#METABOLOMICS WORKBENCH Lu_Group_20220325_055333 DATATRACK_ID:3139 STUDY_ID:ST002121 ANALYSIS_ID:AN003472 PROJECT_ID:PR001346 VERSION 1 CREATED_ON March 25, 2022, 11:17 pm #PROJECT PR:PROJECT_TITLE Functional metabolomics analysis of pancreatic cancer tissues with gemcitabine PR:PROJECT_TITLE treatment PR:PROJECT_TYPE Targeted MS quantitative analysis PR:PROJECT_SUMMARY Characteristics of pancreatic cancer tissues metabolomics with gemcitabine PR:PROJECT_SUMMARY treatment in cell derived xenograft models PR:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University PR:DEPARTMENT Shanghai Center for Systems Biomedicine PR:LABORATORY Lu Group PR:LAST_NAME Lu PR:FIRST_NAME Haitao PR:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, Shanghai, 200240, China PR:EMAIL haitao_lu@sjtu.edu.cn PR:PHONE 15221478139 #STUDY ST:STUDY_TITLE Functional metabolic molecule were identified as novel therapeutic targets to ST:STUDY_TITLE facilitate gemcitabine treatment against pancreatic cancer ST:STUDY_SUMMARY With the development of frontier technologies in system biology, traditional ST:STUDY_SUMMARY omics-drove phenotypic studies are insufficient to decipher the diseases. ST:STUDY_SUMMARY Therefore, for a thorough understanding of the molecular mechanisms of diseases ST:STUDY_SUMMARY to investigate novel drug targets, traditional phenotypic studies must be broken ST:STUDY_SUMMARY through to the functional exploration of molecules. Meanwhile, the intuitive ST:STUDY_SUMMARY role of small molecule compounds (metabolites) in pathogenesis, precision ST:STUDY_SUMMARY diagnosis and therapy are gradually recognized compared to macromolecules such ST:STUDY_SUMMARY as DNA, RNA and proteins. Therefore, we pioneeringly proposed Spatial Temporal ST:STUDY_SUMMARY Operative Real Metabolomics (STORM) strategy that established a relationship ST:STUDY_SUMMARY between metabolic phenotypes and functions to accurately character abnormal ST:STUDY_SUMMARY metabolisms and further identify operative functional molecules as novel ST:STUDY_SUMMARY therapeutic targets. Here, given the difficulty of pancreatic cancer (PC) ST:STUDY_SUMMARY treatment and the high resistance of clinical drugs, we were committed to ST:STUDY_SUMMARY explore new targets and drugs of pancreatic cancer from a small molecular ST:STUDY_SUMMARY functional perspective via STORM strategy. Fortunately, based on targeted ST:STUDY_SUMMARY metabolomics, we found that gemcitabine, one of the most effective clinical ST:STUDY_SUMMARY anti-PC drugs, served as a dual modulator that promote the accumulation of ST:STUDY_SUMMARY functional metabolic molecules in purine metabolism to activate down-streamed ST:STUDY_SUMMARY kinases. And the quantitative consequences of related enzymes annotated the ST:STUDY_SUMMARY unique molecular mechanisms of purine metabolism regulations by gemcitabine. ST:STUDY_SUMMARY Collectively, we broadened the cognitions of gemcitabine in tumor inhibition, ST:STUDY_SUMMARY providing potential strategies for treating PC with small molecules ST:STUDY_SUMMARY modification. Even more importantly, with the integration of multiple frontier ST:STUDY_SUMMARY technologies, the STORM strategy has proven to be well adapted to the phenotypic ST:STUDY_SUMMARY era of functional molecules devoted to innovate molecule mechanism annotation ST:STUDY_SUMMARY and therapeutic discovery. ST:INSTITUTE Shanghai Center for Systems Biomedicine, Shanghai Jiaotong University ST:LAST_NAME Lu ST:FIRST_NAME Haitao ST:ADDRESS 800 Dongchuan RD. Minhang District, Shanghai, ST:EMAIL haitao_lu@sjtu.edu.cn ST:PHONE 15221478139 #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 - M-1 Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline RAW_FILE_NAME=M-1 SUBJECT_SAMPLE_FACTORS - M-3 Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline RAW_FILE_NAME=M-3 SUBJECT_SAMPLE_FACTORS - M-4 Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline RAW_FILE_NAME=M-4 SUBJECT_SAMPLE_FACTORS - M-5 Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline RAW_FILE_NAME=M-5 SUBJECT_SAMPLE_FACTORS - M-6 Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline RAW_FILE_NAME=M-6 SUBJECT_SAMPLE_FACTORS - M-7 Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline RAW_FILE_NAME=M-7 SUBJECT_SAMPLE_FACTORS - G-1 Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml RAW_FILE_NAME=G-1 SUBJECT_SAMPLE_FACTORS - G-2 Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml RAW_FILE_NAME=G-2 SUBJECT_SAMPLE_FACTORS - G-4 Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml RAW_FILE_NAME=G-4 SUBJECT_SAMPLE_FACTORS - G-5 Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml RAW_FILE_NAME=G-5 SUBJECT_SAMPLE_FACTORS - G-6 Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml RAW_FILE_NAME=G-6 SUBJECT_SAMPLE_FACTORS - G-7 Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml RAW_FILE_NAME=G-7 #COLLECTION CO:COLLECTION_SUMMARY Tumor tissues were stripped from euthanized mice for further assays CO:SAMPLE_TYPE Subcutaneous tumor tissues of pancreatic cancer #TREATMENT TR:TREATMENT_SUMMARY All mice are fed at a constant temperature of 20-26℃ with a free choice of TR:TREATMENT_SUMMARY standard food and water with 12-hour light/dark cycle.After 2 weeks acclimatized TR:TREATMENT_SUMMARY breeding, Aspc-1 cells were injected into right armpit of nude mice when they 8 TR:TREATMENT_SUMMARY weeks old. When solid tumors can be stably observed, treating mice with 25mg/kg TR:TREATMENT_SUMMARY gemcitabine twice a week by intraperitoneal injection of Gem-treated group, TR:TREATMENT_SUMMARY meanwhile, the control group received the same volume of saline. Measuring tumor TR:TREATMENT_SUMMARY volume every two days. 21 days later, tumors were stripped and weighed, parts of TR:TREATMENT_SUMMARY which were embedded in paraffin for immunohistochemistry, and the residues were TR:TREATMENT_SUMMARY kept in -80 degree refrigerator. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 100-130 mg tissue samples tumor tissues have to be broken by oscillation with SP:SAMPLEPREP_SUMMARY 60HZ and 2 minutes in iced 80% methanol solution (mixed with internal standard SP:SAMPLEPREP_SUMMARY 0.001mg/ml 4-chloro-DL-phenylalanine). centrifuging at 20,000 g for 10 min at 4 SP:SAMPLEPREP_SUMMARY °C, and mixing the supernatants with 800 μL ice-cold acetonitrile. Then the SP:SAMPLEPREP_SUMMARY supernatant obtained by centrifugation was filtered through a 0.22 µm organic SP:SAMPLEPREP_SUMMARY phase membrane, blown dry in nitrogen, reconstituted in 100 µL of water and SP:SAMPLEPREP_SUMMARY transferred to vials for metabolomics assay. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Agilent 1290 Infinity CH:COLUMN_NAME Waters Acquity HSS T3 column (100 mm×2.1, 1.8 μm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6495 QQQ MS:INSTRUMENT_TYPE Triple quadrupole MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Agilent MassHunter Workstation Data Acquisition Agilent MassHunter #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS 13 MS_METABOLITE_DATA_START Samples M-1 M-3 M-4 M-5 M-6 M-7 G-1 G-2 G-4 G-5 G-6 G-7 Factors Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline Treatment:2 times per week with 3 weeks consecutive respectively intraperitoneal injection with 0.2ml