#METABOLOMICS WORKBENCH dkim3193_20200114_022924 DATATRACK_ID:1895 STUDY_ID:ST001307 ANALYSIS_ID:AN002176 PROJECT_ID:PR000888 VERSION 1 CREATED_ON January 24, 2020, 12:16 pm #PROJECT PR:PROJECT_TITLE Colorectal cancer patients metabolomics data PR:PROJECT_TYPE GCTOFMS metabolic profiling PR:PROJECT_SUMMARY Extracellular vesicles extracted from stool of colorectal cancer patients were PR:PROJECT_SUMMARY analzed using GC-TOFMS PR:INSTITUTE Seoul National University PR:DEPARTMENT Department of Clinical pharmacology and therapeutics PR:LABORATORY Metabolomics PR:LAST_NAME Kim PR:FIRST_NAME Da Jung PR:ADDRESS Daehak-ro 101, Seoul, Korea PR:EMAIL dkim3193@gmail.com PR:PHONE +821025205040 PR:FUNDING_SOURCE Korean government (MSIT) #STUDY ST:STUDY_TITLE Colorectal cancer diagnostic model utilizing metagenomic and metabolomic data of ST:STUDY_TITLE stool microbial extracellular vesicles ST:STUDY_TYPE Metabolomics profiling ST:STUDY_SUMMARY Metabolomics and metagenomics-combined study to diagnose colorectal cancer using ST:STUDY_SUMMARY gut-microbiome-secreted extracellular vesicles ST:INSTITUTE Seoul National University ST:LAST_NAME Kim ST:FIRST_NAME Da Jung ST:ADDRESS Daehak-ro 101, Seoul, Korea South ST:EMAIL dkim3193@gmail.com ST:PHONE +821025205040 #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 - NC05 Group:NC RAW_FILE_NAME=NC05 SUBJECT_SAMPLE_FACTORS - NC19 Group:NC RAW_FILE_NAME=NC19 SUBJECT_SAMPLE_FACTORS - NC32 Group:NC RAW_FILE_NAME=NC32 SUBJECT_SAMPLE_FACTORS - NC04 Group:NC RAW_FILE_NAME=NC04 SUBJECT_SAMPLE_FACTORS - NC11 Group:NC RAW_FILE_NAME=NC11 SUBJECT_SAMPLE_FACTORS - NC07 Group:NC RAW_FILE_NAME=NC07 SUBJECT_SAMPLE_FACTORS - NC18 Group:NC RAW_FILE_NAME=NC18 SUBJECT_SAMPLE_FACTORS - NC10 Group:NC RAW_FILE_NAME=NC10 SUBJECT_SAMPLE_FACTORS - NC40 Group:NC RAW_FILE_NAME=NC40 SUBJECT_SAMPLE_FACTORS - NC39 Group:NC RAW_FILE_NAME=NC39 SUBJECT_SAMPLE_FACTORS - NC35 Group:NC RAW_FILE_NAME=NC35 SUBJECT_SAMPLE_FACTORS - NC15 Group:NC RAW_FILE_NAME=NC15 SUBJECT_SAMPLE_FACTORS - NC16 Group:NC RAW_FILE_NAME=NC16 SUBJECT_SAMPLE_FACTORS - NC17 Group:NC RAW_FILE_NAME=NC17 SUBJECT_SAMPLE_FACTORS - NC30 Group:NC RAW_FILE_NAME=NC30 SUBJECT_SAMPLE_FACTORS - NC37 Group:NC RAW_FILE_NAME=NC37 SUBJECT_SAMPLE_FACTORS - NC22 Group:NC RAW_FILE_NAME=NC22 SUBJECT_SAMPLE_FACTORS - NC14 Group:NC RAW_FILE_NAME=NC14 SUBJECT_SAMPLE_FACTORS - NC20 Group:NC RAW_FILE_NAME=NC20 SUBJECT_SAMPLE_FACTORS - NC01 Group:NC RAW_FILE_NAME=NC01 SUBJECT_SAMPLE_FACTORS - NC38 Group:NC RAW_FILE_NAME=NC38 SUBJECT_SAMPLE_FACTORS - NC33 Group:NC RAW_FILE_NAME=NC33 SUBJECT_SAMPLE_FACTORS - NC08 Group:NC RAW_FILE_NAME=NC08 SUBJECT_SAMPLE_FACTORS - NC06 Group:NC RAW_FILE_NAME=NC06 SUBJECT_SAMPLE_FACTORS - NC27 Group:NC RAW_FILE_NAME=NC27 SUBJECT_SAMPLE_FACTORS - NC25 Group:NC RAW_FILE_NAME=NC25 SUBJECT_SAMPLE_FACTORS - NC02 Group:NC RAW_FILE_NAME=NC02 SUBJECT_SAMPLE_FACTORS - NC36 Group:NC RAW_FILE_NAME=NC36 SUBJECT_SAMPLE_FACTORS - NC21 