#METABOLOMICS WORKBENCH xliu68_20201110_135716_mwtab.txt DATATRACK_ID:2234 STUDY_ID:ST001611 ANALYSIS_ID:AN002645 PROJECT_ID:PR001036 VERSION 1 CREATED_ON November 30, 2020, 1:35 pm #PROJECT PR:PROJECT_TITLE Mouse model of sarcoma (STS) to characterize tumor vulnerabilities and identify PR:PROJECT_TITLE novel targets for anti-cancer treatment PR:PROJECT_SUMMARY Here, we use a genetically engineered mouse model of soft tissue sarcoma (STS) PR:PROJECT_SUMMARY along with metabolomics together with tracing technology to characterize tumor PR:PROJECT_SUMMARY vulnerabilities and identify novel targets for anti-cancer treatment. We PR:PROJECT_SUMMARY identified multiple metabolic pathways which are altered in sarcoma and may also PR:PROJECT_SUMMARY serve as potential targets. As a proof of concept, in this study, we used PR:PROJECT_SUMMARY metabolomics together with in vivo tracing approach and identified proline PR:PROJECT_SUMMARY metabolism as a potential target for anti-tumor treatment. PR:INSTITUTE North Carolina State University PR:LAST_NAME Liu PR:FIRST_NAME Xiaojing PR:ADDRESS Polk Hall, RM 128 PR:EMAIL xliu68@ncsu.edu PR:PHONE 9195154387 #STUDY ST:STUDY_TITLE Mouse model of sarcoma (STS) to characterize tumor vulnerabilities and identify ST:STUDY_TITLE novel targets for anti-cancer treatment ST:STUDY_SUMMARY For metabolomics study, tumor-bearing mice were starved for 6 hours before ST:STUDY_SUMMARY sarcoma and skeletal muscles were harvested. ST:INSTITUTE North Carolina State University ST:LAST_NAME Liu ST:FIRST_NAME Xiaojing ST:ADDRESS Polk Hall, RM 128 ST:EMAIL xliu68@ncsu.edu ST:PHONE 9195154387 #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 - Sample1-NoISD Treatment:Skeletal muscle RAW_FILE_NAME=Sample1-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample2-NoISD Treatment:Skeletal muscle RAW_FILE_NAME=Sample2-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample3-NoISD Treatment:Skeletal muscle RAW_FILE_NAME=Sample3-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample4-NoISD Treatment:Skeletal muscle RAW_FILE_NAME=Sample4-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample5-NoISD Treatment:Skeletal muscle RAW_FILE_NAME=Sample5-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample6-NoISD Treatment:Sarcoma RAW_FILE_NAME=Sample6-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample7-NoISD Treatment:Sarcoma RAW_FILE_NAME=Sample7-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample8-NoISD Treatment:Sarcoma RAW_FILE_NAME=Sample8-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample9-NoISD Treatment:Sarcoma RAW_FILE_NAME=Sample9-NoISD.raw SUBJECT_SAMPLE_FACTORS - Sample10-NoISD Treatment:Sarcoma RAW_FILE_NAME=Sample10-NoISD.raw #COLLECTION CO:COLLECTION_SUMMARY 5 skeletal muscle and 5 sarcoma samples. Tissue polar metabolites were extracted CO:COLLECTION_SUMMARY into 80% methanol/water. CO:SAMPLE_TYPE Blood;Sarcoma;Skeletal muscle #TREATMENT TR:TREATMENT_SUMMARY The mouse model of soft-tissue sarcoma was generated on a mixed background TR:TREATMENT_SUMMARY (129/SvJae and C57BL/6) using a combination of alleles that were previously TR:TREATMENT_SUMMARY described: Pax7CreER-T2 20, p53FL/FL 21, LSL-NrasG12D 22 and ROSA26mTmG Primary TR:TREATMENT_SUMMARY mouse soft tissue sarcomas were generated in the mouse hind limb as previously TR:TREATMENT_SUMMARY described 19 by intramuscular (IM) injection of (Z)-4-hydroxytamoxifen (4-OHT). TR:TREATMENT_SUMMARY 4-OHT was dissolved in 100% DMSO at a concentration of 10 mg/ml and 50 ul of the TR:TREATMENT_SUMMARY solution was injected into the gastrocnemius muscle. