#METABOLOMICS WORKBENCH ericmichbrown_20210701_084544 DATATRACK_ID:2733 STUDY_ID:ST001863 ANALYSIS_ID:AN003020 PROJECT_ID:PR001176 VERSION 1 CREATED_ON July 17, 2021, 10:34 am #PROJECT PR:PROJECT_TITLE Bxa induced change in metabolite secretion PR:PROJECT_SUMMARY An analysis of the secreted metabolites from HT-29 and Caco-2 cells treated with PR:PROJECT_SUMMARY Bxa protein compared to a buffer control PR:INSTITUTE Broad Institute PR:DEPARTMENT Infectious Disease and Microbiome PR:LABORATORY Xavier Lab PR:LAST_NAME Brown PR:FIRST_NAME Eric PR:ADDRESS 415 Main Street, Cambridge, Massachusetts, 02142, USA PR:EMAIL erbrown@broadinstitute.org PR:PHONE 6176826566 #STUDY ST:STUDY_TITLE Analysis of Bxa induced metabolic changes in epithelial cells ST:STUDY_SUMMARY Studying the metabolic impact of Bxa treatment to epithelial cells. ST:INSTITUTE Broad Institute ST:DEPARTMENT Infectious Disease and Microbiome ST:LABORATORY Xavier Lab ST:LAST_NAME Brown ST:FIRST_NAME Eric ST:ADDRESS 415 Main Street, Cambridge, Massachusetts, 02142, USA ST:EMAIL erbrown@broadinstitute.org ST:PHONE 6176826566 #SUBJECT SU:SUBJECT_TYPE Cultured cells SU:SUBJECT_SPECIES Homo sapiens SU:TAXONOMY_ID 9606 SU:CELL_BIOSOURCE_OR_SUPPLIER ATCC SU:CELL_STRAIN_DETAILS HT-29 and Caco-2 cells #FACTORS #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 - HT29_con1 Treatment:Control RAW_FILE_NAME=HT29_con1.raw SUBJECT_SAMPLE_FACTORS - HT29_con2 Treatment:Control RAW_FILE_NAME=HT29_con2.raw SUBJECT_SAMPLE_FACTORS - HT29_con3 Treatment:Control RAW_FILE_NAME=HT29_con3.raw SUBJECT_SAMPLE_FACTORS - HT29_bxa1 Treatment:Bxa RAW_FILE_NAME=HT29_bxa1.raw SUBJECT_SAMPLE_FACTORS - HT29_bxa2 Treatment:Bxa RAW_FILE_NAME=HT29_bxa2.raw SUBJECT_SAMPLE_FACTORS - HT29_bxa3 Treatment:Bxa RAW_FILE_NAME=HT29_bxa3.raw SUBJECT_SAMPLE_FACTORS - Caco2_con1 Treatment:Control RAW_FILE_NAME=Caco2_con1.raw SUBJECT_SAMPLE_FACTORS - Caco2_con2 Treatment:Control RAW_FILE_NAME=Caco2_con2.raw SUBJECT_SAMPLE_FACTORS - Caco2_con3 Treatment:Control RAW_FILE_NAME=Caco2_con3.raw SUBJECT_SAMPLE_FACTORS - Caco2_bxa1 Treatment:Bxa RAW_FILE_NAME=Caco2_bxa1.raw SUBJECT_SAMPLE_FACTORS - Caco2_bxa2 Treatment:Bxa RAW_FILE_NAME=Caco2_bxa2.raw SUBJECT_SAMPLE_FACTORS - Caco2_bxa3 Treatment:Bxa RAW_FILE_NAME=Caco2_bxa3.raw #COLLECTION CO:COLLECTION_SUMMARY Cell supernatants were collected by centrifugation of the epithelial cells and CO:COLLECTION_SUMMARY frozen at -80 degrees until analysis. CO:SAMPLE_TYPE Cultured cells #TREATMENT TR:TREATMENT_SUMMARY Cells were treated with 200nM Bxa protein and compared to a control of the same TR:TREATMENT_SUMMARY buffer but without protein. #SAMPLEPREP SP:SAMPLEPREP_SUMMARY Samples were prepped by adding isopropanol to the supernatant to extract SP:SAMPLEPREP_SUMMARY metabolites and then injected on the machine #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE HILIC CH:INSTRUMENT_NAME ID-X CH:COLUMN_NAME C8 #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS Data were analyzed using Progenesis QI peak picking software ThermoScientific MS:MS_COMMENTS Trace Finder 5.0. #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Area under curve MS_METABOLITE_DATA_START Samples HT29_con1 HT29_con2 HT29_con3 HT29_bxa1 HT29_bxa2 HT29_bxa3 Caco2_con1 Caco2_con2 Caco2_con3 Caco2_bxa1 Caco2_bxa2 Caco2_bxa3 Factors Treatment:Control Treatment:Control Treatment:Control Treatment:Bxa Treatment:Bxa Treatment:Bxa Treatment:Control Treatment:Control Treatment:Control Treatment:Bxa Treatment:Bxa Treatment:Bxa inosine 43454.25686 45209.40382 56260.14141 398101.7028 416103.5979 435575.5599 49970.01304 44233.27355 42156.01122 211213.6438 238289.1884 240821.8075 guanosine 16714.72419 27095.32128 13363.13107 117657.747 137625.7819 144894.3366 21417.53436 16134.58185 10675.03352 40643.13367 48243.12313 58496.74582 deoxyguanosine 23740.90672 33764.46064 19056.84832 102098.2343 95041.84022 88092.53524 14878.34018 29132.84454 32390.40711 15700.33391 45603.53014 33215.40682 guanine 63483.97568 51461.2999 64534.8368 148245.0895 225698.5298 238323.1139 6056.989527 57127.27912 64892.44032 22240.5511 33256.72242 190285.4125 phosphocholine 5413.634546 196733.5824 188857.9324 449196.343 433229.2755 342298.7275 278239.0457 570010.148 227261.0588 472896.3741 589212.3185 398621.2551 adenosine 7960.876341 4744.007613 7906.590862 15350.2797 16767.47499 26699.23005 4467.262435 4171.182074 3978.244525 3795.256015 5929.489437 6153.198565 C36:5 PE plasmalogen 26753.48912 22053.67852 84847.30637 25405.39588 31673.45335 307667.6342 141968.261 65780.87168 72931.23946 55072.58475 60597.18062 66558.13329 cytidine 124115.3582 115872.8158 117762.3698 313033.4327 297901.6822 327614.5596 474039.1971 427744.5584 479085.9544 723577.9155 836313.4351 754448.4057 carteolol 12163.46863 