order=45 SUBJECT_SAMPLE_FACTORS 11 0048.d Diet:HFD | Treatment:none | Tissue:nucleus accumbens Run order=48 SUBJECT_SAMPLE_FACTORS 12 0044.d Diet:HFD | Treatment:none | Tissue:nucleus accumbens Run order=44 SUBJECT_SAMPLE_FACTORS 13 0043.d Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Run order=43 SUBJECT_SAMPLE_FACTORS 14 0027.d Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Run order=27 SUBJECT_SAMPLE_FACTORS 15 0029.d Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Run order=29 SUBJECT_SAMPLE_FACTORS 16 0041.d Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Run order=41 SUBJECT_SAMPLE_FACTORS 17 0040.d Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Run order=40 SUBJECT_SAMPLE_FACTORS 18 0033.d Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Run order=33 SUBJECT_SAMPLE_FACTORS 19 0025.d Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Run order=25 SUBJECT_SAMPLE_FACTORS 20 0042.d Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Run order=42 SUBJECT_SAMPLE_FACTORS 21 0030.d Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Run order=30 SUBJECT_SAMPLE_FACTORS 22 0036.d Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Run order=36 SUBJECT_SAMPLE_FACTORS 23 0047.d Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Run order=47 SUBJECT_SAMPLE_FACTORS 24 0032.d Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Run order=32 SUBJECT_SAMPLE_FACTORS 1 0050.d Diet:Chow | Treatment:none | Tissue:plasma Run order=50 SUBJECT_SAMPLE_FACTORS 2 0058.d Diet:Chow | Treatment:none | Tissue:plasma Run order=58 SUBJECT_SAMPLE_FACTORS 3 0063.d Diet:Chow | Treatment:none | Tissue:plasma Run order=63 SUBJECT_SAMPLE_FACTORS 4 0070.d Diet:Chow | Treatment:none | Tissue:plasma Run order=70 SUBJECT_SAMPLE_FACTORS 5 0052.d Diet:Chow | Treatment:none | Tissue:plasma Run order=52 SUBJECT_SAMPLE_FACTORS 6 0062.d Diet:Chow | Treatment:none | Tissue:plasma Run order=62 SUBJECT_SAMPLE_FACTORS 7 0059.d Diet:HFD | Treatment:none | Tissue:plasma Run order=59 SUBJECT_SAMPLE_FACTORS 8 0061.d Diet:HFD | Treatment:none | Tissue:plasma Run order=61 SUBJECT_SAMPLE_FACTORS 9 0055.d Diet:HFD | Treatment:none | Tissue:plasma Run order=55 SUBJECT_SAMPLE_FACTORS 10 0069.d Diet:HFD | Treatment:none | Tissue:plasma Run order=69 SUBJECT_SAMPLE_FACTORS 11 0072.d Diet:HFD | Treatment:none | Tissue:plasma Run order=72 SUBJECT_SAMPLE_FACTORS 12 0068.d Diet:HFD | Treatment:none | Tissue:plasma Run order=68 SUBJECT_SAMPLE_FACTORS 13 0067.d Diet:HFD | Treatment:vancomycin | Tissue:plasma Run order=67 SUBJECT_SAMPLE_FACTORS 14 0051.d Diet:HFD | Treatment:vancomycin | Tissue:plasma Run order=51 SUBJECT_SAMPLE_FACTORS 15 0053.d Diet:HFD | Treatment:vancomycin | Tissue:plasma Run order=53 SUBJECT_SAMPLE_FACTORS 16 0065.d Diet:HFD | Treatment:vancomycin | Tissue:plasma Run order=65 SUBJECT_SAMPLE_FACTORS 17 0064.d Diet:HFD | Treatment:vancomycin | Tissue:plasma Run order=64 SUBJECT_SAMPLE_FACTORS 18 0057.d Diet:HFD | Treatment:vancomycin | Tissue:plasma Run order=57 SUBJECT_SAMPLE_FACTORS 19 0049.d Diet:HFD | Treatment:metronidazole | Tissue:plasma Run order=49 SUBJECT_SAMPLE_FACTORS 20 0066.d Diet:HFD | Treatment:metronidazole | Tissue:plasma Run order=66 SUBJECT_SAMPLE_FACTORS 21 0054.d Diet:HFD | Treatment:metronidazole | Tissue:plasma Run order=54 SUBJECT_SAMPLE_FACTORS 22 0060.d Diet:HFD | Treatment:metronidazole | Tissue:plasma Run order=60 SUBJECT_SAMPLE_FACTORS 23 0071.d Diet:HFD | Treatment:metronidazole | Tissue:plasma Run order=71 SUBJECT_SAMPLE_FACTORS 24 0056.d Diet:HFD | Treatment:metronidazole | Tissue:plasma Run order=56 #COLLECTION CO:COLLECTION_SUMMARY The mice were fasted for 2 hours and anesthetized with isoflurane before CO:COLLECTION_SUMMARY collecting cecum and plasma. CO:BLOOD_SERUM_OR_PLASMA Plasma #TREATMENT TR:TREATMENT_SUMMARY 6 weeks-old male C57BL/6J mice were purchased from Jackson Laboratory and TR:TREATMENT_SUMMARY maintained on either a normal chow containing 22% of calories from fat, 23% from TR:TREATMENT_SUMMARY protein, and 55% from carbohydrates (Mouse diet 9F 5020; PharmaServ) or a TR:TREATMENT_SUMMARY high-fat diet (Open Source Diet, D12492; Research Diets) containing 60% of TR:TREATMENT_SUMMARY calories from fat, 20% from protein, and 20% from carbohydrates for 6 weeks. TR:TREATMENT_SUMMARY During the last 2 weeks, some of the HFD mice were treated with vancomycin or TR:TREATMENT_SUMMARY metronidazole (1 g/L in the drinking water). #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Plasma: LC-MS samples were prepared from plasma (10 μL) via protein SP:SAMPLEPREP_SUMMARY precipitation with the addition of nine volumes of 74.9:24.9:0.2 v/v/v SP:SAMPLEPREP_SUMMARY acetonitrile/methanol/formic acid containing stable isotope-labeled internal SP:SAMPLEPREP_SUMMARY standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories; Andover, MA). The samples are centrifuged (10 min, 9,000 x g, SP:SAMPLEPREP_SUMMARY 4°C), and the supernatants were injected directly. Nucleus accumbens and SP:SAMPLEPREP_SUMMARY Hypothalamus: Frozen brain tissue samples were homogenized in 4 volumes of HPLC SP:SAMPLEPREP_SUMMARY water (J. T. Baker, Center Valley Pa.) using a TissueLyser II (Qiagen, Hilden, SP:SAMPLEPREP_SUMMARY Germany) with 3mm tungsten beads at 20 Hz in two 2-minute cycles. Homogenates SP:SAMPLEPREP_SUMMARY were then aliquoted for profiling. Samples were prepared from lysates(10 μL) SP:SAMPLEPREP_SUMMARY via protein precipitation with the addition of nine volumes of 74.9:24.9:0.2 SP:SAMPLEPREP_SUMMARY v/v/v acetonitrile/methanol/formic acid containing stable isotope-labeled SP:SAMPLEPREP_SUMMARY internal standards (valine-d8, Isotec; and phenylalanine-d8, Cambridge Isotope SP:SAMPLEPREP_SUMMARY Laboratories; Andover, MA). The samples are centrifuged (10 min, 9,000 x g, SP:SAMPLEPREP_SUMMARY 4°C), and the supernatants were injected directly. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY A 150 x 2.1 mm Atlantis HILIC column (Waters) was eluted isocratically at a flow CH:CHROMATOGRAPHY_SUMMARY rate of 250 µL/min with 5% mobile phase A (10 mM ammonium formate and 0.1% CH:CHROMATOGRAPHY_SUMMARY formic acid in water) for 1 minute followed by a linear gradient to 40% mobile CH:CHROMATOGRAPHY_SUMMARY phase B (acetonitrile with 0.1% formic acid) over 10 minutes CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Agilent 1290 infinity II CH:COLUMN_NAME Waters Atlantis HILIC (150 x 2 mm) CH:SOLVENT_A 10 mM ammonium formate and 0.1% formic acid in water CH:SOLVENT_B acetonitrile with 0.1% formic acid #ANALYSIS AN:ANALYSIS_TYPE MS AN:OPERATOR_NAME Julian Avila #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME Agilent 6495 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples 0001.d 0002.d 0003.d 0004.d 0005.d 0006.d 0007.d 0008.d 0009.d 0010.d 0011.d 0012.d 0013.d 0014.d 0015.d 0016.d 0017.d 0018.d 0019.d 0020.d 0021.d 0022.d 0024.d 0025.d 0026.d 0027.d 0028.d 0029.d 0030.d 0031.d 0032.d 0033.d 0034.d 0035.d 0036.d 0037.d 0038.d 0039.d 0040.d 0041.d 0042.d 0043.d 0044.d 0045.d 0046.d 0047.d 0048.d 0049.d 0050.d 0051.d 0052.d 0053.d 0054.d 0055.d 0056.d 0057.d 0058.d 0059.d 0060.d 0061.d 0062.d 0063.d 0064.d 0065.d 0066.d 0067.d 0068.d 0069.d 0070.d 0071.d 0072.d Factors Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Diet:Chow | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Diet:Chow | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Diet:HFD | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Diet:Chow | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Diet:HFD | Treatment:none | Tissue:hypothalamus Diet:Chow | Treatment:none | Tissue:hypothalamus Diet:Chow | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Diet:HFD | Treatment:metronidazole | Tissue:hypothalamus Diet:HFD | Treatment:vancomycin | Tissue:hypothalamus Diet:HFD | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:none | Tissue:hypothalamus Diet:Chow | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:none | Tissue:hypothalamus Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Diet:Chow | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Diet:Chow | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Diet:HFD | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Diet:Chow | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Diet:HFD | Treatment:none | Tissue:nucleus accumbens Diet:Chow | Treatment:none | Tissue:nucleus accumbens Diet:Chow | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Diet:HFD | Treatment:vancomycin | Tissue:nucleus accumbens Diet:HFD | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:none | Tissue:nucleus accumbens Diet:Chow | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:metronidazole | Tissue:nucleus accumbens Diet:HFD | Treatment:none | Tissue:nucleus accumbens Diet:HFD | Treatment:metronidazole | Tissue:plasma Diet:Chow | Treatment:none | Tissue:plasma Diet:HFD | Treatment:vancomycin | Tissue:plasma Diet:Chow | Treatment:none | Tissue:plasma Diet:HFD | Treatment:vancomycin | Tissue:plasma Diet:HFD | Treatment:metronidazole | Tissue:plasma Diet:HFD | Treatment:none | Tissue:plasma Diet:HFD | Treatment:metronidazole | Tissue:plasma Diet:HFD | Treatment:vancomycin | Tissue:plasma Diet:Chow | Treatment:none | Tissue:plasma Diet:HFD | Treatment:none | Tissue:plasma Diet:HFD | Treatment:metronidazole | Tissue:plasma Diet:HFD | Treatment:none | Tissue:plasma Diet:Chow | Treatment:none | Tissue:plasma Diet:Chow | Treatment:none | Tissue:plasma Diet:HFD | Treatment:vancomycin | Tissue:plasma Diet:HFD | Treatment:vancomycin | Tissue:plasma Diet:HFD | Treatment:metronidazole | Tissue:plasma Diet:HFD | Treatment:vancomycin | Tissue:plasma Diet:HFD | Treatment:none | Tissue:plasma Diet:HFD | Treatment:none | Tissue:plasma Diet:Chow | Treatment:none | Tissue:plasma Diet:HFD | Treatment:metronidazole | Tissue:plasma Diet:HFD | Treatment:none | Tissue:plasma phenylalanine-d8 1367240 1213981 1564646 1287083 1390271 1364624 1756057 1491140 1586765 1612178 1642420 1716419 1506642 1534486 1818219 1232782 1649306 1561572 1561827 1513541 1535290 1684581 1608794 1452637 1325300 1344599 1376096 1389131 1374400 1556673 1511150 1415460 1356663 1315372 1406531 1439504 1293574 1412071 1475514 1460984 1412272 1515601 1482386 1417955 1455180 1442775 1570836 3299406 3091070 2942681 3441516 3318521 4388806 3386329 3727710 3288452 3302759 3187952 3249462 3328696 3095597 3354958 3262549 2890004 3412921 3228336 3058244 3166441 3506025 3484821 3073350 valine-d8 1269049 1178866 1271294 1265895 1162146 1121931 1271958 1115784 1186210 1194369 1251184 1228591 1143241 1159330 1268831 1182514 1235218 1274459 1182219 1245541 1174621 1296354 1256124 1162085 1159886 1215804 1165469 1143230 1129281 1167355 1157956 1191550 1160257 1190482 1153665 1203241 1171893 1160344 1241665 1214457 1193260 1232650 1240433 1211571 1192037 1170076 1245089 335489 380899 362053 329005 354648 230414 334050 356453 349800 397164 359304 411936 383672 404650 371215 355656 386496 325914 366738 407793 350295 418313 420873 409721 GABA 5093026 4444642 5233685 5194086 5347090 4502866 5282765 5114412 5025977 4404980 5898076 5110000 5111366 4629921 5405910 4153316 5230623 5664625 5144270 5149633 4846267 4775738 5090048 5208321 4664551 4040114 4798847 4434893 4708306 4896515 4756317 4595257 4424547 4325959 4211229 5131662 4204910 4529462 4757920 4333970 3751378 5014168 4609841 5071624 4229589 4755383 4957999 2464 2990 2282 2685 2017 1404 2070 1698 1770 1979 1946 2054 1964 1882 1674 1592 1874 1619 1463 1206 1626 2073 1579 1687 glutamate 992694 1096921 939290 935375 881821 1073677 921678 870389 890219 1082739 827724 993431 948840 963100 921874 1174827 877990 859956 981058 990393 841666 918414 971921 916329 994584 1239961 967251 1198709 1022739 1036774 968735 1059114 1095890 1126254 1087922 953583 1208226 1091769 998128 1056901 1265802 942913 1067331 934430 969731 999230 932039 7897 9804 7356 16096 8660 9349 9574 11497 9962 16563 9667 8974 5961 26423 11962 17539 6201 15042 16576 15873 7985 8091 12184 9457 acetylcholine 182767 278174 276120 227824 235868 219279 142031 223266 255953 186572 225680 256318 252781 266572 304748 511853 221451 209773 236147 247366 219080 154014 242330 412651 524781 543689 535214 581578 647916 512161 533889 471107 545467 621685 552665 571074 795775 820909 671230 395917 469215 534365 639552 451160 466463 508031 484721 1 52 53 24 8 5-hydroxytryptophan 229095 181541 209029 259001 313474 500419 262743 294459 326367 415459 274338 218634 217872 363402 318414 236722 372351 288444 287097 345247 281227 461595 375670 170032 156026 188784 207568 292291 282603 228718 240845 249027 163886 175073 171065 159567 215718 222677 215691 250741 172195 217058 295517 176182 140585 189114 159708 1780908 98521 4402 31883 1740732 1207331 888798 29340 8015 16430 6324 4659378 1515820 20286 5898 10835 27533 15679 13224 9609 1617587 326096 179008 10333 serotonin 327056 337843 250392 335185 402990 639215 131881 254912 382399 552756 356116 299469 274840 383591 321171 483688 359667 303033 308043 354106 262747 380297 315603 331242 351333 377036 345586 556457 461087 406611 444051 495221 322362 339186 345210 307248 479729 417422 392158 388292 344029 377059 576190 329183 250142 324233 272755 2222936 95611 5152 31074 1850550 1419677 939464 26872 8565 12526 6157 4420241 1687675 15046 10476 7312 21267 11001 12326 9829 1852515 414557 205815 5115 DOPA 1802 1842 2085 1955 1960 4363 2418 2327 2576 2471 2745 3260 2736 3109 4198 2313 3059 3848 3401 3499 3746 2999 2775 3833 3860 4191 3834 3699 3909 3751 4140 4147 3751 4091 4074 3297 4421 3506 3594 3847 4520 3558 3038 3956 2771 3600 3591 10296 10349 9357 12094 10455 13360 11030 12805 10004 10118 11010 10444 11338 10584 11031 10974 8989 11519 10550 10421 9917 10730 8311 9383 dopamine 4610 1325 947 1278 1473 38210 1611 993 1053 1027 967 677 3582 2073 2033 8815 5032 767 1686 1112 705 734 912 6321 6309 9126 8954 9191 16475 6560 6834 6276 5501 7669 6829 5184 7194 7127 5931 5140 5206 6303 6320 6042 6885 5830 4666 864 781 660 1045 468 1239 1168 564 704 667 559 1079 1078 939 926 1567 509 866 555 866 1557 770 647 1004 cAMP 9481 10874 9944 9440 10056 14377 7517 10798 9882 12994 8929 11132 8122 10301 6940 10348 8261 7260 9267 13519 8484 9836 9873 9857 9968 14360 9331 7740 9061 9877 9614 10172 12077 9664 11522 6372 9137 9962 7774 8644 10507 9533 9644 8933 8226 8976 8385 7210 8399 6525 8467 6767 5245 5795 5901 7307 7890 10296 8168 7240 7982 7250 6522 8597 6469 8204 6434 9650 11835 8037 7174 guanine 1153699 713219 1508690 1517295 1669735 816657 1078584 907903 1310100 801895 1277327 1459619 915391 1285974 1228906 1195678 1191748 1402276 1105031 1084993 1257614 755956 1142855 807167 852064 987709 837734 847603 887388 875477 849149 729573 650956 725419 719663 622317 623569 575404 521503 992398 764252 695354 595698 613924 680209 572446 573327 8530 797 1638 4933 5985 1479 2411 799 3498 1626 1456 1656 8410 3415 2149 2347 1932 3539 2078 685 3797 1559 1703 2937 hypoxanthine 71898957 73786106 72224091 71951070 71284873 68474136 71638444 76671503 68557626 66331243 69147581 75003438 75034118 71194836 70392940 63687302 67082209 72942635 74972057 71938995 72931712 64549053 71721231 67498614 67827057 64381406 65058449 63881218 66283548 64070583 68079725 66176501 64157712 65796631 63655374 64266756 65442450 62877672 62203815 63942867 62658411 66319138 64294606 64477614 64429004 65910337 67033806 941756 4007320 23219 16734 102361 3755875 1197558 347429 2115592 102824 1254 C20:4 carnitine 19182 16125 23871 31631 14565 13161 21551 25669 12930 19216 22932 15869 18497 13538 14159 21290 17601 20004 13869 9791 16784 25446 15963 17178 23558 23286 26946 14637 11312 20275 24822 12786 24268 16882 18187 16849 15231 11989 12693 15543 16412 13314 9636 17984 26957 18430 19790 2118 1566 2320 5165 1877 1988 3370 2906 1530 1858 1972 2724 2948 2772 1360 2144 1486 2643 2523 1605 2031 4354 2224 1450 glycine 16552 20274 18805 17757 17654 21732 14908 17886 17893 16405 17335 17727 19600 18271 20178 14977 16734 16717 17600 16856 15510 14338 16942 15643 16216 18059 17464 17179 18094 16626 19019 19173 16175 18772 18359 16829 19922 18288 16057 16661 18957 17498 16168 15899 17674 16530 16419 1776 4326 2416 5907 3068 1545 2498 1776 3170 6417 3091 2240 2388 6609 5825 2527 2012 2331 2764 3313 2638 6642 2037 2633 alanine 92890 139787 129439 102115 143842 110986 123028 94566 129756 88891 103420 142031 101813 86032 115961 122200 75451 77710 74413 128341 84313 65383 84228 105480 145125 189924 137683 132285 154380 164194 140876 140228 145110 142685 137163 148206 126351 124085 110995 92443 151236 117574 100276 105021 119070 124150 116302 91591 94480 80085 95533 131557 98176 82651 77682 128021 121369 143626 104674 85824 90357 117195 125415 131269 90091 112784 113422 115992 100346 105050 133510 serine 46969 41488 39941 40572 42005 44947 38602 43746 40849 40729 41183 46376 41830 37685 34458 66778 39876 42340 44151 43220 42619 33780 43430 68614 59682 74490 61382 74462 64157 61449 71989 71480 59980 71261 72685 68791 67471 63691 62252 55742 73182 60603 63861 64422 61262 68089 65795 7370 7518 9824 9068 9501 6842 7767 6868 15598 8639 10485 8943 7321 10111 9932 10293 10621 9840 8257 12102 10823 8026 9874 10618 methionine 221166 243137 183020 226265 203385 214841 129052 156367 196712 196340 191883 229710 212192 178902 191627 238753 193271 182179 170790 181449 198458 199817 212624 221947 246453 173453 209361 212371 230389 155673 186745 224498 191074 208201 247196 216827 217364 228055 204927 211565 232452 206192 208368 224996 272531 235955 239846 564038 912378 569742 814017 851936 819799 398001 498887 768857 631759 819524 929617 620388 617259 821910 765628 921843 708532 592841 690403 890225 906495 786972 880350 aspartate 