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY The tumor sample was first homogenized in liquid nitrogen and then 5 to 10 mg SP:SAMPLEPREP_SUMMARY was weighed in a new Eppendorf tube. Ice cold extraction solvent (250 ul 80% SP:SAMPLEPREP_SUMMARY MeOH/water) was added to the tissue sample, and a pellet mixer was used to SP:SAMPLEPREP_SUMMARY further break down the tissue chunk and form an even suspension, followed by the SP:SAMPLEPREP_SUMMARY addition of 250 ul to rinse the pellet mixer. After incubation on ice for an SP:SAMPLEPREP_SUMMARY additional 10 min, the tissue extract was centrifuged with a speed of 20,000 g SP:SAMPLEPREP_SUMMARY at 4 °C for 10 min. The dry pellets were reconstituted into 30 ul (per 3 mg SP:SAMPLEPREP_SUMMARY tissue) sample solvent (water:methanol: acetonitrile, 2:1:1, v/v), and 3 ul was SP:SAMPLEPREP_SUMMARY injected to LC-HRMS. 5 ul mouse plasma was mixed with 5 ul water, and 40 ul ice SP:SAMPLEPREP_SUMMARY cold methanol was added. After vortex for 1 min, the mixture was centrifuged SP:SAMPLEPREP_SUMMARY with a speed of 20,000 g at 4 °C for 10 min, and 3 l was injected to SP:SAMPLEPREP_SUMMARY LC-HRMS. #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY HILIC method is for general metabolomics analysis. CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME Thermo Dionex Ultimate 3000 CH:COLUMN_NAME Waters Xbridge amide (100 × 2.1 mm i.d., 3.5 µm) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Exactive Plus Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS It was operated in the full-scan mode with the resolution set at 70 000 (at m/z MS:MS_COMMENTS 200).LC-MS data were analyzed using Sieve 2.0 (Thermo Scientific), and the MS:MS_COMMENTS integrated area under metabolite peak was used to compare the relative abundance MS:MS_COMMENTS of each metabolite in different samples in the same batch. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples Sample1-NoISD Sample2-NoISD Sample3-NoISD Sample4-NoISD Sample5-NoISD Sample6-NoISD Sample7-NoISD Sample8-NoISD Sample9-NoISD Sample10-NoISD Factors Treatment:Skeletal muscle Treatment:Skeletal muscle Treatment:Skeletal muscle Treatment:Skeletal muscle Treatment:Skeletal muscle Treatment:Sarcoma Treatment:Sarcoma Treatment:Sarcoma Treatment:Sarcoma Treatment:Sarcoma creatinine 554913622.5 496194424 558919202.1 551372381 560927349.2 476801064.3 379684299.4 522477688.3 650711484.2 460830019.9 creatine 13551413312 13172035737 14158318517 12220350453 14223296088 11797574285 11699527167 14075295796 14409189156 13304903348 Phosphodimethylethanolamine 69185.115 449426.472 192108.279 92442.165 37395.15 151454.163 1330584.687 17930.4 35472.18 548540.07 2-deoxy-D-ribose 1000 78842.325 1000 4583.16 1000 34127.334 122012.949 1000 30811.869 75227.61 L-cysteinylglycine 4542500.445 6144482.751 5315696.505 4258422.735 5641769.889 6512855.766 