mormal saline Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml Treatment:2 times per week with 3 consecutive respectively intraperitoneal injection with 25mg/kg gemcitabine in 0.2ml 2,4-Diaminobutyric acid 1346538.08 1280806.547 1210050.105 1224105.545 1222627.533 1486285.865 1264246.587 1209203.035 1751339.784 1426179.308 1451171.599 3861619.379 Eupatorin 103877.4575 47555.34854 30436.8426 55638.37528 22338.38217 169807.2527 30280.46299 152231.6991 72031.82933 60110.26969 132830.0124 112845.285 Isoleucine 3146843533 3348853488 3412900322 3283090681 3583282005 3751306525 2737078702 2604730459 4390277525 3023025562 3924689232 3112317797 2-Aminoimidazole 396917.2657 617766.5479 552726.876 482008.0732 759813.5387 952516.1019 1081699.181 669647.624 980897.3642 541972.0579 752511.0655 739095.7625 Acetylcholine 950228.1815 684891.3059 649332.9704 565802.3656 636879.6167 739437.8722 605067.2803 726433.9255 1091273.933 877021.1494 858439.9593 927005.6756 L-Norleucine 2083134380 2016131105 2092097707 2072398003 2133524694 2407511921 2017705316 1932656613 2701446404 2123825752 2322623176 2173807667 3-Phenylpropionylglycine 104790.9872 92979.02188 179968.9073 134479.5029 28658.36914 134731.2331 50565.22943 93252.01499 43308.40542 83645.06498 39814.20928 113099.3438 L-Citrulline 1148462.666 659570.7215 496282.3728 333183.151 499986.3653 981975.3354 296149.2347 505099.3937 954769.6481 532013.3231 826929.3916 594549.5196 L-Asparagine 382022.7255 511232.0261 203567.7112 398611.3242 696630.2885 527525.5049 677079.1912 664693.0468 866679.2721 734523.7621 824477.2164 491006.4468 Normetanephrine 2985705.105 1882925.281 990328.5214 207583.9926 2910154.117 2140442.73 1898347.236 3687880.156 1567726.163 2205107.409 1789404.387 1166860.853 L-Kynurenine 23436753.31 30477444.83 19859911.22 18343990.69 26962252.42 19205759.73 15882794.28 12524870.51 41220841.93 16932335.01 27225500.88 18641953.83 Nicotinic acid 21376101.83 16651148.78 20614121.47 15373549.26 17329609.08 23320807.53 21193567.94 23515906.89 24035355.87 24539346.91 24834760.61 20958061.9 N-Acetyl-L-methionine 5407439.162 4802418.943 5908809.956 4809110.571 5948926.464 6588652.396 4508784.948 5255502.763 6608030.45 5755589.547 6403113.664 5422512.254 Trimethylamine N-oxide 183507.4582 325041.8163 781130.8046 201345.05 201154.8706 219729.8358 512681.1631 118044.5463 616519.7191 1020483.791 318269.2245 647507.6614 5-Methylcytidine 2372504.597 2768303.006 4447529.993 2746376.438 2300667.038 2373717.661 2721598.549 1939991.879 3038319.434 1586329.91 2490533.657 2308935.407 Guanidineacetic acid 1008833030 895715905.9 993516465.2 927016074 859188065.8 1026474224 900234651.7 783605172.6 1097593389 961113296.9 1023434376 846768515.4 L-Cysteic acid 622086.0936 501258.0952 341038.682 289009.875 571466.0003 592556.2417 382273.5364 298617.6826 595640.4212 676589.1456 484531.9541 807345.041 Pyridoxal 4788255.705 10322166.27 4790118.121 6553792.749 15601227.94 19028028.19 11383587.21 10050647.08 13996297.77 6561848.257 10903989.33 11625738.64 Gamma-Aminobutyric acid 989766.9202 1014201.163 738469.4845 689729.9222 510526.8606 768833.0169 1110936.095 1041341.61 1530883.455 1343751.795 1085652.595 996237.4398 L-Proline 452128057.6 353989544 369958475.9 307097701.7 364512003.8 428993894.9 374304913.6 414531022.3 462165622.4 334787742.4 407385834.1 405398065.7 L-Histidine 2874547.564 4005897.603 5902404.26 3223654.795 4542756.366 4119436.843 1920727.94 2121206.86 4324909.733 2639560.173 3184225.189 2934140.416 L-Methionine 300508350.6 309644539.9 340037197.8 270322888 307632453.2 308567295.8 271397897 267475414.4 295534331.6 307951518.3 222865086.9 