#METABOLOMICS WORKBENCH juliehaines_20230221_071339 DATATRACK_ID:3751 STUDY_ID:ST002485 ANALYSIS_ID:AN004056 PROJECT_ID:PR001607 VERSION 1 CREATED_ON February 21, 2023, 7:51 am #PROJECT PR:PROJECT_TITLE Simultaneous targeting of PD-1 and IL2Rβγ with radiation therapy to inhibit PR:PROJECT_TITLE pancreatic cancer growth and metastasis PR:PROJECT_SUMMARY In pancreatic ductal adenocarcinoma (PDAC) patients, we show that response to PR:PROJECT_SUMMARY radiation therapy (RT) is characterized by increased IL2Rβ and IL2Rγ and PR:PROJECT_SUMMARY decreased ILR2α expression. The bispecific aPD1-IL2v is a PD-1-targeted IL-2 PR:PROJECT_SUMMARY variant (IL2v) immunocytokine with engineered IL-2 cis-targeted to PD-1 and PR:PROJECT_SUMMARY abolished IL2Rα binding, which enhances tumor-antigen specific T cell PR:PROJECT_SUMMARY activation while reducing regulatory T cell (Treg) suppression. Using aPD1-IL2v PR:PROJECT_SUMMARY in orthotopic PDAC KPC-driven tumor models, we show marked improvement in local PR:PROJECT_SUMMARY and metastatic survival along with profound increase in tumor-infiltrating PR:PROJECT_SUMMARY polyfunctional CD8+ T cell subsets with a transcriptionally and metabolically PR:PROJECT_SUMMARY active phenotype, and preferential activation of antigen-specific CD8+ T cells. PR:PROJECT_SUMMARY In combination with single dose RT, aPD1-IL2v treatment results in a robust, PR:PROJECT_SUMMARY durable expansion of polyfunctional CD8+ T cells, T cell stemness, PR:PROJECT_SUMMARY tumor-specific memory immune response, natural killer (NK) cell activation, and PR:PROJECT_SUMMARY decreased Tregs. These data show that aPD1-IL2v leads to profound local and PR:PROJECT_SUMMARY distant response in PDAC. PR:INSTITUTE University of Colorado Denver PR:LABORATORY Lab of Angelo D'Alessandro in collaboration with lab of Sana Karam PR:LAST_NAME Haines PR:FIRST_NAME Julie PR:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA PR:EMAIL julie.haines@cuanschutz.edu PR:PHONE 3037243339 #STUDY ST:STUDY_TITLE Simultaneous targeting of PD-1 and IL2Rβγ with radiation therapy to inhibit ST:STUDY_TITLE pancreatic cancer growth and metastasis - mouse serum metabolomics ST:STUDY_SUMMARY Mice were orthotopically implanted with PK5L1940 cells then radiation therapy (8 ST:STUDY_SUMMARY Gy) administered 7 days post-implantation. PD1-IL2v and aCD25 dosed once per ST:STUDY_SUMMARY week beginning day 7 post-implantation. Serum was collected at time of sacrifice ST:STUDY_SUMMARY and profiled by mass spectrometry-based metabolomics to visualize changes in ST:STUDY_SUMMARY systemic metabolism in the mouse model. ST:INSTITUTE University of Colorado Denver ST:LAST_NAME Haines ST:FIRST_NAME Julie ST:ADDRESS 12801 E 17th Ave, Room 1303, Aurora, Colorado, 80045, USA ST:EMAIL julie.haines@cuanschutz.edu ST:PHONE 3037243339 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Mus musculus #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 - 1 treatment:RT RAW_FILE_NAME=BW53-01_r19 SUBJECT_SAMPLE_FACTORS - 