6118770.078 3340165.254 4861532.268 4955149.962 choline phosphate 256914872 218726188.4 160032251.5 262693514.6 155547411.1 378054653.8 1127831732 173827174.5 266088618.1 503481469.6 Nicotinamide 712871493.6 821044872.4 725469557.8 970127514.2 992540262.7 1955754327 1031436403 1637346824 1763955947 1077277257 Urocanate 21048472.97 2342860.671 2473082.676 5248479.726 2828313.831 6857905.65 4013651.841 1588718.58 7068298.92 1739567.274 Methylimidazoleacetic acid 5778530.703 1340838.855 1963165.353 7425633.843 2998272.711 5541775.341 1121015.874 2230411.233 2807215.734 1749615.969 4-Imidazolone-5-propanoate 402352.86 1552204.53 1368339.63 621119.229 684633.492 2823136.539 1870606.839 897043.722 862043.127 1031644.383 D-Alanyl-D-alanine 157804.965 353160.861 370970.955 137578.506 121277.532 593913.747 419161.128 240072.18 542094.861 564845.874 citr_L[e] 116280400.1 79623890.96 106746082.4 113381977.8 128521035.5 84670704.62 81455824.79 101833761.4 96936708.68 108872939.6 D-Glucosamine 2183110.596 2516708.325 1917675.975 1991298.78 1295816.337 2025400.308 1630365.153 1265065.917 2637234.264 1597090.764 benzoate 6498963.402 5693049.15 4943341.167 5288562.219 5619015.822 7762170.486 5557989.507 5796370.242 7762147.65 4356450.255 1-methylnicotinamide 70124856.48 103766338.5 32650867.78 39912518.77 42440016.01 130302796.9 107101754.2 15529514.48 20457379.94 30879102.59 N(2)-acetyl-L-ornithine 5465011.926 3267504.588 5121983.682 2590379.643 3428371.719 3462901.122 2050215.9 2364774.411 1897806.639 3334799.826 sn-Glycero-3-phosphocholine 474813645.6 545018123.7 289599604.5 602800202.9 379236032.9 2192168895 1272522214 467228357.9 531010504.7 805254198 5-amino-1-(5-phospho-D-ribosyl)imidazole 1000 1000 1000 1000 1000 1000 24735.672 1000 11485.188 17929.197 coumarin 3881242.716 2961425.268 2690409.6 3160627.53 3257982.339 4790703.441 2934197.139 3052891.776 4302968.346 2330944.434 N6N6N6-Trimethyl-L-lysine 267173679.4 158875267.1 133929003.5 119431459.6 177047756.1 161512544.1 109461767.5 244972077.9 364808862.5 305697823.8 L-Alanyl-L-leucine 232358.475 65388.438 60071.289 263329.368 158235.495 176505.984 147534.825 194076.582 156368.742 186504.672 3-Hydroxy-N6N6N6-trimethyl-L-lysine 5684199.783 1166668.878 1305034.92 2042447.979 5928563.748 2228844.879 1532991.21 7375510.116 2844759.231 2493077.325 C9H13N5O3(4) 524320.29 885643.659 224678.604 130312.668 98568.816 644264.658 604738.929 95464.365 287784.927 290182.842 5-Hydroxyindoleacetate 609779.22 215966.409 96355.683 1783495.998 216358.077 316679.763 168608.679 574092.639 557498.772 604462.356 N-methyl-467-trihydroxy-1234-tetrahydroisoquinoline 1645317.516 1917048.294 2447622.543 2872715.775 4423548.96 1714595.583 1512953.703 2032038.291 2042905.659 1314960.399 xanthosine 4631.328 1000 3740.166 4461.408 1000 158157.216 1000 1000 5413.68 36008.577 glutathione 298809903.3 417641055.2 360573453.3 280860222.3 384350949.4 429057811.7 412134901.3 228426404.9 324883519.4 335233734.5 N-Ribosylnicotinamide 271539.231 257879.262 270007.194 370525.488 278300.898 677209.065 406706.154 675657.912 172356.27 599321.595 5-Methylthioadenosine 3059239.011 3963651.372 4724731.464 3948191.592 4147149.327 4808281.035 3930626.73 5537287.011 6319736.286 5499239.334 