#METABOLOMICS WORKBENCH sdasari_20150618_9777721_mwtab.txt DATATRACK_ID:328 STUDY_ID:ST000221 ANALYSIS_ID:AN000327 PROJECT_ID:PR000181 VERSION 1 CREATED_ON 2016-09-17 #PROJECT PR:PROJECT_TITLE Identification of altered metabolites in normal plasma cells, slow progression PR:PROJECT_TITLE myeloma and fast progression multiple meyloma PR:PROJECT_TYPE Untargeted LC-MS Metabolomics PR:PROJECT_SUMMARY This experiment is comparing the metabolite profiles between normal plasma PR:PROJECT_SUMMARY and clonal plasma cells from multiple myeloma patients. PR:INSTITUTE Mayo Clinic PR:DEPARTMENT Neurology PR:LAST_NAME Gonsalves PR:FIRST_NAME Wilson PR:ADDRESS 200 First Street SW, Rochester, MN 55905 PR:EMAIL Dasari.Surendra@mayo.edu PR:PHONE 507-284-0513 #STUDY ST:STUDY_TITLE Normal plasma cells,Low proliferation multiple myeloma and High proliferation ST:STUDY_TITLE myeloma cells ST:STUDY_TYPE differential metabolomics ST:STUDY_SUMMARY CD138 sorted bone marrow plasma cell were obtained from a normal patient, a ST:STUDY_SUMMARY myelow with slow proliferation and a multiple myelow with rapid proliferation. ST:INSTITUTE Mayo Clinic ST:DEPARTMENT Hematology ST:LAST_NAME Gonsalves ST:FIRST_NAME William ST:ADDRESS - ST:EMAIL Dasari.Surendra@mayo.edu ST:PHONE - ST:NUM_GROUPS 1 ST:TOTAL_SUBJECTS 1 #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]Additional sample data SUBJECT_SAMPLE_FACTORS - BM049394SC004 Cognitive Status:fast MM SUBJECT_SAMPLE_FACTORS - BM049429SC001 Cognitive Status:normal SUBJECT_SAMPLE_FACTORS - BM049411SC003 Cognitive Status:slow MM #COLLECTION CO:COLLECTION_SUMMARY Bone marrow cells were collected after fasting. Collected cells were CD138 CO:COLLECTION_SUMMARY and frozen in -80C until analysis. CO:SAMPLE_TYPE Bone marrow cells CO:COLLECTION_LOCATION Illiac crest #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY 1) Incubated cell pellets on ice for 15 min 2) Added PBS to cells and vortex SP:SAMPLEPREP_SUMMARY Sonicate for 1 min in ice bath 4) Added MeOH+ACN mixture to cells and vortex SP:SAMPLEPREP_SUMMARY Sonicated for 1 min in ice bath 6) Incubated on ice for 30 min + spin for 20 SP:SAMPLEPREP_SUMMARY at 18K RPM 7) Combined 110 ul from each sample into a pool sample (330 ul SP:SAMPLEPREP_SUMMARY Split pool into two fractions of 150 ul each (hilic & C18) 9) Split remaning SP:SAMPLEPREP_SUMMARY into 150 ul x 2 (hilic & C18) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY C18 CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Waters Acquity CH:COLUMN_NAME high-strength silica 2.1 150 mm, 1.8 m; Waters CH:CHROMATOGRAPHY_COMMENTS Metabolite separation was achieved using an Acquity UPLC system (Waters, CH:CHROMATOGRAPHY_COMMENTS MA) with both hydrophilic interaction chromatography (HILIC) (ethylene-bridged CH:CHROMATOGRAPHY_COMMENTS 2.1150 mm, 1.7 mm; Waters) and reversed-phase liquid chromatography C18 (RPLC) CH:CHROMATOGRAPHY_COMMENTS silica 2.1150 mm, 1.8 m; Waters). For each column, the run time was 20 min at a CH:CHROMATOGRAPHY_COMMENTS rate of 400 L/min. Reverse-phase chromatography was performed using 99% solvent CH:CHROMATOGRAPHY_COMMENTS (5 mmol/L NH4 acetate, 0.1% formic acid, and 1% acetonitrile) to 100% solvent B CH:CHROMATOGRAPHY_COMMENTS acetonitrile with 0.1% formic acid). The gradient was 0 min, 0% B; 1 min, 