2 treatment:RT RAW_FILE_NAME=BW53-02_r3 SUBJECT_SAMPLE_FACTORS - 3 treatment:RT RAW_FILE_NAME=BW53-03_r22 SUBJECT_SAMPLE_FACTORS - 4 treatment:RT+aCD25 RAW_FILE_NAME=BW53-04_r26 SUBJECT_SAMPLE_FACTORS - 5 treatment:RT+aCD25 RAW_FILE_NAME=BW53-05_r16 SUBJECT_SAMPLE_FACTORS - 6 treatment:RT+aCD25 RAW_FILE_NAME=BW53-06_r15 SUBJECT_SAMPLE_FACTORS - 7 treatment:RT+IL2v RAW_FILE_NAME=BW53-07_r20 SUBJECT_SAMPLE_FACTORS - 8 treatment:RT+IL2v RAW_FILE_NAME=BW53-08_r10 SUBJECT_SAMPLE_FACTORS - 9 treatment:RT+IL2v RAW_FILE_NAME=BW53-09_r12 SUBJECT_SAMPLE_FACTORS - 10 treatment:RT+aCD25+IL2v RAW_FILE_NAME=BW53-10_r27 SUBJECT_SAMPLE_FACTORS - 11 treatment:RT+aCD25+IL2v RAW_FILE_NAME=BW53-11_r17 SUBJECT_SAMPLE_FACTORS - 12 treatment:RT+aCD25+IL2v RAW_FILE_NAME=BW53-12_r8 #COLLECTION CO:COLLECTION_SUMMARY Blood was collected at the time of sacrifice via cardiac puncture. Serum was CO:COLLECTION_SUMMARY isolated using BD microcontainer plasma separation collection tubes. Serum layer CO:COLLECTION_SUMMARY was harvested after centrifugation at 6000RPM, 4degC for 2mins, and flash CO:COLLECTION_SUMMARY frozen. CO:SAMPLE_TYPE Blood (serum) #TREATMENT TR:TREATMENT_SUMMARY Mice were orthotopically implanted with PK5L1940 cells. RT administered 7 days TR:TREATMENT_SUMMARY post-implantation. PD1-IL2v and aCD25 dosed once per week beginning day 7 TR:TREATMENT_SUMMARY post-implantation. Serum collected at time of sacrifice. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Serum aliquots were thawed on ice then a 20 uL aliquot treated with 480 uL of SP:SAMPLEPREP_SUMMARY cold 5:3:2 MeOH:acetonitrile:water. Samples were vortexed 30 min at 4 degrees C SP:SAMPLEPREP_SUMMARY then supernatants clarified by centrifugation (10 min, 10,000 g, 4 degrees C) SP:SAMPLEPREP_SUMMARY and transferred to autosampler vials. SP:PROCESSING_STORAGE_CONDITIONS 4℃ SP:EXTRACT_STORAGE -80℃ #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY Negative C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Thermo Vanquish CH:COLUMN_NAME Phenomenex Kinetex C18 2.1 x 150 mm, 1.7 um CH:SOLVENT_A 95% water 5% acetonitrile 1 mM ammonium acetate CH:SOLVENT_B 95% acetonitrile 5% water 1 mM ammonium acetate CH:FLOW_GRADIENT 0-0.5 min 0% B, 0.5-1.1 min 0-100% B, 1.1-2.75 min hold at 100% B, 2.75-3 min CH:FLOW_GRADIENT 100-0% B, 3-5 min hold at 0% B CH:FLOW_RATE 450 uL/min CH:COLUMN_TEMPERATURE 45 CH:SAMPLE_INJECTION 10 uL #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 Resolution 70,000, scan range 65-900 m/z, maximum injection time 200 ms, MS:MS_COMMENTS microscans 2, automatic gain control (AGC) 3 x 10^6 ions, source voltage 4.0 kV, MS:MS_COMMENTS capillary temperature 320 C, and sheath gas 45, auxiliary gas 15, and sweep gas MS:MS_COMMENTS 0 (all nitrogen). Data converted to mzXML using RawConverter. Metabolites were MS:MS_COMMENTS annotated and integrated using Maven in conjunction with the KEGG database. