#METABOLOMICS WORKBENCH zys1986062186_20240710_200014 DATATRACK_ID:4997 STUDY_ID:ST003349 ANALYSIS_ID:AN005488 PROJECT_ID:PR002083 VERSION 1 CREATED_ON July 23, 2024, 12:55 pm #PROJECT PR:PROJECT_TITLE Data accqusition for targeted metabolomics PR:PROJECT_SUMMARY To obtain the metabolic alterations during endurance exercise, we performed a PR:PROJECT_SUMMARY metabolomics study that enrolled 19 race-walking athletes using untargeted and PR:PROJECT_SUMMARY targeted approaches. In total, 859 metabolites and 411 lipids were identified in PR:PROJECT_SUMMARY the untargeted methods, and 465 metabolites were quantified from targeted PR:PROJECT_SUMMARY methods. This extensive dataset offers a valuable resource for understanding the PR:PROJECT_SUMMARY systemic metabolic changes induced by race walking and assists researchers in PR:PROJECT_SUMMARY identifying biomarkers of athletic performance. PR:INSTITUTE The First Affiliated Hospital of Dalian Medical University PR:LAST_NAME Zhang PR:FIRST_NAME Yunshu PR:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province, Dalian, PR:ADDRESS Xigang District, Dalian City, Liaoning Province, 116000, China PR:EMAIL zys196062186@163.com PR:PHONE 041193635863 #STUDY ST:STUDY_TITLE Targeted metabolomics of human race walking ST:STUDY_SUMMARY To obtain the metabolic alterations during endurance exercise, we performed a ST:STUDY_SUMMARY metabolomics study that enrolled 19 race-walking athletes using untargeted and ST:STUDY_SUMMARY targeted approaches. In total, 859 metabolites and 411 lipids were identified in ST:STUDY_SUMMARY the untargeted methods, and 465 metabolites were quantified from targeted ST:STUDY_SUMMARY methods. This extensive dataset offers a valuable resource for understanding the ST:STUDY_SUMMARY systemic metabolic changes induced by race walking and assists researchers in ST:STUDY_SUMMARY identifying biomarkers of athletic performance. ST:INSTITUTE The First Affiliated Hospital of Dalian Medical University ST:LAST_NAME Zhang ST:FIRST_NAME yunshu ST:ADDRESS No.222 Zhongshan Road, Xigang District, Dalian City, Liaoning Province ST:EMAIL zys1986062186@163.com ST:PHONE 0411-83635863 #SUBJECT SU:SUBJECT_TYPE Human SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Raw file names and additional sample data SUBJECT_SAMPLE_FACTORS - 79_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 79_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 79_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 79_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 81_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 81_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 81_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 81_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 83_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 83_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 83_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 83_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 84_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 84_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 84_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 84_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 85_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 85_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 85_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 85_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 86_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 86_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 86_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 86_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 87_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 87_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 87_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 87_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 88_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 88_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 88_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 88_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 89_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 89_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 89_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 89_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 90_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 90_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 90_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 90_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 91_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 91_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 91_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 91_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 92_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 92_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 92_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 92_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 93_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 93_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 93_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 93_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 94_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 94_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 94_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 94_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 95_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 95_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 95_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 95_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 96_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 96_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 96_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 96_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 97_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 97_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 97_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 