286568 311687 313541 279305 298580 285561 231060 293733 308032 258342 290577 315251 313404 276276 277979 254619 249134 235526 278260 243548 233144 174062 272197 244273 251832 272731 246088 252302 238898 237339 273416 290344 213254 239692 233483 237118 260827 237966 217619 209741 258914 205229 217610 213291 190164 224461 234409 293 239 542 819 516 513 442 263 519 801 312 287 238 1335 166 574 370 504 243 432 412 585 400 283 asparagine 41566 41748 40609 38900 41240 47377 33905 38029 42342 39815 43167 45462 50500 43876 47142 50341 41233 43230 43433 41592 39690 38918 45752 45061 48244 58030 47918 53231 47808 48475 47780 51260 47069 55562 58092 50466 55461 48520 50907 51318 61786 49421 49990 51112 58639 58018 54966 4975 4197 6768 5451 8393 5267 5414 4941 13760 5472 8137 6863 5148 5994 6181 8408 8483 6758 7963 10243 9997 4590 9246 8458 histidine 6041989 5997419 6336931 6379153 7611516 15436732 5463867 7263197 5427451 5894831 6643247 6303505 7157234 5644280 6195776 6610302 5818438 6148612 5360709 4579496 5626474 4549241 6889248 8478147 7700217 7838017 8601215 9443827 9920628 8155123 9828933 9731051 7768684 8658018 7876534 8693751 8681132 9054959 7904213 8784980 10537731 5230852 7558477 8408950 8845757 7738692 8315564 6683620 8797793 11673905 8419259 10891562 6071269 8477174 6800961 11289411 9489149 10732466 6566423 4909353 8525932 8224465 10287671 6957874 8483264 7341171 8117563 9062096 4189713 6534988 11724755 lysine 10575628 8667975 10452743 9006567 11213979 8628991 9551161 9495981 10504413 7721742 10093856 10684942 10017782 8328239 7603356 9181722 9319603 9238150 10946609 9376706 10081445 6946844 10441607 8943353 7978510 9571057 7436058 9732572 8772665 9179112 8703684 9622408 7073687 9705700 10659990 9279195 8413687 7752963 9338233 9240399 8973717 9116908 8716661 9325563 7711986 9398410 9290590 3441529 3777388 8340792 3448218 7673549 2598055 5254791 3686439 8045792 3829565 7451527 5168560 3048564 4198703 3456421 7267243 5391223 5100832 5513693 6762522 8114777 2046744 5508637 8687580 valine 616731 560896 619049 572863 602577 518478 582393 567662 547925 531886 621085 575701 610600 524558 438609 531189 512041 522429 672382 592387 549262 445737 614585 512215 482041 531095 465275 524018 515313 510820 534862 527963 444830 567127 548696 522090 505660 429428 555729 558889 526852 616414 536607 521211 449259 592690 554689 929079 1226707 1093022 835820 1162098 439254 780057 936619 966019 1002170 1352009 1474116 1023015 1154017 857788 1230835 1810034 698670 1043052 1204228 1217974 1141032 1863514 1835445 leucine 2233745 2261550 1455207 2158193 2283912 2225904 1343393 2095571 1910402 1530685 1236744 1879673 2193488 1968794 1699471 1742362 1462497 1633315 2045483 2007370 1873362 1718456 2039733 1113063 1860143 1699026 1698114 1947431 1868721 1675330 1897360 1888648 1663752 1730092 1735518 1780725 1232881 1129031 1829790 1237845 1662532 1819186 1126268 1732929 1165777 2034903 1268617 10299551 11275323 10397176 12530380 13444914 6290915 5812247 11517430 11960344 7008647 11592359 11342867 7532812 11881096 11275639 13510172 12125149 9786524 9994013 10432093 10365390 9340782 15233463 13960483 isoleucine 1463541 1444265 1347653 1438884 1440262 1330162 1351161 1420929 1322860 1371817 1351935 1242994 1514727 1292145 1051224 1107381 1074014 1074629 1436905 1389115 1349590 1040822 1317642 1154014 1278924 1224919 1144805 1309456 1250624 1170494 1318962 1264501 1138918 1234265 1196683 1180294 1262637 1042797 1315271 1237525 1196645 1321177 1215171 1274872 1250401 1470816 1308398 10051645 10450602 9269935 11542305 12231138 8066091 8673352 10847377 11264436 9342444 11493663 11557609 10712255 11086047 9624985 13788732 12264978 9382021 10195192 9853605 11364403 8763141 16437593 15681175 phenylalanine 749387 762558 756011 694543 725744 727425 893317 822861 820585 970009 774853 949588 899881 835500 794650 733760 751052 791868 897351 771032 818179 836062 877348 778961 904323 683789 909551 739151 734121 861516 962862 897898 784118 832840 834958 825084 801874 753584 793294 805022 846642 907523 819045 907960 945069 924109 925848 7993168 9980776 8964901 9945410 9335971 6332803 7426677 8492622 8945102 8092206 9179639 9379102 9348994 7917244 8007968 7898717 9257902 8022345 7121889 7023296 9676068 9089778 9344869 11370147 tyrosine 847300 803527 671058 800209 709092 632564 501704 561833 582992 664796 787142 928819 741184 604128 513262 810217 816534 554002 659271 671345 829398 544612 805209 659385 655658 501963 616283 563789 591715 455975 522372 547847 492851 702785 824246 572657 530380 455919 616317 747030 565357 615965 585076 808514 548197 655560 703633 1950132 2334819 1710965 2138658 2145070 1345820 1202749 1281593 1668699 1542744 2767718 2817618 1793234 1656302 1465918 2136393 3319715 1471564 2036146 1857686 3018971 2150508 2224960 2932347 tryptophan 63939 53985 63653 57905 57632 49558 64656 57179 53317 53206 62052 66673 64186 52652 46488 41091 46604 63852 65675 51379 45776 51321 57385 49652 38930 43773 45858 41295 36607 46897 53655 38393 35817 44302 45878 46813 40477 30353 43124 41149 47550 55500 44356 39668 40628 46656 42811 719164 1153421 742394 1350252 791456 823729 815559 859917 761434 880698 1089699 1249013 878904 915816 731530 621265 800010 1070788 859083 505645 981004 1297604 856684 884519 proline 8640321 9833203 8351273 8904637 8472729 8004976 8400922 8246755 8322156 7625763 8307696 9037178 8675722 7734335 7405895 9782063 8012322 7723311 8824318 8644178 9123220 6820689 8218516 8831405 9641999 9028456 8980201 8481395 8514310 8492775 8376228 8456067 9480598 9272347 10228574 9064917 9366889 8457719 9515718 8571716 9833845 9244977 8490578 9771110 9637973 10173817 10204134 9554861 16383850 15203991 13956765 24215077 13326449 9357191 10796403 19587929 13243838 22172588 21648088 10573087 16486633 15226344 21505451 24786027 11047879 17269034 23899934 23331122 13447328 25450637 26301750 ornithine 265570 333943 277413 326802 323795 228633 340975 274094 218191 255136 229272 194864 189189 184079 201060 178992 167692 202749 206805 219359 172353 162531 194729 148345 185105 122027 157441 152575 142068 127478 142057 142799 179559 149916 140281 113641 179860 162593 134971 114674 111499 93415 125069 109473 134691 99119 108713 102608 332969 315113 224544 239754 146892 174335 192482 299130 379807 236664 120778 71581 321252 258785 163997 141033 164484 156548 230365 233091 125506 177384 276479 citrulline 1418807 1605450 1351397 1441997 1298987 1169227 1124406 1202194 1085132 1260105 1113688 1063044 1110543 1003738 1148825 1123051 1028196 952884 1111845 905977 1045140 1066899 1130073 1109500 1253748 969488 1122471 1058608 959251 959019 1091138 1072689 879889 1020660 854822 1011961 1180885 867943 994562 962711 964320 873183 969758 812630 1096246 807359 845943 247236 507741 460413 475382 356442 156722 373850 287219 364244 523862 391638 292667 225110 520380 454758 391068 379502 363089 374467 510364 530196 382241 347639 584031 taurine 5829813 7400701 6442497 6236877 6294605 6294508 5224592 6312429 5954328 6819914 5287482 6381802 5588375 6354014 5506929 10820299 5861151 5205040 6345098 6177564 6495422 5066887 5811881 10040973 9996259 10363407 9641636 10768445 9563873 9443732 10417809 8973592 10394222 9833110 10635625 9254483 10691585 10452978 9948420 8313732 10244698 9394395 9814715 10266802 10018886 8509331 10148125 1615500 1282031 1023718 2603774 1151749 2014174 1831191 2265569 1942062 1951038 2237926 1731688 1268967 2243466 2213981 1993629 1441690 2415304 3690630 2172994 2138734 1520596 2260714 1532018 5-HIAA 6136 5756 6647 6964 6807 9861 6113 7767 7834 7853 7492 8245 7144 7076 6590 5595 4992 5574 7630 7458 6248 5358 5555 5549 6850 7117 4650 5157 6524 7279 7478 7781 5529 6002 5572 5751 6596 6356 6220 7044 6898 6421 6779 6037 6185 6050 6054 6568 13957 8567 11356 8270 4968 8063 9049 6135 15969 9270 9276 6759 14291 18263 11112 8092 3752 8565 10447 7238 13916 6684 8179 dimethylglycine 1250891 1761892 1591269 1482803 1233687 492675 1043020 1637944 1145199 405119 985790 1216986 1344898 1088660 1087092 1056610 1185948 1169491 907239 1417007 1299866 526409 1102399 1000318 603844 839599 766197 941714 1068887 952287 1481896 899400 1095265 1165474 957010 945165 1427089 940389 1152944 1058854 1135018 1119575 1292755 1271341 1356015 1080303 1424886 1622608 2869620 1227120 2792585 1379678 1033131 1278433 2311750 1404466 1902655 1801125 1504034 1433765 2267621 1990569 1292693 1664074 1436358 1316044 1425221 1569729 4524988 2339071 1386461 homocysteine 109 194 247 252 78 246 148 97 164 228 190 182 295 175 232 225 174 147 154 153 157 150 192 171 194 146 235 203 195 166 198 214 174 264 203 230 199 228 205 194 201 187 185 189 320 283 197 417 980 420 664 823 863 470 404 936 556 676 770 485 461 649 588 810 490 421 494 772 1036 698 885 argininosuccinate 7343 8772 8367 7363 9653 8557 7026 9147 7585 8729 9064 7244 8166 3866 8793 8074 6541 6740 10144 