13524.98649 3195.01143 25992.79861 24851.06504 24886.64788 37397.55527 7155.312524 3937.462139 15520.72275 17422.91164 15631.04791 tryptamine 658.2850001 1831.53437 1549.157776 27400.85568 25310.67363 27311.72298 35856.7479 41451.68415 33203.61322 serotonin 389.8626708 446.8638185 590.9008915 891.9020831 1021.245082 1334.750419 94.32635104 86.53081162 94.96330556 128.2942209 157.0836888 175.3286127 C36:2 PE 29675.64674 26146.43359 58604.29196 26682.5248 32409.65503 190723.1739 56033.36318 41530.67913 41017.36569 35366.21348 32107.53619 41410.39723 C38:7 PE plasmalogen 31665.30374 34496.73041 64679.0308 31217.40819 33202.70499 214711.0782 58816.54322 35582.98188 32278.08238 26953.66146 30303.05273 34422.15253 C38:5 PE plasmalogen 23797.30236 21201.13225 67013.15236 20759.245 23157.30389 187672.6155 102108.6029 62364.45937 74643.25911 45178.61609 51274.40379 48430.45302 C36:3 PE plasmalogen 6457.56817 6671.013968 15144.70519 7590.257739 6942.432682 38858.93052 15329.75403 7157.949503 8152.959433 7519.608125 8621.419228 7290.591209 metoprolol 3677.397484 6583.548579 2660.758383 12744.42589 3249.537736 12633.02412 10464.8001 5501.871285 16575.68717 9479.409918 2593.790462 cotinine N-oxide 8947.299433 6803.289701 2783.878491 4785.721264 20544.00917 9061.492622 8560.090649 10172.73044 8747.631239 3405.772228 4130.850747 5231.659557 putrescine 60079.85775 60007.23872 59058.97274 104392.6941 96092.57413 104263.7496 3480.543397 5061.317338 18525.1876 11098.59864 cystine 3647197.035 8324053.928 11682030.2 12893502.98 12594222.31 13132605.69 7943665.966 9398448.574 7839936.531 6446742.146 9275884.036 8466568.029 C38:4 PE 52015.07974 60934.21423 115314.2496 53299.80675 57968.0175 252708.7563 152142.8223 100353.5632 100326.4125 80337.67359 91268.9273 97969.04338 agmatine 23479.01031 17872.84041 28359.78365 31182.11024 30735.18118 35735.72731 21490.10719 9540.109229 15779.81937 20274.56984 24307.7717 22173.15171 methyl N-methylanthranilate 6343.267857 10629.36718 17641.55337 21803.81661 15319.16383 10037.5412 17344.15391 6162.724294 6619.475471 28858.97294 13227.10356 11422.55595 hypoxanthine 6166660.347 5970504.566 5561662.541 8120314.638 8110319.546 7462623.459 8340078.589 8073571.415 7862513.972 9312978.971 11275854.94 11431790.26 arginine 863951.2124 891038.2725 953724.2174 1148971.554 1202922.205 1268356.282 827764.1998 785282.6611 781563.9957 887209.0865 981285.2045 986788.4282 phenylacetylglycine 4909.442185 42173310.43 47512126.18 34737649.88 38299006.42 45335020.06 5638064.18 5539375.162 5886575.606 6018.567631 5253652.849 5702832.736 C14:2 carnitine 1758.405975 16439.34918 22118.79312 3198.577318 24990.41906 24280.51278 21875.33567 17194.54183 10748.88431 27430.85648 18063.92784 23309.75203 ribothymidine 4217.557096 2875.677806 5524.484389 5436.708196 5858.374561 4884.840024 84489.15921 68690.98842 72521.44161 74373.3429 68328.15363 79499.16378 L-alpha-glutamyl-L-lysine 39779.43531 38072.09697 40747.10917 53744.04017 43214.36947 48641.24553 41015.03332 27403.70707 34193.08006 28390.78553 39829.60705 39950.57426 N-acetylalanine 6578.403586 1913.603568 2086.051621 5240.837122 2563.513218 5008.738491 7102.489365 2507.604058 72784.73522 4020.426657 3826.825178 5186.217795 C38:6 PE 17272.80772 22668.87715 30095.77848 16781.45196 21985.20738 43961.32816 26103.19173 18774.12498 19843.05397 15575.56151 15820.78682 17420.08001 spermidine 7704.536401 4083.41285 2835.675003 7186.868753 6321.668153 3488.265849 7597.128904 3493.785913 15443.8264 9947.448224 9321.413171 15198.9706 C34:3 PC plasmalogen 37020.15156 36395.19079 61714.23396 34394.78062 38661.94906 83721.13372 41652.43996 34681.75167 37479.44958 33165.65085 25414.31991 39922.51419 N-methylhistamine 4236.314821 2214.366644 523.0442451 5873.681172 1627.456709 561.2473508 735.2189144 1403.077739 2421.086492 11634.63125 1465.606048 558.5783651 biliverdin 90870.44466 92209.25015 119798.7567 109394.0965 87112.65101 151738.4644 199942.341 239734.6055 241760.7041 261724.9419 234875.1777 3728.604692 epinephrine 15634.34828 20742.22617 23444.36676 19248.90298 26557.9459 22648.77366 12365.81981 2919.38159 4091.791785 4789.610474 13248.86442 7687.878801 caffeine 12880.31752 22098.12243 26925.23335 9458.993776 40444.24202 20545.92924 84444.41972 160926.6259 5495.410358 100562.7857 19628.56698 75451.30392 dimethylglycine 843.0395353 909.7670228 931.0593436 961.6726996 976.0943887 1023.497195 1027.302166 909.1880828 940.9992813 846.723049 969.7292747 1015.708375 myristoleic acid 111171.0914 87473.35614 93384.73373 105749.886 112075.7783 100060.2216 86803.34503 98226.19129 98848.11558 144079.9172 142467.8868 80902.2524 C18:3 LPC_minor_B 2179124.716 2810413.844 2831073.543 2500121.567 2779589.915 3161972.816 2663111.256 2356153.092 1864106.726 