#METABOLOMICS WORKBENCH juliehaines_20210415_112602 DATATRACK_ID:2578 STUDY_ID:ST001747 ANALYSIS_ID:AN002843 PROJECT_ID:PR001119 VERSION 1 CREATED_ON April 20, 2021, 4:07 pm #PROJECT PR:PROJECT_TITLE Lung metabolomics after ischemic acute kidney injury reveals increased oxidative PR:PROJECT_TITLE stress, altered energy production, and ATP depletion PR:PROJECT_SUMMARY Acute kidney injury (AKI) is a complex disease associated with increased PR:PROJECT_SUMMARY mortality that may be due to deleterious distant organ effects. AKI associated PR:PROJECT_SUMMARY with respiratory complications, in particular, has a poor outcome. In murine PR:PROJECT_SUMMARY models, AKI is characterized by increased circulating cytokines, lung chemokine PR:PROJECT_SUMMARY upregulation, and neutrophilic infiltration, similar to other causes of indirect PR:PROJECT_SUMMARY acute lung injury (ALI)(e.g., sepsis). Many causes of lung inflammation are PR:PROJECT_SUMMARY associated with a lung metabolic profile characterized by increased oxidative PR:PROJECT_SUMMARY stress, a shift towards the use of other forms of energy production, and/or a PR:PROJECT_SUMMARY depleted energy state. To our knowledge, there are no studies that have PR:PROJECT_SUMMARY evaluated pulmonary energy production and metabolism after AKI. We hypothesized PR:PROJECT_SUMMARY that based on the parallels between inflammatory acute lung injury and PR:PROJECT_SUMMARY AKI-mediated lung injury, a similar metabolic profile would be observed. Lung PR:PROJECT_SUMMARY metabolomics and ATP levels were assessed 4 hours, 24 hours, and 7 days after PR:PROJECT_SUMMARY ischemic AKI in mice. Numerous novel findings regarding the effect of AKI on the PR:PROJECT_SUMMARY lung were observed including 1) increased oxidative stress, 2) a shift toward PR:PROJECT_SUMMARY alternate methods of energy production, and 3) depleted levels of ATP. The PR:PROJECT_SUMMARY findings in this report bring to light novel characteristics of AKI-mediated PR:PROJECT_SUMMARY lung injury and provide new leads into the mechanisms by which AKI in patients PR:PROJECT_SUMMARY predisposes to pulmonary complications. PR:INSTITUTE University of Colorado Anschutz Medical Campus PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303 PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE Lung metabolomics after ischemic acute kidney injury reveals increased oxidative ST:STUDY_TITLE stress, altered energy production, and ATP depletion ST:STUDY_SUMMARY Acute kidney injury (AKI) is a complex disease associated with increased ST:STUDY_SUMMARY mortality that may be due to deleterious distant organ effects. AKI associated ST:STUDY_SUMMARY with respiratory complications, in particular, has a poor outcome. In murine ST:STUDY_SUMMARY models, AKI is characterized by increased circulating cytokines, lung chemokine ST:STUDY_SUMMARY upregulation, and neutrophilic infiltration, similar to other causes of indirect ST:STUDY_SUMMARY acute lung injury (ALI)(e.g., sepsis). Many causes of lung inflammation are ST:STUDY_SUMMARY associated with a lung metabolic profile characterized by increased oxidative ST:STUDY_SUMMARY stress, a shift towards the use of other forms of energy production, and/or a ST:STUDY_SUMMARY depleted energy state. To our knowledge, there are no studies that have ST:STUDY_SUMMARY evaluated pulmonary energy production and metabolism after AKI. We hypothesized ST:STUDY_SUMMARY that based on the parallels between inflammatory acute lung injury and ST:STUDY_SUMMARY AKI-mediated lung injury, a similar metabolic profile would be observed. Lung ST:STUDY_SUMMARY metabolomics and ATP levels were assessed 4 hours, 24 hours, and 7 days after ST:STUDY_SUMMARY ischemic AKI in mice. Numerous novel findings regarding the effect of AKI on the ST:STUDY_SUMMARY lung were observed including 1) increased oxidative stress, 2) a shift toward ST:STUDY_SUMMARY alternate methods of energy production, and 3) depleted levels of ATP. The ST:STUDY_SUMMARY findings in this report bring to light novel characteristics of AKI-mediated ST:STUDY_SUMMARY lung injury and provide new leads into the mechanisms by which AKI in patients ST:STUDY_SUMMARY predisposes to pulmonary complications. ST:INSTITUTE University of Colorado Anschutz Medical Campus ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303 ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus SU:TAXONOMY_ID 10090 #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 - 491 group:sham | time point:7d RAW_FILE_NAME=491 SUBJECT_SAMPLE_FACTORS - 493 group:sham | time point:7d RAW_FILE_NAME=493 SUBJECT_SAMPLE_FACTORS - 495 group:sham | time point:7d RAW_FILE_NAME=495 SUBJECT_SAMPLE_FACTORS - 497 group:sham | time point:7d RAW_FILE_NAME=497 SUBJECT_SAMPLE_FACTORS - 499 group:sham | time point:7d RAW_FILE_NAME=499 SUBJECT_SAMPLE_FACTORS - 502 group:sham | time point:7d RAW_FILE_NAME=502 SUBJECT_SAMPLE_FACTORS - 504 group:sham | time point:7d RAW_FILE_NAME=504 SUBJECT_SAMPLE_FACTORS - 508 group:sham | time point:7d RAW_FILE_NAME=508 SUBJECT_SAMPLE_FACTORS - 510 group:sham | time point:7d RAW_FILE_NAME=510 SUBJECT_SAMPLE_FACTORS - 496 group:AKI | time point:7d RAW_FILE_NAME=496 SUBJECT_SAMPLE_FACTORS - 498 group:AKI | time point:7d RAW_FILE_NAME=498 SUBJECT_SAMPLE_FACTORS - 500 group:AKI | time point:7d RAW_FILE_NAME=500 SUBJECT_SAMPLE_FACTORS - 501 group:AKI | time point:7d RAW_FILE_NAME=501 SUBJECT_SAMPLE_FACTORS - 503 group:AKI | time point:7d RAW_FILE_NAME=503 SUBJECT_SAMPLE_FACTORS - 505 group:AKI | time point:7d RAW_FILE_NAME=505 SUBJECT_SAMPLE_FACTORS - 512 group:sham | time point:4h RAW_FILE_NAME=512 SUBJECT_SAMPLE_FACTORS - 514 group:sham | time point:4h RAW_FILE_NAME=514 SUBJECT_SAMPLE_FACTORS - 516 group:sham | time point:4h RAW_FILE_NAME=516 SUBJECT_SAMPLE_FACTORS - 518 group:sham | time point:4h RAW_FILE_NAME=518 SUBJECT_SAMPLE_FACTORS - 520 group:sham | time point:4h RAW_FILE_NAME=520 SUBJECT_SAMPLE_FACTORS - 536 group:sham | time point:4h RAW_FILE_NAME=536 SUBJECT_SAMPLE_FACTORS - 538 group:sham | time point:4h RAW_FILE_NAME=538 SUBJECT_SAMPLE_FACTORS - 540 group:sham | time point:4h RAW_FILE_NAME=540 SUBJECT_SAMPLE_FACTORS - 542 group:sham | time point:4h RAW_FILE_NAME=542 SUBJECT_SAMPLE_FACTORS - 544 group:sham | time point:4h RAW_FILE_NAME=544 SUBJECT_SAMPLE_FACTORS - 511 group:AKI | time point:4h RAW_FILE_NAME=511 SUBJECT_SAMPLE_FACTORS - 513 group:AKI | time point:4h RAW_FILE_NAME=513 SUBJECT_SAMPLE_FACTORS - 515 group:AKI | time point:4h RAW_FILE_NAME=515 SUBJECT_SAMPLE_FACTORS - 517 group:AKI | time point:4h RAW_FILE_NAME=517 SUBJECT_SAMPLE_FACTORS - 519 group:AKI | time point:4h RAW_FILE_NAME=519 SUBJECT_SAMPLE_FACTORS - 537 group:AKI | time