97_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 98_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 98_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 98_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 98_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 99_1 Sample source:blood | collection time:rest RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 99_2 Sample source:blood | collection time:stat RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 99_3 Sample source:blood | collection time:rec3 RAW_FILE_NAME(Raw file name)=targeted-walk.zip SUBJECT_SAMPLE_FACTORS - 99_4 Sample source:blood | collection time:rec22 RAW_FILE_NAME(Raw file name)=targeted-walk.zip #COLLECTION CO:COLLECTION_SUMMARY Sera were collected from 20 male student-athletes with the informed consent of CO:COLLECTION_SUMMARY every participants, and the study was approved by the ethics committee of CO:COLLECTION_SUMMARY Shenyang sport university (No.2022-6-30-01). Samples were collected at four CO:COLLECTION_SUMMARY different time points. The first point was fast samples collected before the CO:COLLECTION_SUMMARY race walk at 8:20 am (name as REST). The second point was collected at CO:COLLECTION_SUMMARY immediately after the race walk exercise at 10:30 am (name as STAT). The third CO:COLLECTION_SUMMARY point was collected at the 3-hour recovery period after the exercise at 13: 30 CO:COLLECTION_SUMMARY pm (named as REC3). The fourth point was fast samples collected at 22 h CO:COLLECTION_SUMMARY post-exercise on day 2 at 8:20 am (named as REC22). Blood were collected in CO:COLLECTION_SUMMARY plastic Vacutainer blood tubes, allowed to clot for 40 minutes, and then CO:COLLECTION_SUMMARY centrifuged at 13000 g for 10 minutes. The sera were frozen in dry ice CO:COLLECTION_SUMMARY immediately after collection and then stored at − 80°C untill analysis. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY There is no treatment. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The aliquots were thawed at 4 °C for 60 minutes and then gently blown with a SP:SAMPLEPREP_SUMMARY pipetting gun to allow uniform distribution of the sample. Then, 120μL of serum SP:SAMPLEPREP_SUMMARY was transferred to a 2 mL EP tube (Aixgen USA), and 480 μL of methanol was SP:SAMPLEPREP_SUMMARY added. The samples were vortexed for 5 min then allowed to stand for 10 min at SP:SAMPLEPREP_SUMMARY room temperature and centrifuged at 13000 g at 4 °C (Thermo Scientific, USA) SP:SAMPLEPREP_SUMMARY for 10 minutes. The upper extracts were transferred to a 1.5ml tube and SP:SAMPLEPREP_SUMMARY lyophilized for 3 hours in a vacuum freeze dryer (Labconco Corporation, USA) and SP:SAMPLEPREP_SUMMARY then stored at 4 °C until injection. Prior to analysis, the extracts were SP:SAMPLEPREP_SUMMARY redissolved in 500 μl acetonitril-water (1:3,v/v). Quality control (QC) samples SP:SAMPLEPREP_SUMMARY were prepared by mixing equal amounts of samples. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Shimadzu Nexera X2 CH:COLUMN_NAME ACE Excel 2 C18-PFP (100 x 2.1mm,2um) CH:SOLVENT_A 100% water; 0.1% formic acid CH:SOLVENT_B 100% acetonitrile CH:FLOW_GRADIENT 0-1min 5%(B); 1-9min5%-75%;9-9.5min 75%-95%B;9.5-12min 95%B;12-12.5min 95%B-5%B CH:FLOW_RATE 0.3 mL/min CH:COLUMN_TEMPERATURE 40 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME ABI Sciex 5500 QTrap MS:INSTRUMENT_TYPE QTRAP MS:MS_TYPE ESI MS:ION_MODE UNSPECIFIED MS:MS_COMMENTS Polarity switching for MS was used. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS ng/mL MS_METABOLITE_DATA_START Samples 79_1 81_1 83_1 84_1 85_1 86_1 87_1 88_1 89_1 90_1 91_1 92_1 93_1 94_1 95_1 96_1 97_1 98_1 99_1 79_2 81_2 83_2 84_2 85_2 86_2 87_2 88_2 89_2 90_2 91_2 92_2 93_2 94_2 95_2 96_2 97_2 98_2 99_2 79_3 81_3 83_3 84_3 85_3 86_3 87_3 88_3 89_3 90_3 91_3 92_3 93_3 94_3 95_3 96_3 97_3 98_3 99_3 79_4 81_4 83_4 84_4 85_4 86_4 87_4 88_4 89_4 90_4 91_4 92_4 93_4 94_4 95_4 96_4 97_4 98_4 99_4 Factors Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:rest Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:stat Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec3 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 Sample source:blood | collection time:rec22 1,5-Anhydrosorbitol 24421.217 36212.617 43052.261 35015.85 28039.579 31882.196 28024.077 27617.552 35073.814 36410.954 22386.683 34758.554 30117.357 20336.749 30313.079 30327.496 19406.555 20512.582 35043.255 27930.632 26780.296 31076.216 17615.686 27513.442 23505.466 25459.998 26055.65 27573.795 15633.839 27856.671 15940.526 23549.975 32821.887 20776.829 30974.292 27465.898 22290.467 30257.581 23948.097 31862.169 23461.529 27303.907 34320.715 27003.027 29729.308 31653.936 36340.445 32540.558 27756.297 33285.382 29064.336 34594.088 28828.259 33233.66 34291.91 24346.733 30289.088 36871.883 23461.328 24634.089 17054.17 25934.631 36115.625 18874.111 35119.404 19397.588 29325.115 28196.907 24048.105 28181.267 30263.149 21160.79 33159.62 16053.622 30746.756 20399.483 Phenylethylamine 24.384 24.103 125.952 58.916 1.433 0.7165 146.153 71.765 13.957 41.964 210.141 55.686 0.7165 13.693 106.868 24.12 14.815 84.451 808.032 6.012 256.254 27.26 139.966 4.584 38.378 156.483 115.357 17.695 19.964 121.618 40.39 12.386 0.7165 111.149 119.904 0.7165 31.197 134.509 67.552 15.796 142.631 79.559 76.58 0.7165 138.046 210.464 41.312 29.328 153.939 57.862 32.469 42.814 98.448 130.061 0.7165 220.949 90.438 0.7165 207.771 185.495 69.282 0.7165 93.794 176.264 48.055 0.7165 177.204 188.318 19.781 0.7165 78.941 228.756 9.35 0.7165 99.441 296.612 Benzoic acid 318.243 317.713 347.422 670.414 499.717 217.458 179.684 259.786 363.92 329.705 417.863 452.87 168.821 386 335.453 190.055 545.598 343.074 152.175 442.407 753.318 237.36 338.222 298.567 431.358 278.352 404.587 481.995 471.405 365.427 483.19 178.323 236.617 217.876 350.995 282.4 267.442 298.899 393.101 243.874 109.049 310.646 278.75 462.202 256.25 494.701 358.83 646.219 327.257 374.817 509.992 412.028 196.23 201.428 245.766 177.256 302.472 424.047 266.67 202.192 393.254 242.138 519.047 