Group:NC RAW_FILE_NAME=NC21 SUBJECT_SAMPLE_FACTORS - NC24 Group:NC RAW_FILE_NAME=NC24 SUBJECT_SAMPLE_FACTORS - NC23 Group:NC RAW_FILE_NAME=NC23 SUBJECT_SAMPLE_FACTORS - NC12 Group:NC RAW_FILE_NAME=NC12 SUBJECT_SAMPLE_FACTORS - NC28 Group:NC RAW_FILE_NAME=NC28 SUBJECT_SAMPLE_FACTORS - NC13 Group:NC RAW_FILE_NAME=NC13 SUBJECT_SAMPLE_FACTORS - NC29 Group:NC RAW_FILE_NAME=NC29 SUBJECT_SAMPLE_FACTORS - NC26 Group:NC RAW_FILE_NAME=NC26 SUBJECT_SAMPLE_FACTORS - NC03 Group:NC RAW_FILE_NAME=NC03 SUBJECT_SAMPLE_FACTORS - NC09 Group:NC RAW_FILE_NAME=NC09 SUBJECT_SAMPLE_FACTORS - NC34 Group:NC RAW_FILE_NAME=NC34 SUBJECT_SAMPLE_FACTORS - NC31 Group:NC RAW_FILE_NAME=NC31 SUBJECT_SAMPLE_FACTORS - CC10 Group:CC RAW_FILE_NAME=CC10 SUBJECT_SAMPLE_FACTORS - CC06 Group:CC RAW_FILE_NAME=CC06 SUBJECT_SAMPLE_FACTORS - CC28 Group:CC RAW_FILE_NAME=CC28 SUBJECT_SAMPLE_FACTORS - CC27 Group:CC RAW_FILE_NAME=CC27 SUBJECT_SAMPLE_FACTORS - CC22 Group:CC RAW_FILE_NAME=CC22 SUBJECT_SAMPLE_FACTORS - CC26 Group:CC RAW_FILE_NAME=CC26 SUBJECT_SAMPLE_FACTORS - CC17 Group:CC RAW_FILE_NAME=CC17 SUBJECT_SAMPLE_FACTORS - CC24 Group:CC RAW_FILE_NAME=CC24 SUBJECT_SAMPLE_FACTORS - CC07 Group:CC RAW_FILE_NAME=CC07 SUBJECT_SAMPLE_FACTORS - CC21 Group:CC RAW_FILE_NAME=CC21 SUBJECT_SAMPLE_FACTORS - CC16 Group:CC RAW_FILE_NAME=CC16 SUBJECT_SAMPLE_FACTORS - CC35 Group:CC RAW_FILE_NAME=CC35 SUBJECT_SAMPLE_FACTORS - CC32 Group:CC RAW_FILE_NAME=CC32 SUBJECT_SAMPLE_FACTORS - CC19 Group:CC RAW_FILE_NAME=CC19 SUBJECT_SAMPLE_FACTORS - CC13 Group:CC RAW_FILE_NAME=CC13 SUBJECT_SAMPLE_FACTORS - CC31 Group:CC RAW_FILE_NAME=CC31 SUBJECT_SAMPLE_FACTORS - CC05 Group:CC RAW_FILE_NAME=CC05 SUBJECT_SAMPLE_FACTORS - CC04 Group:CC RAW_FILE_NAME=CC04 SUBJECT_SAMPLE_FACTORS - CC29 Group:CC RAW_FILE_NAME=CC29 SUBJECT_SAMPLE_FACTORS - CC09 Group:CC RAW_FILE_NAME=CC09 SUBJECT_SAMPLE_FACTORS - CC14 Group:CC RAW_FILE_NAME=CC14 SUBJECT_SAMPLE_FACTORS - CC36 Group:CC RAW_FILE_NAME=CC36 SUBJECT_SAMPLE_FACTORS - CC23 Group:CC RAW_FILE_NAME=CC23 SUBJECT_SAMPLE_FACTORS - CC18 Group:CC RAW_FILE_NAME=CC18 SUBJECT_SAMPLE_FACTORS - CC03 Group:CC RAW_FILE_NAME=CC03 SUBJECT_SAMPLE_FACTORS - CC12 Group:CC RAW_FILE_NAME=CC12 SUBJECT_SAMPLE_FACTORS - CC08 Group:CC RAW_FILE_NAME=CC08 SUBJECT_SAMPLE_FACTORS - CC15 Group:CC RAW_FILE_NAME=CC15 SUBJECT_SAMPLE_FACTORS - CC33 Group:CC RAW_FILE_NAME=CC33 SUBJECT_SAMPLE_FACTORS - CC30 Group:CC RAW_FILE_NAME=CC30 SUBJECT_SAMPLE_FACTORS - CC01 Group:CC RAW_FILE_NAME=CC01 SUBJECT_SAMPLE_FACTORS - CC02 Group:CC RAW_FILE_NAME=CC02 SUBJECT_SAMPLE_FACTORS - CC11 Group:CC RAW_FILE_NAME=CC11 SUBJECT_SAMPLE_FACTORS - CC20 Group:CC RAW_FILE_NAME=CC20 SUBJECT_SAMPLE_FACTORS - CC34 Group:CC RAW_FILE_NAME=CC34 SUBJECT_SAMPLE_FACTORS - CC25 Group:CC RAW_FILE_NAME=CC25 #COLLECTION CO:COLLECTION_SUMMARY Extracellular Vesicles were collected from the stool sample and then flash CO:COLLECTION_SUMMARY -frozen in deep-freezer. CO:SAMPLE_TYPE Feces #TREATMENT TR:TREATMENT_SUMMARY Stool EV samples were isolated from colorectal cancer patients and normal TR:TREATMENT_SUMMARY healthy control sample. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Extracellular vesicles were isolated from stool sample and washed twice in SP:SAMPLEPREP_SUMMARY PBS.Frozen EV samples were thawed and prepared to analyze using gas SP:SAMPLEPREP_SUMMARY chromatography time-of-flight mass spectrometry. Detailed experimental procedure SP:SAMPLEPREP_SUMMARY is described in our previous study (Metabolomics 15, 30, SP:SAMPLEPREP_SUMMARY doi:10.1007/s11306-019-1494-5 (2019)) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE GC CH:INSTRUMENT_NAME Agilent 7890A CH:COLUMN_NAME Agilent DB5-MS (30m x 0.25mm, 0.25um) #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Leco Pegasus HT TOF MS:INSTRUMENT_TYPE GC-TOF MS:MS_TYPE EI MS:ION_MODE POSITIVE MS:MS_COMMENTS - #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS relative intensity MS_METABOLITE_DATA_START Samples NC05 NC19 NC32 NC04 NC11 NC07 NC18 NC10 NC40 NC39 NC35 NC15 NC16 NC17 NC30 NC37 NC22 NC14 NC20 NC01 NC38 NC33 NC08 NC06 NC27 NC25 NC02 NC36 NC21 NC24 NC23 NC12 NC28 NC13 NC29 NC26 NC03 NC09 NC34 NC31 CC10 CC06 CC28 CC27 CC22 CC26 CC17 CC24 CC07 CC21 CC16 CC35 CC32 CC19 CC13 CC31 CC05 CC04 CC29 CC09 CC14 CC36 CC23 CC18 CC03 CC12 CC08 CC15 CC33 CC30 CC01 CC02 CC11 CC20 CC34 CC25 Factors Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:NC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Group:CC Alanine 14518454.9 25095331.4 21337018.9 20963251.8 42114095.8 46899036.1 28079788.5 26692503.3 47269867.9 19678531.1 18686828 42241569.8 18692857.1 15430488.5 13711597.1 14325217.6 22605771.2 8460146.54 30066313.9 8034022.62 20085690.7 18233338.8 33309868.6 8639729.98 18090768.6 33074433.9 6352500.95 13456181.2 37250680.9 47581479.9 35865984.1 1340196.49 23188975.8 69900498.4 17020611.9 15052015.9 34270624.9 9124320.55 9848740.63 21649014.6 39823582.3 20749656.6 41292776.6 25336431.9 14087588.2 81101284.3 42566741.8 57208946.4 80205216.1 72236962.1 27557098.8 41305800.9 26645888.6 13911227.9 26688547.1 21095829.9 41920220.6 33272877.2 29262564.2 40485275.8 56793099.5 34278119.4 57597970.5 33272371.3 50663616.6 25067643.8 15048231 61149688.2 32509309.1 53588176.2 50157182.8 65825736.9 6860830.04 62113157.9 20587157.1 Aminoisobutyric acid 2232645.26 2588865.76 2798062.77 2300408.69 2270991.68 2496746.56 2255838.01 2089001.72 2960303.18 2429952.57 2831370.56 2763659.97 2268772.25 2246389.11 2875910.67 3375667.25 2579429.81 2326619.33 2407572.99 2483952.7 2234431.48 2573530.24 2287249.91 2106375.38 2403019.29 2525969.1 2339475.34 3363982.57 4938871.15 2711870.8 2332515.11 2230037.29 3174926.23 2260589.83 2305583.33 3454414.74 2452464.14 2236676.28 2627151.99 2462105.35 2129064.89 2193075.95 2273121.74 2176533.53 2315462.41 2351206.73 2396894.67 2950015.77 2232871.15 2401552.96 2417703.51 2303388.98 2300073.39 1960938.56 2141859.45 2375718.15 