point:4h RAW_FILE_NAME=537 SUBJECT_SAMPLE_FACTORS - 539 group:AKI | time point:4h RAW_FILE_NAME=539 SUBJECT_SAMPLE_FACTORS - 541 group:AKI | time point:4h RAW_FILE_NAME=541 SUBJECT_SAMPLE_FACTORS - 543 group:AKI | time point:4h RAW_FILE_NAME=543 SUBJECT_SAMPLE_FACTORS - 545 group:AKI | time point:4h RAW_FILE_NAME=545 SUBJECT_SAMPLE_FACTORS - 521 group:sham | time point:24h RAW_FILE_NAME=521 SUBJECT_SAMPLE_FACTORS - 524 group:sham | time point:24h RAW_FILE_NAME=524 SUBJECT_SAMPLE_FACTORS - 527 group:sham | time point:24h RAW_FILE_NAME=527 SUBJECT_SAMPLE_FACTORS - 530 group:sham | time point:24h RAW_FILE_NAME=530 SUBJECT_SAMPLE_FACTORS - 533 group:sham | time point:24h RAW_FILE_NAME=533 SUBJECT_SAMPLE_FACTORS - 548 group:sham | time point:24h RAW_FILE_NAME=548 SUBJECT_SAMPLE_FACTORS - 551 group:sham | time point:24h RAW_FILE_NAME=551 SUBJECT_SAMPLE_FACTORS - 554 group:sham | time point:24h RAW_FILE_NAME=554 SUBJECT_SAMPLE_FACTORS - 557 group:sham | time point:24h RAW_FILE_NAME=557 SUBJECT_SAMPLE_FACTORS - 560 group:sham | time point:24h RAW_FILE_NAME=560 SUBJECT_SAMPLE_FACTORS - 522 group:AKI | time point:24h RAW_FILE_NAME=522 SUBJECT_SAMPLE_FACTORS - 525 group:AKI | time point:24h RAW_FILE_NAME=525 SUBJECT_SAMPLE_FACTORS - 528 group:AKI | time point:24h RAW_FILE_NAME=528 SUBJECT_SAMPLE_FACTORS - 531 group:AKI | time point:24h RAW_FILE_NAME=531 SUBJECT_SAMPLE_FACTORS - 534 group:AKI | time point:24h RAW_FILE_NAME=534 SUBJECT_SAMPLE_FACTORS - 546 group:AKI | time point:24h RAW_FILE_NAME=546 SUBJECT_SAMPLE_FACTORS - 549 group:AKI | time point:24h RAW_FILE_NAME=549 SUBJECT_SAMPLE_FACTORS - 552 group:AKI | time point:24h RAW_FILE_NAME=552 SUBJECT_SAMPLE_FACTORS - 555 group:AKI | time point:24h RAW_FILE_NAME=555 SUBJECT_SAMPLE_FACTORS - 558 group:AKI | time point:24h RAW_FILE_NAME=558 SUBJECT_SAMPLE_FACTORS - 523 group:normal | time point:24h RAW_FILE_NAME=523 SUBJECT_SAMPLE_FACTORS - 526 group:normal | time point:24h RAW_FILE_NAME=526 SUBJECT_SAMPLE_FACTORS - 529 group:normal | time point:24h RAW_FILE_NAME=529 SUBJECT_SAMPLE_FACTORS - 532 group:normal | time point:24h RAW_FILE_NAME=532 SUBJECT_SAMPLE_FACTORS - 535 group:normal | time point:24h RAW_FILE_NAME=535 SUBJECT_SAMPLE_FACTORS - 547 group:normal | time point:24h RAW_FILE_NAME=547 SUBJECT_SAMPLE_FACTORS - 550 group:normal | time point:24h RAW_FILE_NAME=550 SUBJECT_SAMPLE_FACTORS - 553 group:normal | time point:24h RAW_FILE_NAME=553 SUBJECT_SAMPLE_FACTORS - 556 group:normal | time point:24h RAW_FILE_NAME=556 SUBJECT_SAMPLE_FACTORS - 559 group:normal | time point:24h RAW_FILE_NAME=559 #COLLECTION CO:COLLECTION_SUMMARY Adult (8-10 week-old), male C57B/6 mice (Jackson Laboratories, Bar Harbor, ME), CO:COLLECTION_SUMMARY weighing between 20-25g were used. They were maintained on a standard diet and CO:COLLECTION_SUMMARY water was freely available. All experiments were conducted in adherence to the CO:COLLECTION_SUMMARY National Institutes of Health Guide for the Care and Use of Laboratory Animals. CO:COLLECTION_SUMMARY The animal protocol was approved by the Animal Care and Use Committee of the CO:COLLECTION_SUMMARY University of Colorado, Denver. Surgical Protocol. To induce ischemic AKI (29), CO:COLLECTION_SUMMARY mice were anesthetized with intraperitoneal avertin (2,2,2-tribromoethanol; CO:COLLECTION_SUMMARY Sigma Aldrich, Milwaukee, WI), a laparotomy was performed, and both renal CO:COLLECTION_SUMMARY pedicles were clamped for 22 minutes. Mice received 500 µl saline with buprenex CO:COLLECTION_SUMMARY subcutaneous injection preceding surgery and 500 µl saline was administered by CO:COLLECTION_SUMMARY subcutaneous injection daily after surgery. The sham procedure is similar in all CO:COLLECTION_SUMMARY respects – including laparotomy - except that renal pedicle clamping is not CO:COLLECTION_SUMMARY performed. Collection and preparation of plasma and lung samples. Blood was CO:COLLECTION_SUMMARY obtained via cardiac puncture and centrifuged at 3000g at 4°C for ten minutes; CO:COLLECTION_SUMMARY plasma was collected and centrifuged a second time at 3000g for one minute. The CO:COLLECTION_SUMMARY lungs were collected, weighed, snap frozen in liquid nitrogen and stored at CO:COLLECTION_SUMMARY -80°C. In this experiment, lung, heart, kidney and liver were all rapidly CO:COLLECTION_SUMMARY collected and snap frozen for future metabolomics assessment (19); in order to CO:COLLECTION_SUMMARY limit time to freezing (and potential changes in metabolic phenotype due to CO:COLLECTION_SUMMARY death) no additional processing of tissue occurred and organs were not perfused CO:COLLECTION_SUMMARY prior to collection. CO:SAMPLE_TYPE Lung #TREATMENT TR:TREATMENT_SUMMARY To induce ischemic AKI (29), mice were anesthetized with intraperitoneal avertin TR:TREATMENT_SUMMARY (2,2,2-tribromoethanol; Sigma Aldrich, Milwaukee, WI), a laparotomy was TR:TREATMENT_SUMMARY performed, and both renal pedicles were clamped for 22 minutes. Mice received TR:TREATMENT_SUMMARY 500 µl saline with buprenex subcutaneous injection preceding surgery and 500 TR:TREATMENT_SUMMARY µl saline was administered by subcutaneous injection daily after surgery. The TR:TREATMENT_SUMMARY sham procedure is similar in all respects – including laparotomy - except that TR:TREATMENT_SUMMARY renal pedicle clamping is not performed. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Metabolomics analyses. Frozen lung tissue was milled with mortar and pestle in SP:SAMPLEPREP_SUMMARY the presence of liquid nitrogen and weighed to the nearest 0.1 mg. At a tissue SP:SAMPLEPREP_SUMMARY concentration of 40 mg/mL, the samples were extracted in ice-cold SP:SAMPLEPREP_SUMMARY lysis/extraction buffer (5:3:2 MeOH:MeCN:water v/v/v) followed by agitation at SP:SAMPLEPREP_SUMMARY 4°C for 30 minutes and centrifugation at 18,213 g for 10 minutes at 4°C. The SP:SAMPLEPREP_SUMMARY supernatants (10 uL per injection) were immediately analyzed by UHPLC-MS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY 10 μl of tissue extracts were injected into a UHPLC system (Ultimate 3000, CH:CHROMATOGRAPHY_SUMMARY Thermo, San Jose, CA, USA) and separated through a 3 min isocratic elution on a CH:CHROMATOGRAPHY_SUMMARY Kinetex XB-C18 column (150 × 2.1 mm i.d., 1.7 μm particle size – Phenomenex, CH:CHROMATOGRAPHY_SUMMARY Torrance, CA, USA) at 250 μl/min (mobile phase: 5% acetonitrile, 95% 18 mΩ CH:CHROMATOGRAPHY_SUMMARY H2O, 0.1% formic acid; column temperature: 25°C). CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Phenomenex Kinetex C18 (150 x 2.1mm, 1.7 um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_COMMENTS The UHPLC system was coupled online with a QExactive mass spectrometer (Thermo, MS:MS_COMMENTS