5203 7827 6362 8483 8758 12602 6141 9980 10735 8411 8061 11484 11015 11651 10565 10931 8589 12319 11642 7185 6521 8485 6353 8312 9517 11071 9421 7440 23 66 55 31 ADMA 801159 789346 673361 830808 734774 492651 730789 859897 669552 511099 629650 586781 659725 657133 670853 754157 482679 569567 653639 683476 623120 414764 592118 667618 720473 805174 723492 738546 712378 744021 710266 709199 762197 781422 768981 724345 790572 764295 776155 638850 788596 753532 762140 645519 755232 782274 705755 2295151 2294991 2728438 2894059 2844905 1345486 2607023 2563695 2598757 2613040 2461006 2668012 2254603 2695339 2621832 2981018 2469364 2194028 2249379 2725087 2879160 2641764 2839605 2634818 SDMA 993966 1065702 1008767 1153370 1083094 896335 865506 1172233 1040092 1029791 904831 1022771 1075012 839304 825467 763287 902971 892894 893911 819635 755986 818176 946574 957209 907670 1064754 989289 891762 961336 1212801 993670 969276 845893 893834 921679 1078631 990345 831990 826287 968259 918400 898460 846099 903200 924332 825968 731471 594651 902236 865460 976924 481140 914138 863275 790550 669376 701744 869717 782716 871786 734642 802920 771406 823420 681487 897743 777365 763286 796230 703157 NMMA 450035 549639 383799 455193 377002 230579 366413 411216 338195 298632 309345 324935 382502 388409 352266 303123 260516 247993 350155 331500 301453 251032 287321 380794 444739 321119 430923 290806 330594 303863 353236 348071 380469 335949 347984 355869 422455 386554 357933 254905 328600 336480 302215 349108 428940 379325 380249 426491 943111 569197 859590 601681 293981 494592 486487 500700 746569 492501 457699 415412 725864 778720 585623 450282 470739 512011 549187 556033 664680 568064 529345 anthranilic acid 182 144 283 186 169 327 253 226 262 365 164 202 151 276 195 230 273 266 249 343 205 311 321 164 267 235 186 146 198 137 180 137 288 240 317 130 202 154 210 244 257 223 236 182 186 194 201 461 598 705 989 792 1274 642 582 1022 820 969 991 728 1078 728 718 578 607 617 857 726 974 980 1034 kynurenic acid 7276 4899 15950 8529 12076 16289 16017 22777 6620 6841 8701 7183 7636 8412 13395 2801 11616 11773 42012 9973 5337 6498 9050 4095 16383 3962 11513 4131 3340 6957 7691617 3611 5305 3724 2575 6123 2650 4410 4471 2509 3860 13362 3751 11592 2184 8387 6383 3137250 6449436 4980675 6682792 5174338 1312746 4056625 3944871 5192712 3758685 8954269 7077918 4389090 4607893 3909571 2987886 6344988 4311087 4542630 3078660 5754789 10481472 6078492 5128541 1-methylhistamine 5831143 5598599 5482602 5378785 7509122 10804741 3285653 6653355 4983523 5213024 6545144 5406368 7040594 6318801 7667454 3919827 3764969 5432856 4410713 4601419 2923660 3886505 4568015 5421569 4353039 6458983 5960363 6861324 8930161 6456581 9805242 6305648 3758089 6503087 5056738 7039126 6546595 7902802 4533880 4645831 6374795 6643911 6565602 3851057 4262001 8407249 4543502 1611361 1271097 2830453 3834770 1902289 2505342 2429121 7852608 1608210 2468637 2387098 4122143 1777042 3352177 1296850 3650826 976293 4313936 4271880 5030611 2385734 944009 1043324 1431371 5-adenosylhomocysteine 403793 355025 450310 377685 447554 407409 412034 476930 366008 306541 538122 491196 483139 433185 620224 726641 559445 590390 507066 458987 437276 399143 523889 966235 822810 993328 887459 881900 815055 996991 974010 840025 961374 1160596 1313424 1089579 981958 985806 1066788 816177 1166199 835357 995902 1136366 1383325 1171744 1226836 2655 2285 1282 2953 1928 224 1097 1751 1505 794 1420 8719 5019 1150 828 1001 2353 2393 424 794 2649 3115 1138 2967 carnosine 130252 150592 126293 131081 141040 233187 137631 149124 109042 108474 121608 109724 126977 108646 95517 99601 87308 93887 110808 113901 94802 80379 108777 124025 105788 85845 102949 116983 109186 64312 112371 103548 76954 118086 100563 99164 113710 78293 70509 81903 94919 75243 85560 79311 87390 78335 55190 3706 5105 4362 4332 4309 3722 4220 3573 4419 4537 4534 4206 3004 4738 4115 4208 4957 4037 3820 4706 4415 3292 3971 5352 N-carbamoyl-beta-alanine 27019 30262 53670 37608 57054 32383 56351 80260 32026 18772 48985 34704 49065 52888 57837 20280 21829 36214 36290 42978 19611 27623 31408 41274 22228 66934 81033 69459 43030 107936 72731 35337 44435 51310 35224 72485 44590 52833 41115 21174 56964 123243 39404 19169 27656 63223 46824 239843 187707 313101 284950 378889 124697 435227 530572 183559 89040 553412 362549 501432 245217 201760 157710 189686 214430 246909 253356 195329 204370 516391 284530 thiamine 295008 338756 280887 360201 305634 230233 212602 306438 264129 325732 284958 265444 283676 328244 263419 252050 238327 249661 241793 274354 273675 276012 331355 216591 301688 216289 258042 207279 226809 211306 233303 218629 265297 245764 237883 228364 296892 273080 231885 250729 229781 218275 237535 247395 274488 267817 258910 211747 369308 173539 235840 170253 103622 155640 170172 148647 176631 253736 242459 225254 184002 149466 109140 277747 180888 118633 117232 240773 361532 164388 224028 niacinamide 248060526 258762883 256075285 256658201 254365642 251540963 239727840 248150205 147130422 247568361 148948241 244158749 238310919 242813432 239699277 144292812 234477836 238804040 246107416 239484956 240141869 149634944 242233318 233530789 243916098 244446466 148939111 244183392 145989898 239873001 145847398 148295926 144480588 241539953 145445908 230958581 244901305 240137191 234358596 238325769 144993019 143020678 237339821 234845508 239992870 231307468 233771689 4986866 9383402 4070388 9943497 4353267 10390472 4813709 8886072 4619049 11556876 5698134 5028342 3645089 14028084 11645314 11781598 2065753 7054868 6720007 9711877 3985937 4983573 2565452 3774512 betaine 56900375 64093795 52389128 66085708 53389238 58206473 44285238 56094852 56704774 58331763 46313297 56462170 58499593 62398420 54380163 66299420 54345381 52328672 52746260 56226120 51461823 62889430 53715894 56633197 60472624 54092350 62744186 55305410 63069023 52776755 62600379 61025356 54398971 57834183 58828092 57738545 68872917 56969991 55818806 56838838 58726831 56533312 61463663 53150154 68904564 56611569 55522645 97493088 104841474 108671479 119078562 104251088 101804215 93404646 95157840 101982749 115313620 97512896 91710448 101844551 119179994 115151511 106114524 96933965 97596158 99011810 101147038 99702008 126013366 100437898 99747519 choline 6199663 6832886 6718056 6629999 6505237 4229989 5977041 6251626 5912651 4421511 6470105 5833236 5985716 5513259 6174932 5329875 5957979 6259209 6312682 6198755 5948534 4066410 5915731 5593575 5584592 5640561 4887082 5205710 5028517 5654299 5750204 5409059 5677265 5544531 5430300 5513721 5641743 5426453 5324640 5038473 5138400 5495947 5208174 5836320 5400371 5152203 5520512 2244815 1655034 2494169 2733660 2710044 1929147 2145883 2592726 2520072 1880503 2454957 2457901 3686047 2221994 2375975 1468020 1983773 2769416 1767078 1686733 2021225 2202303 1884057 2063490 phosphocholine 120444 102633 116279 121536 139705 155961 123637 114563 121854 146730 128374 108000 128377 128587 104237 95656 99596 110241 119250 114384 109101 108642 136007 72463 74136 71121 64074 89130 91829 75185 77791 79921 59841 79368 64336 70937 74925 72362 63722 99470 65929 77001 89015 67552 61700 76559 67980 3886 3234 3648 3920 2256 4829 3321 4170 2528 4882 2795 3329 2680 7626 2657 11744 3289 4791 6021 6851 3160 2214 2696 3289 phosphoethanolamine 620115 635745 737384 729845 756640 681776 637733 739209 678354 677635 714109 691703 709059 642390 618073 800794 600115 667490 711384 679510 634470 567855 691071 812351 822504 773057 800444 896889 805985 836087 873021 857237 753792 860283 897272 790752 877930 844510 799398 720376 776737 771512 823073 796831 774396 771955 789495 4120 4003 4185 4445 3341 2768 3225 3673 2411 5280 2995 2687 1668 5380 1802 6482 1089 3427 2557 4085 1271 2360 1528 1909 alpha-glycerophosphocholine 139200547 141598892 139190596 146321432 150597546 176651582 159224430 142469554 144253387 150567033 162965138 134302269 139321262 138328670 154721522 152052036 154347702 144240641 145116046 142952767 135933662 142207568 170004921 139345985 131176756 138960009 124368644 149018244 136926970 131186399 126545958 129448592 129924051 126699145 135891951 127553825 143332406 141726579 136194604 156532960 122992461 126680894 136717784 124590504 118250997 131227314 138948167 18750678 16263661 18466804 19473196 11439763 23678233 17123703 19240875 12089585 25453893 14326677 16919175 13045994 39223303 12761622 54020007 17062443 24937715 30595051 35902764 15296174 10174057 12182105 16307092 spermidine 42804978 43830430 48895434 52118539 51571601 33831310 51057984 51608235 45665613 52106163 49506815 42208935 28485953 41275452 33514252 20305570 45760532 36085930 45427109 42182208 41366009 59509145 42910944 26191899 31074191 32277991 29292034 24785562 17448507 22809435 27830252 30237647 30740968 24256369 34239569 20982418 21012967 20151495 20594463 