N-acetylneuraminic acid 1346746.689 3201856.995 696658.089 743761.449 523510.566 1292179.035 771726.396 568750.422 1263951.297 904400.394 NeuNGc 2248254.312 5507579.007 1131597.084 705594.21 802489.626 2201780.25 1428010.11 1244158.779 1590177.069 2815331.256 thiamine 0 0 0 0 0 0 0 0 0 0 S-(2-Methylpropanoyl)-dihydrolipoamide 0 0 0 0 0 0 0 0 0 0 3(S)10(R)-OH-octadeca-6-trans-412-cis-trienoate 348181.698 221138.25 170574.681 319368.765 270626.784 281078.325 300810.237 300544.638 349538.796 365976.699 CMP-2-aminoethylphosphonate 19141.512 1000 1000 1000 15644.88 1000 1000 1000 1000 1000 CDP-ethanolamine 1422282.108 1877835.189 651895.818 1513652.217 982057.326 4053426.234 2612600.694 1844557.908 1743053.949 1672937.508 Acetyl adenylate 14834.82 30751.107 1000 1000 18217.836 1000 1000 16205.085 13044.336 28194.075 (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate 0 0 0 0 0 0 0 0 0 0 beta-1-4-mannose-N-acetylglucosamine 232452.147 362871.219 29052.294 38221.872 12620.19 247188.771 224442.108 10357.176 183397.278 26812.26 CMP-N-trimethyl-2-aminoethylphosphonate 1000 1000 1000 1000 1000 1000 1000 1000 1000 1000 CDPcholine 4139518.974 4397140.287 1981742.217 2884633.908 2059297.932 10686935.3 6799533.699 5090211.903 3735747.855 4208132.07 gama-glutamylglutathione 0 0 0 0 0 0 0 0 0 0 5-S-glutathionyl-dopamine 0 0 0 0 0 0 0 0 0 0 GSSG 4478293.59 10398757.54 6527763.624 5372714.427 8614930.809 8705164.908 10056615.29 3995287.131 9270120.228 7241902.428 CMP-N-acetyl-beta-neuraminate 455399.634 788352.723 358550.928 261859.596 388962.231 433070.454 808693.542 50176.71 580155.621 180722.91 NAD+ 31431508.99 37504571.26 35866287.7 25191340.62 30530375.99 14996393.3 25186115.44 21608527.54 19881686.22 22865694.32 NADP+ 1000 56495.601 1000 1000 1000 1000 1000 1000 41701.884 1000 Flavin adenine dinucleotide oxidized 232526.703 380348.817 413737.743 418265.364 516608.199 345079.698 233791.668 289222.791 294740.742 340627.101 bilirubin 1102364.19 603838.86 314031.726 83445.675 745127.019 874527.033 503945.844 149412.489 2809280.547 455243.361 Ureidopropionic acid/Glycyl-glycine 37998874.16 33918676.06 26244551.98 21589204.25 23072871.4 48732284.21 42706611.98 44731097.72 50030401.3 37763639.73 acetamidopropanal 350287122.3 259482251.6 267630347.7 157581449.2 181945666.7 431176614.2 361186240.6 375878386.5 475389621.2 346724092.7 Ornithine 15661981.61 7496042.841 6976783.647 5095745.988 9894382.971 6151270.14 8948270.322 4548982.269 10163112.97 7342466.319 3-Ureidoisobutyrate/Glycylsarcosine 780546206.9 771106327.8 674991909 711395927.7 879220173.1 776903250.5 766208043.6 1215558237 998899389.4 850337957.2 C6H11NO3(4) 2807331.201 3784509.405 2291261.247 2200920.396 2451970.266 3797266.536 4003415.07 2451563.928 3070277.862 3712205.817 (R)-mevalonate 4544756.52 4317372.372 3657715.629 4152368.796 5068079.229 4749736.56 4252863.177 6842852.466 5555210.01 5087366.352 spermidine dialdehyde-2 23849856.38 30089539.31 33559922.78 27981587.45 36216941.31 31758423.43 25523971 18000385.37 15046038.02 34633779.09 acetylcholine/4-(trimethylammonio)butanoate 112906152.6 192558542.7 146193942.2 129398322.2 148264878.8 142593455.4 105015680.6 123275215.2 102985264.5 84470031.59 isoputreanine/putreanine 24026862.96 