San Jose, CA, USA), scanning in Full MS mode (2 μscans) at 70,000 resolution MS:MS_COMMENTS from 60-900 m/z, with 4 kV spray voltage, 15 sheath gas and 5 auxiliary gas, MS:MS_COMMENTS operated in positive ion mode. Calibration was performed before each analysis MS:MS_COMMENTS using a positive calibration mix (Piercenet – Thermo Fisher, Rockford, IL, MS:MS_COMMENTS USA). Limits of detection (LOD) were characterized by determining the smallest MS:MS_COMMENTS injected amino acid amount required to provide a signal to noise (S/N) ratio MS:MS_COMMENTS greater than three using < 5 ppm error on the accurate intact mass. Based on a MS:MS_COMMENTS conservative definition for Limit of Quantitation (LOQ), these values were MS:MS_COMMENTS calculated to be three fold higher than determined LODs. MS data acquired from MS:MS_COMMENTS the QExactive was converted from .raw file format to.mzXML format using MS:MS_COMMENTS MassMatrix (Cleveland, OH, USA). Amino acid assignments were performed using MS:MS_COMMENTS MAVEN (Princeton, NJ, USA). The MAVEN software platform provides tools for peak MS:MS_COMMENTS picking, feature detection and metabolite assignment against the KEGG pathway MS:MS_COMMENTS database. Assignments were further confirmed using a process for chemical MS:MS_COMMENTS formula determination using isotopic patterns and accurate intact mass (Clasquin MS:MS_COMMENTS et al. 2012). Analyte retention times were confirmed by comparison with external MS:MS_COMMENTS standard retention times, as indicated above. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 491 493 495 497 499 502 504 508 510 496 498 500 501 503 505 512 514 516 518 520 536 538 540 542 544 511 513 515 517 519 537 539 541 543 545 521 524 527 530 533 548 551 554 557 560 522 525 528 531 534 546 549 552 555 558 523 526 529 532 535 547 550 553 556 559 Factors group:sham | time point:7d group:sham | time point:7d group:sham | time point:7d group:sham | time point:7d group:sham | time point:7d group:sham | time point:7d group:sham | time point:7d group:sham | time point:7d group:sham | time point:7d group:AKI | time point:7d group:AKI | time point:7d group:AKI | time point:7d group:AKI | time point:7d group:AKI | time point:7d group:AKI | time point:7d group:sham | time point:4h group:sham | time point:4h group:sham | time point:4h group:sham | time point:4h group:sham | time point:4h group:sham | time point:4h group:sham | time point:4h group:sham | time point:4h group:sham | time point:4h group:sham | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:AKI | time point:4h group:sham | time point:24h group:sham | time point:24h group:sham | time point:24h group:sham | time point:24h group:sham | time point:24h group:sham | time point:24h group:sham | time point:24h group:sham | time point:24h group:sham | time point:24h group:sham | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:AKI | time point:24h group:normal | time point:24h group:normal | time point:24h group:normal | time point:24h group:normal | time point:24h group:normal | time point:24h group:normal | time point:24h group:normal | time point:24h group:normal | time point:24h group:normal | time point:24h group:normal | time point:24h AMP 17565380.00 14939010.00 7274248.00 17898160.00 9933109.00 14334820.00 13899870.00 15793740.00 11550670.00 21972930.00 17913180.00 15428330.00 13581860.00 14193450.00 10941450.00 13316420.00 13890830.00 10032720.00 13437660.00 7969386.00 22263570.00 11172840.00 15385740.00 15666530.00 19068350.00 11794760.00 13288680.00 15203640.00 13228900.00 12047390.00 17699630.00 18565940.00 15689060.00 13363040.00 11277280.00 12640510.00 9317463.00 17299830.00 14292860.00 19823820.00 13361940.00 8091054.00 10217040.00 10593960.00 15206500.00 11175650.00 10698820.00 12287700.00 12953870.00 11480700.00 9085429.00 11073280.00 12005730.00 13943040.00 11658460.00 1.15E+07 1.73E+07 1.66E+07 1.24E+07 1.33E+07 1.04E+07 1.28E+07 1.33E+07 1.36E+07 1.45E+07 (S)(+)-Allantoin 268128.00 440978.60 411956.00 447580.60 312665.90 413350.70 543579.60 256141.40 385093.20 1001929.00 666935.90 1037722.00 1362737.00 433004.90 1408093.00 782525.20 828088.00 1276868.00 981718.90 831097.20 570667.50 805595.60 756270.80 618813.80 494987.80 1761422.00 3184243.00 1735487.00 2105974.00 3182007.00 2124082.00 2769798.00 2187576.00 1793871.00 1499516.00 271389.70 1461407.00 315319.30 340485.00 363892.70 184333.20 326477.80 489667.90 170131.50 396453.90 3806222.00 6839716.00 9239877.00 6537524.00 5317028.00 6770654.00 3395555.00 7680844.00 5645896.00 8849787.00 3.32E+05 4.39E+05 4.58E+05 5.49E+05 4.31E+05 3.54E+05 2.91E+05 3.29E+05 3.07E+05 4.04E+05 UMP 4396345.00 4484828.00 5655800.00 6000140.00 4620548.00 6971904.00 5613050.00 4979394.00 7139346.00 7611762.00 5757088.00 6073914.00 5951098.00 4272236.00 6588782.00 5832600.00 8047988.00 9290280.00 7333506.00 5901164.00 8292274.00 6082400.00 6952522.00 6018282.00 6795132.00 9895759.00 6011978.00 7831736.00 6380306.00 6099096.00 7517986.00 7766848.00 5696686.00 4924148.00 4422400.00 5001288.00 5422630.00 7202320.00 6164290.00 6516820.00 4119176.00 5262506.00 6556378.00 3152886.00 6603870.00 4087660.00 6445124.00 8050484.00 5676180.00 4074721.00 4965180.00 3535609.00 6000312.00 7144268.00 8234554.00 4.22E+06 5.49E+06 5.57E+06 5.28E+06 4.26E+06 5.62E+06 5.55E+06 4.70E+06 4.53E+06 4.75E+06 Thymine 940952.60 894137.50 890214.00 999348.80 921452.30 960442.20 964735.20 1028507.00 947389.20 760250.40 905197.00 965906.80 935843.80 985258.90 948028.20 1057656.00 1000330.00 916853.60 903277.80 916899.00 1109903.00 991596.20 1124336.00 1040382.00 1330245.00 986023.70 1053578.00 1016204.00 986657.80 966987.30 1018630.00 1165231.00 1138244.00 1104868.00 1052212.00 942791.20 871493.80 959296.60 1040380.00 959273.20 1073929.00 1062910.00 1053283.00 1086488.00 1329668.00 1014855.00 1015584.00 962134.90 1052423.00 1008836.00 1071379.00 965639.60 1071826.00 1053765.00 1098365.00 1.04E+06 1.05E+06 1.03E+06 1.02E+06 9.91E+05 1.03E+06 1.15E+06 1.15E+06 1.15E+06 1.09E+06 Orthophosphate 20632410.00 26029710.00 31390190.00 10433840.00 24151210.00 32860480.00 27731100.00 24224080.00 32907140.00 26100050.00 28018590.00 27365220.00 24234550.00 23160430.00 10881500.00 29148950.00 35604900.00 40615090.00 35082050.00 40179670.00 28733290.00 33477540.00 33279450.00 31954920.00 25032230.00 34436990.00 30193590.00 32200050.00 27545600.00 31612470.00 31439800.00 31376800.00 29351850.00 28194820.00 25655250.00 25358040.00 31130500.00 31426610.00 27401170.00 27317040.00 21353980.00 31138750.00 35106680.00 6536644.00 29050340.00 22013310.00 31448810.00 33684920.00 29058160.00 22057740.00 30229080.00 24182350.00 29915460.00 32692400.00 32459350.00 