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 1 2 3 4 5 6 7 8 9 10 11 12 Factors treatment:RT treatment:RT treatment:RT treatment:RT+aCD25 treatment:RT+aCD25 treatment:RT+aCD25 treatment:RT+IL2v treatment:RT+IL2v treatment:RT+IL2v treatment:RT+aCD25+IL2v treatment:RT+aCD25+IL2v treatment:RT+aCD25+IL2v L-asparagine 586444.2753 434542.1841 961975.2223 539055.3647 447839.7644 442767.0132 787620.7942 485032.1804 851599.9597 826811.8654 384998.6725 489281.7336 L-aspartate 690176.2327 835055.3693 3963730.93 2104054.202 994971.7122 1708723.954 2331034.582 3355673.366 2639876.232 1819142.692 1498987.896 2326072.553 L-glutamate 2051254.196 2482912.119 8692294.043 4786916.212 2894201.643 3883178.509 5011460.217 7199182.303 5316197.058 4117446.96 2613792.689 5331166.542 L-glutamine 6111192.668 8524296.362 9187758.811 5593137.703 5374501.775 5034354.39 5975518.611 6613735.079 5814310.66 7243216.628 6091927.418 6584052.082 L-histidine 634741.8216 715811.3578 541124.249 426383.2098 358407.808 538699.0413 519017.3414 487901.216 535684.9281 387360.3899 334025.267 467847.7775 L-threonine 1014189.588 1297422.532 1320225.163 845815.1633 520321.6664 1217846.744 929728.6109 929567.3982 1000774.317 734012.7975 747558.9757 1048887.524 L-tryptophan 5668911.008 4221013.463 3900371.476 6567824.558 5001467.224 9887412.665 8514034.167 8392443.829 8734605.953 7790998.371 8993035.411 8952374.954 L-valine 5299224.387 2397056.351 4227898.88 3885321.101 2194485.554 2862924.958 3249445.606 2421248.829 3466627.533 2604014.868 2395888.644 2956485.325 L-cystine 634889.7059 1287289.537 1418770.16 281312.507 263674.338 233304.0626 317941.0014 347989.2888 316581.2496 384348.4263 284165.9179 240187.04 AMP 28247.11389 9270.929507 32976.86762 39936.20782 25813.59657 35981.84434 13981.71394 18042.21995 26074.97658 23206.41364 28318.67541 28464.22695 Adenine 63064.35107 48325.13936 32119.47922 119531.8272 36558.8145 53046.48392 48541.69363 39370.20646 40824.9192 36298.78252 37000.19766 44814.97949 Cytidine 98388.93616 162887.2839 199103.984 117938.8995 106715.1527 97831.98726 106879.2328 107291.2323 109302.0654 119288.2381 67160.3683 102000.6814 Thymidine 156264.9617 70733.86032 61197.52981 108629.7217 88832.39831 62958.32757 73655.49423 60681.96498 75674.88819 103006.8771 65376.98965 79754.52799 Inosine 493576.6035 398359.76 193653.4058 360948.6869 412819.2113 412639.0604 548085.3912 413661.3982 576635.2335 437366.8587 444089.6033 430477.7415 (S)(+)-Allantoin 1417307.054 2689339.019 2569988.369 546068.5322 660173.9264 704664.6087 793132.6562 837435.8975 675246.9649 716419.7151 793966.7227 660543.3592 Urate 8951203.125 7619972.609 16293254.07 13230714.96 15323519.9 8699342.993 13926366.52 11350486.43 14870688.44 17455591.93 7524026.394 11137378.1 2',3'-Cyclic CMP 34024.98762 29054.47267 48483.73953 23188.04916 15714.29277 29034.2183 19305.74423 17465.40585 20957.30511 19315.27247 18579.30025 18645.21638 5-6-Dihydrothymine 417418.5924 564365.0378 598239.7388 397455.2095 412474.6482 309507.4734 437787.7603 428352.6141 396815.0241 511183.8105 416145.0958 382733.6242 Phosphate 11490065.2 23149483.36 