21426477 20492790 26231717 18624492 28869302 39206835 29223018 24605244 546501 336665 283397 375705 236179 244567 181091 169326 182143 194633 153324 118865 143693 241716 176225 289135 163729 171173 139237 168650 142757 101355 72766 61170 creatine 96680203 96622037 94405649 93570260 91185712 96075418 86282513 88357556 86947612 97620615 87539212 89397766 90363716 91605594 89102517 88189650 84939867 85575930 86366546 87772139 87681611 95060006 90337883 88692122 93259456 89900391 88087539 91623940 90657314 85064208 85852731 83611055 85317721 84112270 85122070 87054947 88560004 90024949 85339619 89012869 87739125 84476344 85661193 84501834 85452771 84893966 87235194 27700009 32735847 25748049 49412573 31565386 38681146 34757892 43971328 31599106 48207933 33266640 39829753 28358755 53806295 32323218 49117342 33092453 38794124 46058776 49568086 36643928 34175503 39155440 33370833 creatinine 389572 472259 458428 521611 506225 307307 322552 312776 268900 280220 300997 174214 216362 300909 334325 233874 303204 297628 407520 383381 347301 314584 330443 272435 338221 377832 436671 465442 392826 345425 318234 419156 393386 463699 340952 329419 473423 351274 417381 333235 461543 310481 351697 438640 550866 446708 464861 528287 1726864 877792 2167944 968733 728372 919697 1418831 794112 1433734 1675506 1273368 1059185 1683554 1927203 914027 762662 1219223 1110697 714770 719240 2312044 1190395 557912 triiodothyronine 453 478 493 427 387 507 388 499 436 323 437 617 391 384 337 350 341 413 425 338 262 301 318 376 360 342 427 414 381 291 408 371 356 351 319 308 387 352 304 342 352 336 349 292 369 316 288 265 293 278 303 213 291 291 295 179 73 359 379 320 245 236 164 448 269 315 110 398 625 383 692 thyroxine 117 185 51 186 165 114 146 112 200 85 128 130 179 133 191 111 100 81 134 152 137 121 61 59 110 66 109 82 58 34 126 96 107 84 104 118 155 122 79 82 106 56 71 137 165 49 37 6888 9755 563 7727 6221 3305 3347 3206 3762 276 6293 6933 8169 547 800 200 9700 3450 4367 213 7966 13367 5392 7196 trimethylamine-N-oxide 728194 1053049 705400 1073570 688428 656521 794992 687916 671036 970932 802533 688278 773603 866817 965289 656205 705293 711251 688255 755825 745598 1016731 748926 682393 870882 665702 970804 657911 643355 775888 659144 642219 903186 797017 677511 817001 1109117 1074029 696703 673609 678469 681104 765143 763628 974794 667989 779838 620920 5461769 535937 5889412 543717 570686 1143216 555370 541842 5926272 2399765 619245 1555262 5202314 5197261 566184 492111 534433 541300 1504032 1554198 7903575 540912 1565947 adenosine 293373328 303212904 287185664 292091703 292754457 279343145 280145153 265440754 282185860 288141614 276359679 281869147 278111569 287329978 281159454 304238260 274297669 269250625 282442925 281099172 282078368 276894569 276481731 296486961 301074213 303111190 300912957 304901685 294744297 299089139 296351515 301119415 298813794 298683762 301948767 293331662 304477890 298483155 298453273 291451719 301537549 288958540 299398267 295589868 299748910 290352884 292099243 95491 107208 69777 193893 97258 1880758 118703 323014 594598 188266 156763 338209 159284 246570 59981 208179 109190 915368 153713 173644 160911 74332 111329 109902 cytosine 10435972 10980196 12853592 11451985 11619532 5272781 10420331 12363064 10888856 5826274 9996574 10317322 9460341 10463756 11453654 14121647 9932801 9905209 10732447 13524021 9938684 5508892 8347169 14465418 12725594 15682256 13699267 13001826 13737603 14546129 14283182 14491340 14994294 14219942 14287625 13931095 15059895 14233629 14188655 11993153 15244970 12660572 13909163 14292791 14188855 13972724 14325285 7480637 5404427 6876471 7431548 7390264 4281021 5333352 7070766 5923258 4450691 6669646 5890991 7879547 7235842 6353927 4680759 6494732 6515596 4635148 4155709 7454596 5465632 6865030 6920228 thymidine 932 1055 804 936 957 730 1042 1016 1146 1174 1127 1050 1170 1165 1095 1161 1075 1035 973 1115 1097 1064 1169 1180 1178 1165 1185 1154 1022 1155 1124 1097 1155 1134 1090 1143 1184 1172 1111 1083 1203 740 1110 1166 1089 779 714 351 130 108 187 142 65 121 213 62 212 143 154 283 80 46 75 231 136 968 68 202 455 264 254 xanthosine 196127 191602 195056 195782 181467 1064484 188543 240027 167007 190377 176895 199235 234342 168171 155238 305552 134212 162441 189077 177084 184644 153103 194552 316206 376860 311679 355404 289450 478720 339188 365712 274826 281791 339084 368623 379044 271922 289561 266122 224478 284232 332522 256052 334116 362994 300682 331068 18664 2775 3826 5407 5475 41242 3570 2647 2283 2913 3763 5206 39716 2343 1844 1391 3769 7517 3137 1352 7035 3842 2781 4515 2-deoxycytidine 121217 104979 137076 123897 125183 59292 162419 131214 109734 70712 97181 113916 104231 111772 126178 198445 95226 104526 127871 150019 114631 70583 112328 214613 208226 239586 226913 200539 220263 250503 255117 203656 211090 210969 245493 222748 205337 198757 205590 150259 232269 219336 171041 228543 226268 209458 219481 1509682 1663077 1731235 1910231 1514722 1001389 1478861 1767389 1235884 1158019 2043167 1881829 1561662 1533744 1304755 1547032 1859262 1420237 1502791 1319723 2122238 1875941 2024279 1757387 cotinine 16417 10910 18131 9469 11722 13514 20078 44523 25088 12905 18797 10869 10799 29530 16727 10501 24596 16676 22841 13930 21925 22447 12906 9734 13534 6833 9611 7730 27980 9376 7929 5413 15289 13966 9074 10350 17927 14093 7470 15367 8460 8957 17725 8975 9597 9545 16773 58117 75507 45850 58185 51520 78626 52890 68220 61240 52816 57921 60349 51987 66247 69188 69540 88258 59663 60785 62220 95238 79689 59760 71225 mevalonic acid 1073120 1009240 1422926 1929742 1692388 1358574 1506152 1273184 1239336 1750913 1462733 1651576 1490329 1648468 1349165 1300483 1318006 1801901 1193507 1649486 1673542 1800128 1711588 1431771 1411754 1813939 1626933 1534561 1335446 1599288 1448831 1243007 1387625 1384242 1403390 1502458 1496873 1350013 1201414 1372412 949087 1339054 2029191 1209218 1311525 1253477 1199304 1452716 1063821 1549064 1878595 1729157 2300706 1709312 1949020 1373760 1220549 1761767 1670984 1638382 1487743 1527415 1654133 992857 970539 1850702 1202778 1188582 1582882 1533743 889546 pipecolic acid 20521422 19748384 20681213 19478519 20833885 23844380 19184275 20977038 20466634 20757716 21539683 20703624 21170706 21261328 21480503 20517866 20590256 21207276 20617719 21774943 21312288 21460260 21948406 21662699 21408199 22144238 22114975 22517048 23233725 22590808 23179975 22794522 21662702 23098504 22904985 22241016 22448402 22348007 22517524 22017899 23515414 21230066 23486992 22663221 24330551 23142519 22877138 1849052 1288257 1951090 1826376 1874911 1126426 2018915 1858229 2209604 1675112 2006994 2088437 1966217 2027904 2595894 1491283 1920565 1939741 1844606 2294508 2197928 1735571 1976442 1775752 butyrobetaine 331415 365916 363679 399973 371438 332752 291225 373567 347926 380779 362554 398848 340443 380008 320922 681527 302247 286330 368049 328144 319712 293756 324409 580449 596624 639944 607801 648171 582233 579838 647829 638876 558044 668154 671074 581325 675769 654170 582200 484722 658139 596852 613101 559233 610394 608710 587378 130799 273233 133358 290642 148896 77066 132360 98890 112157 276172 136015 133467 172253 241401 255441 142076 111880 141874 124588 145817 122012 265911 132139 154217 putrescine 99248 115402 96344 107298 80268 85371 72971 87260 89515 109181 82830 89779 90203 101849 105392 87059 106294 98984 87227 93715 97505 99501 87150 84568 99906 83677 91549 72427 76602 75171 76664 84304 102219 68688 75974 84341 90959 89037 90613 91776 84839 88779 81671 93740 90230 78687 86307 36938 35048 42810 53402 34814 25838 33689 31306 37239 37177 33389 42169 42286 41254 25983 45177 39318 47411 34164 28947 57967 47094 34834 37529 methionine sulfoxide 13783 16424 12965 20391 16314 10283 22913 14184 12771 10820 12941 12766 13737 10786 13572 10234 12471 23852 15010 15067 15143 11414 12190 9581 9713 7412 9178 7916 8119 8034 7297 8213 10433 8668 10551 8347 8451 9209 8744 9050 8260 7929 8791 9751 9688 9360 9749 53195 154250 63369 88423 76317 49909 42466 54896 68421 101907 84963 79395 52592 69504 124773 97305 94494 68531 59278 77776 95464 77976 73915 89168 sarcosine 2731429 2649829 2568009 2643166 2710088 3027110 2425084 2349606 2544940 2775970 2250704 2408433 2178465 2291052 2296645 2409707 2248297 2325318 2305507 2321971 2155321 2556465 2378806 2151326 2040271 2374534 2227689 2310012 2252822 2332054 2124129 2106886 2157200 2111615 2217843 2116797 1973891 2207060 2185605 2259080 2225031 2088341 2181784 2078934 2104873 2110354 2103297 505731 639604 444754 991242 586300 740344 664530 920392 549549 897472 650980 746747 485276 1106397 572993 1033198 617077 788141 829328 901485 666186 656935 696394 601421 beta-alanine 140269 152350 148146 141951 166294 115452 135282 143116 133894 108452 145492 127288 157222 125713 131825 106364 131983 136166 135639 152254 