2.73E+07 2.68E+07 2.71E+07 2.78E+07 2.42E+07 3.36E+07 2.78E+07 2.77E+07 2.57E+07 2.62E+07 Diphosphate 720868.40 1154168.00 1648683.00 1118963.00 1052825.00 1679749.00 1244076.00 994695.30 1632574.00 1199101.00 1409135.00 1363008.00 1019947.00 884639.20 1573006.00 1446208.00 1842804.00 2565610.00 2048374.00 2625492.00 1365455.00 1703777.00 1836039.00 1695136.00 903733.10 1851512.00 1589207.00 1698888.00 1376569.00 1801316.00 1607442.00 1658122.00 1517219.00 1390681.00 1137135.00 1075001.00 1756030.00 1506218.00 1424031.00 1307985.00 818542.60 1623808.00 1936471.00 992512.20 1096666.00 995823.40 1694206.00 1888917.00 1420872.00 952617.70 1658939.00 1132815.00 1567982.00 1731922.00 1771559.00 1.20E+06 1.26E+06 1.29E+06 1.37E+06 1.07E+06 1.75E+06 1.32E+06 1.34E+06 1.05E+06 1.31E+06 D-Glucose 322060.80 334750.50 553185.90 428116.10 350072.20 569040.10 458768.90 305592.60 480174.70 777509.90 562745.90 775241.30 585653.70 428316.70 912329.10 284985.10 557847.10 840799.80 794229.80 448807.50 327871.40 521435.20 507393.30 357115.00 234025.70 492131.70 396576.80 459897.30 321013.80 563465.60 394528.80 379110.80 299640.30 270704.60 210941.90 263929.80 753646.20 538064.80 283649.90 391063.50 186475.50 459112.10 659097.80 178906.20 307621.10 398746.80 767039.70 1105089.00 795630.00 399043.70 743042.20 329494.30 801152.80 729172.80 944839.10 3.85E+05 5.23E+05 2.75E+05 5.92E+05 2.75E+05 6.67E+05 2.79E+05 2.39E+05 2.82E+05 2.83E+05 D-Glucose 6-phosphate 457704.00 770126.60 986585.20 1582337.00 3029075.00 1315334.00 655871.30 921997.20 1495479.00 2326058.00 699598.90 883556.20 782461.00 903144.90 2465425.00 2413075.00 1860342.00 4625070.00 1383182.00 1457188.00 1275774.00 3085313.00 1218726.00 1275091.00 722249.10 2985082.00 861620.40 1263980.00 2148071.00 790954.60 506212.90 1116039.00 1601967.00 1097942.00 0.00 529221.60 4189167.00 2065403.00 2035727.00 1695263.00 575659.10 3555012.00 2271858.00 799388.50 2189451.00 560305.60 860929.20 1451687.00 580230.20 706987.10 3334157.00 651311.20 666001.90 1842441.00 2012830.00 3.78E+06 7.28E+05 9.10E+05 3.41E+06 8.07E+05 2.36E+06 1.39E+06 3.01E+06 2.19E+06 3.17E+06 D-Fructose 6-phosphate 4917755.00 5789520.00 5135658.00 3643550.00 5028957.00 5643524.00 4023119.00 4558126.00 5732854.00 3986484.00 3985918.00 4097446.00 3515512.00 4534988.00 4709316.00 5017388.00 5969760.00 6409538.00 6732736.00 6338864.00 2131407.00 9062177.00 4915398.00 5079956.00 1945373.00 5489638.00 4780646.00 5092503.00 4205844.00 4419538.00 2428874.00 4850152.00 2776183.00 4168011.00 3107610.00 2676704.00 7874376.00 6431506.00 3347773.00 2264779.00 2412043.00 7378368.00 8152462.00 3930584.00 4308070.00 2963173.00 3633846.00 4955124.00 3051764.00 3247293.00 5802426.00 2763704.00 2705473.00 3338882.00 3700775.00 6.05E+06 3.94E+06 3.71E+06 5.61E+06 3.86E+06 8.19E+06 5.52E+06 5.56E+06 4.49E+06 5.94E+06 D-Glyceraldehyde 3-phosphate 677479.60 1114309.00 1791372.00 1245662.00 1091760.00 1802709.00 1443370.00 1123094.00 1773367.00 1155350.00 666371.60 1188142.00 1050388.00 1062191.00 1195938.00 1430181.00 2137577.00 2040357.00 1444452.00 1990250.00 912927.70 2059109.00 1573939.00 1489971.00 661696.90 1806134.00 1295801.00 1477549.00 1064403.00 1440969.00 981025.10 1455036.00 1211071.00 1188947.00 1102031.00 1066095.00 2061220.00 1685818.00 1165044.00 943029.30 683973.40 1680373.00 1912861.00 910629.20 1096490.00 779931.90 1538142.00 1820268.00 1214746.00 730485.00 1461767.00 765396.10 1096417.00 957308.50 1178124.00 1.41E+06 1.34E+06 9.93E+05 1.44E+06 1.42E+06 1.93E+06 1.24E+06 1.26E+06 1.03E+06 1.02E+06 2/3-Phospho-D-glycerate 2898.65 31180.46 33347.43 53996.99 88251.00 171387.30 156267.50 154539.90 158590.30 63183.69 113568.00 106599.30 91550.56 123553.90 232693.20 199816.10 212197.50 428869.30 318439.00 270736.70 498059.00 240723.10 282788.00 288682.80 454018.70 202500.40 179148.80 289494.10 207954.80 248484.60 476090.10 263445.80 331908.10 378281.10 211165.20 375135.80 353535.70 310371.80 504513.90 463978.50 347755.80 401315.20 391918.50 542453.70 283724.50 273047.90 342472.00 379188.50 319561.20 392850.00 174982.40 360347.00 345813.50 283561.40 311517.20 3.37E+05 3.89E+05 5.80E+05 4.52E+05 3.71E+05 2.68E+05 3.82E+05 1.93E+05 5.41E+05 5.20E+05 Lactate 10433200.00 16344800.00 14049760.00 16255160.00 10724680.00 26499830.00 15764850.00 12184780.00 20147220.00 16014940.00 15572160.00 14844180.00 13005440.00 8339572.00 17142900.00 18426660.00 29393790.00 35313410.00 40752350.00 23390870.00 22570600.00 28821180.00 24652460.00 24942320.00 19440580.00 26428320.00 13502120.00 22140590.00 14594160.00 22139720.00 18523020.00 19377000.00 16770440.00 11296720.00 10599980.00 20367300.00 24629440.00 28381620.00 17867670.00 24168940.00 9352347.00 22896030.00 35024890.00 10447400.00 33097020.00 12933990.00 19289550.00 24237410.00 16390550.00 11008720.00 16042630.00 8993843.00 15122640.00 20165350.00 12995220.00 1.87E+07 2.21E+07 1.78E+07 2.61E+07 1.26E+07 3.12E+07 1.07E+07 1.60E+07 1.41E+07 1.38E+07 D-Ribose 134607.00 134998.00 118112.20 117258.60 93929.01 176637.30 164255.60 132967.70 110143.80 388738.40 207274.00 358012.20 402298.20 175873.30 479425.30 146839.20 159619.10 161133.30 140075.70 154368.00 184466.20 180443.50 174235.10 172309.80 161085.70 202951.60 225660.00 177941.10 204823.80 276431.50 258265.60 227651.30 202751.10 193642.30 176577.00 134150.60 285290.90 157033.60 149843.60 162774.40 168731.60 137834.40 178450.80 111403.00 218971.50 326478.40 666515.30 982767.80 818351.20 396366.70 698799.40 282151.00 689851.90 618278.60 913828.60 1.55E+05 1.46E+05 1.34E+05 1.50E+05 1.74E+05 2.25E+05 1.63E+05 1.84E+05 1.89E+05 2.04E+05 Citrate 7616842.00 16200160.00 31190230.00 20416670.00 12492660.00 30959580.00 16529470.00 11434910.00 27584270.00 18851070.00 18502030.00 18892610.00 14988180.00 9457368.00 34740650.00 21560260.00 32387720.00 64941840.00 37864800.00 30822540.00 22610080.00 32414350.00 20829600.00 23972970.00 14503060.00 48207840.00 13998760.00 23880790.00 18341400.00 18984860.00 22344270.00 22359480.00 13351510.00 13923060.00 8137466.00 15668740.00 35784020.00 33217250.00 19467980.00 21214860.00 6705016.00 29840110.00 34256820.00 6665202.00 18851310.00 9889134.00 26477020.00 38446210.00 18312070.00 8285562.00 20445450.00 8821938.00 23188420.00 24937090.00 22894180.00 1.74E+07 1.54E+07 1.77E+07 1.85E+07 1.38E+07 3.08E+07 1.77E+07 1.05E+07 1.05E+07 1.25E+07 2-Oxoglutarate 288547.00 322789.70 321932.00 306723.10 325665.80 343186.20 437887.20 390774.40 352950.30 324622.80 309867.50 387149.00 413640.20 353763.80 329606.70 375323.80 312070.70 536176.80 361110.50 351555.50 362318.90 368730.40 410093.00 397014.10 358992.20 362261.10 379823.70 335092.40 370494.20 348599.80 310300.20 