253.856 510.302 204.444 153.742 203.864 289.053 35.13 276.214 404.118 70.26 398.897 604.058 612.067 Phenylacetic acid 176.662 315.16 244.04 174.431 70.952 458.968 715.259 94.036 468.916 862.522 275.462 143.505 242.825 103.692 110.847 419.438 1472.688 1422.258 350.875 1240.329 757.21 454.656 459.694 588.481 581.817 806.176 1861.913 426.356 294.193 97.932 625.675 821.001 614.981 412.654 562.17 68.429 203.135 153.342 893.745 817.514 900.565 1723.775 258.591 208.937 214.58 215.895 822.169 1595.992 729.526 820.382 534.729 754.725 618.499 472.812 413.94 144.859 304.503 390.858 307.794 486.489 751.155 467.307 556.581 752.579 331.383 541.126 467.428 160.584 700.635 280.065 327.978 163.028 60.876 493.823 639.34 474.727 Salicylic acid 110.002 93.09 186.339 128.961 196.089 125.189 158.812 86.767 65.062 65.923 104.898 82.87 78.858 41.514 136.166 94.225 73.479 71.541 191.04 113.199 84.25 125.058 114.162 69.772 76.204 256.888 172.705 83.187 82.288 155.638 106.785 90.002 139.478 97.021 99.136 64.742 101.501 98.31 167.543 118.58 113.602 151.644 102.017 103.422 118.07 145.913 56.2 105.621 126.527 67.126 108.197 118.919 154.515 100.734 68.032 147.271 131.973 80.893 148.205 137.606 77.924 80.681 92.02 171.359 71.635 81.004 83.066 150.052 86.926 97.701 99.495 125.155 200.913 96.572 87.165 147.93 Urocanic acid 1239.765 1399.613 739.938 1176.781 969.558 911.763 198.436 215.883 814.401 870.322 996.379 1105.903 1333.505 784.226 1381.435 169.584 543.326 1970.277 990.448 366.216 1633.95 811.745 178.272 791.775 850.625 484.719 366.306 326.914 526.045 1702.808 461.023 244.19 270.808 484.162 562.58 1186.098 652.712 1250.474 688.021 1062.353 618.223 370.562 253.792 56.765 388.207 1039.023 446.129 86.483 1153.293 794.169 982.05 739.716 968.699 3344.84 1005.27 571.892 2048.044 1199.131 867.923 389.518 1033.697 851.636 2000.009 1779.895 1676.558 388.129 1685.813 486.532 298.707 189.513 380.111 1436.545 359.318 769.015 1301.088 2686.832 Imidazolepropionic acid 423.552 440.279 757.72 693.755 468.098 303.081 309.52 409.364 297.479 403.797 293.54 324.787 310.658 376.611 587.421 408.98 285.761 423.088 446.621 541.862 341.619 1054.336 495.421 630.883 332.963 486.407 243.736 551.648 485.106 702.217 587.206 384.644 368.907 517.501 276.539 475.277 429.508 391.438 380.425 400.896 431.591 373.948 604.753 575.194 443.398 312.758 319.939 335.713 329.22 475.037 289.346 243.74 413.43 315.467 513.192 417.017 409.099 304.186 435.046 313.931 204.833 712.297 375.428 276.087 403.063 563.636 313.486 392.325 632.351 412.61 397.715 394.18 433.495 782.827 446.562 223.307 Indole-3-carboxaldehyde 135.079 173.663 155.212 126.973 112.971 145.369 100.023 91.956 120.914 139.554 112.288 104.035 58.059 94.465 87.024 70.361 85.408 90.263 99.857 76.077 93.302 115.351 80.873 83.91 74.525 73.366 68.669 135.075 161.258 148.031 139.285 104.42 107.965 108.763 97.484 53.716 75.662 75.185 145.31 139.296 120.674 100.679 90.525 150.853 99.461 111.037 115.451 192.146 121.536 116.651 60.107 91.523 85.595 89.477 96.673 116.51 95.284 81.865 103.107 89.583 63.38 88.65 122.339 125.216 95.666 96.207 111.537 101.15 102.073 87.58 98.67 103.946 96.84 120.048 120.874 100.109 3-Hydroxyanthranilic acid 68.918 130.171 82.683 99.05 80.927 120.722 5562.52 61.556 124.643 68.797 125.039 76.382 72.875 99.009 118.576 42.667 121.661 82.623 166.126 67.831 125.888 72.608 144.278 85.613 87.237 87.125 102.183 83.283 114.455 56.765 76.302 47.385 62.458 75.574 124.073 87.467 107.75 117.629 38.541 122.397 8822.898 122.611 60.522 77.227 116.008 77.95 83.075 90.351 95.227 82.235 95.409 104.24 109.59 88.432 190.21 65.131 132.15 99.087 125.909 122.375 165.81 126.112 117.09 114.327 94.142 69.788 152.575 130.61 92.257 62.71 46.235 109.173 59.612 84.667 87.035 81.139 Phenyllactic acid 843.411 1364.392 1047.078 956.808 412.606 539.545 447.941 456.577 536.027 736.333 366.888 412.982 459.525 515.312 424.201 464.582 216.31 302.709 257.445 390.136 448.57 460.319 385.536 239.813 318.138 226.047 224.074 582.527 679.012 531.193 567.597 343.264 417.421 337.465 553.666 316.951 390.607 383.747 519.928 621.684 467.803 405.583 439.771 571.433 454.863 506.545 503.868 853.934 483.488 604.901 449.034 527.504 464.723 535.429 666.021 785.81 587.971 428.636 483.799 402.151 333.246 635.997 861.58 711.045 624.517 569.689 708.901 469.854 543.982 428.62 761.32 481.905 464.194 516.898 626.862 434.615 Oleoylethanolamide 6.963 5.781 3.685 2.669 1.653 1.615 1.322 1.743 1.472 1.871 2.229 3.643 4.22 2.441 1.306 3.772 1.576 2.933 1.271 4.978 5.529 4.769 1.623 3.756 2.504 1.221 1.9 2.207 3.252 3.343 1.628 3.654 5.73 1.124 1.707 1.52 2.471 1.472 3.583 3.058 1.251 1.044 1.99 3.675 1.429 1.325 1.42 3.47 1.493 1.269 1.547 2.608 1.238 2.466 0.94 3.51 2.012 1.297 2.743 1.465 1.029 1.39 2.898 1.373 1.245 4.905 2.447 2.069 2.34 3.521 8.363 2.374 5.495 2.313 2.764 1.538 Stearoylethanolamide 9.806 11.247 3.591 4.705 2.351 2.801 0.812 1.909 4.063 5.888 1.991 5.996 5.958 3.177 1.469 1.048 4.499 4.333 1.429 9.139 12.087 7.038 3.638 3.876 3.927 0.528 2.928 3.063 8.134 10.343 1.043 4.368 6.654 0.107 2.233 3.146 3.707 3.39 3.318 5.491 2.384 1.012 2.395 3.109 2.809 4.983 3.447 6.019 0.156 2.077 2.419 5.59 2.577 2.932 2.473 4.98 5.075 1.84 7.872 1.62 0.256 2.099 5.466 3.301 2.461 6.996 2.321 4.375 5.064 3.328 7.722 6.651 6.763 2.641 5.26 5.232 Indole-3-acetic acid 1985.841 2040.251 3372.522 2823.075 3773.964 3120.782 2927.014 1845.297 1469.329 1701.517 1336.568 1254.515 1369.054 1404.269 1827.802 1509.799 1789.564 1818.624 2560.385 2284.034 2936.772 3441.765 2214.087 1644.932 1509.4 1814.417 2257.174 2845.02 2917.071 3332.873 3422.039 1536.292 1315.163 1645.856 1167.297 1995.989 1988.467 2455.182 2090.406 1861.309 1583.253 1793.574 1458.465 1821.833 1724.327 2065.248 2462.698 3073.648 3157.727 2647.107 1700.594 1666.431 1736.983 1577.619 2625.843 2709.01 2753.657 1323.29 1397.459 1777.151 1902.435 3505.057 3793.867 4107.142 4013.707 2361.428 2140.35 2065.884 2547.182 1610.437 1593.161 1437.966 1690.126 2198.869 2363.869 2278.438 Serotonin 153.649 746.86 221.315 140.023 133.168 284.443 82.966 108.828 138.687 324.686 177.955 165.063 76.511 162.522 70.357 