21519682.69 17499189.11 20031599.3 30369704.58 20904152.3 25719999.63 16870888.29 21015587.52 14784757.51 24536752.95 Diphosphate 122923.1007 479345.4649 588054.8688 415947.1888 410345.2412 692718.0006 420332.7713 704310.3982 265215.5132 542369.8101 276983.5129 479573.5383 D-Glucose 16219957.46 16920606.66 4944959.622 18849900.72 16914586.9 17675012.21 22123990.54 18264487.59 27509747.53 24554546.17 19763766.01 16937118.08 D-Glucose 6/1-phosphate/Fructose 6-phosphate 266560.1892 355866.4653 2690017.822 2151410.493 549309.8843 619935.6905 636045.1811 369068.1724 679162.6924 416490.5484 308909.8042 508241.6638 D-Fructose 1-6-bisphosphate 41208.20422 117910.3053 65759.52107 37463.22206 52461.05806 36931.28429 41340.90486 58925.05739 38903.19874 113162.0509 66547.31553 83408.01899 D-Glyceraldehyde 3-phosphate/Glycerone phosphate 57625.76795 84145.1134 112550.7367 519783.1787 207155.2506 153438.1855 106796.1934 106460.757 150318.6238 117550.8675 70255.01163 141593.5287 2/3-Phospho-D-glycerate 25899.46803 35297.26038 134632.6816 241739.8312 76547.85411 109990.0604 92162.42948 89989.69297 93668.36157 69460.98369 33568.13237 86129.07562 Phosphoenolpyruvate 21041.44847 20205.82769 93728.26845 122485.1764 37831.28326 37949.32332 53718.40459 42803.65266 64871.22325 43255.9342 11596.21936 74763.17265 Pyruvate 5160385.034 4890806.856 4633028.672 3876730.814 3755746.839 4441957.893 4103820.106 5186724.932 3308932.563 4213988.59 4609312.217 4747196.631 Lactate 115171609.2 105342308.1 77434199.26 152709333.6 130669138.7 106140282.7 149987909.4 162408395.8 165648861.8 136232426.4 74758229.23 138981456 Mannitol 205100.045 218797.6167 151867.5203 185984.2529 165997.5019 175237.8172 208816.1344 198955.2111 230596.5222 154454.7956 113043.1974 226885.0972 D-Ribose 517054.2584 1349708.35 368718.813 775992.0248 533174.7812 604784.9112 757422.0792 493454.3458 845005.8314 758976.3011 606028.5617 429767.9147 Citrate 16396516.49 20130803.37 30212154.28 18041596.76 14327832.84 25471399.38 20472582.08 22649042.63 17552006.32 18586333.96 22478006.01 11538769.06 2-Oxoglutarate 571148.7373 380576.7534 506260.3484 353807.6106 549741.4973 830403.9437 375937.5898 686581.6726 447121.2377 332213.4085 516197.6552 435902.5788 2-Oxoglutaramate 57213.43263 66135.06397 146672.5651 71249.65014 39427.96608 48872.97114 66135.91361 37108.33786 71328.50028 54876.68542 36917.23288 55976.67574 Succinate 9931673.078 8003645.632 2740409.217 16438966.64 18839542.69 7927611.373 13916006.8 7529639.224 16819649.37 16182946.41 5075950.461 11879483.92 Fumarate 210164.6418 150364.9217 151689.3429 221679.6596 188108.0193 238069.1622 150878.0025 263099.1219 226773.394 186799.0187 171504.0197 152939.8199 Malate 4054804.299 2583926.858 2628178.268 3887835.086 3441609.172 4214837.645 2858142.938 3545366.326 3717603.098 3195956.994 2495404.381 2246353.551 Oxaloacetate 58886.88049 48078.10082 71864.64011 47788.89756 57484.20976 46574.01414 49209.29038 63237.33838 72264.39689 46415.96959 46806.50774 51629.46382 