2040668.541 2123334.667 2391497.253 NMMA 45.94446547 60.22544161 82.76948996 62.10512273 68.63023022 71.36605338 41.27816177 38.94071385 33.56428848 26.30595696 30.98352573 35.56516775 N-carbamoyl-beta-alanine 21.94385102 25.4397389 27.04740923 23.8846537 25.6466254 29.33214128 50.66117727 42.44725208 33.66378396 25.24530834 42.53990948 30.10867521 N-alpha-acetylarginine 48303.85659 55959.66514 61983.37078 52638.53624 60393.59784 62707.47303 30193.15086 31250.85726 29389.08319 30875.67324 29785.1764 28765.47267 gabapentin 53425.18425 46153.97479 50342.21628 53957.40218 51777.1717 52343.0664 47427.31106 57004.73694 48382.68545 49836.16389 64892.27516 61689.24578 C34:3 PC 149001.5288 169280.2166 233668.4195 137502.4868 176531.9983 259428.2708 177414.8461 153830.6732 165808.3225 117087.6226 133503.3003 149645.8207 valine-d8 6081.94113 5753.334889 5690.390183 6152.98856 6081.42209 5973.783658 6141.661307 6622.148257 6542.089172 7103.528419 6800.747348 6401.49388 C16:0 LPE 18374.32354 18062.45085 27650.69808 18842.14957 21341.83438 26235.90133 39705.39641 28824.95159 30209.05729 20507.80453 25413.22727 28706.02087 thyroxine 892.4264078 996.885934 1265.456304 928.5544577 1035.093363 1294.516835 996.2245043 661.9008842 873.8354449 340.8373394 634.8144264 701.2505873 C34:4 PC 28961.59722 33165.42316 58272.18788 26641.50004 4250.809004 93158.65755 59077.17528 46190.21914 10002.96334 34001.92703 9544.669096 46720.75484 N-lauroylglycine 120413.1105 121663.3038 127576.8725 112542.8085 122640.4609 145342.7506 231860.6666 235912.9764 336028.3998 278506.8931 210196.4657 339320.2526 indoleacetic acid 37369.43074 11373.87738 15833.89328 37655.4075 11286.41123 17485.06162 20053.5233 134677.9538 20468.24111 52575.42838 99908.93085 130258.4505 histidinol 70685.90561 63940.9274 61651.15305 71376.21523 66537.93442 63741.11834 69542.06903 2449.70312 65404.27396 75583.76618 69039.01245 59780.30054 cytosine 5620.87247 5761.701836 5983.871007 5671.288267 6059.335958 5974.641315 9563.912458 8349.474017 10526.10529 11237.5133 11878.61182 12091.25323 phenylalanine-d8 37704.62956 36463.25885 36627.64101 37081.67048 36991.49127 38065.10104 37093.41983 38554.35861 38738.12255 38463.23286 38130.14875 35952.48054 imidazole propionate 54401.98452 53302.45067 57813.31085 52057.85647 57016.8048 57445.55617 61990.24414 64504.52454 70179.28647 61114.92345 63333.48107 66080.64088 histamine 55.75466872 48.19879754 44.33226777 54.03243213 50.54325752 44.55398869 34.90199908 40.81728488 32.21781781 41.92780943 45.54706225 46.9309056 C36:5 PC plasmalogen 166590.3578 181240.5703 248710.8861 150077.2632 179618.6375 266901.3854 234012.7249 188816.3286 214419.1689 162404.1934 179963.2093 210257.5309 trimethylbenzene 105087.913 48760.81882 42392.63205 67441.67784 46847.49652 81317.04389 54048.94123 60909.32525 54866.89485 75487.99294 58979.36751 81294.29497 N-acetylaspartic acid 13616.89479 16317.44069 11962.04689 13849.6219 13180.35125 14701.73903 263489.2356 233861.7379 229537.2575 205534.8984 224108.544 225317.4057 hydroxyproline 197.5567983 179.4408228 242.4302179 176.7649909 205.2458478 234.7027824 195.1088823 188.0751664 201.1296334 187.3989178 176.9289532 198.2942341 C-glycosyltryptophan 27257.37515 25494.05782 35541.07374 29684.18634 26686.66703 31072.37903 28334.53737 26219.54256 30146.1478 22935.07287 25899.6696 26882.09865 glutamate 9664.437715 9880.553424 9911.18866 9748.610224 9472.77182 9867.3315 160.4414009 124.830089 121.2256702 176.8142751 177.1703436 180.3617055 C38:6 PC plasmalogen 232050.4058 259778.7406 319900.491 219785.6393 233617.9157 347842.2683 280424.3186 235780.9227 258415.8607 195051.196 213325.4125 249215.3203 N6-acetyllysine 160256.7329 173567.3655 193366.3115 161125.2427 171538.3475 184862.9835 137431.9218 121853.0571 126057.9886 111294.0601 109263.3464 126332.846 C5-DC carnitine 219132.0148 217170.0241 226695.5018 205904.8934 216194.6845 228522.8016 233773.2186 226009.1046 225907.2926 185294.2835 193380.5232 212199.2649 creatinine 133536.1185 139318.1683 150599.205 126533.2178 137280.2928 148300.9151 118738.0131 112956.249 116278.4918 93954.01978 105693.0568 107325.0526 betaine 249454.304 251549.2017 265223.4245 236934.0702 248821.6393 257450.1451 287375.2079 273950.0065 273669.0979 250799.852 263227.0566 267137.7418 C3-DC-CH3 carnitine 87453.49832 100551.3208 106331.5965 82630.83492 92802.37532 108896.9442 3523.915353 65727.63583 77341.28287 45776.97189 60078.35296 2718.243004 C18:3 LPC 2683797.369 2810413.844 3274261.403 2500121.567 2779589.915 3161972.816 2663111.256 2356153.092 2227835.327 2040668.541 2123334.667 2391497.253 C18:3 LPC_minor_A 2683797.369 2810413.844 3274261.403 2500121.567 2779589.915 3161972.816 2663111.256 2356153.092 2227835.327 2040668.541 2123334.667 2391497.253 