82.151 112.606 380.981 103.6 106.17 162.61 88.732 118.497 109.339 303.165 180.31 185.446 158.62 369.554 251.037 221.588 113.19 148.322 136.593 203.707 70.813 122.211 92.215 128.112 407.514 209.077 139.968 62.477 202.494 121.281 77.552 84.768 135.843 198.925 98.249 111.681 206.515 400.551 114.829 91.653 254.608 334.758 83.332 132.677 218.645 70.207 134.931 89.592 234.94 90.376 65.475 130.112 224.031 84.445 57.264 68.62 185.837 54.925 124.072 270.412 188.327 Bilirubin 7304.486 10132.579 7791.459 2013.41 6334.289 6175.413 4248.5 11716.588 1553.052 2644.344 1076.554 5770.239 2976.191 1707.774 842.652 3650.037 1208.698 643.289 731.625 2673.715 4526.593 3393.795 2021.289 2742.416 1605.302 1188.377 1447.898 3976.53 3055.688 3900.173 2061.027 7613.101 10344.951 4909.465 3580.876 2396.935 3279.945 1944.147 3712.696 2765.317 1425.925 1549.395 2312.038 3533.816 1231.537 1208.829 3801.952 10575.186 6914.733 4370.492 746.629 1466.329 980.179 1870.632 617.113 1751.82 423.318 778.573 961.634 907.803 558.442 2217.056 1982.002 2172.057 2858.037 4626.649 3862.814 1747.256 2862.839 7975.733 13208.47 5482.681 6815.42 3705.073 2815.116 1520.726 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid 9.356 9.993 19.977 35.363 11.251 33.431 12.513 16.711 23.083 25.311 5.134 18.79 22.961 47.922 7.428 13.884 35.32 29.894 9.221 28.226 12.802 2.0815 95.582 11.853 18.668 9.634 55.127 17.654 12.122 19.862 54.166 77.687 154.307 108.787 214.964 15.742 32.303 6.964 108.769 214.57 38.808 39.575 19.075 58.576 9.78 11.754 22.908 36.233 12.798 29.606 17.783 12.297 8.331 5.327 11 10.199 16.816 23.763 112.948 59.578 139.321 15.172 67.709 50.632 15.82 96.22 141.642 87.568 56.856 2.0815 4.163 16.651 27.761 26.657 52.458 23.449 Biliverdin 751.209 908.641 661.387 660.019 488.933 521.775 527.09 742.423 288.597 338.54 312.084 425.303 235.644 224.592 92.516 203.328 134.782 188.139 51.184 267.925 301.942 157.153 273.16 158.412 217.724 125.95 178.656 278.508 349.612 176.943 172.827 426.109 565.313 375.655 504.928 232.512 301.947 198.883 207.112 310.258 198.515 160.734 240.928 236.438 136.74 298.544 612.804 692.862 430.689 522.637 138.291 217.717 119.969 291.422 182.955 273.24 125.033 262.165 315.336 156.041 161.918 356.43 430.418 258.984 390.591 358.052 362.191 385.374 343.644 679.131 644.008 570.226 403.102 370.228 477.538 271.931 4-hydroxyphenyllactate 2386.672 5704.372 3656.689 3135.079 1364.28 2144.218 1458.015 1369.999 1666.607 4224.848 2164.873 1531.094 2037.068 3389.817 2530.66 2051.313 1136.471 1581.928 1105.722 1744.643 2397.896 1705.075 1969.051 1162.574 1761.94 1259.608 980.684 2260.397 3334.704 2159.735 2201.672 1774.502 2644.484 1844.8 2028.886 1305.822 2392.166 1383.298 2070.374 2993.586 1740.995 1914.519 1427.232 2574.606 1642.091 1369.836 1722.595 3239.099 1845.285 1747.968 1840.204 2649.696 1999.016 1908.858 2618.171 4211.452 2523.642 1564.385 2449.145 1489.544 1365.757 1881.498 2800.174 1913.188 1672.224 1798.533 2417.718 1639.538 1969.173 1752.277 3194.743 1811.092 1608.197 2140.82 3227.934 1959.324 p-Cresol sulfate 1698.438 1775.217 1210.742 2985.636 14945.175 16652.333 14459.437 7879.509 8733.512 10928.631 8740.24 2388.75 11484.322 8298.998 6600.306 10214.494 23709.051 29724.594 21045.737 18533.659 19905.94 18560.806 13860.854 874.359 1039.597 998.261 22234.83 3892.437 5787.233 6506.672 4044.955 19738.864 18811.129 16216.706 16047.307 1575.024 1735.235 1266.062 15586.033 14973.462 11392.202 14356.629 420.049 852.824 737.384 705.982 18999.578 21363.265 14615.972 15135.585 7309.384 8742.407 9799.675 8168.104 7236.139 8377.713 6782.696 6596.764 7938.715 9669.896 10489.544 17356.179 17478.942 20656.709 15585.003 8068.552 7157.975 6142.784 12839.413 1673.242 2459.558 3531.078 3534.519 12897.388 11768.666 9866.866 kynurenic acid 65.373 256.536 106.914 60.616 56.383 101.415 56.817 46.01 60.498 139.837 64.702 46.289 56.948 87.874 54.558 46.587 59.527 96.862 72.469 58.573 78.133 53.403 55.937 46.658 63.347 61.505 44.371 96.805 191.526 91.15 129.407 40.06 60.19 40.58 50.004 45.176 111.346 53.914 49.416 80.369 59.202 46.297 72.496 182.959 73.838 82.651 51.472 155.627 82.038 59.915 66.173 88.883 67.462 52.837 50.41 122.965 60.31 53.997 104.705 60.508 44.855 65.429 111.979 85.646 85.494 53.868 82.37 53.968 61.227 52.106 148.143 71.656 48.392 58.28 130.537 66.351 Indole-3-propionic acid 204.29 187.986 139.97 275.555 631.919 685.503 585.347 602.751 1162.496 1116.876 730.938 1666.356 662.68 505.756 335.987 508.898 392.148 360.969 307.201 395.77 312.616 306.937 744.763 3889.27 3717.821 2931.506 1862.273 254.261 208.995 217.42 552.665 646.923 640.221 634.952 1087.222 174.002 134.681 282.694 529.346 493.82 548.288 605.113 406.754 440.425 396.436 1379.027 544.447 590.693 536.448 700.663 2770.905 3110.965 2656.418 3709.822 335.693 332.909 725.543 572.948 597.595 581.893 708.226 46.658 33.09 30.713 3.624 644.349 533.695 776.863 556.875 551.18 465.822 630.05 726.997 869.31 873.136 680.554 Indole-3-methyl acetate 6.602 21.141 17.92 21.03 12.383 19.263 18.739 8.664 6.351 10.924 9.019 4.41 3.958 8.532 10.514 4.874 8.56 12.782 11.912 6.665 8.061 8.221 7.563 4.022 5.762 4.453 7.467 12.038 15.841 9.715 8.567 3.598 6.68 4.447 5.103 7.981 11.543 11.452 5.117 10.546 8.5 7.252 6.06 7.139 11.927 10.882 11.834 20.216 13.273 7.836 8.566 9.447 8.115 7.602 13.569 14.318 17.651 5.157 8.738 8.758 8.386 15.092 19.909 19.193 15.924 7.591 7.719 12.09 8.825 4.653 8.403 5.993 5.148 7.649 14.745 11.21 2-Hydroxy Hippuric Acid 4.515 10.291 8.558 4.114 16.076 20.85 6.889 3.601 5.44 4.74 3.226 5.211 5.352 5.556 4.276 5.482 4.978 3.658 7.594 10.853 6.449 5.852 7.953 6.18 3.063 6.946 13.728 8.754 7.045 9.565 11.395 9.177 13.504 9.701 7.762 5.408 5.253 4.4 12.753 8.946 5.479 9.508 8.112 10.653 5.273 14.145 5.278 6.247 4.991 5.596 10.166 8.847 9.561 9.788 8.485 4.677 6.781 8.12 4.627 5.461 7.789 9.24 4.403 11.095 8.408 9.221 7.098 7.656 6.69 7.714 7.291 5.318 10.724 9.618 6.514 8.226 dopa 1344.808 1202.969 2445.86 7496.355 1750.403 3112.282 4631.075 2034.418 4000.337 2275.67 3839.798 1325.862 1476.232 2351.204 4597.768 1070.422 3647.781 3156.509 3528.301 1032.112 1124.245 