129431 98181 144112 141250 145160 121184 140507 124777 125071 136278 149964 145285 133695 132557 122368 145647 136198 127783 136275 118009 99163 146467 130901 147703 121139 144472 147383 28942 27087 34226 41138 35491 33439 32952 41160 33377 31475 34362 34156 34443 29310 35078 25347 26622 31330 34042 26828 27819 32910 30766 31679 carnitine 52840481 62524164 57367321 64965748 59070736 51162867 49664747 57339517 53100655 55660875 55508310 51429291 55942129 57507657 63711569 49525334 51052171 52422295 56978198 53840226 54466543 55188806 54061545 51569781 56365267 45870417 60668194 50041328 52068018 50110456 51350875 50771993 53519168 53224688 47306963 49115851 58823359 57852578 47198996 47364508 43970100 49541286 51465175 53036919 54178398 50369098 53280108 26233247 42726595 35983398 47196354 37758470 18983379 29431817 24610911 24877979 47978167 33681943 32695914 29791786 52778644 46025195 32115052 34209749 24812576 36208114 36893403 32279031 59508992 30385975 36919132 C2 carnitine 75695514 71048775 55068792 73358339 64942328 80708593 69883224 49757556 58148311 88663490 58846437 62183372 61718014 82509036 77018486 74719259 51886484 52497180 62259598 44101561 58993887 84258397 68359473 72886310 85985557 83221317 79339197 79914593 76159538 72091262 69749682 73685662 78646462 75231463 70479212 76263266 84009439 81031589 70048153 73058421 76352548 69241736 73106503 65574988 86399675 65225900 61004427 86611387 97991088 87866104 106094177 90104487 71299536 98910920 83932415 76117864 103548388 86823917 83933419 91795739 108785498 99830572 89363252 81045146 86891047 96305166 93502049 84399177 112033517 91283692 88799083 C3 carnitine 434644 525940 287820 574562 403095 984796 318817 258682 399166 1245319 526354 426945 545587 668138 700831 529528 426248 405535 474872 290650 388081 1249510 496247 386139 495323 421841 589699 511302 486738 482795 304833 334170 484421 464902 410277 530744 418474 557264 301474 519610 475408 474595 360992 467490 472885 451941 298581 3916615 10098510 4746193 10369036 2941381 1352680 3327199 2783401 2927287 6680098 6633593 5873444 3899982 7732929 5662332 3034147 4571715 2937420 5500456 2834419 4900830 17185489 4909814 5592307 C3-DC carnitine 4411987 3854072 3804852 4293183 4502274 6302175 4496770 3275244 2610964 5337621 3484940 2809181 3898328 3896019 3987435 2849658 2663676 3938269 4259951 3128853 2849325 4081531 3566236 2806988 3239381 2442436 2743704 3577053 3617273 3096194 2666506 2462845 3347309 2993477 2495541 3278972 2958256 3331196 2289279 3177747 2950614 2367067 2444519 2408874 3086862 2097527 2043498 3108357 3795775 2574265 6722065 2803322 4166286 6278262 4999818 1475979 3696779 3189926 2726725 4350233 4658864 2665547 3578398 1543764 5604472 4149237 3354156 3525388 4128719 2085079 2432230 C3-DC-CH3 carnitine 1910713 2317079 2207503 2337341 2132050 2166171 1708456 1991329 1948943 1876785 2005130 1804183 2000621 2016289 1992959 1838837 1771994 1630174 2096381 1892699 1887677 1721107 1922229 1577355 1750681 1520503 1740048 1710407 1810964 1593756 1823713 1742350 1332445 1752595 1589666 1545954 1840888 1719365 1406231 1618041 1385921 1685363 1643130 1688548 1580257 1730918 1685875 568063 589096 728973 908007 633044 477567 845085 573903 518114 687290 778467 712904 675503 955730 640714 734202 576850 515994 732391 612862 580587 960995 627106 669705 C4 carnitine 1821225 1937909 2279882 3132993 1799224 3790766 2640793 2395214 1989828 5070231 2254988 1995756 2431122 3516642 2235048 2489460 1814123 1718350 2483115 1592521 1985271 4932867 2343492 1320343 2278047 1660833 2211581 1861828 1241401 1735520 1926170 1521783 1296089 2089325 1746131 2005390 1723334 1553477 1238816 2042885 1163818 2412106 1526655 1903577 2180204 1676871 1459015 8187367 20326564 6002662 18531102 3414228 1395399 5384627 5016194 3871799 4752669 10241711 9589774 7640740 10207647 3957162 3440399 11051407 4123626 5221915 2707292 6130732 36300766 4659184 12130761 C4-OH carnitine 4411987 3854072 3804852 4293183 4502274 6302175 4496770 3275244 2610964 5337621 3484940 2809181 3898328 3896019 3987435 2849658 2663676 3938269 4259951 3128853 2849325 4081531 3566236 2806988 3239381 2442436 2743704 3577053 3617273 3096194 2666506 2462845 3347309 2993477 2495541 3278972 2958256 3331196 2289279 3177747 2950614 2367067 2444519 2408874 3086862 2097527 2043498 3108357 3795775 2574265 6722065 2803322 4166286 6278262 4999818 1475979 3696779 3189926 2726725 4350233 4658864 2665547 3578398 1543764 5604472 4149237 3354156 3525388 4128719 2085079 2432230 C5 carnitine 580560 881352 827361 931160 606014 533516 655964 833285 602121 855905 773067 674713 690349 869940 687943 887550 680971 504986 774778 634938 792922 1052820 752791 657546 967666 747198 971506 759150 471896 687727 944766 774018 591954 915693 773584 741490 822173 687527 646652 750644 522209 895431 727725 862750 1117528 837514 786932 195668 376363 212605 658586 217055 102200 222845 261515 182698 254816 329729 248202 223073 329417 198185 203837 208687 204052 217323 152452 298024 641292 291127 308550 C5:1 carnitine 34654 50036 47818 46634 41773 30463 33671 41909 32272 41692 43819 41907 44042 42372 35503 48944 34946 31716 46511 34004 43853 38797 38653 44833 54669 47660 45910 45911 37528 41289 49189 42207 41451 56585 45358 45600 46524 43313 37935 39829 38271 58705 42455 48252 46776 52547 44417 11798 19477 15040 32648 16426 11141 18119 15383 12272 20354 28130 20607 13688 23551 13588 18664 14189 15828 22271 15024 20906 22508 24247 17037 C5-DC carnitine 151042 34790 149954 107004 162334 298218 142192 102017 106088 94302 129631 115919 117703 31262 57002 133849 120193 86661 99797 115871 137393 109753 135193 128367 43724 179277 92157 117939 160012 186231 135736 100786 49845 129402 92593 184287 69011 92212 125386 167976 150469 146597 101277 108879 60199 122027 110512 59672 37665 38606 30912 39897 27637 45851 54964 31810 34333 98015 41501 39989 36930 49623 42684 40778 30557 62249 31913 44880 66931 65253 48618 C6 carnitine 98336 91504 170615 191708 122530 232450 159440 160465 116426 223551 144838 83872 130519 221107 145993 59765 82197 119902 167905 140360 74329 251561 109929 59880 61953 58740 85711 88062 57735 61860 68741 60167 64008 68300 45981 66597 72426 80047 43811 108464 46146 101164 71908 53791 61474 45655 36981 458345 973152 495647 1126922 293317 106646 749601 443731 337943 340394 437087 453587 553205 831558 213540 408511 388154 454678 732912 273895 315734 1402353 283302 462720 C7 carnitine 6528 4411 10484 9145 10304 8643 11138 10619 7048 7338 8540 5552 9310 8746 7537 4294 3990 6795 10174 8140 5498 9094 5860 4612 4157 6246 7043 8082 4974 7782 7458 5944 4196 7654 4899 6321 6740 6093 4843 6257 4867 9232 6434 5201 6724 6478 4023 2587 6133 2910 5852 1612 287 3089 2100 1288 2296 2928 3254 3909 4408 1634 1674 2825 2078 2972 1511 1813 12217 1646 3188 C8 carnitine 2496 2612 2763 4226 2382 5343 4586 4660 3066 7585 3205 2286 3000 5525 3941 1917 2054 2438 3384 3500 1911 8434 2167 2159 1986 2523 3041 2298 1922 2511 2722 2443 2372 2907 1955 2650 2549 3821 2093 2237 2049 3834 2470 1928 2779 2018 1881 4664 3982 4674 8734 2663 1256 5487 4439 3271 2843 3270 4304 4204 5333 1249 3217 2346 4130 4116 1652 3466 7006 1573 2779 C9 carnitine 1814 2148 2210 3794 1770 1396 3092 2757 1892 2952 1826 1473 2812 2580 2926 1490 1385 1714 2016 2169 1948 2437 1584 1497 1513 1638 2971 2196 1532 2037 2188 1325 2104 1903 1617 1805 2376 2405 1438 1054 1611 2429 1445 1471 1993 1618 1215 3102 4974 3398 10038 3057 1513 4742 3341 2550 3466 3691 3660 3727 4612 2883 2224 2149 3341 3468 1869 3071 11313 2029 2984 C10 carnitine 6091 11661 9321 11573 7832 9555 11229 15186 10590 13958 9503 8018 11388 14623 12473 5308 6928 6770 12126 8285 6420 8952 5235 4152 6899 6861 7369 6997 6148 8529 9037 7798 5899 6077 3485 5395 6420 11733 4078 4087 4653 8970 5117 3922 5167 3882 4120 120843 72471 128729 246427 70673 39345 180568 142270 98686 61525 104231 120285 134083 120279 42846 74114 70633 140057 135333 55883 100830 153084 51719 91252 C10:2 carnitine 1434 180 2126 470 2156 2520 2773 2683 2079 270 1892 1518 1748 466 312 817 1059 1498 2268 1779 1024 20 1419 876 10 1410 369 1643 1307 1819 1778 1350 11 1104 864 1037 221 42 676 1226 964 1787 1215 971 141 1163 907 6143 5444 9147 16957 6027 3190 11023 7196 5705 5913 7893 8886 6924 8555 4194 6525 5380 6671 9275 4761 6998 11489 5706 7470 C12 carnitine 134026 157537 132784 208871 143453 207932 123081 151677 180168 251160 155155 148412 157922 245107 216432 134130 186455 131246 178937 120739 155073 187450 119529 81228 170594 109485 113340 128066 139860 138311 140593 155613 82545 93853 61708 82862 113538 134155 81462 100068 62162 123952 106519 78961 74439 55406 60504 149615 88332 147456 332024 118248 54694 248705 190593 116717 116884 156507 134045 161722 189609 79792 140003 88826 158465 200292 116391 128498 231610 104333 129477 C12:1 carnitine 11031 4942 9207 9192 15549 23592 19475 18772 