285383843.7 L-Leucine 3146843533 3348853488 3268684112 3044374582 3583282005 3751306525 2750673508 2674457443 4390277525 3023025562 3924689232 3112317797 L-Phenylalanine 1407250592 1396530808 1371704173 1352651151 1459216681 1534247158 1356775114 1325940288 1893809151 1485162677 1564753364 1551071092 L-Aspartic acid 4427678.256 4014181.922 2545282.303 2705619.412 4864340.351 5603879.266 4803672.452 5755028.294 5853693.076 5615499.841 5116389.194 8939958.959 L-Valine 1924896182 1792464010 1869162713 1687397216 1648326010 1933374667 1640954601 1545775891 2055995971 1807560472 1965937591 1520010160 Hippuric acid 5830223.674 5060270.511 29555258.14 5492355.59 1226943.068 4334525.979 10439436.63 7384667.749 3538666.905 14593776.71 1833070.661 13087826.71 6-Aminocaproic acid 26250136.62 26537501.5 25117773.57 19512277.37 22755039.07 31270386.19 27502117.8 24836590.26 34652170.24 28733598.18 25670263.3 32327232.23 Cholesterol 27800418.27 22051351.91 21316218.65 17156358.93 7790299.091 27631788.74 26088468.74 27321315.66 242112.0376 28970091.73 26491375.38 165613.9349 Beta-Sitosterol 66404328.54 46438244.06 44438816.84 77428839.04 36519804.35 43966010.84 31316365.96 26112941.68 52278534.02 37297417.43 23709670.74 42154393.33 2'-Deoxyuridine 52958.93288 47925.66034 89052.06101 45929.23248 45356.36403 47094.20996 52560.001 50782.44871 57490.22177 58400.67402 49659.45056 24218.336 Trans-4-Hydroxy-L-proline 3146843533 3348853488 3578805468 3081051352 3583282005 3751306525 2774790538 2624229801 4390277525 3023025562 3924689232 3112317797 Indole-3-propionic acid 266902.2269 236059.8152 637834.163 227055.8731 186021.6093 193913.1875 500004.2442 552084.3324 455124.5458 454108.0012 359282.5198 505412.3734 Sarcosine 16349340.12 13650761.17 12363219.25 11427334.66 13555230.04 15322968.06 15807532.36 12783536.41 14932530.06 14811885.24 11465330.79 16727922.68 2-Deoxyguanosine 10160414.06 12547834.88 7758982.401 5643430.431 15122075.62 11559046.28 10233523.32 8720385.316 14050903.58 10872623 10207697.91 12687452.94 Deoxycytidine 82317.58955 24900.73262 24986.80687 25372.72946 18232.08075 17355.83117 37175.39809 42192.06708 46411.4373 117673.7605 43197.36044 28929.32662 Dopamine 454085.5817 792354.5159 1624155.917 752287.4615 529789.166 573768.5424 799589.0365 843012.5043 646656.133 1209590.689 701630.1793 2046061.554 Isonicotinic acid 21376101.83 16651148.78 20614121.47 15373549.26 17329609.08 23320807.53 21193567.94 23515906.89 24035355.87 24539346.91 24834760.61 20958061.9 N-Acetyl-L-cysteine 55970.97892 25177.08847 58999.96636 41590.80776 22853.49015 42467.71979 26428.51001 29122.04098 99945.3776 67652.52439 44957.25663 72976.0288 Reduced glutathione 2283897.719 2381837.343 2215823.316 1322137.181 2146493.942 2108891.053 2296375.75 1833048.201 3391400.379 2857049.412 2782697.665 3332023.222 ATP 108565.1833 102715.7696 131116.1347 169892.3381 147515.5575 112543.8626 158927.9439 173512.954 210647.0719 80133.49023 94346.46236 107196.526 2-Deoxyadenosine 4143000.625 2129912.346 1681864.882 393518.58 2759902.025 1624831.538 3501135.011 5188020.864 960392.3043 4641255.206 2125713.333 10705628.01 Cytidine monophosphate 34878714.18 29793501.41 22288071.68 26456148.58 25265927.05 35558854.28 36008235.81 36541718.14 46615054.41 41462628.08 38121429.2 49800033.17 Biotin 578799.9749 833564.2984 346707.9268 583191.4367 1128771.179 854369.5131 607449.2339 499568.5762 1027143.646 494017.1503 1796361.285 610304.2904 Adenosine 1353924244 1316714469 1000758740 725166079 1289655791 1219945978 1498512736 1593954451 1388958891 1713612428 1498274291 1587874240 L-Homocysteine 640805.8848 601084.3653 670230.8271 502793.4925 