2243912.78 2140610.53 2290965.25 2346822.67 2401307.1 2417286.5 2446503.86 2429695.79 2277450.92 2579074.83 2349690.47 2255527.99 2428266.73 2168503.96 2178848.59 2128702.56 2406958.24 2370592.88 2305998.19 2429184.14 Butanoic acid 2448568.3 516000.843 839463.592 474243.713 300256.624 228363.17 533060.336 1409937.6 582564.384 558304.721 704078.732 475800.279 209013.253 986660.927 453247.732 574503.148 506629.1 1030586.58 250882.402 1421935.91 1183596.97 1520324.66 2269769.56 244522.117 576492.946 528574.868 1572252.58 558237.02 703476.333 674465.349 272887.996 578440.344 879233.149 871279.502 829353.381 365427.76 277562.419 672695.241 1873305.76 372006.555 1038029.92 354136.626 Ethanolamine 2653414.47 1166435.69 6885304.62 1474875.09 4839474.8 3362086.48 3502135.42 3237180.73 1855759.95 2697511.49 1971863.08 1822175.37 4872134.25 2276126.1 2126471.38 3557784.51 2517446.49 3905064.34 2484694.81 2989218.34 2532580.26 3336258.41 2982202.64 2766833.97 2114168.44 2834068.68 5609820.84 5123184.41 2231562.63 1690610.2 5582835.12 3137032.4 4698338.3 2842328.82 6843267.28 2338141.13 2103394.97 3785537.96 3133174.74 1491035.87 2047619.11 4883207.15 3783072.72 5466321.21 2957704.99 2306331.83 8342381.17 3230468.06 2817554.16 9642579.49 6792921.12 5645141.6 2832130.73 2222827.58 1996399.72 4399738.35 3179715.52 4839865.97 2403167.54 3501015.82 5412735.22 2319073.86 5612130.86 4520742.06 5480779.96 4656534.58 3451464.63 5625903.95 5170159.4 5309325.67 5492543.11 3048694.43 4184656.53 1611016.93 6051723.82 4870023.65 Furoic acid 1433974.02 1192195.7 1271862.12 1519285.45 1511777.41 1389537.66 1333069.64 1454861.1 1420316.04 1260669.96 1257964.41 1336136.01 1487521.15 1335184.16 1347960.69 1336663.25 1487134.07 1396084.08 1372265.9 1437854.51 1279993.04 1220311.57 1431959.72 1550461.8 1232697.11 1436222.33 1401179.38 1299621.98 1326892.59 1334293.44 1366845.45 1410335.66 1321736.03 1436771.42 1192988.97 1212655.51 1404958.79 998766.382 1336125.82 1294752.23 1889612.75 1985930.39 1830903.83 1745877.75 1936146.81 1858864.01 2142328.95 1925061.01 1831677.84 2023513.48 1980319.22 1929232.56 1865915.07 1658630.26 1702934.53 1872287.93 2087688.45 2101235.08 1830603.63 1922529.7 1945261.53 1770831.07 1964215.99 2150074.49 2001843.9 2029035.95 1830402.99 2000584.9 1892066.15 1684482.01 1973424.94 2044957.3 2018958.13 1860043.21 1878125.9 1920908.37 Hexanoic acid 450892.741 500100.657 652009.05 543504.94 550281.075 443343.888 428541.841 471681.967 664603.505 769576.263 637928.406 554358.209 538681.036 428698.036 809308.43 621228.697 663544.238 807878.344 468450.632 503095.228 759206.751 729544.178 582744.117 582105.099 712223.566 433597.393 531560.006 803983.04 467378.093 436066.312 522112.945 712632.977 838147.374 526686.109 924190.202 926901.462 623710.877 557242.321 733021.754 802277.324 640671.941 516808.411 641677.273 645180.488 740228.211 609789.105 704421.004 771955.673 842404.681 955321.399 857808.011 804024.585 