2-Hydroxyglutarate/Citramalate 520343.1663 393556.9467 440168.3517 969227.3784 1214840.75 1053501.555 1054341.401 818797.9304 1313670.352 1056179.421 709458.3907 853597.3685 Sedoheptulose 1-phosphate 51476.04211 37221.57859 180059.091 718641.8471 137052.6943 72255.8001 121788.713 60973.27904 140226.7334 96031.61108 49097.48757 113759.8735 alpha-D-Ribose 1-phosphate 568128.6035 638018.7502 1337914.275 4359280.389 2142811.405 4786270.092 868554.8244 1286029.801 896246.3183 1354934.651 943000.5156 1032491.545 Glutathione disulfide 115841.0092 44802.8326 120693.0074 604446.8126 305845.001 88907.46433 298258.8184 246499.4331 482730.2279 209664.9129 81682.03363 249300.0348 5-Oxoproline 957168.9573 1176073.485 2672495.006 1346014.701 919880.1353 858798.0544 1182610.417 1229288.896 1536245.339 1138674.164 743092.845 1106981.401 S-Glutathionyl-L-cysteine 1531974.557 913890.3379 1282950.637 1496719.172 1111453.662 1047132.543 1107450.613 929943.4664 1095400.382 1228751.803 900016.2508 1009389.977 Ascorbate 84278790.38 100240270.9 2763051.367 3249084.06 2589872.722 8865116.676 3491094.927 75394568.39 4002082.286 147703168.1 118949186.7 3794709.077 Dehydroascorbate 524024.0093 587432.6472 490708.9362 393627.6263 327283.243 377136.7858 400577.3156 499427.4767 398786.8308 534137.7409 565365.1949 322259.4816 gamma-L-Glutamylputrescine 157597.135 332912.4148 548208.5171 1544921.488 946559.161 538417.683 549040.91 562711.9624 1558322.99 766648.113 575681.5814 1019786.065 (5-L-Glutamyl)-L-glutamine 888495.0007 1092119.807 1809836.333 389349.9761 622382.1752 662643.7049 743631.5482 760250.507 810761.4014 626424.4647 807275.2215 679767.528 5-L-Glutamyl-taurine 63458.7139 94495.72955 196081.2359 29522.53371 32155.02029 41291.90599 34339.93741 36140.27965 35029.59245 24090.41302 35985.79798 20535.48144 N-Acetylneuraminate 61476.71411 150428.3306 211143.9639 70191.0845 65119.70976 73658.96044 64890.88496 54587.19011 85434.76718 63517.05909 62564.60473 50626.07872 N-Glycoloyl-neuraminate 137705.5265 196607.1864 449743.204 72463.01551 59813.68721 50619.03543 69241.62167 56114.7861 107314.7918 66589.11392 48599.58798 74607.20949 alpha-D-Glucosamine 1-phosphate 25712.93639 34514.37715 79542.27513 38041.99957 36742.27358 39906.01394 30142.38938 22525.95793 30030.20259 21950.1906 14060.57851 15462.85085 1-4-beta-D-Xylan 701067.2529 606803.2135 299537.2116 1092408.978 695719.2906 775772.443 1029150.039 616991.5657 1039447.131 1206849.023 898323.387 595968.4763 CMP-N-acetylneuraminate 10298.82255 2410.459558 9171.679425 63202.76651 30167.73869 12158.05292 36294.5083 21873.42454 44597.32083 20330.07737 6322.841508 19461.82625 Creatine 385167.1671 407943.1164 410649.9918 322327.4265 236061.0413 290637.0717 272812.0391 293788.8574 234507.7356 310271.5231 241934.9169 195229.0087 trans-4-Hydroxy-L-proline 230845.9475 219357.1965 244543.7736 101585.737 86173.60415 84984.01845 117798.5046 154921.41 161739.8549 156849.8084 143133.0886 135234.6114 N-Succinyl-L-glutamate 5-semialdehyde 130946.9124 106220.9612 