0% B; CH:CHROMATOGRAPHY_COMMENTS min, 5% B; 13.0 min, 100% B; 16 min, 100% B; 16.5 min, 0% B; and 20 min, 0% B. CH:CHROMATOGRAPHY_COMMENTS hydrophilic interaction chromatography gradient was as follows: 0 min, 100% B; CH:CHROMATOGRAPHY_COMMENTS min, 100% B; 5 min, 90% B; 13.0 min, 0% B; 16 min, 0% B; 16.5 min, 100% B; and CH:CHROMATOGRAPHY_COMMENTS min, 100% B. The injection volume of each sample was 5 L and column was CH:CHROMATOGRAPHY_COMMENTS at 50C. #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Agilent 6220 TOF MS:INSTRUMENT_TYPE TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE MS:MS_COMMENTS C18-PESI (+ve ESI) A 6220 ToF-MS (Agilent Technologies) was operated in both MS:MS_COMMENTS and negative electrospray ionization (ESI) modes using a scan range of 50?1,200 MS:MS_COMMENTS The mass accuracy and mass resolution were 5 parts per million (ppm) and 20,000 MS:MS_COMMENTS respectively. The instrument settings were as follows: nebulizer gas MS:MS_COMMENTS 325°C, capillary voltage 3.5 kV, capillary temperature 300°C, fragmentor MS:MS_COMMENTS 150 V, skimmer voltage 58 V, octapole voltage 250 V, cycle time 0.5 s, and run MS:MS_COMMENTS 15.0 min. MS:MS_COMMENTS Positive C18 #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS Peak area MS_METABOLITE_DATA_START Samples BM049394SC004 BM049429SC001 BM049411SC003 Factors Cognitive Status:fast MM Cognitive Status:normal Cognitive Status:slow MM 1-[(2_5-Dimethylphenyl)azo]-2-naphthalenol 1374.7204 2952.1901 1588.3962 1_3-Octadiene 112.1515 172.2204 4975.7527 2_6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 11.0775 17.3954 26.7178 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b_9a-dihydroxy-4Z_10(14)-oplopadien-3-one 213.9309 316.0879 432.5860 (2R*_3R*)-1_2_3-Butanetriol 29729.5651 9874.3752 12666.6493 3-(4-Methyl-3-pentenyl)thiophene 256.7784 558.7107 203.8728 5-Aminoimidazole 9.6304 20.2975 21.9565 8_8-Diethoxy-2_6-dimethyl-2-octanol 17647.8143 25501.9069 8566.3258 Behenoylglycine 17226.2277 1174.3628 1009.8795 Citicoline 1023.9818 130.5195 707.8941 Creatinine 3933.6693 12967.3055 6084.4416 dapsone hydroxylamine 149.2356 270.4440 327.8178 erythro-6_8-Pentacosanediol 1238.8746 750.3011 575.3694 Erythrodiol 3-decanoate 5098.4696 1070.4525 1159.8243 Feruloylcholine 707.7315 113.8681 103.7829 Finasteride 153.2332 119.7754 46.9023 Heterophylliin F 8492.2369 548.2219 583.5733 Hypusine 920.6675 1410.7083 1956.4397 Leonuriside A 29.0390 59.6369 50.1344 LysoPC(16:0) 6171.6385 13152.3023 8588.1831 N-Heptane 347.1585 0.0000 286.9481 Octadecanamide 1436.2841 67.1916 37.9769 Pheniramine 562.5140 1384.4600 653.1684 Phosphite 92.3676 317.4915 127.0230 Phosphoric acid 877.8574 1999.9622 1714.1029 Polysorbate 60 362.4946 2427.7091 104.9135 Spermidine 38990.5865 6731.3870 18780.2143 Spermine 23.1878 40.6713 663.1686 S-Phenylmercapturic acid 412.5647 62.6402 81.1023 Taurine 318.4182 299.3381 102.4179 Thymidine 3^_5^-cyclic monophosphate 275.4352 500.0519 872.3996 Triacetin 4609.7698 10183.9252 31775.3188 Zapotidine 35.4291 708.8416 88.9591 0.95_118.0865m/z 50562.98597 22384.19652 5273.81001 10.35_314.2451n 27401.11766 23993.75114 5504.001474 0.95_104.1071m/z 33600.08352 14930.57293 9141.927616 1.36_137.1077m/z 411.367883 0 0 10.43_191.1797m/z 9742.737327 7796.613287 420.2857267 0.96_203.0530m/z 