689.53 4260.785 1136.117 1337.23 2666.89 3641.289 2472.382 2371.847 1174.757 2069.172 616.073 1047.258 2538.752 5531.439 2628.656 1551.218 3858.626 729.936 1971.531 3283.587 3416.878 1780.493 599.248 3399.989 4187.745 4713.362 2020.069 2979.311 4058.326 4442.541 3093.158 4216.904 4460.659 5532.89 1741.648 3977.738 6174.791 2917.894 4974.049 7757.485 3153.194 3022.996 3398.13 4708.912 1324.222 2393.691 5020.942 2862.37 1553.429 770.921 2018.957 591.438 2391.056 4130.601 3834.824 Sphinganine 5.391 29.225 4.477 2.807 3.436 7.436 2.493 2.524 1.867 7.795 2.995 9.945 0.48 2.968 1.017 4.444 1.454 5.234 2.173 5.17 10.24 5.943 1.856 4.393 6.239 2.731 3.153 1.879 6.009 7.149 3.098 5.64 8.283 2.949 3.668 0.96 4.081 1.987 3.638 10.537 3.633 0.912 1.508 16.253 2.681 0.586 0.968 4.715 2.171 1.253 1.283 4.384 3.014 1.362 1.297 12.858 5.596 1.524 3.734 3.13 0.395 1.525 2.882 2.439 1.171 5.643 4.328 4.83 2.09 2.789 7.324 4.387 4.844 2.574 5.752 2.88 Sphinganine 1-phosphate 382.996 634.249 437.086 346.084 394.583 555.531 433.842 318.284 322.398 513.685 345.094 388.732 330.822 407.504 352.972 362.776 304.318 388.84 343.347 393.687 545.871 433.947 319.116 375.579 468.6 352.238 321.592 342.804 507.529 460.577 362.132 439.415 551.278 413.803 350.643 293.282 430.98 347.494 338.58 460.71 337.495 281.157 345.606 718.256 405.216 308.324 277.689 450.081 348.534 305.181 320.666 452.943 384.868 309.851 333.581 536.427 428.045 310.183 420.686 367.389 292.742 323.565 442.985 385.647 301.656 380.353 464.545 376.85 322.413 329.839 448.28 368.558 353.558 356.89 530.988 372.522 Sphingosine 13.361 60.362 12.911 9.393 7.457 14.633 4.219 7.368 7.161 13.668 7.566 16.517 8.093 9.628 5.421 11.596 7.433 18.7 6.555 9.67 18.793 11.386 7.267 7.676 13.967 6.548 7.688 7.744 12.845 13.776 11.898 10.015 11.797 7.136 9.825 4.356 11.468 7.387 8.89 24.661 10.923 4.684 4.869 24.038 8.56 4.347 5.537 10.043 7.503 4.577 5.216 11.808 10.574 6.165 4.924 21.736 17.312 4.727 7.806 10.315 2.675 4.116 5.71 6.864 4.041 10.33 9.564 11.763 7.223 8.989 12.869 14.581 11.845 8.27 14.194 9.359 3-Indolebutyric acid 26.488 32.118 30.007 27.134 20.02 26.127 15.157 17.888 6.463 8.334 7.551 7.051 7.36 9.086 9.318 14.099 9.984 12.024 11.498 12.687 13.52 18.789 12.322 10.464 15.763 11.878 7.192 31.145 29.4 24.134 24.537 6.622 9.711 7.62 11.077 11.835 12.448 10.251 8.307 14.749 7.856 11.376 13.108 10.31 11.508 11.457 8.905 16.922 12.671 11.877 14.253 17.999 15.531 19.71 19.729 24.919 28.018 14.378 15.565 19.014 12.854 11.486 15.37 9.334 10.821 8.747 6.361 4.605 9.777 17.165 25.012 22.08 13.649 12.898 15.798 18.161 Sphingosine 1-phosphate 1678.572 2097.376 1518.786 1375.595 1336.193 1309.354 1299.891 1014.881 1218.147 1327.501 1098.5 1430.688 1324.792 1278.927 1251.894 1475.961 1231.146 1454.647 1259.103 1511.92 1520.423 1543.297 1322.517 1530.118 1444.96 1239.194 1326.923 1314.223 1457.171 1472.145 1505.596 1577.404 1576.103 1310.611 1280.932 1126.493 1240.869 1170.984 1394.184 1310.889 1179.864 1019.594 1363.567 1779.709 1368.657 1249.052 939.975 1183.053 1020.192 971.431 1196.666 1409.364 1383.457 1245.397 1356.822 1536.364 1527.407 1187.79 1114.676 1243.674 1049.256 1218.488 1223.861 1284.472 1222.694 1512.595 1381.415 1319.938 1217.887 1188.188 1344.343 1175.373 1276.987 1382.668 1544.831 1218.524 Cholesterol sulfate 2803.081 2300.562 1386.772 1383.621 2173.22 1574.256 1608.329 1864.875 1460.717 1291.138 1250.9 2855.492 1892.754 1093.636 1156.906 2629.974 1128.165 1469.891 1217.747 2965.379 1738.497 2634.796 1135.886 1934.474 1257.109 999.603 1118.386 1414.384 1298.716 2222.862 1800.487 4150.124 2660.64 1582.821 1389.282 1520.903 1310.692 1222.713 2411.299 1257.084 1182.84 911.458 1786.678 2865.821 1542.85 1242.763 1219.165 1594.31 1242.83 1521.833 1293.525 1061.156 1105.273 1246.476 1298.543 1606.789 1465.838 1258.554 1020.718 1191.776 1129.051 1190.013 986.778 1375.048 1206.907 2690.316 932.75 1081.733 1269.92 1458.238 1550.205 1153.697 3081.263 1735.184 1187.139 1299.525 Xanthurenic acid 19.632 44.885 35.036 18.706 9.06 14.751 12.988 8.619 17.254 36.041 19.227 11.053 9.913 22.573 12.462 7.194 9.564 18.583 13.367 19.06 26.139 15.885 16.56 7.754 11.179 10.663 8.706 22.043 34.294 20.635 30.243 6.982 8.555 7.527 11.633 7.691 20.666 13.264 9.659 12.062 14.601 6.682 13.78 39.865 17.873 15.98 12.423 31.02 22.709 12.669 16.806 25.878 19.857 13.601 9.334 17.114 12.48 14.252 22.138 18.348 9.667 17.478 27.871 22.279 20.002 12.081 19.939 15.388 18.896 6.988 19.673 10.666 8.019 15.578 26.194 17.336 5-Methoxyindoleacetate 45.665 107.576 62.661 49.619 19.177 34.865 1247.423 13.999 35.633 88.213 42.662 24.484 18.692 38.364 35.364 16.629 26.627 47.205 34.772 39.997 50.729 36.153 36.775 17.207 19.882 19.891 16.405 50.573 81.597 36.026 58.497 12.95 18.471 17.14 23.773 18.116 45.91 27.166 17.419 32.81 2320.174 19.179 31.512 82.039 46.472 49.045 23.559 58.381 44.329 21.822 46.738 59.182 45.857 30.426 21.465 35.968 38.289 28.446 53.623 38.63 34.702 41.272 65.48 58.449 36.879 30.608 50.146 37.047 44.725 19.175 30.505 27.239 13.485 34.322 56.2 35.594 Cinnamoylglycine 2.08 0.398 0.526 0.1645 64.898 116.811 9.332 42.301 45.754 70.979 19.517 15.738 11.048 12.761 0.1645 11.069 14.098 39.291 8.987 20.39 22.659 10.635 14.893 10.95 35.341 8.269 56.545 16.44 41.789 6.908 33.69 8.57 17.135 0.829 3.336 7.291 15.294 10.135 32.612 80.795 29.16 129.949 0.329 25.26 18.179 20.441 43.452 134.534 29.565 33.264 15.603 38.398 28.881 25.326 22.025 35.167 18.067 2.262 10.355 2.451 0.1645 11.218 6.848 1.478 3.054 18.558 7.445 6.013 7.75 11.559 34.324 23.689 43.493 21.075 40.333 20.718 kynurenine 2749.663 2931.722 2225.59 1720.532 1810.453 2069.968 1748.902 1695.71 1974.703 2053.618 1174.982 1845.965 2964.721 2427.996 2048.024 2287.726 1894.626 1673.968 1900.473 2702.668 2822.176 2440.057 2242.952 2515.989 2320.874 2215.041 2094.147 3384.331 3441.429 3233.334 3859.413 1824.064 2097.686 1901.431 1816.325 1999.713 2662.402 1879.288 1933.296 1971.588 1878.9 1819.073 2287.922 3574.44 2435.028 2375.137 2260.169 2918.22 2539.525 2256.813 2436.601 2591.809 2372.168 2224.678 2946.386 3127.871 2257.123 2308.069 