191886.0595 110880.5009 84320.09337 120227.1752 157285.996 141278.1676 155063.5797 99735.61748 56849.94048 135694.6951 Taurine 10140692.78 11783466.91 21506494.39 11068750.58 7028614.423 9102449.677 7636154.493 9026798.83 7705771.326 9472765.94 5827611.783 6316487.941 3-Sulfocatechol 412227.5943 1040887.782 12921.66835 385081.1024 116476.6691 328464.9944 526195.9875 281445.2351 348703.8306 105586.2658 259030.1489 332532.9342 5-Hydroxyindoleacetate 81473.2927 242258.4455 68367.4885 114384.3918 55729.40055 60747.24207 66316.51255 59369.37818 58523.03134 51607.43597 39336.13939 67712.93567 Indolepyruvate 349923.2988 595415.0288 344760.5852 291178.6921 256662.9809 452172.135 456930.9079 447386.8607 479327.414 257877.7318 310741.0798 462184.0308 Indoxyl 3187.054936 12439.75586 9690.25445 11742.82037 4881.181073 12435.09606 16197.68148 11024.4923 13550.31739 6700.509877 8347.839309 8584.697702 quinolinic acid 130805.5975 213077.2933 247143.0886 101980.3321 109823.9915 108427.0094 145115.9824 119856.705 129946.2426 129035.5728 161491.8991 90962.81168 L-Adrenaline 19877.21718 4401.956782 1067.490304 8033.284896 5651.205486 7273.476374 13234.71902 7535.973046 10080.25958 2999.918132 5142.755475 11481.45626 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione 190644.762 268848.7786 116963.8529 244217.2959 280151.1152 296900.2111 260722.4375 230935.9391 250246.1411 268909.3574 235115.9377 223747.916 Glycerol 3-phosphate 744132.8992 730244.5121 2418212.769 1560778.315 1179918.234 1539017.494 1664842.831 1403032.697 1456670.386 1016839.373 1078452.335 1409897.437 Ethanolamine phosphate 90215.38639 88914.62835 366877.7879 171904.8252 114447.8579 130967.9224 144637.1825 150210.8478 133608.9864 133853.0679 67733.50534 83445.02921 Sphinganine 1-phosphate 123018.4457 122396.0957 97717.45878 77915.37752 100915.9796 169109.5321 182063.2726 196443.7396 180141.5246 131647.6469 130273.8368 121746.2563 Butanoic acid 120189.309 67011.90703 118784.1462 382509.6719 80447.63567 130767.24 126287.9246 134305.921 293432.951 90494.32103 80427.47404 66816.40272 Hexanoic acid (caproate) 144058.1751 139273.8525 80313.01262 498089.7203 148134.459 260798.3038 297152.403 195770.8901 341482.2465 214226.6821 174308.9618 95297.54251 Heptanoic acid 114431.9082 133099.9134 161540.9897 683487.5534 158895.8392 476318.5424 294324.0333 212714.3868 476331.3924 188004.9803 149066.4325 217445.0204 Octanoic acid (caprylate) 137262.9519 92037.66945 103855.1024 283733.567 140508.4035 191404.0817 250228.6848 100095.0454 189283.3187 167664.1042 144844.3925 81345.92747 Nonanoic acid (pelargonate) 335606.7903 245292.907 280444.1326 1081044.337 436106.0019 709686.5156 546590.5033 539611.1015 1060214.843 329674.2088 323973.2902 336531.8282 Decanoic acid (caprate) 69788.86177 78173.56189 97645.69819 153612.6056 70055.4141 129280.8021 120687.7636 100574.776 177476.9967 89846.20516 70550.06835 61011.2026 Dodecanoic acid 117360.8354 137452.8046 113379.0753 199181.0703 103742.9984 134465.6013 155941.7203 156181.1207 