15485547.47 12973959.35 32888618.46 25369259.05 14279690.75 10396157.6 25234344.67 31591813.24 36165956.44 Glycylproline/L-Prolinylglycine 1569650.34 2063927.493 1172483.157 892335.591 1332822.912 1788217.587 1447327.986 1604882.373 1598115.108 1173163.899 gama-L-glutamyl-L-alanine/5-L-Glutamyl-L-alanine-1 53849.76 115697.688 5936.355 3233.256 2478.168 29175.216 15077.25 1000 10986.069 3787.896 C9H8O3(3) 14033265.9 11932810.37 10096575.88 11039223.05 12584149.29 16209688.53 10843790.51 11096445.5 17378229.53 8883870.273 (-)-Salsolinol/NN-dimethyldopaminequinone-1 1483878.888 1899757.521 693390.645 962822.496 589698.861 1170760.539 1162073.466 638358.465 639240.684 641163.078 L-kynurenine 1723830.63 684335.466 358564.683 5012863.596 726757.014 841657.137 609657.264 1549315.263 1598402.814 1641984.51 methyl indole-3-acetate 88049.454 60028.755 38044.467 39798.468 79007.643 104790.198 51497.814 98706.078 98293.656 46078.431 sphingosine/(2S)-1-hydroxy-3-oxooctadecan-2-aminium 599127.582 19567681.95 4934699.013 3405373.977 2595659.514 10895004.13 8065443.57 4034796.339 6252516.384 5381884.392 C20H30O(4) 151128.399 328967.262 31950.174 5928.096 24826.335 710567.568 211216.311 6152.829 69432.921 65312.319 C27H44O2(5) 807042.447 1687382.274 703015.704 1215076.752 1718157.099 981153.054 1159700.766 821740.74 1056093.903 1060084.23 C27H44O3(5) 588769.335 39374.454 2666.385 660516.387 118161.618 184326.486 25211.01 222010.761 204545.616 217978.926 C27H42O4(3) 10667.907 17018.424 3913.32 29037.48 16221.453 39579.618 16965.162 5997.654 14641.407 38043.606 5-guanidino-2-oxopentanoic acid 10450855.96 6176048.697 4854152.469 8159773.083 8081583.246 5378782.227 3568577.514 6355046.199 12540804.05 8633010.804 phenylacetaldehyde 108824.628 131898.252 203708.871 182387.727 10550.16 172951.407 122057.523 244449.858 177183.531 93393.513 L-serine 62982696.74 62096586.99 68631849 41808005.77 52064436.08 50061234.86 58653032.01 55961763.8 74346476.7 47466531.02 L-cysteine 1694115.141 2016758.55 892118.808 1005287.568 785862.597 2346897.468 2097049.386 970869.57 1451668.764 920494.743 NN-dimethylglycine 5108703.231 6451546.548 6905405.811 6274436.343 8081424.723 6635797.635 7099870.617 5524196.205 9222953.067 8853188.685 L-asparagine 37896050.92 33846035.6 26188185.62 21535047.28 23022088.37 48621460.7 42630940.96 44622280.01 49937830.12 37670958.44 choline 1550135249 861537251.7 1005909108 1267692366 1084939866 1838884424 2042147560 2082743485 2409508225 2343098357 L-methionine 64609904.54 66027813.72 59592662.82 52019972.2 61922815.34 83659743.62 70585777.39 60310965 86283724.89 50525106.81 L-histidine 159439297.8 135809659.4 144736793.2 152046360.2 177547621.8 193215864.8 164315109.6 184272972.5 225758239.8 200203096.9 L-phenylalanine 362186454.1 272723287 233774093 270918744 297527965.3 390396574.6 336869631.5 281292737.4 336330667.7 259592584.4 Biotin 1884930.303 1222953.756 680240.385 892280.838 891888.147 2440126.344 1621842.69 1103808.189 1892002.563 1509290.565 S-Adenosyl-L-homocysteine 850379.703 1641691.326 866242.545 1019692.152 994567.305 1404870.696 1480002.327 1394245.152 2069708.436 1056727.173 S-adenosyl-L-methionine 4018565.805 8981160.033 7560135.33 4847246.916 6868811.403 8656443.201 