N-acetylserotonin 549.5894411 528.06171 29261.8705 29672.13345 32866.3581 36406.9365 3828.882466 35040.92541 C18:1 SM 502114.0663 482802.3933 601309.0619 478312.3899 476306.9315 567204.2046 511205.2074 433450.896 416702.6181 387112.9946 403158.5756 447834.7439 C16 carnitine 513.7941981 565.9997171 829.3571901 480.9972096 608.2169779 741.4565014 347.5749788 253.5126514 289.4324579 184.7959467 234.3667043 341.0366285 C18:0 SM 1270494.086 1271239.559 1541154.946 1209289.746 1232231.671 1470694.464 1251579.971 1112559.945 1069756.651 977646.6485 1012662.002 1126780.433 methionine sulfoxide 1619.429427 1649.655269 1812.839977 1482.618868 1623.838251 1746.702096 1266.471492 1177.916474 1176.503772 1095.912462 1055.45436 1113.121318 threonine 19058.21398 19565.5015 20529.77853 18137.28795 18555.8011 19704.04773 18500.30318 17572.83052 17448.89291 15860.10306 16639.61678 17089.61766 creatine 51157.39326 52292.59703 55220.72133 47445.99834 50236.93867 53369.89228 49977.17903 46117.06049 45804.68165 38452.9659 41647.62023 43113.19802 C22:1 SM 1019794.797 978229.3249 1180579.762 912919.7504 1004875.117 1100881.696 1063309.513 883294.796 913585.1263 781009.3768 817386.9613 953555.0459 C4 carnitine 428.1294047 435.2187929 482.0278541 379.8682655 444.0104402 451.4470158 340.6875131 310.9076456 320.433341 271.5798716 294.2892066 301.396145 N-acetylputrescine 279227.9047 272414.7466 286000.4863 261809.5555 253264.9922 278848.6173 580944.4952 505624.3665 493320.8996 455583.9396 488803.0237 493954.5184 trimethylamine-N-oxide 114.3664606 133.2745941 139.0319581 109.690102 121.4930432 134.9249017 96.67713341 90.43392391 88.08412628 77.85546303 78.8788689 79.90049383 N1-acetylspermidine 1371143.515 1166292.013 1202638.676 1358399.705 1024224.748 1149707.799 6340271.307 5780844.26 5483075.75 5265782.256 5549991.386 5493109.644 asparagine 1211.215968 1234.774174 1367.466659 1125.104798 1194.736439 1278.181301 1596.235722 1466.518366 1467.281725 1263.644494 1394.558716 1395.327844 indole 76126.00372 61597.38738 51398.29501 48245.32407 50954.27408 79065.35409 36422.18958 82632.30458 67689.35757 94335.6137 52715.24425 48465.99397 C5:1 carnitine 777.3259246 839.7819655 888.618332 799.0755732 724.2254167 836.4061127 582.6606184 571.1911449 533.2240008 488.8111588 488.7388803 469.7982052 C18:1 carnitine 611.4976212 577.0447839 625.0520478 523.0828188 520.4111994 663.9321399 411.0334344 395.088363 392.0748578 252.9617905 290.8162891 367.6389916 N6,N6-dimethyllysine 2907037.389 2978729.802 3134519.427 2605233.798 2802475.489 3081712.52 3125717.043 2820291.156 2725894.26 1532315.381 2201012.044 2273313.601 leucine 77125915.84 80914848.26 73039378.38 73415040.46 69401492.74 74570249.8 72785351.6 62077493.05 63663350.05 52989789.06 61332982.17 60963510.58 methylimidazoleacetic acid 1320224.633 1355387.351 1469031.224 1222354.461 1289266.958 1382096.297 1254165.983 1157286.742 1147686.286 999783.9242 1100080.117 1145576.766 niacinamide 157709607.5 158076040.9 170456162.5 141843389.9 151373788.1 162607415.7 159041037.9 151496763.7 167315131.4 136691790.3 136194249.4 144222389.3 anserine 608.7464385 637.5076912 652.5979983 533.4645528 605.535507 639.7190805 491.5846556 456.4458824 422.7543209 336.1044737 395.5800408 407.2060703 valine 75413.94823 77647.84024 82191.79085 71141.03021 72209.84732 76826.60388 71871.46382 67460.76558 66552.38605 58263.97756 61649.66843 63036.51349 serine 3692.616975 3717.825571 3838.541394 3336.40612 3441.338064 3736.097226 3339.584932 3152.659907 3144.465154 2788.55149 2968.750985 2959.758374 S-methyl-L-cysteine-S-oxide 4211833.3 4237874.741 4373039.123 3913815.195 3978522.358 4083529.868 4231243.162 3882809.987 3866085.833 3282535.619 3598281.282 3537478.383 carnitine 125998.2785 127835.5292 134178.9083 116149.6281 118322.5207 127698.5663 82798.0832 74715.86794 73446.07626 66577.37482 72016.47548 71774.84328 C7 carnitine 485.1655983 496.7235549 518.9297542 445.7240174 472.9335583 481.4709926 455.2700479 435.1715164 436.8977758 392.237996 388.8803342 434.4004418 C3 carnitine 49374.90235 50447.54224 54077.88837 45945.79546 46576.78169 50540.49752 46090.4677 42793.18092 41804.20385 36924.88037 39935.85234 40051.53902 C16:1 LPC 761373.9466 787518.3672 966523.7175 695488.781 726051.1229 913518.5731 1111247.289 951764.467 931720.6535 837097.6757 890592.8226 969966.1308 nor-psi-tropine 11454.10122 15550.33049 10685.42055 5446.843763 14132.23814 15386.38153 16621.82676 7553.085256 17714.88223 9302.096245 18506.73946 24571.13368 tyramine 42417.88748 209112.7959 132145.5662 37063.9577 92345.85046 226427.7506 163308.1486 167243.7538 145613.5969 93116.55987 91542.91887 130106.5412 glutamine 601168.7455 622494.1267 656665.769 554587.8236 580977.9604 607272.5693 661285.0539 597378.9738 589333.7123 513746.8163 