16992 10579 8545 13424 15027 11952 9314 4567 6998 13970 16847 9265 8865 6519 7346 4318 3918 5433 4248 8463 8433 9805 10503 8857 2804 3399 3887 4921 3361 4379 3639 5655 4911 7593 4458 3156 2624 4067 3123 72819 31060 50770 165900 52807 16142 113690 58486 58040 59937 62300 75725 78311 71377 36072 54691 24478 87578 89553 47232 45493 113959 49975 58453 C14 carnitine 975081 907301 1119196 1351955 924944 1108368 946152 1017803 1013125 1186598 925006 846329 844389 1040891 987728 929219 1175053 805266 1019890 719984 872395 948844 712663 813927 995696 778680 1135797 1040175 886974 914198 1024112 954042 721815 836007 680409 761934 999005 937941 778555 797967 712760 1025087 904331 773291 803623 829146 855390 385673 261243 403192 840748 417707 218317 727808 530274 297593 402003 405724 378208 518728 692294 435641 455977 280333 505059 574450 484954 380588 695179 383252 328348 C14:1 carnitine 56996 57644 54283 75353 48027 77105 51512 55148 66683 87743 54741 50282 53807 88413 85029 41484 69726 49077 69614 38363 54798 63280 40269 27576 52623 34711 41265 42249 47499 48088 48312 44132 27123 30211 18901 24533 34489 40414 24667 32463 22626 45285 31756 26881 23870 21508 21465 272212 140757 293304 522590 254841 124947 446686 393742 206582 234395 276848 291965 314966 355403 165243 253041 166366 332595 402646 241306 233829 458850 224167 209703 C14:2 carnitine 7069 6460 12713 11624 9511 13891 11890 14220 12422 10124 12128 8513 11083 12478 11948 4550 7027 8450 13539 5810 7088 8122 6318 3880 5095 10523 6861 8198 7696 10074 12895 7376 3686 8373 3643 5049 4924 6852 3946 4238 3548 9393 4250 3998 5211 4597 3098 121993 56947 162457 280358 131320 53277 234713 202411 115491 86673 138519 131203 167438 138396 93123 121311 74153 150415 176356 101756 102357 232249 102695 98150 C16 carnitine 172739 189322 216294 210519 152466 192207 212798 268959 199316 206365 194702 217816 172866 186300 176676 178104 228586 194515 227924 155421 181189 219882 171912 199868 198057 176269 217391 188727 145587 205920 244437 194488 168907 177745 157306 174982 205497 144509 154571 167696 159305 198335 145386 175090 195217 147939 165915 219875 80391 193663 480443 248228 291626 381375 384588 196940 155290 191144 175263 278245 260833 227284 229020 107030 321341 283175 221465 166711 216342 229606 133181 C16-OH carnitine 68541 61157 85257 107524 51087 43485 59069 76878 40181 60074 62528 44234 57904 59275 56635 38127 45345 65730 48515 31391 40432 59942 59792 40527 50474 49084 63291 45304 36280 47845 51946 38613 45877 39072 33363 37059 48537 49911 34700 33720 35947 46989 28310 36712 58256 38613 47296 13295 8870 18474 27841 15961 12440 26606 18331 10514 14210 16296 13290 18417 21807 13837 15568 10412 18229 19093 17898 13929 19311 14055 11040 C18 carnitine 99644 79475 126625 114832 57957 57882 103257 126758 56614 75627 95784 96155 99682 51810 51446 48932 105742 92568 69406 42610 78906 103358 75856 61945 70745 61255 80906 40523 35619 63185 79671 42971 52716 63555 59150 61874 41079 31812 38800 48426 52505 49437 29784 61850 62885 47218 55990 27145 12823 30647 33340 37741 30875 41976 32934 22561 17705 25629 31388 28344 24360 23975 22626 14357 42045 36189 21442 20884 20662 28344 18572 C18:1 carnitine 266364 287225 304149 336276 245447 269358 319164 431766 297616 377309 308318 302470 308266 319161 278599 192856 366192 276924 331322 212704 269547 342489 250512 228529 269640 207338 266929 214454 188829 252818 314506 210304 191248 200958 196278 229232 241212 174885 190134 208732 208504 231266 163913 207879 221926 191846 219134 109119 50073 124976 228413 161256 123214 226421 225333 109331 97719 111982 116964 153136 150382 102630 97279 52229 173764 167606 105247 81146 135606 108844 76767 C18:1-OH carnitine 74748 76120 84954 100717 54214 40180 51313 73685 31267 56114 58198 46295 60594 45790 49749 42685 48979 71225 43418 24517 49436 52695 64162 43461 55169 43344 58484 39635 28775 48098 48619 30041 45466 36440 36683 41017 44059 34390 27704 31282 34783 44814 20560 42807 56677 42173 47830 15954 9522 23590 32297 19671 14546 32218 22982 13664 16150 18018 16575 25613 23455 15315 18594 10327 22107 22412 19907 16779 24938 17796 13444 C18:2 carnitine 5305 3716 7321 9900 4154 3941 7946 9425 4724 4823 5882 4822 5148 5731 3922 4325 4273 5421 5854 3862 3414 5994 3858 5841 4153 8181 7911 7673 3309 8366 10162 5194 6252 5501 5714 5063 7529 4766 6860 4981 6950 7609 5544 4171 5905 6340 4975 18493 6411 14924 26594 11045 17447 24578 27195 14078 11096 13097 15282 14867 16986 13911 10351 5940 20699 21063 6267 9347 20156 11249 6309 C20 carnitine 24915 25130 22387 25181 16728 20717 23758 27058 16500 29253 21942 30442 30266 20521 23276 21145 33756 22427 23491 14801 27291 24340 23482 20757 28584 21210 20917 16288 14011 20502 23519 15460 16172 19104 21927 22875 16403 12585 13174 17684 16813 17631 12292 23284 22723 15338 20117 11995 7302 18158 13464 18360 11996 19964 21008 14040 8218 22485 24624 14201 14208 11144 11469 11953 16849 21119 16244 16420 12956 24110 14099 C22:6 carnitine 964 1409 1197 1682 1572 1163 1158 1605 1102 1376 1416 828 931 1556 1748 1072 1080 1026 1536 1472 1409 1667 1213 1095 1631 839 1671 1240 1324 1020 1348 1337 1261 1075 800 1041 1775 1383 1145 1020 663 1162 1133 1003 1624 1384 1293 292 311 495 1931 398 157 457 390 291 534 245 403 291 768 562 125 194 394 429 231 321 1391 321 185 epinephrine 4752 6077 4787 5907 5526 4700 3517 4713 3730 4072 2464 4327 4206 4600 4550 4289 4958 4790 4464 4397 5524 4754 4702 4814 3648 4397 6305 5084 4246 3235 3966 4354 4436 4811 4929 4144 3654 4354 4584 3836 5020 4317 4838 4530 4226 4205 3769 2121 1429 1584 1109 2010 2193 2609 1294 1745 2566 1913 2300 1332 1811 1822 3040 2559 2792 1399 2554 2432 1650 2349 2830 spermine 646 907 823 915 1006 812 823 808 781 736 715 890 832 944 745 604 670 498 892 568 907 625 883 503 494 514 595 648 464 575 854 500 501 683 713 650 614 545 449 640 478 648 567 620 449 455 624 83 272 196 296 221 138 234 213 113 118 360 191 167 293 135 142 238 127 172 94 289 440 260 208 tyramine 19017 14409 17136 17145 19049 80118 20593 31045 15817 19199 17971 15859 16502 6523 36694 24567 29588 29123 15570 16714 26235 29415 16555 18877 20819 21713 22310 27234 30800 23867 19672 17977 18655 22397 24468 19329 26317 32813 25909 19612 20626 21097 18508 15690 23139 22450 20243 43663 31706 26316 31340 27356 32460 25776 36966 25568 30435 28328 28976 24993 33928 24307 24986 21995 45450 28593 14833 25744 28808 25989 27500 methylthioadenosine 4952611 5042868 4575346 4592160 4816763 3661132 3855548 4767951 4671876 4730486 5738688 5367384 5907052 4815391 5243966 4020710 5296351 5612554 6096447 5878000 6297578 4906369 6483911 5319067 5539852 4871022 5964709 5373814 5668889 4754102 4826946 6082670 5428551 5486550 5697851 6048668 6244007 6102416 5749780 6327993 6374211 6028682 6387463 6766253 7343416 7375652 7331368 1774 2920 2027 4140 1859 2111 2316 3336 2356 3871 3829 5861 3668 4836 2370 5973 2702 5341 4627 5164 5308 3094 3273 3342 5-hydroxytryptophol 6758 5367 6769 6457 5988 6412 6654 5987 7629 6473 6458 6967 7103 7023 6415 6149 5949 6410 6542 6901 7103 7149 6737 6381 6316 6495 6418 6380 6514 6875 6399 6156 6395 6347 7258 6911 6896 6665 7166 6701 6823 5743 7115 5986 6790 6552 6067 9734 10206 11599 11692 10045 5969 10226 11585 8685 11278 10899 9265 10123 12896 12866 13148 10299 5429 11317 14127 9993 11050 9666 11027 hydroxyproline 204465 400968 302986 416454 401656 481082 268098 283196 319381 390441 240357 328711 340359 421981 587310 279827 211452 317944 313041 240991 187518 408538 224155 208579 415026 438299 532458 510638 394309 409687 349021 387002 489003 339993 376819 333012 582832 582320 239306 244904 452067 274314 298994 250582 594673 336988 249919 173872 319197 184507 260163 354205 76980 199913 180436 253076 259255 196738 232887 185260 232669 303520 213334 216565 181672 216821 304780 195181 281471 278514 214313 guanidinoacetic acid 140428 175605 180910 186061 170719 447620 161782 175355 149908 185670 146035 125235 159947 186154 245796 97892 116564 149390 153518 139617 81289 148178 120487 106835 122904 134933 155157 155650 191030 139587 152132 125306 139839 125151 105872 117248 158558 140270 87957 95477 142351 100943 100282 66478 124911 89189 75711 7095 7097 7577 8581 7931 6419 6753 5372 7223 7203 6373 7183 6132 8188 7035 6871 6390 7171 6722 6937 6498 7521 8011 7869 3-indoleacetic acid 1133 1000 1772 1707 1847 922 2497 1042 2067 901 1071 1010 2149 2060 1150 682 972 691 1106 2174 980 1973 1554 1716 669 1066 1332 919 1519 1268 1071 1520 1177 856 763 1814 1071 1256 1014 1040 1454 1023 1039 1042 1272 1505 1555 1697 5656 35559 8923 2398 1056 5689 8337 18924 78302 14909 3792 5145 90452 145943 213533 9445 7784 44263 216872 4365 2918 799 17063 N-acetylserotonin 4310 5338 4109 3731 3030 2408 2264 4222 2343 3007 3118 4145 4698 2196 2518 6534 2981 2801 3010 2203 4035 1420 2474 7090 8463 6952 5255 3844 4128 5775 7063 3904 5523 5552 6588 6814 