2069.977 2074.962 2093.851 2475.908 2331.671 2465.752 2661.337 2695.611 2576.899 1913.365 2546.729 3235.822 3184.019 3472.839 3069.11 2900.513 2537.148 2134.314 indoxyl sulfate 2548.226 3175.336 2659.738 3301.454 3691.058 6254.977 4309.557 3028.06 9896.724 12978.647 5109.328 4664.708 3452.699 3621.722 2789.71 2925.044 7004.409 7288.299 4738.538 8560.191 8845.843 5790.73 5959.57 5970.595 6008.15 4892.127 10467.769 4208.055 4936.12 3799.634 3620.12 4693.837 4013.168 3673.708 3433.109 3092.207 3724.829 3266.458 9564.721 11092.965 8313.619 13445.083 10004.149 15962.488 7656.781 4651.1 8263.86 14632.59 9322.638 6280.369 5277.288 6345.362 4987.7 3780.173 11568.132 14666.508 8184.019 2577.266 5898.394 4922.441 4211.918 4562.208 6179.696 6628.453 3134.171 2944.405 3734.258 3118.411 5085.233 2844.834 3687.204 4450.357 3515.215 6684.748 8127.794 5146.311 3-Hydroxykynurenine 44.9 65.609 75.738 25.36 4.7655 12.075 4.7655 16.935 4.7655 35.686 16.236 4.7655 42.971 28.89 17.779 31.585 17.698 23.723 18.901 26.541 32.382 35.755 44.223 25.377 33.628 53.672 21.24 45.417 52.355 47.248 41.902 25.649 20.556 28.532 18.82 9.531 58.389 26.35 31.547 36.586 33.932 18.944 35.64 49.977 35.124 43.442 13.071 56.389 53.868 49.171 24.315 33.998 35.194 24.849 25.399 36.452 34.668 31.683 23.666 25.715 26.522 19.942 25.382 25.18 14.547 41.473 39.963 41.159 50.199 34.615 33.712 26.433 34.055 27.993 33.485 23.687 Ascorbic acid 98957.938 135142.931 111100.565 101535.237 67148.78 86512.436 62505.921 75623.448 91083.001 126306.756 66521.787 82831.589 60295.438 64426.012 113437.922 78750.648 36401.093 56734.512 109947.304 65166.983 73429.7 68110.792 55890.343 56068.602 77344.253 76917.89 83266.853 90298.663 88647.956 81738.124 73871.998 86355.803 84459.849 50415.226 99748.495 70012.438 90280.478 82830.933 48143.092 86812.189 90731.499 68256.041 59460.083 65952.039 83823.041 67322.254 115849.644 136390.888 103856.671 79847.457 48775.052 75132.457 85304.59 72388.925 53144.867 84729.24 78679.951 66916.424 81207.228 67609.931 59652.269 82994.41 79508.46 71953.162 78639.85 82712.304 82404.687 67715.323 106523.348 62450.577 49376.039 69728.973 76238.1 65264.71 87979.571 74392.379 N-Acetyltryptophan 119.623 169.417 191.831 628.759 171.253 313.21 513.833 154.79 402.906 265.586 233.666 109.114 110.68 216.22 371.469 87.073 248.589 233.486 276.566 96.002 90.181 74.625 360.953 108.406 151.789 265.403 272.806 217.965 180.383 103.562 200.376 54.5 100.925 165.24 450.855 287.571 222.479 305.815 65.053 147.543 220.736 366.163 192.234 70.165 279.397 488.529 411.6 189.897 203.428 298.742 367.131 208.255 338.797 332.953 430.388 132.766 270.625 394.576 238.377 346.882 502.601 317.425 348.295 344.245 370.414 123.347 208.31 411.284 283.476 129.079 61.537 196.498 45.686 222.508 330.469 387.044 Phenylacetylglutamine(PAGln) 860.659 1170.658 846.317 974.084 1621.222 2871.63 1790.919 771.812 2836.664 4694.12 1811.118 637.772 1329.787 1150.06 952.458 1606.001 5057.38 6028.976 2381.692 4723.302 5010.343 3023.008 2723.67 701.204 1057.164 1151.192 3904.728 1563.052 2484.888 1388.861 1210.561 3591.784 3057.64 2069.532 2523.924 464.104 593.523 401.13 3582.159 4803.855 2452.582 6296.799 491.274 1194.475 690.877 763.006 4054.755 10273.239 4388.823 2526.674 2045.719 3964.002 2490.278 1893.986 2167.464 3865.354 2063.152 1148.839 2138.122 2474.171 1875.725 2380.189 3654.514 3859.91 1524.539 994.56 1193.141 1085.79 1729.975 559.207 1002.71 709.555 654.797 2464.281 3504.407 2052.309 p-Cresol glucuronide 5.118 16.713 5.863 5.827 21.125 42.735 17.79 7.92 8.897 24.076 8.73 3.57 12.738 10.167 6.872 21.715 123.48 126.5 23.039 45.945 34.643 17.068 17.634 2.624 5.628 2.13 102.36 14.285 15.258 8.284 10.606 56.628 49.588 32.97 58.157 6.727 6.867 1.339 17.905 24.423 13.084 31.85 4.165 6.938 4.882 6.383 20.104 30.36 7.913 14.833 5.477 17.543 20.523 15.183 6.288 11.52 9.478 9.674 15.014 12.764 26.717 17.809 41.665 38.2 15.074 8.35 10.845 10.899 31.374 2.739 7.263 3.046 3.627 29.162 26.864 12.275 Vanillic acid 9.64 11.222 15.988 16.218 101.875 31.609 19.808 10.739 15.126 245.608 23.53 19.958 20.809 18.71 3.1275 14.114 13.621 21.412 14.626 15.847 6.255 20.805 19.165 70.485 39.241 48.519 3.1275 7.119 11.168 3.1275 18.149 29.138 177.617 24.716 29.077 3.1275 23.221 15.047 12.271 26.662 15.13 24.617 21.301 21.492 14.934 9.184 11.149 12.582 15.537 3.1275 11.74 9.286 25.572 18.422 17.521 10 3.1275 11.101 17.845 19.002 28.734 3.1275 27.604 7.876 14.952 11.437 10.898 18.357 30.519 3.1275 17.527 22.931 12.158 26.391 30.426 30.932 Homovanillic acid sulfate 10.809 73.148 17.74 18.061 4.766 24.42 7.01 5.493 13.646 38.704 10.309 11.976 15.188 34.49 13.558 13.827 8.817 13.944 7.216 9.572 29.235 18.382 16.276 5.546 13.044 5.953 10.528 11.795 27.557 6.267 14.089 12.13 24.253 9.873 23.118 11.406 38.531 12.549 8.386 20.552 4.851 7.307 12.262 44.945 13.479 16.712 16.703 50.125 17.128 17.014 10.635 27.653 13.112 15.651 18.324 50.639 20.754 13.888 28.369 10.982 15.042 9.337 20.128 9.176 9.355 4.268 19.621 6.765 7.35 5.505 21.07 5.702 13.112 13.334 35.998 11.849 Iodide 162.323 174.005 169.655 218.037 207.274 188.622 226.252 227.721 221.03 203.696 204.857 189.531 156.594 146.68 170.511 173.496 145.395 168.929 169.466 203.08 181.793 176.687 160.833 157.898 222.456 171.676 149.672 180.353 189.704 237.832 263.065 204.843 166.991 192.377 173.217 168.336 207.554 200.174 184.723 164.188 181.909 165.654 173.722 200.525 244.945 208.865 195.978 192.072 162.003 181.469 236.824 203.195 177.397 148.165 182.502 192.29 147.419 171.019 171.145 151.147 166.495 161.755 185.991 129.22 194.902 209.425 145.659 144.695 150.478 161.592 184.604 212.241 214.633 206.691 189.658 180.836 phenyl sulfate 78661.926 99967.267 80115.393 68071.044 13741.73 15527.682 14851.052 7918.194 57239.659 58070.557 39205.513 26719.693 16896.04 19166.059 25457.498 41800.475 16219.97 25909.318 21824.87 72339.564 85179.29 69775.971 65987.012 67685.148 90005.961 92471.972 95642.972 37309.738 35920.388 27656.48 39720.557 36705.398 36916.997 30539.153 12594.992 105359.637 110835.09 72546.21 45544.594 59819.412 39511.97 28097.328 75927.395 153678.37 123675.86 