562418.3655 563918.1305 hydroxyproline2 3140.070542 3304.076321 3474.690965 2891.761589 2966.077084 3327.427406 3403.431377 3043.008949 2962.449827 2636.624565 2785.698221 2784.483611 C9 carnitine 174.6432955 180.59585 194.8829788 185.6973683 171.1867917 152.4209824 171.6551821 141.4251812 152.1620924 182.2957955 142.1525645 149.1574396 proline 29640.67856 29433.62768 31538.39877 27100.27943 27240.13001 29506.29889 83952.72082 78415.39215 76351.69898 67827.89761 72027.10677 71954.24256 isoleucine 74813302.68 76241858.64 78948211.94 68165238.36 70158365.72 74275874.79 70352157.48 64769277.89 63764589.18 55949379 60424733.96 59568128.86 gly-gly 432407.8631 428857.5454 452831.7433 406456.3643 391418.4832 415545.6732 605217.7042 548204.5223 524618.5759 479657.6662 519420.5991 509244.4166 C2 carnitine 72219.92091 74237.05391 80376.39185 65924.35845 68377.29565 75080.86696 110589.314 100916.6681 99884.37852 81788.34235 91628.05531 92164.68611 C4-carnitine 57193.42944 58460.53524 62224.96664 51313.0514 53685.71859 59111.33133 48493.47917 44883.52074 43831.30856 38242.87674 41317.72162 41094.77359 glycine 262.0045876 260.4692397 286.9962625 249.9450068 240.195019 256.2712357 254.8268713 231.2117477 220.520536 209.0510976 203.6633553 211.57511 C6 carnitine 2961.376773 3083.990076 3303.385307 2758.921476 2770.264924 3083.792431 2882.201719 2695.860201 2546.239893 2243.19272 2477.980308 2512.419111 thiamine 252916085.6 261931479.9 286947602.6 231518246.7 241831359 264607889 260353283.2 233717021.7 233763716.4 195943512.5 214540287.3 221330750.3 pro-gly 128871.3244 156689.4784 172877.9768 119984.5073 142157.5052 158810.6857 26476.4128 22245.50231 24924.19699 16464.01242 23496.51205 7713.558882 taurine 2565.15873 2637.392517 2890.000072 2358.971141 2444.179876 2614.026109 3007.754156 2765.260382 2697.090473 2382.769261 2589.378349 2551.881872 C5 carnitine 21549.65305 22597.63144 23630.07746 20013.52637 20329.12446 21727.9993 16455.18783 14985.32883 14734.98259 12924.74044 13938.78538 14177.28007 carnosine 9198.377543 9609.131509 10578.90633 8264.370301 8839.120939 9803.719459 9175.838206 8256.980176 8060.899404 5974.932185 7395.238832 7591.351899 N-acetylornithine 660431.9644 678652.2099 743486.558 609524.0591 623784.3381 671419.0728 619979.0226 551673.3418 534891.171 434647.4462 492366.3388 503223.7088 C18:0 LPC 526486.3654 524486.1045 643999.3483 453029.2684 503438.9095 593292.067 401774.3261 357521.6927 339696.5771 271303.0963 294174.5617 342991.0461 methionine 85784.28029 86533.30074 90979.45457 77808.94725 78595.78068 84089.09308 83185.98693 75160.19926 74051.83013 63836.25381 69466.83521 68860.28008 tryptophan 124889.5031 128559.3762 149959.5282 110853.2 119830.1417 136999.3434 117612.605 106225.1258 105890.0389 85091.8205 94193.39026 97392.21308 C16:0 LPC_B 7298036.828 7453701.325 8818929.885 6450808.563 6931074.122 8094052.782 7680373.878 6530308.954 6445228.775 5463686.034 5891858.811 6394616.859 C16:0 LPC 7298036.828 7453701.325 8818929.885 6450808.563 6931074.122 8094052.782 7680373.878 6530308.954 6447055.566 5463686.034 5891858.811 6394616.859 C10 carnitine 366.3450247 281.9443012 338.9020948 262.3857131 314.2244482 322.1059636 242.1486595 218.7300913 205.2227848 202.0023873 182.7194194 197.3717812 phenylalanine 488246.7246 513108.0566 558987.6941 443948.3064 463382.8821 510939.4009 467926.7176 427415.314 431157.0365 350729.5861 383676.0315 388239.5349 trigonelline 416546.2989 442321.9164 463484.3171 365003.7745 405420.8364 430649.3797 461289.8392 442015.5222 679066.3208 384018.1769 400313.6261 452055.1175 alanine 14085.57572 14528.1904 15386.69932 12802.19603 13140.96682 14017.39235 19185.38129 18129.22026 17571.11156 15856.48123 16872.01788 16799.84473 C18:1 LPC_minor 2006031.644 2066580.89 2475706.106 1823219.415 1907588.14 2215688.625 7253.738293 1792956.927 1863938.705 8746.604282 1725512.279 1924885.448 urate 2052955.689 2144742.928 2430315.431 1875974.771 1964774.301 2166528.366 3160014.81 2825357.603 2663105.049 2249858.65 2526829.145 2458595.758 citrulline 4586.858921 4618.676181 4888.385354 3893.413458 4203.161608 4617.406558 5056.973107 4651.042947 4586.914017 3742.725266 4211.25979 4190.134164 C4-OH carnitine 650.0738708 697.8825699 849.1719968 565.7332195 677.3702488 737.675455 1032.549667 976.6107554 936.9127487 761.5696647 901.2615698 886.6432018 C20:5 LPC 50788.9415 58366.15028 67889.86277 44280.50153 48344.15462 66735.0309 90061.42153 74703.80403 78735.6179 70761.85102 73074.2665 84222.0742 C18:1 LPC 228757.1273 241195.5378 277299.405 210656.5904 211125.9966 250464.5099 256096.6081 213473.5004 213939.8548 198004.4988 201764.7426 216992.7973 C14:0 LPC 294469.9465 308556.1778 370658.2161 257220.5552 279252.485 338504.8776 414533.4637 342340.492 339144.7958 