657799.9186 857917.1346 562006.1993 422620.5866 1059366.096 610473.6539 707396.8056 645989.7058 Inosine-5'-monophosphate 115214412.6 31313433.76 104346641.4 8178918.163 174569041.2 54387786.71 70039721.37 132156742 61116939.72 192241209.1 110769920.8 59653642.35 Trimethoprim 17440.65591 7681.022272 6559.349686 16785.40826 14923.45292 5101.879535 7402.445103 4968.078266 6362.343666 20597.90573 26250.67859 11277.96046 Cytidine 5247348.584 2770233.84 4436965.965 2839124.033 3415127.297 2378734.156 3653221.558 3516213.931 3489105.751 13164917.42 4464850.148 3630828.982 N-Acetylglutamine 450558.2903 607219.3621 552123.4893 351217.5274 429499.1142 426670.8057 343904.9583 428780.9764 384486.6789 462422.4819 523578.7645 421675.5843 Betaine 58220381.24 60104712.73 53510209.03 37011618.03 83488712.63 72930333.49 67423801.41 59419340.17 101102785 86738682.16 94672669.06 90229699 Pyridoxal 5'-phosphate 1056597.08 1306047.388 1904036.043 1172270.084 978040.5674 960989.339 996684.7202 964371.2628 1496191.392 1317667.656 991677.2133 1542257.108 Indole-3-acetic acid 271907.2938 285548.9484 396655.1581 242012.6237 270600.5667 312635.1967 382768.5191 294042.895 411656.0883 459040.7526 355457.0208 489771.7348 Histamine 31483554 26414905.26 20325273.52 38569747.47 24652399 27895222 31200689.7 28709934.46 29457891.32 41590254.31 34492124.46 25071912.62 Tryptamine 641380.3508 560465.2025 687678.191 584929.5326 559743.7946 1094038.806 774245.6392 685137.069 339598.5354 396906.5941 463032.9498 264842.6089 L-Arginine 1814566.242 2971437.217 1877196.3 1706089.747 2588095.934 3101721.435 3171437.822 3733732.167 6596170.106 2947937.884 2953497.12 2996601.376 L-Lysine 10375255.32 10717694.26 14945353.07 9496103.163 13885291.75 10327167.79 19729689.75 11196559.28 14864009.78 6543533.934 7058791.57 19384624.01 Thymine 2407856.631 2384565.968 2655436.454 2767358.3 2924007.497 2895756.518 2729270.228 2696361.844 4935436.652 1706062.939 3044233.238 1073521.856 Putrescine 1087542.367 260512.1472 65766.83443 3185821.806 115802.643 955200.5233 955029.7822 855416.5419 267046.1348 206501.4194 249610.2072 211609.6443 Serotonin 2702495.571 4347471.225 3841360.103 3890468.765 2305690.097 2697996.495 3648162.402 2961300.861 3340699.805 4561180.926 3755300.898 2572205.34 Fmoc-cys(tbu)-OH 35250.99542 18499.99943 34110.89905 27521.72847 19490.72524 16905.8978 31768.18012 13852.67022 44139.12819 21573.67754 22114.17076 20759.18829 L-Carnitine hydrochloride 47548876.39 49843549.44 53242994.37 33634429.03 64578193.09 44553410.2 51106630.47 46294112.88 75452224.54 84136883.78 63327245.29 68244452.3 5-Aminolevulinic acid 7962047.612 8426773.289 6702023.286 8128288.246 9394684.735 9317898.878 8581438.206 7043699.763 12454436.14 9604319.829 8909505.296 10067134.86 5-aminosalicylic acid 2661318.758 4936340.038 7595253.857 4373269.213 2363189.702 2872953.984 4783955.114 4570940.103 3127289.831 7658165.995 4366108.769 6988297.509 Adenylosuccinic acid 409257885.4 606619826.1 547986566.5 167420201.5 672526848.1 477321388.1 703052021.7 705422457.4 942786253.8 1026691426 842537345 1022979548 Hexanoylcarnitine 27914150.36 24361946.72 20605084.17 32761627.58 14343423.64 18709099.81 31850183.34 31204134.34 31115449.88 44010213.92 24838102.63 20839529.15 Palmitoyl-l-carnitine 418683845.4 285177985.8 397960297.5 419589056.5 315235298.3 279199679.8 390701191.6 275232877.2 484462281.8 354124049.4 318174828.7 295544754.3 3-Guanidinopropionic acid 2173664.773 2394672.002 2163002.643 1748031.248 2459142.115 2821204.105 2462802.145 2461518.178 3272658.295 2856865.715 2661970.495 3129373.186 Daidzein 324383.8383 162244.6086 149865.5059 