4436 3257 3641 3608 5772 4289 3363 6079 5839 4209 4814 1489 387 408 325 895 608 630 250 355 240 272 1568 1463 267 319 325 377 185 342 444 708 1021 2169 270 tryptamine 1052 1274 1625 1468 1754 1100 1211 1612 1361 1609 1511 1831 1553 1169 1694 1040 862 1543 842 802 1004 1799 1459 1477 N-methyltryptamine 120 15 44 21 29 10 6 23 10 25 27 9 48 64 10 35 32 18 27 20 23 14 15 4 40 37 10 37 13 65 6 28 15 10 15 5 13 23 11 29 13 3 23 15 3 50 20 92 46 88 46 13 64 30 33 24 10 59 11 45 48 30 17 31 98 36 83 70 80 55 41 picolinic acid 1649717 1781299 1724596 1723328 1681693 1717619 1508160 1631346 1577894 1656648 1570302 1600273 1568367 1596785 1525755 1581694 1467043 1502277 1594663 1536340 1555823 1438596 1587958 1481815 1576918 1583914 1505200 1564237 1532735 1538750 1593124 1554066 1487097 1560151 1558253 1444260 1585961 1509881 1472133 1514575 1527072 1450287 1497419 1481952 1521101 1444987 1483965 24789 42866 18106 44112 18986 44444 20411 38030 21458 50497 25235 21540 16586 62504 51134 52433 9255 40078 29341 44763 16257 22554 11774 17138 5-methoxytryptophol 8168 4455 7995 12026 20647 21992 10370 9830 10407 13697 11215 8556 11734 8233 7215 11014 7020 10668 12030 10262 7494 11177 6062 8086 10053 7644 8323 5636 8546 12329 8734 7718 12458 8884 8895 7947 9920 11662 9304 8760 8511 12688 9327 9995 7958 8164 9590 14638 15196 15900 18863 18724 4107 21645 19152 12385 16070 19026 27928 14494 17853 16943 14912 16904 6238 14950 12639 14302 21694 17733 17717 adenine 585199 452138 635991 175033 201108 221396 774129 409392 292439 200570 259797 408756 367179 304304 158512 523790 123828 254707 309587 156178 614349 258465 327509 451955 484934 357082 372412 560047 510594 451553 466364 457495 417796 532036 459343 319309 432637 508897 513738 353037 496103 468527 367155 533685 584954 511638 625111 57226 187690 23713 101484 27463 374965 41121 95310 55947 31337 32387 418931 551043 35700 16398 51509 10683 578103 40794 40936 413122 23514 17557 20308 kynurenine 60 77 32 50 77 30 66 104 57 46 41 31 30 63 35 21 1 39 52 5 16 30 18 62 10 63 33 48 39 59 60 57 22 22 50 15 19 15 5 32 25 26 54 97 24 2094 2809 1843 3877 1860 3682 1703 2819 2317 2734 2423 2459 1782 3143 2070 1922 1484 3280 1963 1346 1667 2494 2007 1333 thymine 71554 115060 120217 130117 148025 99723 110499 104581 96243 100486 84553 86089 148271 115197 98961 95684 59616 73670 94469 93189 80578 85100 75640 92679 105543 138105 133464 137806 112127 133279 143603 116262 97354 94624 101711 112292 146787 130085 99584 88594 121751 122761 111612 95867 116646 141516 88802 377002 419120 519970 805194 507725 280168 606095 684734 368703 360023 544206 589732 526514 537567 541220 401103 399808 389818 528571 433433 489558 569959 704253 411349 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name retention index quantified m/z PubChem ID KEGG ID Transition HMDB ID phenylalanine-d8 6.63 174.1 9993 C19514 174.1 -> 128.1 Internal Standard valine-d8 7.33 126.1 9993 C19514 126.1 -> 80.2 Internal Standard GABA 7.41 104.1 119 C00334 104.1 -> 87.1 HMDB00112 glutamate 7.51 148.1 33032 C00025 148.1 -> 84.0 HMDB00148 acetylcholine 7.69 147.1 187 C01996 147.1 -> 43.3 HMDB00895 5-hydroxytryptophan 6.04 221.1 144 C01017 221.1 -> 204.2 HMDB00472 serotonin 6.14 177.1 5202 C00780 177.1 -> 160.0 HMDB00259 DOPA 6.83 198.1 6047 C00355 198.1 -> 152.1 HMDB00181 dopamine 6.29 154.1 681 C03758 154.1 -> 137.0 HMDB00073 cAMP 6.85 330.1 6076 C00575 330.1 -> 136.2 HMDB00058 guanine 5.55 152.1 764 C00242 152.1 -> 135.0 HMDB00132 hypoxanthine 4.66 137.1 790 C00262 137.1 -> 119.0 HMDB00157 C20:4 carnitine 6.35 448.7 2519 C07481 448.7 -> 85.1 N/A glycine 7.82 76 5257127 C00037 76.0 -> 30.4 HMDB00123 alanine 7.72 90.1 5950 C00041 90.1 -> 44.3 HMDB00161 serine 7.57 106.1 5951 C00065 106.1 -> 60.2 HMDB00187 methionine 6.93 150.1 6137 C00073 150.1 -> 61.1 HMDB00696 aspartate 7.89 134.1 44367445 C00049 134.1 -> 74.1 HMDB00191 asparagine 7.84 133.1 6267 C00152 133.1 -> 74.1 HMDB00168 histidine 9.31 156.1 6274 C00135 156.1 -> 110.0 HMDB00177 lysine 9.33 147.1 5962 C00047 147.1 -> 84.2 HMDB00182 valine 7.32 118.1 6287 C00183 118.1 -> 72.2 HMDB00883 leucine 6.86 132.1 6106 C00123 132.1 -> 86.1 HMDB00687 isoleucine 6.99 132.1 6306 C00407 132.1 -> 86.1 HMDB00172 phenylalanine 6.62 166.1 6140 C00079 166.1 -> 120.1 HMDB00159 tyrosine 6.71 182.1 6057 C00082 182.1 -> 136.1 HMDB00158 tryptophan 6.39 205.1 6305 C00078 205.1 -> 187.9 HMDB00929 proline 8.02 116.1 145742 C00148 116.1 -> 70.1 HMDB00162 ornithine 9.24 133.1 6262 C00077 133.1 -> 70.2 HMDB00214 citrulline 9.09 176.1 6992098 C00327 176.1 -> 70.1 HMDB00904 taurine 5.98 126 1123 C00245 126.0 -> 44.3 HMDB00251 5-HIAA 1.87 192.1 1826 C05635 192.1 -> 146.0 HMDB00763 dimethylglycine 8.32 104.1 673 C01026 104.1 -> 58.2 HMDB00092 homocysteine 6.92 136.1 49791978 C05330 136.1 -> 90.0 HMDB00742 argininosuccinate 9.28 291.1 16950 C03406 291.1 -> 70.2 HMDB00052 ADMA 9.68 203.2 123831 C03626 203.2 -> 70.2 HMDB01539 SDMA 9.58 203.1 169148 203.1 -> 70.3 HMDB03334 NMMA 9.3 189.1 189.1 -> 70.2 HMDB29416 anthranilic acid 1.81 138.1 138.1 -> 120.0 HMDB01123 kynurenic acid 5.12 190.1 190.1 -> 144.1 HMDB00715 1-methylhistamine 9.51 126.1 126.1 -> 109.0 HMDB00898 5-adenosylhomocysteine 8.06 385.1 385.1 -> 136.1 HMDB00939 carnosine 9.27 227.1 227.1 -> 110.1 HMDB00033 N-carbamoyl-beta-alanine 3.96 133.1 133.1 -> 115.0 HMDB00026 thiamine 9.58 266.1 266.1 -> 122.1 HMDB00235 niacinamide 3.67 123.1 123.1 -> 80.1 HMDB01406 betaine 8.89 118.1 118.1 -> 58.2 HMDB00043 choline 8.13 105.1 105.1 -> 61.3 HMDB00097 phosphocholine 10.43 185.1 185.1 -> 87.1 HMDB01565 phosphoethanolamine 9.37 142 142.0 -> 44.3 HMDB00224 alpha-glycerophosphocholine 10.48 258.1 258.1 -> 104.1 HMDB00086 spermidine 11.2 146.2 146.2 -> 72.1 HMDB01257 creatine 8.22 132.1 132.1 -> 90.1 HMDB00064 creatinine 6.31 114.1 114.1 -> 44.3 HMDB00562 triiodothyronine 5.56 651.8 651.8 -> 605.6 HMDB00265 thyroxine 5.53 777.7 777.7 -> 731.5 HMDB00248 trimethylamine-N-oxide 7.91 76.1 76.1 -> 58.2 HMDB00925 adenosine 4.88 268.1 268.1 -> 136.0 HMDB00050 cytosine 5.76 112.1 112.1 -> 94.9 HMDB00630 thymidine 4.93 243.1 243.1 -> 127.0 HMDB00273 xanthosine 4.18 285.1 285.1 -> 153.1 HMDB00299 2-deoxycytidine 5.88 228.1 228.1 -> 112.0 HMDB00014 cotinine 4.9 177.1 177.1 -> 80.1 HMDB01046 mevalonic acid 1.65 149.1 149.1 -> 65.1 HMDB00227 pipecolic acid 7.95 130.1 130.1 -> 84.1 HMDB00716 butyrobetaine 8.58 147.1 147.1 -> 88.1 HMDB01161 putrescine 9.29 89.1 89.1 -> 72.2 HMDB01414 methionine sulfoxide 8.58 166.1 166.1 -> 74.1 HMDB02005 sarcosine 8.18 90.1 90.1 -> 44.3 HMDB00271 beta-alanine 7.81 90.1 90.1 -> 72.1 HMDB00056 carnitine 8.69 162.1 162.1 -> 85.1 HMDB00062 C2 carnitine 8.52 204.1 204.1 -> 85.1 HMDB00201 C3 carnitine 8.16 218.4 218.4 -> 85.1 HMDB00824 C3-DC carnitine 8.72 248.4 248.4 -> 85.1 HMDB02095 C3-DC-CH3 carnitine 8.57 262.4 262.4 -> 85.1 HMDB13133 C4 carnitine 7.84 232.4 232.4 -> 85.1 HMDB02013 C4-OH carnitine 8.72 248.4 248.4 -> 85.1 HMDB13127 C5 carnitine 7.6 246.5 246.5 -> 85.1 HMDB00688 C5:1 carnitine 7.7 244.5 244.5 -> 85.1 HMDB02366 C5-DC carnitine 8.17 276.5 276.5 -> 85.1 HMDB13130 C6 carnitine 7.38 260.2 260.2 -> 85.0 HMDB00705 C7 carnitine 7.29 274.5 274.5 -> 85.1 HMDB13238 C8 carnitine 7.17 288.2 288.2 -> 85.1 HMDB00791 C9 carnitine 7.06 302.5 302.5 -> 85.1 HMDB13288 C10 carnitine 6.96 316.3 316.3 -> 85.1 HMDB00651 C10:2 carnitine 7.12 312.6 312.6 -> 85.4 HMDB13325 C12 carnitine 6.78 344.6 344.6 -> 85.1 HMDB02250 C12:1 carnitine 6.81 342.6 342.6 -> 85.1 HMDB13326 C14 carnitine 6.64 372.3 372.3 -> 85.1 HMDB05066 C14:1 carnitine 6.65 370.5 370.5 -> 85.2 HMDB02014 C14:2 carnitine 6.7 368.5 368.5 -> 85.2 HMDB13331 C16 carnitine 6.51 400.3 400.3 -> 85.1 HMDB00222 C16-OH carnitine 6.96 416.7 416.7 -> 85.1 HMDB13337 C18 carnitine 6.41 428.7 428.7 -> 85.1 HMDB00848 C18:1 carnitine 6.43 426.4 426.4 -> 85.2 HMDB05065 C18:1-OH carnitine 6.88 442.7 442.7 -> 85.1 HMDB13339 C18:2 carnitine 6.47 424.7 424.7 -> 85.1 HMDB06469 C20 carnitine 6.3 456.7 456.7 -> 85.1 HMDB06460 C22:6 carnitine 6.35 472.6 472.6 -> 85.1 HMDB06510 epinephrine 6.57 184.1 184.1 -> 166.0 HMDB00068 spermine 9.48 202.2 202.2 -> 112.1 HMDB01256 tyramine 6.15 138.1 138.1 -> 121.0 HMDB00306 methylthioadenosine 4.06 298.1 298.1 -> 136.0 HMDB01173 5-hydroxytryptophol 1.96 178.1 178.1 -> 160.1 HMDB01855 hydroxyproline 7.74 132.1 132.1 -> 86.1 HMDB00725 guanidinoacetic acid 7.73 118.1 118.1 -> 30.4 HMDB00128 3-indoleacetic acid 1.93 176.1 176.1 -> 130.1 HMDB00197 N-acetylserotonin 2.45 219.1 219.1 -> 160.0 HMDB01238 tryptamine 5.94 161.1 161.1 -> 144.1 HMDB00303 N-methyltryptamine 6.01 175.1 175.1 -> 144.1 HMDB04370 picolinic acid 3.66 124 124.0 -> 78.0 HMDB02243 5-methoxytryptophol 1.89 192.1 192.1 -> 174.1 HMDB01896 adenine 5.38 136.1 136.1 -> 119.0 HMDB00034 kynurenine 6.47 209.1 209.1 -> 94.0 HMDB00684 thymine 2.94 127.1 127.1 -> 110.0 HMDB00262 METABOLITES_END #END