78308.164 40917.244 70820.681 44284.713 18476.948 19390.613 26486.763 24717.373 20604.896 110314.907 114072.497 79503.811 25883.618 69585.009 81076.984 30889.916 6558.946 9432.188 10634.317 8762.039 12990.672 14546.746 10801.623 27497.626 24320.041 45150.965 46857.908 12532.476 54526.837 63314.615 51064.441 4-Ethylphenyl sulfate 0.006 0.006 0.006 0.006 1.041 1.268 1.847 0.122 3.681 6.051 4.832 1.73 1.384 2.903 3.966 1.106 0.511 2.345 1.686 1.107 1.337 1.676 0.006 1.358 2.654 2.108 7.411 3.32 2.719 4.867 1.548 2.495 0.451 0.723 0.006 0.012 2.329 2.772 33.591 29.822 22.609 5.184 0.821 6.648 5.75 0.312 164.769 177.819 116.76 46.018 2.488 2.015 0.166 0.32 1.768 2.063 2.284 0.339 1.161 1.51 5.269 0.006 1.512 0.732 0.006 0.006 0.006 0.006 0.006 0.415 3.4 3.558 7.462 14.392 12.211 12.819 Putrescine 874819.196 805408.759 841345.209 880486.433 817335.1 889201.047 980417.124 708070.303 835333.188 763633.588 933940.235 733786.784 748376.937 858963.681 792781.153 837939.771 820053.392 809024.596 925467.95 869142.286 783908.934 912621.453 836110.813 814272.141 746437.584 806798.226 929652.463 799026.226 693559.086 787448.894 790516.744 739199.923 774223.623 778299.612 346019.1325 752107.141 784945.057 941439.55 919767.27 768691.513 819098.243 1199749.553 745584.223 692038.265 1044810.932 950936.198 901344.014 1006032.365 824598.144 787944.095 736764.462 836452.556 857143.337 866889.061 887698.852 718987.75 949835.413 1009487.383 904329.854 867771.439 903900.85 967398.42 891413.947 1053837.643 861450.364 742981.066 864879.716 951257.603 819297.983 790274.275 930783.755 890422.907 784028.147 907683.575 942169.555 812538.297 5-Aminopentanoic acid 16452.916 16484.289 16389.409 29203.681 25191.433 25674.608 24134.47 21839.138 20632.535 25017.494 16602.669 25634.389 21890.395 18355.186 17395.738 27367.85 24982.796 27567.906 25805.527 20528.345 24490.878 21551.464 20017.509 25165.945 26241.229 22345.604 18572.506 20116.561 25801.066 17800.287 25862.387 19656.092 15506.877 21957.139 20413.229 19719.385 22533.202 23088.327 17726.274 25378.198 25184.6 18148.965 24182.971 19555.251 20102.626 26161.89 22465.72 24396.045 27461.175 23144.491 21088.765 22054.619 23501.339 19559.378 21245.261 22193.246 25088.101 21872.73 28815.953 20264.894 20474.859 18681.594 20872.536 25466.293 20886.092 22800.23 17154.969 21278.6 18366.058 25414.93 22789.118 18352.841 20478.47 31145.009 35854.774 17780.504 N-Acetylcadaverine 182.184 181.592 179.212 147.765 170.946 182.192 164.518 157.78 168.522 180.51 180.015 154.479 186.403 160.327 130.276 164.337 153.495 151.908 181.854 164.746 170.658 166.078 152.387 166.859 143.96 174.449 173.629 153.981 166.63 176.092 166.456 175.601 168.87 167.29 156.37 173.926 174.632 159.851 188.268 42.775 149.862 32.46 168.641 170.736 184.207 154.566 170.449 207.433 185.587 188.432 137.751 163.802 163.032 157.566 182.678 157.79 173.106 195.287 193.766 182.87 191.211 160.26 147.887 177.083 180.191 176.809 176.102 163.07 158.951 182.443 177.838 198.587 185.06 190.133 181.405 171.454 Acetylcholine 1385.128 1958.525 1741.922 2404.348 1793.167 2169.683 1896.999 1737.112 1243.43 1274.89 1633.23 1018.254 1228.956 1548.145 1524.416 1102.397 1143.332 1527.011 1277.769 1196.705 1726.722 1109.612 1737.439 1021.415 1161.25 1081.868 1392.172 1801.385 1478.801 1387.47 1252.393 952.907 1200.711 1344.67 1495.51 1658.445 1782.668 1747.483 1274.873 1789.353 1622.429 1383.955 1505.605 1301.461 2083.876 1763.782 1761.961 1884.13 1635.589 1905.771 1948.094 1604.411 1846.458 1644.333 1547.339 1481.22 1833.898 1790.004 1420.393 1402.951 1625.983 1689.051 1553.492 1538.255 1814.455 1514.437 1469.64 2023.725 2118.115 1241.997 1409.801 1543.274 1009.04 1736.686 2037.448 1527.673 spermidine 239.153 430.628 186.685 228.543 165.277 308.729 166.681 159.425 170.799 237.966 204.97 176.752 106.344 142.896 106.006 121.154 121.839 201.31 100.103 161.715 158.943 101.781 198.053 106.268 125.582 136.738 162.679 142.8 212.204 120.748 158.249 195.512 190.218 119.617 181.013 182.431 195.28 125.805 122.805 209.875 111.263 143.449 124.021 142.687 140.732 145.337 156.489 200.008 140.569 151.584 155.675 229.955 176.694 124.533 228.275 305.178 290.944 206.629 208.299 170.39 201.106 127.716 112.222 142.061 121.391 127.589 165.97 193.868 121.707 199.796 115.711 124.161 155.152 199.493 243.611 113.301 N-acetyl-aspartic acid 293.467 1010.478 407.944 401.894 297.517 354.471 245.402 196.654 99.709 233.67 283.97 76.03 319.368 243.043 387.691 230.342 307.989 246.221 245.223 114.977 389.554 124.712 268.19 80.459 162.811 170.61 286.743 274.89 253.149 84.203 219.56 16.683 8.3415 169.434 143.475 213.025 544.704 282.697 44.091 179.901 296.467 102.407 152.123 394.826 203.326 189.298 378.474 643.417 482.558 464.837 225.328 196.031 247.345 172.76 633.844 691.709 728.841 257.207 185.001 143.453 130.097 427.282 354.316 369.588 538.52 474.707 522.121 504.859 622.025 65.371 171.816 38.821 8.3415 272.212 434.831 275.073 spermine 127.427 171.226 113.044 108.983 111.097 98.136 99.379 90.198 62.455 129.192 76.641 78.499 52.352 86.51 87.137 61.639 52.02 79.947 67.016 86.021 104.055 103.905 90.735 90.294 94.984 113.735 104.934 49.26 157.547 127.806 146.251 106.527 128.818 95.886 83.148 42.767 96.125 72.417 136.535 136.302 55.187 100.587 51.561 105.132 64.189 66.617 123.96 71.776 164.347 44.503 42.489 95.663 136.758 96.34 115.616 171.881 263.775 82.825 101.314 87.065 104.826 77.519 39.384 78.931 107.502 177.977 125.087 170.598 133.906 96.696 132.379 138.845 149.509 85.937 74.095 71.527 3-Hydroxypropionic acid 8719.084 15475.802 8052.659 10112.457 4271.546 4284.024 4734.691 6582.561 9336.958 15852.468 6777.97 10593.01 3957.658 5688.508 4682.193 4778.599 7215.627 5731.059 6515.409 8456.251 12196.688 6816.408 6175.594 8542.816 9010.813 4425.482 6250.315 13390.876 8373.473 9423.104 5441.965 4957.571 5839.884 5415.841 7336.333 7910.792 10467.614 10131.704 8863.864 10365.102 7768.474 6374.96 7999.452 9124.06 6872.233 18089.594 8623.375 8033.847 6435.52 8340.338 7219.175 4970.763 5932.867 4996.754 10042.883 7562.658 6386.684 9415.452 7752.234 7520.083 7256.819 7145.243 6746.491 4458.912 