1197.472221 22567.56333 6069.122655 18.84_807.5776n 475864.5193 70583.98984 185972.1259 10.35_191.1791m/z 7284.704876 5899.9141 310.0265334 2.14_123.0554m/z 32083.70083 10595.29362 37457.21783 0.94_198.0974m/z 763.0209111 5597.301953 2161.412168 0.93_317.0560m/z 2306.915233 10227.08342 9265.686094 1.36_136.0387n 26508.22524 3749.863643 8124.858163 0.93_292.0728n 396.9262801 6306.55525 379.4905073 10.43_314.2447n 37280.70242 30878.5368 3779.097428 15.82_886.5603n 128549.6264 47369.32427 14607.29257 18.89_724.5247m/z 18905.88458 9459.339636 2738.704123 10.37_198.1854m/z 4563.936948 9565.160171 5337.960764 7.13_205.0813m/z 535.8738918 2582.696081 1064.514774 0.90_175.1192m/z 7343.382409 3388.778371 4085.673223 16.81_806.5707m/z 72060.1915 8334.461677 21971.124 18.81_750.5429m/z 33219.57598 11849.10111 3145.71056 10.34_270.2196n 15667.6806 14940.16224 2753.109221 0.95_179.0799n 406.5747425 2797.200509 1035.461703 2.96_90.0319n 912.9050642 3313.934473 1764.603205 0.92_339.0379m/z 688.9797617 2245.751579 2198.293897 9.95_242.2842m/z 6944.620894 1993.438876 563.5113989 7.00_205.0809m/z 879.8570463 3949.49087 1719.247572 19.13_834.6024m/z 69981.07502 3897.572339 24465.33917 7.75_269.1390m/z 927.2289732 2694.150061 354.4681271 11.38_267.1725m/z 6672.967846 11330.88373 5291.859677 0.92_245.1750n 1966.518164 519.8738133 751.0776376 10.34_297.2415m/z 2462.124387 2278.790763 796.0871099 10.09_414.2055n 32831.26355 62139.54316 49185.98826 0.96_247.0610m/z 52.61003497 1255.060185 367.5200693 0.92_188.1760m/z 2281.503773 551.4147024 456.2148397 4.41_247.1451m/z 1248.265632 412.7576012 753.8479333 11.09_528.3121m/z 1909.086358 1515.236066 373.3233765 0.99_560.0793m/z 719.848153 221.0304724 1084.808686 10.61_337.2347m/z 3625.630809 3603.061506 1843.652212 12.83_724.3781m/z 1104.207893 1020.903445 363.0032675 10.16_250.1201m/z 599.7016169 3765.595935 1586.744897 1.05_365.1055m/z 73.08712741 140.1880066 1267.549987 12.45_524.3706m/z 3162.706782 5860.16767 4539.152518 10.86_501.2869n 2118.048302 3267.25223 974.7858316 12.29_428.3716m/z 11023.9023 282.0392762 190.7178413 13.50_689.4948m/z 53097.59741 4834.37855 4964.519043 14.22_703.5109m/z 54827.08127 9661.174966 10530.32332 3.39_397.1245m/z 305.6391247 525.2312866 178.4798727 10.80_526.2932m/z 2747.013096 1357.449757 933.3458101 0.97_145.0472m/z 190.0353203 1656.111462 539.3349531 1.59_89.0600m/z 1955.928658 679.4976565 823.1687769 17.56_810.5083m/z 876.5143051 91.83084906 108.300834 11.63_530.3249m/z 938.0165142 1164.348325 364.5675193 1.34_244.0932m/z 3007.710264 60.48732264 68.43391109 1.18_349.0559m/z 1233.353895 78.93011119 95.0863924 0.90_133.0373n 290.3150165 337.6602825 619.254409 13.63_1052.7696m/z 2742.005218 204.9863878 330.9428223 8.69_366.2615m/z 1321.551295 1464.949313 807.2258055 11.57_480.3098m/z 222.6017521 685.9223797 122.9491741 18.40_750.5431m/z 5896.889419 1637.072885 913.0464204 1.10_242.0886m/z 264.0295848 1111.335721 364.8871435 1.29_348.0701m/z 1674.432278 721.3366979 882.8664772 0.96_293.0988m/z 12.57970657 7738.262111 188.0879754 13.96_392.3715m/z 2563.006951 389.7019381 278.87094 10.60_333.2769m/z 693.4352705 725.7603772 310.3281613 13.67_964.7177m/z 4135.850664 665.2890722 826.3822499 1.58_159.0265m/z 712.2401029 252.877441 376.7471875 12.01_550.3509m/z 588.7528401 118.8521989 281.2472033 