240602.329 191040.7004 150928.5453 71064.76445 Tetradecanoic acid 498109.0486 334271.5432 396916.012 931119.4135 746792.1564 876789.8325 1092285.201 1294432.758 1336361.093 743419.9506 995636.9944 547147.0332 Hexadecanoic acid 5175433.569 3920303.344 7220317.307 10555846.27 10231829.41 12265918.3 11179142.66 11082956.01 11121473.08 9027757.499 12275486.29 6499999.347 Octadecanoic acid 10539863.8 8293092.632 29847999.88 15935410.83 14326535.01 20255625.61 16930351.8 12388535.24 17850180.29 16222972.14 16770090.66 8961381.142 Tetradecenoic acid 110609.7794 47261.9082 39103.78459 96441.82349 107636.5883 119924.1793 67315.78428 125497.576 178450.5346 176765.9604 195061.824 48670.49573 Hexadecenoic acid 624773.5379 314398.619 518898.5874 2565821.674 1674208.942 3017197.523 2594013.729 3113784.943 4349618.073 2661871.868 2941554.351 1393484.208 Octadecenoic acid 3573828.496 1628191.862 5939180.197 6506749.137 5761552.512 6828502.518 7651807.533 7004318.021 9505465.964 7233412.299 9353715.326 4250398.976 Linoleate 5384170.45 3253704.332 4688214.58 10868911.76 6707458.714 8221053.405 10585234.81 7855538.897 10768806.55 10085346.28 9866335.417 4376456.093 Octadecatrienoic acid 501110.5856 428808.2095 135969.9755 1275503.951 804951.3605 979579.3294 1346379.264 1010797.094 1386946.211 889366.602 883100.8283 605210.9079 Eicosatetraenoic acid 1006353.882 599773.8832 1831598.529 1337642.421 1478288.235 1506182.337 1693942.999 1810114.201 2272399.554 1532581.009 1694752.973 1022176.989 Eicosapentaenoic acid 46549.78915 33541.53593 152243.7928 108670.0423 84133.17498 103871.7525 137803.8861 130480.6173 175343.9236 82998.65946 115513.4894 52527.83889 Docosahexaenoic acid 1030424.379 455545.0037 1930429.912 923421.4856 967677.1081 794306.2035 1152278.537 675060.7329 1089995.364 1232885.261 1581462.361 462596.518 Dodecanedioic acid 372085.0614 504182.4107 801832.1298 2275157.84 1087757.398 875904.1291 802452.845 854653.774 1375461.472 1088602.323 757979.7329 1164743.295 (8Z-11Z-14Z)-Icosatrienoic acid 98554.56222 31225.67064 91417.56674 251540.8721 183513.6803 214641.9656 232190.6908 237261.7755 388267.1729 139997.4895 246333.7419 117967.3798 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid 93299.57848 31779.75743 78825.33832 115112.6421 86643.19281 95708.57528 133202.0355 91742.05103 144920.1786 87285.6132 131876.6952 71323.65466 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name KEGG ID parent medRt L-asparagine C00152 131.0449 0.599 L-aspartate C00049 132.0288 0.590 L-glutamate C00025 146.0446 0.599 L-glutamine C00064 145.0606 0.617 L-histidine C00135 154.0610 0.677 L-threonine C00188 118.0496 0.631 L-tryptophan C00078 203.0819 1.675 L-valine C00183 116.0703 0.649 L-cystine C00491 239.0150 0.612 AMP C00020 346.0546 0.628 Adenine C00147 134.0459 0.646 Cytidine C00475 242.0771 0.620 Thymidine C00214 241.0823 0.643 Inosine C00294 267.0723 0.614 (S)(+)-Allantoin C02350 157.0356 0.629 Urate C00366 167.0203 0.621 2',3'-Cyclic CMP C02354 304.0390 0.818 