5138.749 11066.51 6989.517 8783.438 7250.424 4050.8 5898.345 7025.315 5994.736 10712.818 9469.548 6941.34 Acetylglycine 4006.46 4984.752 4802.98 9223.967 3434.173 4361.198 8725.439 3645.717 5428.066 3828.089 3028.342 3524.15 2883.586 3342.569 6559.701 3441.005 3520.502 3342.807 4128.072 1742.153 1806.499 1198.711 4213.474 2129.937 3175.013 3780.035 3376.27 3927.936 4060.377 2443.767 2689.615 2537.623 3493.993 5157.064 7733.656 4811.528 3652.989 5141.273 3767.752 5354.46 5723.612 6046.415 2796.582 1483.705 3810.996 4741.926 7168.592 3429.987 3335.073 5314.92 4877.829 3437.336 4425.606 3424.356 5520.811 3111.233 4022.59 4287.82 2813.31 3025.493 4245.49 4669.031 5513.472 3704.073 6644.55 3072.241 2566.188 5002.972 4180.198 3807.596 3205.815 3082.2 2511.853 4408.79 5045.523 4764.336 Succinic acid 4443.35 18863.964 3848.078 3684.539 3756.319 7038.413 3148.444 2207.134 3283.121 10789.309 2804.205 4008.95 3494.137 6909.827 3207.293 3208.096 3703.203 4139.335 2862.42 3677.245 4300.811 2925.268 3008.797 3240.367 3247.012 2291.524 1532.939 5632.128 7146.181 4396.212 3258.992 3185.597 5482.192 3287.323 3593.782 3274.691 5623.381 2272.845 3835.293 6920.727 3228.155 3410.949 4214.942 6722.631 3019.153 4540.399 3910.74 7235.268 2629.649 3387.329 2732.203 5404.802 3339.024 2650.74 5449.345 7981.012 4645.431 6823.64 6405.966 4458.799 2962.416 4127.17 5282.397 2628.206 4104.768 6706.179 4753.727 4162.675 4152.789 3802.374 3476.228 3636.753 3296.262 3505.82 6884.143 3613.588 Glutaric acid 798.752 2526.732 1068.245 1554.031 1047.306 2073.382 1610.507 1159.016 954.002 1916.241 1049.267 930.025 1359.419 2082.616 1246.584 1012.888 1003.217 1233.168 1004.291 1127.434 1486.237 982.661 1223.558 654.718 1570.875 1602.783 614.378 2023.358 4394.009 2661.503 1748.574 1309.297 2712.018 1978.342 1698.886 1371.411 2704.165 1498.659 989.718 2143.662 1115.08 804.902 687.329 1486.747 1250.627 279.318 1347.178 2364.613 1174.408 1262.954 1522.342 2000.545 1165.563 1238.726 1349.68 2936.787 1421.862 844.581 1449.138 756.524 674.717 1336.199 2137.402 1808.579 1206.186 1117.91 1490.729 1106.619 1114.027 1456.868 2085.593 1350.894 901.627 1419.223 2497.09 1078.79 dopamine-4-sulfate 32.46 64.556 80.102 44.928 42.439 45.615 61.888 25.721 56.672 75.239 42.823 26.463 32.81 82.937 52.84 26.088 29.366 61.22 49.07 52.718 67.494 64.917 29.956 32.513 51.278 58.93 21.247 19.516 21.272 39.964 31.505 16.58 22.716 48.899 20.005 39.983 62.842 63.851 41.851 34.62 45.961 30.331 51.952 81.819 106.808 16.535 31.923 80.635 44.323 34.95 41.531 49.143 61.53 32.819 59.478 69.764 85.177 40.429 30.116 46.774 47.51 37.617 44.887 57.481 25.376 47.783 57.449 66.827 63.839 25.417 43.08 20.483 31.62 40.185 18.826 58.576 Hippuric acid 261.776 502.782 286.471 869.979 3567.508 4501.464 1503.256 1940.773 1544.905 2235.036 579.092 1352.163 703.59 1044.788 378.031 2830.371 2409.439 2485.439 984.065 1717.83 2159.018 985.023 7064.81 8606.329 16691.842 10019.985 3627.606 1044.565 1609.261 1049.473 9028.804 494.846 799.739 538.857 1076.374 479.251 761.027 376.667 1470.1 2208.275 1394.576 4047.784 1853.418 2491.502 566.384 2636.643 4180.597 6527.733 1989.618 3514.577 2605.34 3281.783 1539.679 5191.348 993.147 1242.531 774.621 879.444 949.45 681.269 3649.182 1847.916 817.652 351.608 1360.947 476.127 399.38 350.035 3130.332 521.364 920.103 949.158 2728.473 2276.152 2865.504 1261.246 Enterolactone 11.146 8.782 14.535 12.64 6.442 12.994 7.192 12.061 10.086 11.654 9.267 7.345 6.641 5.576 6.117 5.873 4.012 8.35 6.959 3.539 9.181 4.397 9.833 5.977 10.319 5.17 4.412 13.368 15.516 11.878 14.081 3.684 6.499 5.081 5.851 8.59 9.299 6.195 6.81 5.054 5.268 7.299 8.313 10.433 9.917 5.857 5.263 9.101 10.598 8.891 7.768 9.072 7.834 6.854 8.721 8.449 7.95 9.396 7.584 7.162 9.384 8.18 8.335 8.306 7.621 7.548 11.027 12.014 18.762 4.292 11.512 5.982 4.531 9.454 11.632 16.756 Tryptophan 110671.597 107414.87 81148.683 97654.888 66299.187 93505.248 4502204.19 65715.393 106508.675 99875.139 61805.21 94718.842 75937.698 70964.476 89551.013 68477.987 95950.949 85616.362 84902.69 99072.033 97622.764 77445.204 94571.217 90074.588 83912.856 101057.957 89936.155 88950.676 86941.346 79174.83 103069.269 63239.983 70172.66 59609.23 85191.173 90610.751 88978.815 94856.419 79786.267 88126.914 6472243.468 92280.65 102965.189 85525.718 85342.848 109381.914 81094.883 95084.118 72832.477 82901.38 93414.616 70933.581 86527.529 92739.075 107361.393 80016.092 100114.779 117112.205 104676.587 86776.409 121120.239 98046.148 87395.031 101711.599 87435.078 107611.827 103699.696 102394.236 121016.084 92459.567 74469.191 82954.122 69616.129 100918.312 102235.651 86073.095 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG 1,5-Anhydrosorbitol C07326 Phenylethylamine C05332 Benzoic acid C00539 Phenylacetic acid C07086 Salicylic acid C00805 Urocanic acid C00785 Imidazolepropionic acid C20522 Indole-3-carboxaldehyde C08493 3-Hydroxyanthranilic acid C00632 Phenyllactic acid 0 Oleoylethanolamide 0 Stearoylethanolamide 0 Indole-3-acetic acid C00954 Serotonin C00780 Bilirubin C00486 3-(3-Hydroxyphenyl)-3-hydroxypropanoic acid 0 Biliverdin C00500 4-hydroxyphenyllactate C03672 p-Cresol sulfate 0 kynurenic acid C01717 Indole-3-propionic acid 0 Indole-3-methyl acetate 0 2-Hydroxy Hippuric Acid C07588 dopa C00355 Sphinganine C00836 Sphinganine 1-phosphate C01120 Sphingosine C00319 3-Indolebutyric acid C11284 Sphingosine 1-phosphate C06124 Cholesterol sulfate C18043 Xanthurenic acid C02470 5-Methoxyindoleacetate C05660 Cinnamoylglycine 0 kynurenine C00328 indoxyl sulfate 0 3-Hydroxykynurenine C02794 Ascorbic acid 0 N-Acetyltryptophan 0 Phenylacetylglutamine(PAGln) C04148 p-Cresol glucuronide 0 Vanillic acid C06672 Homovanillic acid sulfate 0 Iodide C00708 phenyl sulfate C02180 4-Ethylphenyl sulfate 0 Putrescine C00134 5-Aminopentanoic acid C00431 N-Acetylcadaverine 0 Acetylcholine 0 spermidine C00315 N-acetyl-aspartic acid C01042 spermine C00750 3-Hydroxypropionic acid C01013 Acetylglycine 0 Succinic acid C00042 Glutaric acid 0 dopamine-4-sulfate C13691 Hippuric acid C01586 Enterolactone C18165 Tryptophan C00078 METABOLITES_END #END