367128.30 395129.00 421522.80 426850.20 319860.60 424924.00 284305.00 388190.00 353685.40 369588.10 340411.70 338904.50 400461.10 438630.10 350626.80 450315.10 428406.10 410085.00 377725.80 334569.10 411773.30 437870.30 408815.40 393677.20 3.67E+05 3.97E+05 3.21E+05 4.13E+05 4.15E+05 3.61E+05 4.71E+05 4.65E+05 3.81E+05 4.31E+05 2-Oxoglutaramate 368706.60 297042.80 349451.20 424500.80 371598.00 391452.50 469985.50 500473.10 468169.80 449327.00 424958.50 459543.40 445394.80 386903.20 450320.30 379746.00 525317.50 406746.20 435770.80 481782.80 691049.60 481393.70 500023.50 546298.80 673823.10 384865.20 415436.80 402346.40 452156.80 504330.80 401537.20 485481.20 607381.90 491082.20 540844.20 393464.00 503673.30 421600.60 604473.10 458603.10 567308.60 453556.10 509245.30 510637.20 543325.80 494946.10 453311.70 686712.70 568345.50 476531.60 649248.30 692735.10 611009.10 675997.10 612561.10 4.42E+05 4.93E+05 4.45E+05 4.84E+05 4.61E+05 4.89E+05 6.20E+05 5.72E+05 4.96E+05 5.96E+05 Succinate 415355.30 406142.10 309056.40 619286.60 526506.90 500210.00 451367.30 659865.90 464677.80 470042.20 590245.00 486953.60 663974.80 495151.10 426860.90 524024.60 474820.40 445214.90 362418.50 387643.00 850058.10 420577.20 590337.00 649163.90 720711.80 495711.10 542385.60 739464.50 598477.30 586231.40 725940.00 646266.60 626467.00 559041.40 494531.50 533830.70 379860.40 634890.20 626257.60 774333.20 522839.00 366050.20 477119.00 497535.30 911266.20 577489.60 603653.20 602563.90 673576.80 600339.30 443305.00 650120.30 929346.70 639932.80 579363.90 5.70E+05 6.57E+05 7.40E+05 5.80E+05 5.56E+05 3.72E+05 5.95E+05 5.83E+05 7.97E+05 6.30E+05 Fumarate 3392816.00 4635158.00 5507316.00 4548521.00 4376448.00 6268624.00 4305288.00 3859991.00 5633490.00 5763424.00 5118024.00 5297216.00 5411436.00 3155078.00 5717686.00 5754988.00 6674118.00 6268926.00 5643386.00 5086110.00 5685360.00 7015616.00 5245953.00 5603168.00 6424038.00 7524500.00 3950517.00 5066880.00 4474886.00 4284684.00 5995654.00 4423802.00 4463480.00 4660826.00 3236727.00 4238292.00 6976180.00 6375976.00 5128609.00 4827791.00 3426881.00 4111932.00 5834192.00 2991869.00 7396922.00 4034733.00 7093104.00 8062722.00 5877024.00 3680894.00 5735664.00 4496142.00 6865816.00 7961710.00 7304230.00 5.22E+06 3.71E+06 4.41E+06 4.86E+06 3.79E+06 7.01E+06 4.35E+06 4.48E+06 3.79E+06 4.56E+06 Malate 14530770.00 24417500.00 37432420.00 28574450.00 26637490.00 40293160.00 23902350.00 20623340.00 38008890.00 28939220.00 28584370.00 27964340.00 23062920.00 14350990.00 36262240.00 35564320.00 48376580.00 58181040.00 48901030.00 36454370.00 33751890.00 46973640.00 33515940.00 36959050.00 29947340.00 54978460.00 20987070.00 34213910.00 22468690.00 27281930.00 29036870.00 24887590.00 19148270.00 16108420.00 13614020.00 22556960.00 42684130.00 44602620.00 28423550.00 29019860.00 13143400.00 47227110.00 50225400.00 15432160.00 46538770.00 18362370.00 43395970.00 55283160.00 30585060.00 17752090.00 33704550.00 19132090.00 36413770.00 45326610.00 44507600.00 3.04E+07 2.12E+07 2.48E+07 3.16E+07 1.96E+07 5.02E+07 2.45E+07 2.11E+07 2.06E+07 2.29E+07 Oxaloacetate 1320550.00 1110736.00 1032024.00 1434617.00 1374754.00 1367647.00 1423095.00 1385220.00 1327074.00 1227604.00 1268271.00 1326646.00 1607592.00 1584055.00 1391058.00 1470205.00 1386272.00 1301210.00 1089038.00 1408366.00 1592854.00 1324990.00 1722039.00 1461234.00 2209166.00 1345760.00 1581751.00 1328935.00 1216878.00 1444601.00 1302456.00 1743950.00 1638796.00 1484673.00 1584257.00 1433963.00 1134193.00 1356432.00 1356362.00 1219839.00 1512841.00 1305641.00 1392596.00 1518575.00 2120138.00 1611488.00 1363023.00 1362187.00 1442296.00 1574830.00 1515489.00 1524580.00 1353092.00 1571994.00 1524511.00 1.41E+06 1.47E+06 1.35E+06 1.48E+06 1.38E+06 1.31E+06 1.53E+06 1.78E+06 1.71E+06 1.77E+06 2-Hydroxyglutarate/Citramalate 775746.10 1253320.00 1991472.00 1482746.00 1359000.00 1533956.00 1405213.00 963892.60 1451026.00 1212024.00 1562135.00 1347600.00 1319431.00 910269.00 1607546.00 4221671.00 4820090.00 6533364.00 5293698.00 5231932.00 4564030.00 5635360.00 4279116.00 4578792.00 5075241.00 5823430.00 2854186.00 4129304.00 3329054.00 3538296.00 4092092.00 3856936.00 3037712.00 3098927.00 2169737.00 1440850.00 2638285.00 2985204.00 1924079.00 1892480.00 1054859.00 1529422.00 2155779.00 961193.90 2331601.00 1537369.00 2969102.00 2758390.00 2109316.00 1582330.00 1834659.00 1320066.00 2112463.00 2687881.00 2419020.00 1.62E+06 1.49E+06 1.82E+06 1.60E+06 1.48E+06 2.27E+06 1.78E+06 1.24E+06 1.12E+06 1.37E+06 Sedoheptulose 1-phosphate 528931.50 711372.50 1247256.00 532845.90 555365.40 777286.00 577759.10 420722.60 737676.20 571415.80 487175.00 624190.30 429437.50 530976.20 677180.00 403043.30 538225.40 1183159.00 809286.20 1363152.00 313241.50 843875.00 607643.40 519772.20 230114.00 610971.30 468468.90 603275.80 578278.60 647216.90 434431.80 554466.80 543424.00 545342.20 422080.90 509562.30 763748.60 718299.80 559376.40 363614.90 308746.70 779341.30 824794.80 393349.20 393773.10 361771.80 490069.50 543623.90 474364.10 386031.00 649019.30 337168.10 455177.90 496375.20 499002.70 6.77E+05 4.33E+05 4.28E+05 5.97E+05 4.89E+05 7.48E+05 5.75E+05 5.24E+05 4.37E+05 4.42E+05 Sedoheptulose 7-phosphate 80057.23 242900.90 241058.50 124986.50 123872.20 204205.60 173419.30 91342.43 203418.80 99602.66 105911.70 134110.70 102527.80 97273.35 171305.70 135208.60 276721.60 396472.30 206110.90 596244.30 98047.98 274914.00 0.00 225547.80 106984.70 214259.40 107267.00 171318.70 264546.60 158141.80 123984.90 156483.60 120353.50 267571.30 115705.50 190058.60 326452.80 328538.90 137200.40 111639.70 77148.80 258524.60 328872.90 68101.10 261151.40 92652.69 155656.00 201919.60 219058.00 185613.30 447770.80 79559.88 139357.40 226235.50 260965.80 1.68E+05 1.08E+05 1.18E+05 0.00E+00 1.10E+05 3.59E+05 1.61E+05 1.83E+05 1.94E+05 1.29E+05 Pentose phosphates (isobars) 3470981.00 4102030.00 5051814.00 3143669.00 3735104.00 4633792.00 3677724.00 2946308.00 4723339.00 2735593.00 2935418.00 3262806.00 2485151.00 3418046.00 3273409.00 3276427.00 4604480.00 4333958.00 3910090.00 5253496.00 2561017.00 4566478.00 3605566.00 3552357.00 1964642.00 4021808.00 3174554.00 3760300.00 3204227.00 3675967.00 2519998.00 3559112.00 2914298.00 3391493.00 3043446.00 3262621.00 4670984.00 4028449.00 3249494.00 2437134.00 2290593.00 4422856.00 4245695.00 3033714.00 2940429.00 2820579.00 2880538.00 3667413.00 3331554.00 2571182.00 3681301.00 2530342.00 3030259.00 3364211.00 3357369.00 4.16E+06 3.52E+06 3.49E+06 3.94E+06 3.73E+06 4.46E+06 3.31E+06 3.78E+06 3.00E+06 3.38E+06 S-Glutathionyl-L-cysteine 14654.84 151218.10 303593.80 103281.60 77941.91 247694.80 208450.90 112850.50 166777.10 75190.77 130373.30 