833635.563 1140035.98 721812.289 968006.58 557490.4 557068.639 792799.238 903552.53 804141.42 809705.693 1047831.08 1036829.36 579680.725 817935.569 1066445.36 895057.835 938242.185 839399.332 618542.631 616272.793 1060565.12 727333.033 993374.698 877280.845 Isoleucine 890062.123 2576849.68 1299033.13 1406100.45 4884343.53 4096124.99 1713535.99 2348680.01 358872.849 4814550.52 1408019.99 2118736.75 4168867.76 827117.454 1927581.79 2410904.99 1609650.78 1750783.46 771486.352 2864508.22 1906961.51 2320238.16 3486793.03 622066.044 2780808.91 2847162.96 2129757.68 5621246.46 3580800.47 2198322.34 7010970.63 2141554.11 1652927.22 3659416.21 1129234.96 2219481.57 6504938.3 2090773.55 3335501.33 3295087.05 1327238.04 13683431.5 5294559.99 7947077.03 9032795.66 7373467.13 4021383.29 4967505.78 2337886.8 591827.956 3674128.45 2588229.73 5634041.48 3736376.95 3193189.56 5061478.5 6399519.36 4162490.6 6563522.66 3329967.82 6373843.59 3434194.09 1871787.21 7958887.56 8241804.92 11459987 6598463.06 9429566.3 10335839.1 2699418.66 Leucine 1473779.04 3814245.99 2339690.95 2369843.51 5487231.15 6030277.86 4207654.16 3443495.39 1004012.3 7924793 2124012.34 3673777.59 5662278.78 1362624.31 3025562.82 3323263.08 2662875.77 2941027.89 1520348.72 4196376.72 1309690.82 3178374.34 3082820.09 4438924.88 4207543.23 4254616.47 3547174.3 7758119.15 4319603.97 3059885.98 9795284.55 3357544.37 2611124.77 5016834.65 1944467.5 2935968.3 13803537.1 3477487.52 5439597.57 5428872.51 2405387.24 25880880.6 10607041.3 11507171.2 16283927 13358749.6 5059386.65 7675507.59 7004218.46 1158461.83 5487141.7 3427507.81 9541420.57 4566143.46 4018919.34 6096491.99 20173204.6 5049206.65 9602441.27 5073939.77 7706800.1 4232326.8 3615368.6 18621804.8 9531420.48 14210304.3 8422046.05 11245985.3 16400553.1 3546375.73 Lysine 1944416.75 6876471.17 1686742.61 871974.789 5867216.69 5078106.55 8157545.92 4642847.37 857421.143 6768890.95 2240843.3 1342509.8 6929063.97 2267716.28 3276657.74 4027519.33 4377702.09 2948976.07 675092.408 3739537.12 1472089.61 5101963.08 3197223.59 5086234.88 1943270.54 5405701.87 4052285.4 6514739.81 4820620.89 5234372.58 8333275.52 5030636.85 2372715.87 3535171.88 13616741.1 2173377.56 3529794.83 5462952.83 5583641.2 3050962.13 3145730.91 9751899.29 3259362.29 6211409.87 3585014.15 1971200.9 14033015.3 6724199.3 7295781.26 13244388.4 5319864.81 5051639.01 5104840.66 7451628.61 1132102.97 5472697.67 3257199.41 6762862.86 3334509.66 2902529.88 4558316.43 9911795.88 5995318.85 9009723.4 4143890.77 7413855.24 2443735.57 2172015.35 9876891.75 6292596.5 8205929.48 7308379.31 12459672.7 761358.184 9280708.5 3062736.9 Oleic Acid 1304326.65 867737.585 643676.256 648737.958 713051.804 494496.447 596525.226 546371.496 384228.745 496263.597 483775.779 763731.254 807585.352 1009366.55 876628.154 724867.858 690952.892 464882.253 644114.746 606716.38 790714.029 560783.764 754699.271 1151277.17 412184.228 726592.369 676448.507 771578.245 