5792458.995 7122178.281 8384056.731 8267897.721 Riboflavin 350577.522 378694.239 241131.87 776596.257 413410.002 677374.491 386795.961 227514.576 381935.661 355047.582 Folate 0 0 0 0 0 0 0 0 0 0 Coenzyme A 5417588.73 7818439.995 7123627.575 6316990.23 7544319.057 6045774.735 5012357.364 5945553.834 7450587.42 5644894.302 L-threonine 74379972.89 77107795.2 61993330.61 52983607.78 54569141.65 71627877.06 81818626.2 56299749.49 81431028.95 51740934.32 glycine betaine 1019821725 871579805.7 1106893474 1335622714 1540383790 931142324.6 986330575.5 622990186.1 801906670.8 650381329.7 L-glutamine 779742743.1 770175375.9 674184770.4 710394970.5 878152812.2 775801560.6 765155581 1214177511 997482772.2 849300188.5 L-tyrosine 55523023.21 46407180.6 40942133.38 44753992.69 49942424.18 63815903.09 44889583.42 45384504.17 69309616.33 35644112.13 L-alanine 256886751.3 251365786.3 274110104.3 223405917 264866498.2 243814162.8 244871483.1 272029270.7 286878086.2 255771553.7 L-proline 350287122.3 259482251.6 267630347.7 157581449.2 181945666.7 431176614.2 361186240.6 375878386.5 475389621.2 346724092.7 acetyl-CoA 1000 1000 20676.147 1000 5919.375 7808.163 1000 1000 8685.03 1000 Propanoyl-CoA 0 0 0 0 0 0 0 0 0 0 crotonoyl-CoA 0 0 0 0 0 0 0 0 0 0 isobutyryl-CoA 1000 1000 1000 1000 1000 1000 1000 41187.06 1000 1000 Isovaleryl-CoA 0 0 0 0 0 0 0 0 0 0 malonyl-CoA 0 0 0 0 0 0 0 0 0 0 (S)-3-hydroxybutanoyl-CoA 0 0 0 0 0 0 0 0 0 0 Succinyl-CoA 0 0 0 0 0 0 0 0 0 0 Hydroxymethylglutaryl-CoA 0 0 0 0 0 0 0 0 0 0 Cystathionine 1050944.982 577729.815 363896.763 291458.826 481272.621 803202.312 1080406.659 376278.303 613861.338 523660.353 adenosine 23118276.99 28129424.38 23576146.52 28361644.24 27717017.88 24114344.7 45579246.48 16879029.53 20017571.21 24987422.7 2-deoxycytidine 2905770.489 1306323.108 1180434.99 1468241.142 911183.733 1509901.692 975591.57 792911.61 1774198.137 908208.891 adenine 11503864.33 23019090.4 19843281.42 17866586.99 15662884.15 14012519.34 15428011.13 10137676.97 8997894.156 15268764.97 Guanine 881155.284 480484.578 352615.245 594660.585 355366.815 763074.864 418477.29 383577.345 782414.754 499775.832 cytosine 37547570.86 19822202.07 17942821.84 22008344.38 15491543.54 23815387.12 14894840.12 11895249.14 25963709.93 14638732.48 thymine/imidazol-4-ylacetate 6992194.521 2958526.809 3272584.272 3834100.845 2212569.804 3826403.943 2621461.044 6100990.26 6644869.497 5030628.414 (R)-carnitine 1275154948 1625191788 1503763178 1581197238 1706171661 1075490135 1631997082 1120238895 1245330476 1125515715 O-acetylcarnitine 1840803394 2039814492 2229178980 2133341314 2019299536 2192079036 1927999379 1944893390 1937637254 1929629592 propionyl-carnitine 71679683.19 63832604.68 46112863.06 74255667.7 48725298.11 66690483.45 74215253.9 79622072.82 54207639.67 62688644.76 butyryl carnitine 214259444 245264824.3 154432927 274454026.9 341983583.5 291188760.3 151518820.8 195052871.2 172895922.8 190297273.8 3-Hydroxybutyrylcarnitine 103176429.7 90437412.07 75899786.87 120497735.3 172274935.9 158332105.1 56915598.66 200847951.4 100544526.7 131266987.5 succinyl carnitine 7120655.079 10534278.51 7998403.755 11494316.46 14935488.47 11437638.02 10795969.03 8865706.764 4346545.86 8982934.398 tiglyl carnitine 4668674.379 