61537.34 37948.91 37179.36 245895.10 193129.10 235374.60 731519.10 700075.20 364292.80 108899.00 290221.80 216685.00 210747.20 36866.45 187315.20 163656.60 179007.00 158954.10 248467.20 113947.50 236011.70 92311.38 65632.41 68307.63 203335.80 486793.00 309519.60 267699.00 196582.50 50262.31 270373.80 492788.70 43326.61 155568.90 70052.99 370255.00 557872.30 211062.60 123538.40 116239.30 47869.85 79356.26 162278.40 173736.90 1.52E+05 2.06E+05 5.91E+04 3.17E+05 7.25E+04 3.75E+05 1.17E+05 7.42E+04 6.48E+04 6.49E+04 Ascorbate 246962800.00 319037700.00 346217200.00 290723000.00 269935600.00 332531500.00 264754400.00 246947400.00 317994400.00 395337100.00 337535100.00 342238800.00 378955300.00 213751900.00 438478100.00 346421100.00 396611900.00 291861900.00 280568500.00 260944200.00 344720200.00 407978300.00 396273000.00 322857900.00 396332300.00 443418500.00 250419800.00 307231500.00 285265700.00 241143700.00 376988700.00 279539900.00 283683100.00 301134600.00 271943600.00 252684500.00 379235800.00 371367700.00 307047900.00 285532100.00 217168800.00 367308500.00 268244400.00 171644100.00 411255700.00 253228600.00 451557900.00 460769400.00 353796100.00 226169600.00 343131600.00 285470400.00 435232100.00 457371900.00 417445200.00 3.00E+08 2.88E+08 2.58E+08 2.81E+08 2.27E+08 3.64E+08 2.62E+08 2.82E+08 2.23E+08 2.72E+08 Dehydroascorbate 1335138.00 1374866.00 2109144.00 1403040.00 1517381.00 1911817.00 1511965.00 1350917.00 1651004.00 1716735.00 1780174.00 1422917.00 1241844.00 1041288.00 2037628.00 1424221.00 2241594.00 3474208.00 2583801.00 2160108.00 1785698.00 2537014.00 2364933.00 1529043.00 1817098.00 2385329.00 1587261.00 1806128.00 1474057.00 1906570.00 1428110.00 2046594.00 1544528.00 1089916.00 1071038.00 1355976.00 2124532.00 2349690.00 1571431.00 1696342.00 771033.40 1547784.00 2389269.00 893783.50 2092909.00 964294.70 1787334.00 2912541.00 1946598.00 1223827.00 1765639.00 785612.40 1611592.00 2098056.00 2085803.00 1.36E+06 1.60E+06 1.31E+06 1.74E+06 1.28E+06 2.49E+06 1.56E+06 1.40E+06 1.45E+06 8.93E+05 3-Phosphonooxypyruvate 278440.90 288672.30 224360.10 309966.30 267939.90 211205.50 294971.70 297545.50 210076.60 260562.30 259174.40 327026.10 315584.30 287521.70 306797.30 277891.40 268280.90 221972.30 230757.70 241605.80 271507.30 273954.50 279816.30 238617.00 317636.90 225917.30 288415.40 290996.90 295773.80 252154.00 286720.60 293001.40 230807.40 276933.50 233946.20 238856.60 221163.60 240115.50 261451.00 263834.80 204828.10 239749.10 182527.40 259118.40 324531.60 283732.70 258390.80 227811.10 242947.40 257242.20 300561.90 266587.90 310166.50 267047.70 293396.80 2.30E+05 2.52E+05 2.37E+05 2.29E+05 2.12E+05 1.55E+05 2.68E+05 2.46E+05 2.85E+05 2.47E+05 Ornithine 184295.50 308482.20 356891.70 221395.90 226937.70 368201.80 244506.50 179164.40 451544.20 392697.20 315955.20 270439.90 374611.30 217153.50 279923.10 166207.10 222293.30 291458.90 274204.30 251723.40 225183.60 278253.10 196028.40 161338.90 141919.20 336143.00 175001.60 236399.70 199084.80 220929.50 238047.10 240490.00 208972.80 135781.00 138258.10 124198.40 219891.00 194430.70 196028.00 184908.10 81290.81 264711.60 311306.20 48920.95 180905.60 113159.60 278684.60 495919.80 275227.50 63856.07 377049.80 177153.00 279264.20 221538.20 351429.10 2.21E+05 1.92E+05 2.05E+05 1.98E+05 2.00E+05 2.73E+05 2.39E+05 2.99E+05 1.81E+05 1.69E+05 Urate 3238301.00 4819084.00 3304263.00 3400510.00 3001385.00 5169206.00 3955701.00 2542752.00 3364857.00 2962093.00 3279498.00 2740746.00 3677581.00 2765860.00 4217998.00 3165687.00 4625386.00 4228609.00 5169932.00 5130998.00 5235756.00 4951282.00 4856420.00 4575360.00 4034080.00 2842533.00 2277267.00 3818545.00 2624342.00 5982820.00 4343800.00 4638278.00 3647894.00 4293702.00 3505997.00 3741174.00 3002742.00 5123392.00 4770912.00 5666614.00 2303312.00 2746518.00 4651418.00 2247247.00 3797801.00 2715998.00 4376528.00 3257636.00 3388220.00 2729004.00 2332083.00 2126646.00 2739985.00 2835866.00 2461394.00 4.23E+06 6.11E+06 3.85E+06 6.64E+06 3.87E+06 3.17E+06 2.32E+06 1.63E+06 2.78E+06 2.51E+06 N-Acetylneuraminate 355043.50 359734.80 494632.20 511843.10 298309.30 545372.00 408137.20 237456.90 463288.20 403260.20 356610.40 387988.50 291538.70 197544.20 359791.00 352299.90 465488.00 650293.10 583413.10 529172.90 323868.40 491233.80 448750.40 346677.10 289283.50 516115.00 430000.20 449443.90 328214.40 465040.00 361512.80 344681.30 286633.50 251710.80 264324.50 391140.80 608003.60 654052.30 468684.50 458213.50 280877.40 626457.10 683190.50 182593.90 448432.30 254467.40 471298.00 604896.20 381711.50 208669.80 386253.60 300948.30 507640.40 587406.00 435900.60 3.30E+05 3.90E+05 3.18E+05 4.58E+05 2.92E+05 6.30E+05 4.46E+05 3.21E+05 2.52E+05 2.98E+05 N-Glycoloyl-neuraminate 417747.10 469859.20 581736.30 587352.80 290417.70 535233.20 444531.80 325228.60 498822.00 437210.60 500624.50 460689.30 499075.60 282147.70 532020.20 367990.80 455895.00 512131.80 467633.90 366007.80 387808.20 397783.20 316492.40 384743.60 329256.70 480001.20 396741.70 392861.10 341022.70 396347.70 342771.40 456181.90 309507.40 324952.70 280235.40 368030.50 603511.00 676143.90 417833.50 474256.00 314392.30 811616.70 661810.80 208531.10 596223.80 315599.30 566479.90 1219295.00 788678.80 336181.80 527251.40 612560.10 788423.80 910403.40 713333.30 3.59E+05 4.03E+05 4.12E+05 5.37E+05 3.16E+05 5.45E+05 4.51E+05 4.75E+05 2.81E+05 3.66E+05 L-Arabinose 134607.00 148691.50 118112.20 117258.60 93929.01 176637.30 164255.60 132967.70 145386.30 388738.40 207274.00 358012.20 402298.20 175873.30 479425.30 146839.20 159619.10 161133.30 140075.70 154368.00 184466.20 180443.50 174235.10 172309.80 198354.60 202951.60 225660.00 177941.10 204823.80 276431.50 258265.60 227651.30 202751.10 193642.30 176577.00 134150.60 285290.90 157033.60 149843.60 162774.40 103537.30 177280.20 178450.80 111403.00 218971.50 326478.40 666515.30 982767.80 818351.20 396366.70 698799.40 282151.00 689851.90 618278.60 913828.60 1.55E+05 1.46E+05 1.34E+05 1.50E+05 1.74E+05 2.25E+05 1.63E+05 1.84E+05 1.89E+05 2.04E+05 N-Succinyl-L-citrulline 89416.09 155587.20 272201.10 120086.10 148640.10 262036.00 137878.50 86957.68 212190.00 174966.40 123584.80 73681.63 83745.95 119843.50 149440.70 190582.30 255914.50 495302.10 481498.80 243880.80 187121.70 323870.00 250530.10 227361.80 137037.70 242050.90 160427.90 237781.50 211277.80 250847.50 198064.10 222918.00 137779.70 190367.30 210042.00 152181.40 392471.10 270239.90 294440.00 236225.30 117853.00 326741.30 299365.20 61998.04 271953.20 42179.57 403462.20 387954.30 209305.20 126681.40 169985.00 148410.20 183489.20 275973.20 281585.20 1.27E+05 1.84E+05 8.98E+04 2.71E+05 1.02E+05 2.50E+05 1.41E+05 1.33E+05 9.58E+04 1.27E+05 