467339.867 535478.784 653890.02 1339742.27 696148.216 1394356.4 656681.983 762631.963 658111.813 426886.372 662793.125 499211.307 719637.831 868341.328 708277.865 875801.42 928749.121 822563.826 780231.279 983696.623 571270.047 1700472.96 812301.293 1032707.68 856016.732 993172.085 819544.459 894370.681 788062.942 602154.181 821496.927 641800.4 1034212.37 668358.755 986705.87 955290.225 715912.484 1192727.24 836594.475 1420040.53 985971.854 572068.279 1761210.62 1067503.08 1025738.23 770092.625 1052966.52 957895.184 Oxalic acid 229075.887 153712.547 694234.817 243122.799 291095.843 200342.585 300386.674 191042.92 611016.649 578609.141 655760.387 203342.9 236439.962 131478.53 609917.922 726644.821 185481.585 220004.871 235416.065 207911.723 722509.357 897655.561 165483.665 205872.828 574881.776 179383.219 911616.561 144164.458 126897.094 253837.581 238857.477 735045.916 205624.501 789198.139 811449.478 161526.419 214484.542 540292.531 642761.64 953450.894 331000.793 1084953.68 1051405.26 864102.412 980222.604 1100111.25 1139483.07 1153328.99 1183793.96 1051710.03 1280796.9 1170762.59 698344.973 686201.741 858034.764 221084.647 217136.38 1199862.88 1033656.03 813965.481 910753.07 1138334.04 863098.801 270729.483 1052301.04 965784.58 1198619.28 1086789.57 759696.385 345209.839 268319.327 988319.179 922404.008 1197714.64 865910.651 Palmitic Acid 604831009 434892769 481902060 523610697 553178253 475073336 457401490 520092347 476058204 476541739 482528032 476411364 467500157 450381308 529663534 532935172 510687591 505521198 485283705 465564384 526597380 493346009 507651611 650454482 485930890 505866944 488516315 570408480 466404262 478409756 518153904 643142837 515522697 559534122 509436046 514826212 511768637 335270230 551908530 506421439 717188059 669631159 654133358 670787599 746794325 661012544 763824680 698643709 710454428 833778479 757017313 782178545 722176833 602985223 627218456 737567750 732594008 734747868 727048993 755779821 732278504 643241005 774036307 777233579 717957328 786741608 707873860 802480668 758810628 673615000 798121197 740249760 816418584 697668688 772814249 713473799 Phenol 12137950 9974496.37 11202615.9 11373407.5 13940522.6 10428371 10118380.9 12094564 11067748.1 11336035.5 10839212.9 10522721.2 9345763.83 9179523.56 10308943.6 13272985.6 9740199.5 10402899.6 9413659.43 8776370.14 9956216.55 10003288.9 9932607.74 13528070.1 9290499.53 9732844.26 8560001.8 9009716.26 7284160.65 7456439.32 7486813.95 9043738.76 8689419.08 9026997.49 8263010.62 7304782.26 8254767.89 2777230.79 9065414.99 8651835.35 22071508.9 18114887.2 18354265.2 18923504.8 21736852.3 17194478.3 22017182.2 20933251.5 17591159.1 18931853.9 19700333.3 17641685.8 13662946 11587755.3 12907274.1 14414443.4 14173607.9 13821320.2 14424597.8 14336915.8 15304365.3 12942614.2 13939462.3 13548803 15001170.6 13432341.5 12867975.7 15352850.7 13626267.3 11154148.3 10849180 13358571.1 15107237.7 12518802.4 13070301.9 12281699.2 