2889212.133 2110038.084 3299505.195 2637834.042 2705181.69 4988733.693 3190303.458 6028942.116 3347684.37 3-hydroxy-isovaleryl carnitine 14029913.85 20360009.7 17174744.39 18839636.11 19713095.2 11270008.86 20401796.54 13711602.4 17970128.11 17372154.48 glutaryl carnitine 47662.866 24767.502 27818.364 178463.496 89059.164 47779.143 48649.494 11429.379 7421.64 1000 octenoyl carnitine 1068726.843 3306116.211 1593479.157 3185635.02 2899976.736 3673565.946 1207315.008 2051515.188 1475960.52 1872396.933 octanoyl carnitine/L-Octanoylcarnitine 10577663 27598584.28 14376572.4 27617848.78 40715249.04 27265680.52 8250389.565 18147618.13 10692884.67 17644692.02 decenoyl carnitine 2059682.538 7835748.048 3040430.934 6451896.12 6527683.215 3190849.245 2211444.105 4566524.538 3406689.414 4042627.617 decanoyl carnitine 6062761.338 14738874.36 9184890.534 22084051.84 34677815.93 14353417.94 6818044.236 12807102.45 7908348.336 14784924.66 tetradecenoyl carnitine 1324118.439 2510310.894 1593377.634 2288494.716 2561665.077 2022608.838 1114487.262 1592989.08 1026393.273 1171068.183 pendtadenoyl carnitine 2772915.162 2032818.117 1216707.237 4516411.536 5690099.703 2579476.872 1442707.842 1188118.164 1917568.614 1182886.803 L-palmitoylcarnitine 140673856.4 186879182.3 83930443.22 333320270 479151397.4 224157228.5 129778247 135090425.7 93862733.67 141003459.4 3-hydroxyhexadecenoylcarnitine 1211328.78 1877160.729 1526080.992 1452777.48 1314974.907 1201083.057 1331937.099 1101615.081 934752.402 1146609.699 3-hydroxyhexadecanoylcarnitine 3931291.53 4868896.782 3927007.188 13379853.96 37494808.89 10837134.71 5622353.922 6809076.975 3685976.22 8227160.031 heptadecanoyl carnitine 4837173.06 2105665.107 1334448.801 6538811.961 8161312.182 4316661.111 2268595.527 1821945.021 4072185.219 1886074.233 stearoylcarnitine 33906561.41 34200191.18 23131256.7 72991398.05 125034453.5 44217704.47 31117197.63 27477881.06 24227702.97 33109358.82 Tetracosatetraenoyl carnitine 1000 1000 13731.822 1000 1000 1000 1000 1000 1000 1000 tetradecanoyl carnitine(myristoyl carnitine) 26533055.42 49683828.75 27425956.54 96426721.29 136272535.9 62353602.58 19458224.37 27011349.67 15162031.2 32448351.61 trans-Hexadec-2-enoyl carnitine 54972856.23 83929151.71 39258573.59 100656511 146316540.2 94110870.79 35833698.21 71168862.06 38415285.57 48526264.15 alpha-linolenyl carnitine/gamma-linolenyl carnitine 7007989.527 15021925.82 6045246.144 13065534.16 19725886.31 9173175.654 6429361.725 6451371.609 4998318.387 7723485.453 Linoleyl carnitine/Linoelaidyl carnitine 142779955.4 189580175.4 77955907.19 248040234.9 390120588.5 152720100 86133168.4 127894552.3 79833238.39 123431907.8 Elaidic carnitine/Vaccenyl carnitine 231822567.7 204075908.9 92531038.1 394879616 566479846.9 232766563.1 126722918.9 226891339.3 156892837 176781596.1 lauroyl carnitine 12182535.14 17305683.54 18305250.62 39232602.48 59019605.18 30791577.96 11251059.33 17948490.99 9144323.226 20178815.52 1-methylpyrrolinium 48819544.57 30319372.88 20044409.03 22649174.98 36898474.19 19678276.92 14847169.88 31306084.58 68718117.22 46566456.49 glycine 21200993.04 35336674.94 27434467.13 18908876.27 18445702.96 28149126.9 41750664.49 38103159.45 48834574.75 34859416.81 Trimethylamine