3-Sulfino-L-alanine 184723.50 269249.20 652798.60 228276.00 257108.70 487455.30 279039.30 158443.30 448310.30 300946.30 333921.30 249205.20 86730.93 213597.10 284384.20 202538.50 359613.70 541680.10 590169.90 427977.40 49240.32 455366.90 295725.80 217128.70 128508.80 442065.80 242972.50 335467.00 226091.40 263636.00 208078.50 231746.00 221651.20 207795.40 205989.80 261403.90 655162.00 553685.20 277800.20 228851.20 136758.40 448087.40 487692.50 107325.80 323249.20 163979.30 430378.20 535355.40 287313.50 141727.40 271320.70 146179.90 218173.60 406358.90 328962.60 2.26E+05 1.96E+05 1.61E+05 3.15E+05 1.63E+05 3.47E+05 1.55E+05 2.12E+05 1.28E+05 6.44E+04 Mercaptopyruvate 65110.07 69134.66 39434.60 78352.66 73599.52 64353.30 95058.26 91390.59 68941.96 57346.48 68214.12 81370.96 92092.02 95332.09 72582.50 80854.81 0.00 61757.64 58121.19 0.00 97872.41 72322.84 83119.91 103310.70 158495.60 72397.34 88467.30 67412.48 75984.68 91093.48 97334.01 99901.74 90075.34 91564.13 120640.30 71556.55 65615.07 74037.79 90091.66 71678.81 96875.48 81842.46 78660.15 101622.70 164161.90 109984.60 70918.25 76186.79 95159.02 109336.90 88400.30 91592.20 76037.78 83194.88 0.00 8.58E+04 7.68E+04 9.08E+04 7.53E+04 9.47E+04 4.60E+04 9.57E+04 1.27E+05 1.05E+05 1.23E+05 L-Selenomethionine 234570.50 219096.70 188830.20 225668.60 228058.40 215050.80 252217.60 225449.50 247160.60 215767.90 213617.50 204133.10 241311.80 256922.50 231767.00 249565.10 242007.70 246038.20 207414.70 246256.10 233404.10 223293.60 214846.40 229162.70 223179.10 218197.30 226615.50 240152.00 234838.70 200128.00 238928.90 270557.30 256351.60 269720.70 275506.30 230148.70 232001.20 243511.40 252145.70 239661.10 237335.10 219153.70 227581.30 236301.10 274604.10 224333.40 220250.30 231642.90 239977.50 257272.80 251547.30 256448.00 251179.80 251314.20 238017.70 2.18E+05 2.45E+05 2.34E+05 2.58E+05 2.49E+05 2.20E+05 2.08E+05 2.35E+05 2.51E+05 2.26E+05 L-Cysteate 112784.10 135947.50 303871.70 142880.90 109891.90 240906.60 141413.30 79511.87 222949.50 180403.20 171705.30 159156.60 132086.50 116349.30 209985.80 154686.00 190692.80 286165.10 230357.00 182888.80 119793.00 202651.40 145479.30 130576.90 98839.94 249253.20 109694.80 157899.60 111436.10 121227.30 115907.30 109978.80 83926.16 81516.40 85381.88 120672.10 264279.60 217239.10 109115.80 99493.05 35030.04 187236.70 186225.70 43903.11 119263.90 84770.73 205273.90 233202.40 138867.30 54344.14 142656.10 62124.44 138642.60 138394.30 115231.20 1.08E+05 8.30E+04 6.77E+04 1.47E+05 7.37E+04 1.79E+05 8.26E+04 8.42E+04 6.79E+04 5.77E+04 Serotonin 172191.30 162212.40 187145.20 229475.20 144683.00 145279.10 210693.30 178917.40 160600.30 214148.20 211926.70 178450.60 239556.60 179403.80 297559.20 193676.80 172104.30 108584.10 132029.30 91769.27 209859.30 160183.80 216357.50 170615.40 215222.80 191968.60 173120.20 120534.60 213383.50 174151.90 202745.80 179372.30 206924.20 219877.10 177371.50 213204.30 208439.80 159399.10 145235.60 160136.60 170924.30 197143.00 150578.00 138174.40 187873.30 192451.10 214956.10 231571.60 218218.20 145012.70 199524.80 189260.80 247835.80 181345.10 200484.50 1.88E+05 1.57E+05 1.71E+05 1.51E+05 1.52E+05 1.76E+05 1.86E+05 1.88E+05 1.14E+05 1.28E+05 sn-Glycerol 3-phosphate 614488.10 798794.20 512618.80 940581.70 838178.20 647344.50 785682.20 876990.80 706216.00 670444.00 774626.00 781455.20 538158.00 634885.30 963352.20 1093873.00 1045698.00 846373.00 1333234.00 837038.90 1955294.00 1249458.00 1129362.00 979218.40 1037639.00 841519.50 1075644.00 1045442.00 1197714.00 1449758.00 1250889.00 966737.70 1231842.00 1212441.00 949416.10 1377710.00 826457.40 936279.30 1542593.00 1764484.00 982022.90 1198081.00 1133843.00 1002924.00 736882.30 1162381.00 1184832.00 1359721.00 1365304.00 1251488.00 797206.60 997958.80 1011245.00 956683.70 1316854.00 8.54E+05 1.10E+06 1.26E+06 9.72E+05 1.72E+06 9.04E+05 1.18E+06 6.89E+05 1.07E+06 8.88E+05 Ethanolamine phosphate 3841404.00 3839036.00 3639901.00 3674393.00 3237002.00 3577582.00 3604016.00 3034340.00 3408798.00 3832722.00 3485475.00 3374719.00 3759787.00 3114349.00 3398760.00 2974167.00 3131519.00 3357810.00 3157954.00 3201599.00 3190315.00 3300806.00 3190096.00 3125586.00 2676062.00 3124564.00 2851753.00 2918523.00 2756913.00 2793588.00 3121575.00 3104451.00 2853262.00 2745476.00 2522960.00 3112442.00 2723661.00 2673534.00 3038276.00 2973863.00 2552872.00 3142467.00 3270070.00 2603953.00 3071790.00 2931868.00 3703969.00 3729013.00 3164695.00 2845762.00 3063377.00 3018383.00 3373327.00 3551638.00 3652761.00 3.20E+06 2.85E+06 3.17E+06 2.89E+06 2.77E+06 3.06E+06 2.86E+06 3.05E+06 2.93E+06 2.89E+06 N-Methylethanolamine phosphate 302498.50 258230.00 234916.60 309818.20 282630.80 270187.70 299740.40 344793.80 236979.90 239175.40 232388.00 322956.00 308801.50 310011.10 289988.80 300072.10 293596.70 264710.70 243866.30 246516.90 365634.70 299204.90 306163.90 308833.60 418708.20 256566.40 319509.50 309266.70 273344.90 286712.40 327361.00 355708.40 371041.80 328930.00 346895.50 272128.90 282547.00 307686.60 286571.10 308508.10 336079.60 284282.80 327750.60 363507.20 481877.00 316767.10 236483.70 247663.40 327602.70 343109.30 298703.70 349481.70 300956.70 296662.60 273564.00 3.06E+05 3.36E+05 3.18E+05 3.66E+05 2.75E+05 3.00E+05 2.81E+05 3.88E+05 3.59E+05 4.20E+05 sn-glycero-3-Phosphoethanolamine 2023713.00 2321808.00 2050331.00 2000894.00 1571400.00 2663326.00 2228051.00 1934041.00 2318729.00 1928549.00 2463266.00 2223742.00 1612133.00 1218480.00 2609764.00 2343692.00 2774172.00 2707488.00 2874970.00 2387122.00 2473136.00 2492776.00 2679493.00 2629821.00 2152460.00 2925003.00 2052093.00 2138495.00 2000699.00 1988988.00 2303225.00 2211896.00 1960965.00 1867782.00 1712128.00 2456654.00 2739875.00 2413853.00 2549870.00 2713303.00 1801394.00 2289665.00 2595452.00 1270012.00 2191189.00 1583741.00 2071057.00 2403419.00 2325283.00 1503374.00 1863519.00 1827173.00 2160076.00 2434276.00 2075420.00 1.96E+06 2.18E+06 2.41E+06 2.29E+06 2.08E+06 2.76E+06 2.59E+06 1.93E+06 1.57E+06 1.63E+06 L-2-Aminoadipate 1294764.00 1390885.00 1249546.00 1212653.00 728988.40 1131803.00 1305832.00 1099176.00 1436280.00 1269459.00 1273283.00 1165990.00 1172960.00 530262.90 1062959.00 2349632.00 2401384.00 2299889.00 2148105.00 1666298.00 2175504.00 2234434.00 2198754.00 2107304.00 2426157.00 2298898.00 1807936.00 2545586.00 1878708.00 2336388.00 2015989.00 1854224.00 1930844.00 1965745.00 1761639.00 1269558.00 1580854.00 1195152.00 1793629.00 1345528.00 1032945.00 1737701.00 1486093.00 1141058.00 1414524.00 1344470.00 1907500.00 1681183.00 1601678.00 1503487.00 1636996.00 1824602.00 2156014.00 2061133.00 2187526.00 1.40E+06 1.54E+06 1.22E+06 1.58E+06 1.56E+06 1.77E+06 1.76E+06 1.11E+06 1.31E+06 