281359.0829 21746.80482 337326.0689 ADMA 45607.84115 50010.75169 58897.4659 39719.76483 46314.8172 52734.33795 62500.46691 54632.44661 54778.38688 38608.64404 47537.02362 50965.09905 DOPA 15468.45651 10938.88997 15984.93589 10165.15987 14231.9591 13642.53626 2977.823296 lysine 346537.4759 354074.2538 375935.2071 308594.0124 314552.0111 339946.2186 336257.6284 306206.0031 293827.181 244365.8056 279345.2559 272176.8792 tyrosine 137236.65 142899.7158 154787.2304 121478.569 127171.5483 140142.8139 133343.9217 121634.6859 122333.2833 101693.2748 109159.2971 110785.7106 xanthosine 2551.564042 2720.33906 2979.205032 2328.86044 2322.949117 2691.099386 3022.533858 2632.842365 2574.226262 2156.094002 2409.663354 2429.116499 NMMA1 3683.568616 3683.168197 3861.466387 3128.9957 3307.582976 3518.833689 5746.746183 5125.409665 5336.313499 4488.037832 4648.171759 4682.938429 N6-methyllysine 946435.6567 992919.9151 1128755.621 799000.2137 906413.2001 1014487.655 1027415.201 896917.5022 891155.5506 671532.7102 794309.3853 813641.6878 SDMA 437.485656 458.9563603 488.7247921 388.5202623 401.5737324 434.7993331 320.4402724 289.2474885 304.2378902 240.9064791 276.1744327 300.4278909 imidazoleacetic acid 62842.25389 70364.23822 58713.25938 55333.93344 49486.53246 64440.49363 34689.32039 39813.85359 38395.92674 32311.77374 34941.89534 35889.20597 C18:0 LPC_minor 172683.9801 137021.7939 191212.8281 105051.9168 170384.0417 164986.4331 105827.3721 100226.1789 105551.2935 76449.90039 74361.30422 116864.3717 N-acetyltryptophan 407848.5208 434406.6928 527052.2235 354851.7355 350848.7767 498093.1023 156728.8711 142547.8775 155902.8908 129843.4033 152588.5219 152539.3266 glucose 22596.30097 13506.03381 29198.81605 21823.4949 14589.33766 20971.50459 7240.486717 9471.537155 14455.93624 21676.69139 6883.63888 12390.54105 hydroxyectoine 656475.5465 667765.7586 758323.039 553384.9343 616110.222 657098.5014 929399.2428 832048.8821 854881.8666 671620.8141 768979.9965 780537.9834 N6,N6,N6-trimethyllysine 9586892.685 10065687.67 11472891.79 8019713.066 9100547.441 10154894.13 9487963.292 8437830.224 8120984.686 5943012.286 7072912.253 7342607.448 ornithine 5891.604015 5965.179237 6457.427891 5138.39118 5293.391966 5614.320116 7872.414479 7353.642668 7086.967829 5456.359993 6409.043916 6412.257534 pseudouridine 4278699.673 4395779.72 4919695.197 3577117.571 4033994.929 4290660.953 5018348.298 4355512.388 4190305.848 3513878.33 3795128.842 4008077.997 histidine 225122.6402 238738.6363 263023.125 188748.0105 210706.1718 224072.6458 230065.2579 215586.7426 214623.6265 150444.4067 177973.4271 187466.8869 glycocholate 215595.7992 229769.21 293928.0708 183861.3148 221567.3279 227578.5621 200436.6533 174429.7495 173369.6179 132480.7173 136219.1976 150058.5407 allopurinol 3639088.36 3490045.927 4214843.052 2773352.375 3474298.34 3452215.246 4045444.554 3350515.627 3621646.188 3002133.204 2913275.79 3324180.646 pyridoxamine 4591.329732 19021.66197 6687.845667 12088.06499 9838.384869 3973.640482 7062.442959 81755.08554 6267.775403 104802.1562 4260.942815 6245.162676 kynurenic acid 6038.30076 6486.213963 6886.010909 4694.322618 5438.072509 6316.081119 6105.055184 5291.954319 5334.955102 3424.124148 4395.431311 4390.026625 C20:3 LPC_A 317024.3634 324816.3155 383776.2276 248886.9313 275563.691 329870.6272 207385.4882 189906.9602 181471.774 141466.7461 152077.3584 181034.3752 xanthine 2633165.08 2764251.552 3078545.012 2096213.737 2452480.13 2494399.448 4352220.172 3969860.13 4290674.492 3277683.177 3223599.21 3601967.839 allantoin 2520565.293 2597568.89 2828930.782 2050609.191 2263258.98 2273690.838 2279740.245 2007366.11 1862359.374 1618241.865 1612180.279 1748923.561 alpha-glycerophosphocholine 77599.89669 82402.43736 90518.95551 61894.21003 68331.23148 76672.95766 138830.6055 124678.9479 122677.206 89819.87311 100642.1585 105166.9876 C14:0 SM 9665.151673 9031.01425 10797.9835 9244.029303 8058.253351 6992.826639 8710.771758 6831.754159 13308.79378 16015.70031 10521.25526 18058.36407 proline-betaine 1190183.264 1266043.91 1329867.831 965051.0208 1039455.143 1099768.329 2947498.232 2683904.65 2725186.873 2109270.192 2267590.841 2346617.447 caprylate 64486.1076 21870.89663 20290.16448 44265.33447 11223.16065 31695.14442 39153.41316 44268.6955 8246.860018 62158.61231 68113.3981 11422.10468 pyroglutamic acid 31.80365551 30.36049148 35.9676398 27.6744844 25.55512033 26.95263947 21.43530119 25.24913503 20.80454473 16.51670628 21.70563138 23.15423719 pterin 696.0643859 688.3464172 447.4348704 34070.31377 20519.21334 34457.25032 64004.42292 40691.46079 44393.44145 methylguanidine 12574.78248 8252.795299 11176.60005 10195.8048 6229.105142 9586.313865 5066.749433 2396.364695 3840.269546 6042.427214 1730.461608 2739.413405 anthranilic acid 