188934.4013 107315.3804 222665.574 230328.3149 112093.259 269758.3292 207618.8743 102019.629 131914.482 Acetylcarnitine 550492798.5 503571893.5 498366797.6 581119882.3 461218565.1 435916158.1 478423790.2 524369892.7 709671239.8 639774981.4 590912099.7 563878580 Adenosine 5'-monophosphate 396376734.4 196169209.8 243349760.7 120530333 247365175.1 155286502.1 463648623.8 578637574.8 287424523.1 621825310.6 534870627.5 632820537.3 Lipoamide 31818.73734 18086.87257 30055.22258 33809.58574 16546.76138 29123.1797 27568.46826 22696.37478 21687.19233 37687.54796 38392.65472 4133.720099 Sphinganine 13597793.77 9790981.379 11288342.57 15957314.04 8112052.654 5869254.675 11191919.11 9132042.233 18119283.99 10478234.8 4407387.098 7226872.176 5-Hydroxy-L-tryptophan 223512.1542 221000.8092 230034.4106 115887.5397 362346.1091 203010.8055 246980.911 210789.1931 278090.1467 293069.614 328281.434 218409.2242 Oxidized glutathione 243903796.5 278033579.1 233051210.4 173155741.4 250881693.6 252866965.6 331149556.3 247396153.2 293614358.2 341897413.3 307466251.6 278044594.5 3-Isobutyl-1-methylxanthine 56964.0714 33678.72602 44622.75853 57187.64966 28068.41437 50159.20224 48956.50748 50167.15225 52806.18382 53392.74756 50383.67584 33146.31745 2'-Deoxyguanosine 5'-monophosphate 777978.1519 601928.2041 564647.9207 139802.5736 422225.9011 425965.3012 1053804.954 1000371.406 382120.9954 906615.2395 824218.9343 1651442.001 2'-Deoxycytidine 5'-monophosphate 358103.9778 200425.7765 175304.276 257573.8048 257759.0852 255174.8466 230918.4224 264433.9476 283663.9196 341445.1868 208693.3563 246881.9952 Uridine 5'-monophosphate 11546103.33 5098619.977 3673765.016 1340251.689 3820834.76 3565996.696 11918484.6 15418341.55 5783726.518 15583043.01 9345106.657 22312154.14 S-(5'-Adenosyl)-L-homocysteine 66103497.72 63481767.05 66877392.59 47070054.27 65829076.66 69357964.01 68648876.49 61079487.69 84265995.91 86163290.15 82695634.52 32987700 cAMP 1430700.496 1772756.051 1909129.334 1450288.907 1696336.549 1310256.566 1909934.142 2016220.411 2465816.796 2514345.851 3001385.945 2444830.339 Cyanocobalamin 187168.211 132656.47 178707.9744 140235.537 127277.2797 144045.5631 129453.4662 127876.5476 132870.0537 191354.0247 153411.8057 128141.6358 Choline 2000326.175 1751098.024 2378181.718 2167112.427 1372583.749 2345031.893 2085532.461 2130358.124 2747700.483 2176503.344 2529412.012 2004775.517 Creatine 1096800201 1105636597 1028010376 883213519 1015593035 1234377097 1065802498 1008420889 1393794814 1176021055 1168555334 1333108269 Hypoxanthine 151412124.4 163853006.5 199224174.9 144244013.6 105726824.5 174860624.2 131317053.5 165665735.4 218771172.5 200814510.1 157667355.5 232551206.7 Spermidine 14167165.75 17082490.55 9560013.065 4979927.589 18123319.65 11866763.64 16453146.56 15117636.61 14919733.85 14709566.5 17439939.18 18747213.97 Thiamine 67027.13731 142584.3252 109888.7296 40982.5058 149034.1817 99189.94344 98130.20865 92733.92452 118542.8752 92631.09696 128280.3156 88823.33815 Inosine 835126607.5 840735809.4 748389492.7 858735446.8 840273701.2 955082517.3 867806453.4 768058410.2 1172197533 886555924.3 927980540.7 865720233.8 Ethyl 4-hydroxybenzoate 95965.12473 38545.60697 53294.21049 50424.56435 56182.08275 99248.29882 24248.07329 82318.99041 53521.04836 73118.80046 59211.36249 78534.71099 Cytosine 31483554 26414905.26 20325273.52 38569747.47 24652399 27895222 31200689.7 28709934.46 29457891.32 41590254.31 34492124.46 25071912.62 Glucosamine 301270.8608 263270.7395 298515.3094 325923.2066 260629.5853 267397.9976 335392.8065 239069.5451 299018.095 268252.7421 448707.6584 412816.3516 Guanosine 5'-monophosphate 100738966.9 