1.28E+06 Threonate 719631.50 1688565.00 1252908.00 1696984.00 912027.50 2455554.00 3132426.00 1861247.00 710082.90 1550383.00 1995347.00 1355170.00 1343993.00 888044.10 5440454.00 2920769.00 1762287.00 23240750.00 14226450.00 6792626.00 2389027.00 3550486.00 3925733.00 4410812.00 1499069.00 3035032.00 3680545.00 3797585.00 1912493.00 7997644.00 2638155.00 5152774.00 2277668.00 736642.20 1089285.00 2001908.00 6072924.00 4121720.00 2661330.00 4003902.00 919457.80 1327244.00 10627230.00 964479.10 834571.80 1451100.00 3572613.00 7524474.00 4247626.00 2246718.00 942493.10 1411612.00 2416564.00 826256.70 3454099.00 2.15E+06 5.38E+06 1.49E+06 3.99E+06 1.55E+06 6.24E+06 1.70E+06 1.09E+06 2.21E+06 7.87E+05 Maleamate 1308939.00 1511437.00 1445955.00 1528665.00 1640086.00 1804559.00 1586788.00 1542743.00 1482419.00 1276571.00 1344616.00 1434384.00 1824928.00 1432832.00 1553573.00 1796092.00 1399473.00 1714029.00 1731255.00 1927267.00 1731406.00 1976892.00 2313428.00 2202411.00 2407281.00 1826512.00 2023624.00 1662142.00 1498242.00 1907723.00 2107246.00 2381522.00 1894015.00 1943821.00 1880010.00 1829466.00 1691901.00 2022951.00 1754376.00 1517284.00 1595611.00 2202134.00 2290868.00 1905082.00 2087992.00 1602447.00 1885986.00 1662370.00 1902725.00 1640097.00 2096167.00 1833634.00 2252265.00 1726765.00 2106798.00 1.67E+06 1.85E+06 1.53E+06 2.12E+06 1.59E+06 2.25E+06 2.22E+06 1.93E+06 2.33E+06 2.39E+06 Sodium glucuronate 119058.10 200384.10 331162.30 332965.00 185275.80 355074.20 248796.80 176440.30 249243.00 164021.80 241842.40 185096.80 215978.20 103100.00 337150.10 252130.50 521191.00 727427.40 505003.00 270626.40 253400.20 341252.70 357345.90 221933.20 176238.60 319069.20 205365.00 340685.50 184129.40 440558.20 185838.30 257258.90 138484.90 121445.90 81622.25 225361.10 348283.90 301250.90 168720.00 296388.70 55693.28 188589.70 396977.50 66473.02 265288.00 103919.40 177930.80 180421.00 156324.00 84236.41 125461.70 71416.96 132545.70 162375.80 131516.20 2.33E+05 3.01E+05 1.64E+05 4.12E+05 1.88E+05 3.22E+05 1.88E+05 1.44E+05 1.66E+05 1.63E+05 Catechin 76070.18 54309.10 141785.20 128868.10 36933.19 126021.30 94300.19 57636.38 122060.30 83563.12 71552.98 82484.63 61638.80 47424.35 113561.00 65043.43 119326.10 164854.30 122992.80 129866.90 102100.90 131434.40 108691.90 117417.50 86296.29 118773.80 68652.49 100592.10 75671.87 112256.20 88673.68 116117.10 39148.77 89612.24 58573.19 59000.88 161483.40 172221.20 78590.91 98764.19 46827.66 142589.00 155145.40 64577.62 132748.00 81172.84 98659.47 181696.60 121493.60 85142.74 98753.85 78279.00 134711.50 144584.00 133812.60 6.62E+04 9.76E+04 1.07E+05 1.03E+05 7.57E+04 1.31E+05 9.57E+04 5.68E+04 8.19E+04 6.60E+04 D-Ribitol 5-phosphate 155052.00 336328.60 251485.20 269867.00 133531.00 491958.80 245887.20 189343.70 351612.80 299013.00 259412.30 236452.80 77020.63 96272.10 308106.30 352840.30 493151.60 449138.80 624398.90 404077.80 327685.80 361724.50 350936.10 394789.10 254027.10 376769.50 155349.20 318991.80 177124.70 302047.80 226909.90 251380.30 174187.50 93939.23 101064.50 254410.10 380189.40 335026.20 223950.40 342935.90 73829.38 337431.20 465610.60 99275.41 319968.60 172712.80 318453.20 358025.80 227664.10 154904.30 224907.40 109490.90 198129.20 258836.50 169485.50 3.00E+05 2.80E+05 2.96E+05 4.17E+05 1.77E+05 5.20E+05 1.40E+05 2.04E+05 1.40E+05 1.75E+05 Thioredoxin disulfide 327523.80 341760.00 287077.30 331997.20 298839.40 226511.80 324182.30 275351.90 269027.70 296138.90 328531.30 296240.70 338669.90 289631.50 278085.80 250378.20 175133.40 125954.70 142105.40 177570.80 246076.80 205423.80 248018.40 220863.00 242816.60 159603.10 196013.90 197997.50 173811.80 186152.20 229032.80 180693.60 201499.80 200386.80 131610.90 233508.10 212014.80 204560.60 293473.40 287036.90 202334.50 200301.50 170355.50 166696.80 310656.50 159919.00 181400.00 103501.30 184892.20 169182.60 133801.30 145992.90 166846.10 167676.70 113291.30 3.27E+05 2.09E+05 2.65E+05 2.63E+05 2.13E+05 2.26E+05 3.45E+05 2.75E+05 2.61E+05 2.83E+05 Hydroxyacetone phosphate 389138.80 497271.40 745107.20 410742.70 386150.20 609484.70 553665.90 379590.40 667781.10 528287.70 513993.80 571531.90 361564.10 339744.80 766600.20 512299.10 569674.40 1119206.00 1072399.00 844903.20 535798.80 786708.20 661474.10 580120.10 457604.10 725060.30 408692.50 420603.40 414466.40 481005.70 487026.90 527361.90 501915.10 491676.50 374496.50 523638.40 1100646.00 860286.00 660613.40 509127.40 320634.50 822315.10 940699.20 305525.00 655532.20 378161.20 904302.00 989409.20 677848.60 300483.00 693411.20 490609.00 716834.60 741820.80 692771.40 4.42E+05 4.17E+05 4.50E+05 6.03E+05 4.15E+05 9.69E+05 6.52E+05 3.96E+05 3.28E+05 3.68E+05 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID parent medRt AMP C00020 346.0561 1.25 (S)(+)-Allantoin C02350 157.0356 1.24 UMP C00105 323.029 1.25 Thymine C00178 125.0343 1.21 Orthophosphate C00009 96.96818 1.33 Diphosphate C00013 176.935 1.33 D-Glucose C00031 179.0555 1.25 D-Glucose 6-phosphate C02965 259.022 1.20 D-Fructose 6-phosphate C00085 259.0224 1.31 D-Glyceraldehyde 3-phosphate C00118 168.9899 1.33 2/3-Phospho-D-glycerate C00631 184.9846 1.34 Lactate C01432 89.02293 1.34 D-Ribose C00121 149.0453 1.24 Citrate C00158 191.0191 1.25 2-Oxoglutarate C00026 145.016 1.26 2-Oxoglutaramate C00940 144.0292 1.24 Succinate C00042 117.0179 1.32 Fumarate C00122 115.0023 1.25 Malate C00149 133.0128 1.25 Oxaloacetate C00036 131.0003 1.21 2-Hydroxyglutarate/Citramalate C02630 147.0293 1.25 Sedoheptulose 1-phosphate C06222 289.0332 1.32 Sedoheptulose 7-phosphate C05382 289.0332 1.19 Pentose phosphates (isobars) C00199 229.0116 1.32 S-Glutathionyl-L-cysteine C05526 425.0814 1.26 Ascorbate C00072 175.0238 1.25 Dehydroascorbate C05422 173.0083 1.25 3-Phosphonooxypyruvate C03232 182.9686 1.21 Ornithine C01602 131.0814 1.21 Urate C00366 167.0205 1.25 N-Acetylneuraminate C00270 308.099 1.25 N-Glycoloyl-neuraminate C03410 324.0939 1.29 L-Arabinose C00259 149.0453 1.24 N-Succinyl-L-citrulline C18048 274.1047 1.25 3-Sulfino-L-alanine C00606 152.0013 1.23 Mercaptopyruvate C00957 118.982 1.22 L-Selenomethionine C05335 195.9856 1.13 L-Cysteate C00506 167.9962 1.22 Serotonin C00780 175.0874 1.30 sn-Glycerol 3-phosphate C00093 171.0056 1.32 Ethanolamine phosphate C00346 140.0107 1.28 N-Methylethanolamine phosphate C01210 154.0248 1.21 sn-glycero-3-Phosphoethanolamine C01233 214.048 1.28 L-2-Aminoadipate C00956 160.0606 1.24 Threonate C01620 135.029 1.26 Maleamate C01596 114.0183 1.23 Sodium glucuronate C13085 215.0146 1.21 Catechin C17590 289.0688 1.25 D-Ribitol 5-phosphate C01068 231.0315 1.31 Thioredoxin disulfide C00343 315.025 1.21 Hydroxyacetone phosphate C03505 152.9949 1.32 METABOLITES_END #END