41.85224199 52.33651552 36.36822212 37.58572639 27.29026911 37.13915944 37.00691778 39.04399478 49.75090498 24.82416904 42.33963031 43.52710521 NMMA3 5983.564594 6348.598736 6780.60042 4612.588157 4910.02283 5116.742838 6128.485655 5534.179535 5383.170212 3849.430838 4188.76561 4276.318786 N2,N2-dimethylguanosine 411044.7543 428042.3352 477327.5012 281488.8112 323541.416 383687.9804 661473.593 557891.3415 621375.1237 351334.1711 495378.3622 487063.9901 homoarginine 1523928.23 1595348.79 1714496.545 1039001.267 1230878.594 1299690.696 1480245.958 1379693.529 1331615.785 906599.4702 1005011.544 1041515.913 biopterin 53368.22313 61871.08548 66342.01688 37568.09926 39562.06704 56364.85397 71140.31018 51333.68477 50346.06345 35679.77131 44439.9483 45366.15047 N4-acetylcytidine 86868.7051 90460.15655 103835.9833 62622.17897 71271.16343 72783.38951 150683.7341 132118.8081 126729.056 92768.95001 101396.1413 96049.06369 C16:1 LPE 16884.90177 20788.41467 12859.74966 11923.10493 13627.23127 11511.63746 11870.5315 9083.132911 13848.30743 13341.25111 4646.853056 17686.15409 linoleoyl ethanolamide 31040.80035 66025.29384 24744.37195 31229.72777 28429.45791 28808.16373 36276.96852 79104.90979 28835.59074 55916.26626 34862.34828 31411.18032 diacetylspermine 14830.86994 9157.192872 14000.46618 7529.551486 6746.633267 13094.02764 22330.5787 16556.76088 21484.03427 15244.57471 13389.13099 18794.00992 urocanic acid 1861312.55 2020300.912 2672188.958 1326629.243 1534843.911 1752850.487 389567.8498 8978.150009 480548.2073 259655.7581 267647.1017 897204.5318 arachidoyl ethanolamide 5494.471745 12632.94033 3513.622306 2570.394716 5894.484929 5625.952922 2251.766672 18991.69009 3732.489378 25691.36593 11482.46766 2459.945579 Acisoga 6015.597248 17294.97391 35357.99603 11696.75512 12404.8917 13824.61243 11523.35887 9034.326296 16234.08484 6680.186604 16308.4758 14048.81796 acetaminophen 27448.67306 33603.6812 9372.583496 21862.33324 6902.788031 14577.22985 26911.77743 27909.70915 22291.50696 10377.41583 12350.20194 6229.460033 phytosphingosine 7635.908155 5054.77534 53725.94655 7679.722006 12011.46006 17517.90497 20511.02021 17637.76583 12238.21513 16228.33183 18684.31945 20849.2754 cotinine 113490.5632 157950.7631 213678.8604 92307.23494 24711.49575 148873.4737 5823.274506 4619.425722 24957.28471 4179.596899 17449.90293 22780.12422 biotin 115082.7721 131819.8603 4578.456924 2478.124627 128840.774 3381.779531 29604.58514 28913.7504 97089.88544 5658.358227 45961.94321 7734.896449 ectoine 15839.13164 20622.06159 2556.356558 13573.08509 3484.080791 3197.74148 3786.100171 2661.961382 20514.75221 22774.85787 23966.75377 25087.18492 acetyl-galactosamine 14216.47404 95560.13895 7634.736085 28939.02103 19777.01262 10992.48676 4220.852699 26418.44666 3834.123636 11987.46433 11232.86692 15192.85367 C22:6 LPC 84240.85827 85677.80208 21630.97216 7467.720396 72833.76146 16622.22227 27917.12635 139495.0782 120179.0444 120024.656 102268.9147 127172.6898 methylthioadenosine 29334.07228 32634.94703 42312.20688 13374.01051 7109.058974 13693.07011 60158.9791 59726.38505 23915.27308 18295.09877 25070.56232 31120.1903 C12 carnitine 314.5178972 303.4259739 391.9597035 78.37340865 70.43594123 141.1780467 176.883455 125.4390757 167.8043 35.95238939 44.56786349 45.12174792 N-acetylleucine 29194.72719 108880.3076 48106.01749 13409.51191 12638.21826 24059.74089 101690.0175 100031.0199 3137.434482 79052.31038 99666.24465 100944.1208 quinine 28809.54119 33020.39187 28485.17574 4660.884833 8098.662887 11524.67838 31810.29345 32932.66679 35487.08913 13637.81148 12578.31758 14577.06536 C12:1 carnitine 68.37850142 58.92001295 98.12239552 0 6.785367874 11.67291488 38.22494062 41.3103796 46.19456959 7.202044487 14.70676813 6.810151339 choline 0 0 5.717356205 0 0 0 2.297539949 4.127800941 0 0 0 0 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name Rt m/z inosine 4.97 269.8822 guanosine 5.36 284.9927 deoxyguanosine 5.43 268.1446 guanine 5.46 152.5662 phosphocholine 11.4 184.7334 adenosine 5.087866667 268.1041612 C36:5 PE plasmalogen 5.57 724.528 cytidine 6.04 244.9352 carteolol 6.26 293.1862 tryptamine 6.26 161.1729 serotonin 6.39215 177.1022348 C36:2 PE 5.66 744.5542 C38:7 PE plasmalogen 5.55 748.5277 C38:5 PE plasmalogen 5.55 752.5589 C36:3 PE plasmalogen 5.61 728.5593 metoprolol 6.24 268.1963 cotinine N-oxide 6.84 193.9739 putrescine 9.58 89.1722 cystine 9.24 241.312 C38:4 PE 5.59 768.5541 agmatine 9.33 131.1292 methyl N-methylanthranilate 1.77 166.8622 hypoxanthine 4.89 137.4583 arginine 9.318983333 175.1187866 phenylacetylglycine 2.48 194.8115 C14:2 carnitine 6.89 368.2803 ribothymidine 2.82 259.9259 L-alpha-glutamyl-L-lysine 9.88 276.1558 N-acetylalanine 3.68 132.655 C38:6 PE 5.6 764.5228 spermidine 1.72 146.1652 C34:3 PC plasmalogen 