74366464.18 39727268.39 8300348.604 75582540.16 52291211.97 99205739.65 113053865.4 115681053.7 122450114 143806411.7 95185533.55 Alanine 25883050.04 19030612.38 17118315.45 14677847.08 14405302.49 22897824.88 22927229.84 15313862.3 22349875.37 22830094.21 18864606.93 25168540.96 Uracil 215099398.9 206068334.7 150027074.9 166428276.7 163053111.8 250183386.3 202676510.4 187407982.1 253029027.5 223148909.5 134118668.1 202762717.8 Tryptophan 678813308.5 593136082.5 591697733.2 583457283 641743633.6 673204432.8 549771667.4 564836342.5 737574467.9 680881787.9 689675808.9 639289659.8 Adenine 120221338.4 125546671.8 61208480.04 29558188.47 141249990.3 89955444.56 162309800.2 180442905.1 82224253.53 195465398.7 170454899.9 120062532.8 p-Hydroxyphenylpyruvate 19282.07254 14721.59979 16299.56513 47836.59416 37154.99395 26993.65607 20195.33878 17357.05774 69312.54166 20628.95277 67027.31758 34316.89227 Indolepyruvic acid 7040390.898 6163463.131 7692353.169 3981004.526 5564401.879 6040648.787 7053594.142 7674389.673 5600412.106 8569029.309 5386811.887 6599996.216 3-Indoleacrylic acid 22654.07794 21886.1365 78734.43619 28301.39873 9381.417653 62396.21184 69954.14985 37646.45474 32250.65041 34486.33225 15508.68916 25765.11161 2-Methylhippuric acid 73961.58212 129270.9899 382434.1495 174666.7693 46549.16971 124844.4998 237391.2002 175230.0347 104228.4814 280921.9106 107442.157 182777.3014 Pyrogallol 832757.679 633676.9315 974961.7134 905219.6863 720099.0476 1055532.759 912100.062 711073.2111 1698882.718 687041.0582 993541.1106 191688.9202 Phosphoenolpyruvic acid 430905.2784 843470.881 345492.3321 523873.931 1039193.136 1014144.322 886929.4089 593310.2165 826780.7898 420666.312 609115.2803 631444.4258 Dehydrocholic acid 305335.3798 209922.3799 365480.9388 374347.8915 194871.0012 304269.9323 202139.4694 226322.2173 330946.6743 322914.8474 238132.0226 389097.552 Taurolithocholic acid 136018.283 119549.7367 114797.22 141782.3681 101035.802 106618.5179 155835.1521 96467.38127 218784.218 101574.0547 95225.14455 153414.6655 Taurohyodeoxycholic acid 71859.73174 70084.00066 77005.80814 313678.585 21632.27757 48183.38507 132924.9506 44988.16607 71195.43063 37541.08317 618189.4194 843799.5613 5-Dodecenoic acid 281916.7202 118964.3633 240375.2595 238367.0521 193386.9684 266124.7971 134659.9277 213406.3804 208722.785 203910.7078 236058.4113 193095.1366 Ethylmethylacetic acid 35496.35764 15213.84211 34741.75719 21760.04036 25145.50105 24667.29882 25242.7021 27155.16208 37626.85551 32187.93383 26862.17176 86130.30223 Arachidonic acid 46380.70316 72422.72822 102580.8969 139792.9439 31976.77672 37353.16427 56535.6851 57972.37605 46405.03858 41940.85167 41104.84024 64768.61774 Pelargonic acid 82380.05747 88175.63653 64521.97129 91672.6596 64389.85293 114499.2681 65439.51826 87811.8719 62988.99586 67690.08091 58966.76703 101552.0582 Salicyluric acid 11517.97328 15736.58105 50181.8844 24406.57762 12026.40581 13749.16091 49223.32196 62288.15359 16779.09506 105431.1024 11805.68253 1174.662468 Aminoadipic acid 2211615.505 1885416.342 1589810.878 1145695.448 1998506.134 1976063.318 2067865.258 3001275.685 2505107.027 3810167.167 2246191.456 2499465.621 Norvaline 1924896182 1792464010 1869162713 1687397216 1648326010 1933374667 1640954601 1545775891 2055995971 930331241.5 1965937591 1520010160 Pyroglutamic acid 211740590.8 266513224.5 199149154.9 172324131.1 295379076 320052821.4 459535343.5 266875000 507322332.7 284543988.3 297604407.4 368805917.4 Pipecolic acid 206536560.9 300884349.9 201558233.3 200327870.4 319195203.1 378156122.1 465011313.2 319918202.8 423878462.8 268113148.6 220145327.5 382232062.6 L-Glutamine 