Succinic acid 150144.409 66585.571 58166.886 223941.746 219334.671 295202.366 180221.106 194203.374 70643.537 175808.333 103730.577 51438.411 606704.144 166404.323 86298.144 150462.383 131167.169 277175.861 472535.153 169770.774 197235.55 104239.024 110794.105 702110.323 104756.003 58104.769 222051.424 105835.247 82494.323 81075.782 511841.097 655906.226 167383.426 265756.238 2484460.72 80387.486 74298.984 1378255.27 120265.6 49305.224 721815.546 1352366.08 691494.993 899933.178 477398.798 429885.936 1129719.83 271487.56 1086851.74 3962305.51 557671.103 231875.632 408745.895 98130.929 151472.511 124521.857 437978.194 1556176.09 301142.26 1045359.77 1281184 824627.737 882741.972 583886.742 1244619.87 315401.336 1026448.57 274925.616 1883490.18 798226.25 1742646.99 1570101.78 273022.131 98274.392 1793621.12 711366.37 TYRAMINE 4526847.37 3437339.45 3659427.02 4196188.35 4384148.91 4001411.16 3885692.83 4240413.89 3467912.82 3730774.45 4025441.74 3468207.57 3570290.74 3428041.1 3867659.94 3612941.96 3685563.71 3299876.72 3502485.63 3516532.76 3539606.74 3574938.09 3974422.82 5225537.79 3915090.03 4489547.76 3705006.56 3703484.14 3665780.95 3675329.85 3777653.6 4893002.81 4365011.18 4603851.4 3608058.29 3358550.09 3049935.33 4622158.51 4158309.62 3981010.15 5481061.97 5405302.52 5440322.8 5692894.24 5324696.73 5472473.75 6670837.27 5103001.02 5971495.09 6288841.28 5024643.06 6454614.81 5610712.12 3987958.43 4291854.42 5177839.58 6085200.57 6359941.91 5129110.67 6237892.77 6626622.67 4928017.56 6470498.03 6610513.32 5453168.05 6326155.98 5869500.13 7094100.33 6520734.36 5363799.33 6362912.8 7076214.02 7018466.01 4799044.96 7219004.3 6386744.93 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Retention times (sec) quantitated m/z Exact mass molecule Similarity Reverse Probability Chemical Formula Identity Level of MSI rindex Alanine 291.15 116 89.0932 848 848 6235 C3H7NO2 Alanine 2 248866 Aminoisobutyric acid 444.25 174 103.1198 834 845 6732 C4H9NO2 Aminoisobutyric acid 2 457940 Butanoic acid 320 145 88.1051 851 870 3894 C4H8O2 Butanoic acid 2 288273 Ethanolamine 365.25 174 61.0831 742 866 4353 C2H7NO Ethanolamine 2 350082 Furoic acid 306.2 189 112.0835 737 858 6264 C5H4O3 Furoic acid 2 269355 Hexanoic acid 275.8 173 116.1583 861 878 9200 C6H12O2 Hexanoic acid 2 227898 Isoleucine 325.2 86 131.1729 737 739 6213 C6H13NO2 Isoleucine 2 295376 Leucine 315.15 86 131.1729 777 845 6243 C6H13NO2 Leucine 2 281580 Lysine 599.65 174 146.19 712 717 6382 C6H14N2O2 Lysine 2 670227 Oleic Acid 679.35 129 282.4614 723 725 6091 C18H34O2 Oleic acid 2 779402 Oxalic acid 506.55 116 90.0349 709 854 4350 C2H2O4 Oxalic acid 2 542984 Palmitic Acid 631.8 117 256.4241 899 899 6134 C16H32O2 Palmitic acid 2 714269 Phenol 953.35 441 94.1112 774 774 9579 C6H6O Phenol 2 1158006 Succinic acid 453.35 233 118.088 876 896 4964 C4H6O4 Succinic acid 2 470362 TYRAMINE 745.25 174 137.179 877 889 4563 C8H11NO Tyramine 2 870371 METABOLITES_END #END