N-oxide 33599930.82 21304503.84 4889767.92 24897911.79 8347965.993 19148094.8 7795439.268 25077866.57 56736889.89 27156128.36 Methionine sulfoxide 1710095.229 1903311.702 1498390.005 853487.748 1186135.5 1202047.356 1283480.052 1198259.148 2275692.177 1428333.144 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name creatinine creatine Phosphodimethylethanolamine 2-deoxy-D-ribose L-cysteinylglycine choline phosphate Nicotinamide Urocanate Methylimidazoleacetic acid 4-Imidazolone-5-propanoate D-Alanyl-D-alanine citr_L[e] D-Glucosamine benzoate 1-methylnicotinamide N(2)-acetyl-L-ornithine sn-Glycero-3-phosphocholine 5-amino-1-(5-phospho-D-ribosyl)imidazole coumarin N6N6N6-Trimethyl-L-lysine L-Alanyl-L-leucine 3-Hydroxy-N6N6N6-trimethyl-L-lysine C9H13N5O3(4) 5-Hydroxyindoleacetate N-methyl-467-trihydroxy-1234-tetrahydroisoquinoline xanthosine glutathione N-Ribosylnicotinamide 5-Methylthioadenosine N-acetylneuraminic acid NeuNGc thiamine S-(2-Methylpropanoyl)-dihydrolipoamide 3(S)10(R)-OH-octadeca-6-trans-412-cis-trienoate CMP-2-aminoethylphosphonate CDP-ethanolamine Acetyl adenylate (S)-2-[5-Amino-1-(5-phospho-D-ribosyl)imidazole-4-carboxamido]succinate beta-1-4-mannose-N-acetylglucosamine CMP-N-trimethyl-2-aminoethylphosphonate CDPcholine gama-glutamylglutathione 5-S-glutathionyl-dopamine GSSG CMP-N-acetyl-beta-neuraminate NAD+ NADP+ Flavin adenine dinucleotide oxidized bilirubin Ureidopropionic acid/Glycyl-glycine acetamidopropanal Ornithine 3-Ureidoisobutyrate/Glycylsarcosine C6H11NO3(4) (R)-mevalonate spermidine dialdehyde-2 acetylcholine/4-(trimethylammonio)butanoate isoputreanine/putreanine Glycylproline/L-Prolinylglycine gama-L-glutamyl-L-alanine/5-L-Glutamyl-L-alanine-1 C9H8O3(3) (-)-Salsolinol/NN-dimethyldopaminequinone-1 L-kynurenine methyl indole-3-acetate sphingosine/(2S)-1-hydroxy-3-oxooctadecan-2-aminium C20H30O(4) C27H44O2(5) C27H44O3(5) C27H42O4(3) 5-guanidino-2-oxopentanoic acid phenylacetaldehyde L-serine L-cysteine NN-dimethylglycine L-asparagine choline L-methionine L-histidine L-phenylalanine Biotin S-Adenosyl-L-homocysteine S-adenosyl-L-methionine Riboflavin Folate Coenzyme A L-threonine glycine betaine L-glutamine L-tyrosine L-alanine L-proline acetyl-CoA Propanoyl-CoA crotonoyl-CoA isobutyryl-CoA Isovaleryl-CoA malonyl-CoA (S)-3-hydroxybutanoyl-CoA Succinyl-CoA Hydroxymethylglutaryl-CoA Cystathionine adenosine 2-deoxycytidine adenine Guanine cytosine thymine/imidazol-4-ylacetate (R)-carnitine O-acetylcarnitine propionyl-carnitine butyryl carnitine 3-Hydroxybutyrylcarnitine succinyl carnitine tiglyl carnitine 3-hydroxy-isovaleryl carnitine glutaryl carnitine octenoyl carnitine octanoyl carnitine/L-Octanoylcarnitine decenoyl carnitine decanoyl carnitine tetradecenoyl carnitine pendtadenoyl carnitine L-palmitoylcarnitine 3-hydroxyhexadecenoylcarnitine 3-hydroxyhexadecanoylcarnitine heptadecanoyl carnitine stearoylcarnitine Tetracosatetraenoyl carnitine tetradecanoyl carnitine(myristoyl carnitine) trans-Hexadec-2-enoyl carnitine alpha-linolenyl carnitine/gamma-linolenyl carnitine Linoleyl carnitine/Linoelaidyl carnitine Elaidic carnitine/Vaccenyl carnitine lauroyl carnitine 1-methylpyrrolinium glycine Trimethylamine N-oxide Methionine sulfoxide METABOLITES_END #END