10337624.38 13091083.98 10450465.65 14352286.21 19404448.58 14706766.57 12443680.93 12797387.88 16357056.14 12973282.68 15309004 11558894.81 L-Ornithine 3792409.597 3568279.164 6193779.934 4474221.242 3106075.83 3305166.185 4537561.169 1954672.289 3902349.506 2113360.749 2987487.324 3681966.621 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name m/z RT 2,4-Diaminobutyric acid 119.11 2.1 Eupatorin 345.33 13.27 Isoleucine 132.18 2.48 2-Aminoimidazole 84.06 1.45 Acetylcholine 147.13 1.06 L-Norleucine 132.1 2.45 3-Phenylpropionylglycine 208.24 9.11 L-Citrulline 176.2 0.98 L-Asparagine 133.06 1.58 Normetanephrine 184.1 1.3 L-Kynurenine 209.22 4.27 Nicotinic acid 124.12 1.6 N-Acetyl-L-methionine 192.26 6.16 Trimethylamine N-oxide 76.15 1 5-Methylcytidine 258.25 1.61 Guanidineacetic acid 118.12 1.35 L-Cysteic acid 170.17 0.96 Pyridoxal 168.13 1.49 Gamma-Aminobutyric acid 104.13 0.98 L-Proline 116.14 1.06 L-Histidine 156.16 1.35 L-Methionine 150.22 1.55 L-Leucine 132.18 2.42 L-Phenylalanine 166.2 4.48 L-Aspartic acid 134.11 1.18 L-Valine 118.09 1.34 Hippuric acid 180.16 7.01 6-Aminocaproic acid 132.11 1.05 Cholesterol 387.3 12.79 Beta-Sitosterol 415.72 13.14 2'-Deoxyuridine 229.2 2.74 Trans-4-Hydroxy-L-proline 132.14 2.22 Indole-3-propionic acid 190.22 11.38 Sarcosine 90.06 1.03 2-Deoxyguanosine 268.27 3.76 Deoxycytidine 228.23 1.49 Dopamine 154.15 1.73 Isonicotinic acid 124.12 1.61 N-Acetyl-L-cysteine 164.2 2.01 Reduced glutathione 308.09 1.78 ATP 508.01 3.11 2-Deoxyadenosine 252.1 3.16 Cytidine monophosphate 324.21 1.19 Biotin 245.32 7.46 Adenosine 268.25 2.86 L-Homocysteine 136.05 2.05 Inosine-5'-monophosphate 349.06 1.46 Trimethoprim 291.3 6.05 Cytidine 244.23 1.37 N-Acetylglutamine 189.19 1.44 Betaine 118.16 0.99 Pyridoxal 5'-phosphate 248.15 1.68 Indole-3-acetic acid 176.1 10.03 Histamine 112.09 0.76 Tryptamine 161.23 6.46 L-Arginine 175.21 0.95 L-Lysine 147.2 0.79 Thymine 127.12 2.73 Putrescine 89.08 1.77 Serotonin 177.19 3.86 Fmoc-cys(tbu)-OH 400.16 13.3 L-Carnitine hydrochloride 162.1 0.99 5-Aminolevulinic acid 132.07 1.04 5-aminosalicylic acid 154.15 2.91 Adenylosuccinic acid 464.08 3.99 Hexanoylcarnitine 260.1 8.7 Palmitoyl-l-carnitine 400.34 13.3 3-Guanidinopropionic acid 132.14 1.06 Daidzein 255.07 11.65 Acetylcarnitine 204.21 1.51 Adenosine 5'-monophosphate 348.07 1.42 Lipoamide 206.35 9.8 Sphinganine 302.52 13.04 5-Hydroxy-L-tryptophan 221.23 3.89 Oxidized glutathione 613.2 1.76 3-Isobutyl-1-methylxanthine 223.25 10.12 2'-Deoxyguanosine 5'-monophosphate 348.07 1.66 2'-Deoxycytidine 5'-monophosphate 308.07 1.1 Uridine 5'-monophosphate 325.05 1.17 S-(5'-Adenosyl)-L-homocysteine 385.1 1.87 cAMP 330.22 3.26 Cyanocobalamin 678.5 6.78 Choline 105.1 0.96 Creatine 132.08 1.06 Hypoxanthine 137 1.64 Spermidine 146.17 0.77 Thiamine 266.12 1 Inosine 269.09 3.27 Ethyl 4-hydroxybenzoate 167.18 12.38 Cytosine 112.05 0.76 Glucosamine 180.09 0.75 Guanosine 5'-monophosphate 364.07 1.46 Alanine 90.1 1.07 Uracil 113.1 1.91 Tryptophan 205.1 5.87 Adenine 136.1 2.84 p-Hydroxyphenylpyruvate 181.05 9.23 Indolepyruvic acid 204.07 8.41 3-Indoleacrylic acid 188.07 10.89 2-Methylhippuric acid 194.08 7.71 Pyrogallol 127.04 2.73 Phosphoenolpyruvic acid 168.99 1.49 Dehydrocholic acid 403.25 12.15 Taurolithocholic acid 484.31 14.43 Taurohyodeoxycholic acid 500.31 11.8 5-Dodecenoic acid 199.17 13.23 Ethylmethylacetic acid 103.08 2.1 Arachidonic acid 305.25 14.1 Pelargonic acid 159.14 12.31 Salicyluric acid 196.06 8.35 Aminoadipic acid 162.08 1.08 Norvaline 118.09 1.34 Pyroglutamic acid 130.05 1.39 Pipecolic acid 130.09 1.39 L-Glutamine 147.08 0.79 L-Ornithine 133.1 2.18 METABOLITES_END #END