6.68 742.5751 N-methylhistamine 9.41 126.1252 biliverdin 1.94 583.2554 epinephrine 6.49 184.9683 caffeine 2.98 195.8764 dimethylglycine 8.65415 104.0705365 myristoleic acid 1.65 227.2566 C18:3 LPC_minor_B 7.87 518.3222 NMMA 9.2504 189.1346073 N-carbamoyl-beta-alanine 4.039433333 133.0607261 N-alpha-acetylarginine 8.22 217.1296 gabapentin 7.18 172.1333 C34:3 PC 6.8 756.5521 valine-d8 7.552383333 126.1364173 C16:0 LPE 6.44 454.2934 thyroxine 5.838633333 777.6941727 C34:4 PC 6.75 754.5372 N-lauroylglycine 2.25 258.2654 indoleacetic acid 1.8 176.7586 histidinol 9.23 142.9751 cytosine 6.1399 112.0504895 phenylalanine-d8 6.865533333 174.1363921 imidazole propionate 7.51 141.6579 histamine 9.38705 112.0868497 C36:5 PC plasmalogen 6.61 766.5748 trimethylbenzene 1.89 121.1151 N-acetylaspartic acid 4.32 176.5533 hydroxyproline 8.2683 132.0654149 C-glycosyltryptophan 7.23 367.1537 glutamate 7.678516667 148.0604064 C38:6 PC plasmalogen 6.59 792.5937 N6-acetyllysine 8.49 189.1234 C5-DC carnitine 8.31 276.1444 creatinine 6.60435 114.0660029 betaine 9.084133333 118.0860749 C3-DC-CH3 carnitine 8.52 262.1286 C18:3 LPC 7.87 518.3222 C18:3 LPC_minor_A 7.87 518.3222 N-acetylserotonin 2.38 219.1128 C18:1 SM 7.26 729.5953 C16 carnitine 6.718416667 400.3425051 C18:0 SM 7.25 731.664 methionine sulfoxide 8.797483333 166.053223 threonine 7.753033333 120.0654884 creatine 8.403883333 132.0766548 C22:1 SM 7.13 785.6536 C4 carnitine 8.2683 232.1544198 N-acetylputrescine 8.27 131.1179 trimethylamine-N-oxide 8.1257 76.07558544 N1-acetylspermidine 1.71 188.1757 asparagine 8.0569 133.0607316 indole 1.77 118.6545 C5:1 carnitine 7.879166667 244.1544417 C18:1 carnitine 6.643966667 426.3582863 N6,N6-dimethyllysine 1.45 175.1444 leucine 7.23 132.1169 methylimidazoleacetic acid 8.9 141.6584 niacinamide 3.6 123.5531 anserine 10.70408333 241.1295613 valine 7.535183333 118.0861399 serine 7.810366667 106.0498185 S-methyl-L-cysteine-S-oxide 8.76 152.3824 carnitine 8.9064 162.1124119 C7 carnitine 7.489316667 274.2014578 C3 carnitine 8.308416667 218.1387341 C16:1 LPC 7.9 494.3247 nor-psi-tropine 7.49 128.1692 tyramine 6.31 138.9131 glutamine 8.1691 147.0761915 hydroxyproline2 8.011033333 132.0655095 C9 carnitine 7.288316667 302.2328128 proline 8.228116667 116.0704812 isoleucine 7.19 132.1168 gly-gly 8.51 133.674 C2 carnitine 8.665616667 204.1229323 C4-carnitine 8.0225 232.1543997 glycine 8.0569 76.03926288 C6 carnitine 7.603983333 260.1858041 thiamine 9.83 265.1117 pro-gly 8.47 173.9233 taurine 6.208683333 126.0219023 C5 carnitine 7.810366667 246.1701171 carnosine 9.9587 227.1138826 N-acetylornithine 8.53 175.1773 C18:0 LPC 7.62 524.3716 methionine 7.174 150.0582111 tryptophan 6.649616667 205.0970508 C16:0 LPC_B 7.85 496.3419 C16:0 LPC 7.85 496.3419 C10 carnitine 7.174 316.2485693 phenylalanine 6.854933333 166.0860849 trigonelline 8.98 138.5494 alanine 7.925033333 90.05489183 C18:1 LPC_minor 7.88 522.3561 urate 4.25 169.3561 citrulline 8.490816667 176.1029636 C4-OH carnitine 8.843333333 248.1493494 C20:5 LPC 7.83 542.3225 C18:1 LPC 7.67 522.3558 C14:0 LPC 7.98 468.3891 ADMA 9.930033333 203.1502295 DOPA 7.28 198.7625 lysine 9.557816667 147.1126175 tyrosine 6.9504 182.0810849 xanthosine 4.291683333 285.0831036 NMMA3 9.518916667 189.1345849 N6-methyllysine 9.88 161.1284 SDMA 9.552383333 203.15024 imidazoleacetic acid 8.14 127.5521 C18:0 LPC_minor 7.9 524.3716 N-acetyltryptophan 2.54 247.1792 glucose 4.82 181.7653 hydroxyectoine 8.49 159.764 N6,N6,N6-trimethyllysine 11.45 189.1598 ornithine 9.513183333 133.09708 pseudouridine 4.55 245.7694 histidine 9.513183333 156.0766505 glycocholate 5.27 466.3167 allopurinol 3.49 137.4579 pyridoxamine 9.06 169.9749 kynurenic acid 5.351583333 190.0498635 C20:3 LPC_A 7.62 546.3536 xanthine 3.62 153.4669 allantoin 3.38 159.5126 alpha-glycerophosphocholine 10.57795 258.1102173 C14:0 SM 7.33 675.5442 proline-betaine 9.34 144.1188 caprylate 1.66 145.1223 pyroglutamic acid 6.51255 130.0498596 pterin 4.79 164.5634 methylguanidine 6.91 74.7122 anthranilic acid 1.901233333 138.0549273 NMMA1 9.364116667 189.1345892 N2,N2-dimethylguanosine 5.46 312.134 homoarginine 9.36 189.1346 biopterin 5.23 238.9345 N4-acetylcytidine 4.21 286.1355 C16:1 LPE 8.7 452.2781 linoleoyl ethanolamide 1.87 324.2916 diacetylspermine 1.57 287.2443 urocanic acid 4.51 139.5167 arachidoyl ethanolamide 1.87 356.3526 Acisoga 5.72 185.1284 acetaminophen 2.19 152.7568 phytosphingosine 6.32 318.3516 cotinine 4.8 177.1222 biotin 3.8 245.9551 ectoine 8.97 143.8147 acetyl-galactosamine 5.15 222.9726 C22:6 LPC 7.68 568.3428 methylthioadenosine 4.21 298.971 C12 carnitine 6.990533333 344.2798411 N-acetylleucine 2.79 174.1124 quinine 6.63 325.1918 C12:1 carnitine 7.013466667 342.2641237 choline 8.337083333 104.1078914 METABOLITES_END #END