5-6-Dihydrothymine C00906 127.0499 0.624 Phosphate C00009 96.9681 0.595 Diphosphate C00013 176.9348 0.585 D-Glucose C00031 179.0553 0.633 D-Glucose 6/1-phosphate/Fructose 6-phosphate C02965 259.0221 0.581 D-Fructose 1-6-bisphosphate C00354 338.9933 0.615 D-Glyceraldehyde 3-phosphate/Glycerone phosphate C00118 168.9892 0.593 2/3-Phospho-D-glycerate C00631 184.9848 0.578 Phosphoenolpyruvate C00074 166.9741 0.573 Pyruvate C00022 87.0073 0.619 Lactate C01432 89.0229 0.622 Mannitol C00392 181.0704 0.627 D-Ribose C00121 149.0446 0.616 Citrate C00158 191.0187 0.582 2-Oxoglutarate C00026 145.0133 0.565 2-Oxoglutaramate C00940 144.0289 0.602 Succinate C00042 117.0178 0.575 Fumarate C00122 115.0023 0.581 Malate C00149 133.0131 0.576 Oxaloacetate C00036 131.0001 0.605 2-Hydroxyglutarate/Citramalate C02630 147.0290 0.584 Sedoheptulose 1-phosphate C06222 289.0331 0.580 alpha-D-Ribose 1-phosphate C00620 229.0113 0.584 Glutathione disulfide C00127 611.1444 0.550 5-Oxoproline C01879 128.0340 0.607 S-Glutathionyl-L-cysteine C05526 425.0803 0.581 Ascorbate C00072 175.0240 0.598 Dehydroascorbate C05422 173.0078 0.582 gamma-L-Glutamylputrescine C15699 216.1316 1.696 (5-L-Glutamyl)-L-glutamine C05283 274.1043 0.585 5-L-Glutamyl-taurine C05844 253.0495 0.584 N-Acetylneuraminate C00270 308.0986 0.600 N-Glycoloyl-neuraminate C03410 324.0934 0.589 alpha-D-Glucosamine 1-phosphate C06156 258.0381 0.591 1-4-beta-D-Xylan C02352 131.0340 0.635 CMP-N-acetylneuraminate C00128 613.1407 0.555 Creatine C00300 130.0610 0.629 trans-4-Hydroxy-L-proline C01157 130.0496 0.622 N-Succinyl-L-glutamate 5-semialdehyde C05932 230.0646 0.615 Taurine C00245 124.0061 0.620 3-Sulfocatechol C06336 188.9856 0.639 5-Hydroxyindoleacetate C05635 190.0517 0.636 Indolepyruvate C00331 202.0503 1.683 Indoxyl C05658 132.0443 1.674 quinolinic acid C03722 166.0155 0.622 L-Adrenaline C00788 182.0814 1.681 3D-(3-5/4)-Trihydroxycyclohexane-1-2-dione C04287 159.0290 0.605 Glycerol 3-phosphate C00093 171.0053 0.579 Ethanolamine phosphate C00346 140.0104 0.594 Sphinganine 1-phosphate C01120 380.2569 3.785 Butanoic acid C00246 87.0437 0.633 Hexanoic acid (caproate) C01585 115.0750 1.721 Heptanoic acid C17714 129.0908 1.818 Octanoic acid (caprylate) C06423 143.1065 1.973 Nonanoic acid (pelargonate) C01601 157.1222 2.054 Decanoic acid (caprate) C01571 171.1380 2.134 Dodecanoic acid C02679 199.1695 2.308 Tetradecanoic acid C06424 227.2011 2.561 Hexadecanoic acid C00249 255.2326 2.957 Octadecanoic acid C01530 283.2640 3.541 Tetradecenoic acid C08322 225.1855 2.363 Hexadecenoic acid C08362 253.2169 2.605 Octadecenoic acid C00712 281.2483 2.998 Linoleate C01595 279.2326 2.657 Octadecatrienoic acid C06427 277.2171 2.445 Eicosatetraenoic acid C00219 303.2327 2.557 Eicosapentaenoic acid C06428 301.2172 2.385 Docosahexaenoic acid C06429 327.2327 2.456 Dodecanedioic acid C02678 229.1440 1.730 (8Z-11Z-14Z)-Icosatrienoic acid C03242 305.2485 2.748 (7Z-10Z-13Z-16Z-19Z)-Docosa-7-10-13-16-19-pentaenoic acid C16513 329.2487 2.638 METABOLITES_END #END