12.16_402.3571m/z 22707.10299 3017.977194 3288.705189 1.30_162.0762m/z 570.3699603 43.61082939 82.42990328 1.03_244.0819m/z 854.7667306 222.6077245 207.8531335 11.14_570.3555m/z 1390.05324 502.308777 430.13093 11.62_522.3556m/z 2386.587538 1604.573515 1309.078578 16.56_806.5720m/z 12011.92293 1790.810455 2513.05896 12.20_496.4155m/z 1038.362018 275.0711552 335.4375614 17.28_788.5431m/z 13401.30093 7854.5974 3264.016922 1.05_325.0456m/z 489.5012322 124.2508757 68.46835284 18.64_756.5549m/z 36478.27706 9396.477277 7431.148104 0.96_61.0396m/z 20.2745932 200.5111046 83.35041832 10.55_353.0801m/z 303.7645826 520.5756121 702.0929234 17.23_780.5575m/z 37568.84525 19507.44354 25824.38687 1.06_247.0431m/z 846.5033115 2146.451749 1135.546778 0.86_304.8283m/z 377.982838 734.6571521 687.6791897 10.85_568.3403m/z 1520.197388 117.5192495 467.7116089 0.86_205.1546m/z 416.0127364 29.73853728 267.474441 0.97_219.0277m/z 88.22430792 419.1811727 70.69066191 0.96_122.0266m/z 183.1906579 0.977251233 0.061366633 1.07_399.1445m/z 340.8677542 31.29339794 231.458136 13.13_371.1020m/z 8390.454628 14830.51525 19716.64268 1.59_146.1176m/z 103.0320786 268.8798979 212.9106528 1.59_173.0604m/z 773.3232806 209.870664 292.3896382 0.99_173.0422m/z 109.8377819 242.4391781 255.6346465 18.49_951.2804m/z 1082.900294 2366.244454 4441.593165 0.81_248.0907m/z 378.1224089 40.94035069 95.2865087 18.48_924.2702m/z 21967.15439 35944.84411 58359.93089 13.62_669.2209m/z 1363.714013 2773.539424 4294.995752 14.21_729.2240m/z 3077.582535 5164.451601 7840.498642 13.13_581.1854m/z 1093.097725 1747.097018 2475.396627 13.12_595.2023m/z 631.4221889 1228.745634 1582.544714 10.09_119.0856m/z 81.29566469 180.1117439 82.67896916 12.96_591.2474m/z 41.14579897 964.7554399 0 0.91_147.0771m/z 562.9665112 1676.682151 560.4138737 12.58_281.0536m/z 132.4453768 243.6965342 215.8466489 14.23_394.3172m/z 99.74026241 205.8297429 205.2391672 15.23_1072.3091m/z 12121.17124 18135.88941 18842.04848 18.40_365.1585m/z 124.2444165 150.0789906 181.7355447 16.63_365.1602m/z 43.23544919 97.48787895 46.78933737 7.79_274.0861m/z 89.59614942 217.8389225 120.7779061 10.09_535.2556m/z 194.3037906 323.789367 136.7364286 1.59_192.1590m/z 139.5645075 305.7334855 192.7556681 0.93_183.0868m/z 0 477.1301057 130.3741286 11.40_445.1373m/z 173.6339085 323.9763423 543.1945066 1.45_192.1597m/z 136.1943109 270.7520752 161.0450103 16.81_735.5710m/z 12224.34669 52285.34984 10507.15716 6.19_452.2076m/z 100.8487642 194.7371508 244.0348398 13.41_744.5860m/z 2523.683476 18324.89847 865.4402301 11.07_602.4430m/z 171.0111997 334.8136404 312.6320006 14.85_173.0996m/z 142.4265411 189.7980568 203.8704607 15.66_125.0825m/z 154.9843973 370.3276577 183.2691672 14.43_790.5618m/z 756.2080219 1277.879251 832.0264754 12.02_594.3773m/z 511.6404698 902.5097896 908.098887 12.06_139.0578m/z 10.6074509 16.32791998 17.4883671 17.48_429.2503m/z 170.9029764 297.8674594 226.1261693 15.05_337.2373m/z 164.0871157 426.1036153 248.8234996 9.67_415.2135m/z 82.81972064 167.7468254 161.0971108 10.34_158.1293m/z 22.27945293 13.74326021 46.67529626 17.15_363.1534m/z 17.97498032 79.74562148 55.34847213 19.26_365.1495m/z 19.92310515 24.49716506 33.19377621 16.90_734.5688m/z 49213.22287 154251.921 55348.77471 18.31_365.1506m/z 20.50752177 33.32497806 39.22336978 17.30_190.1562m/z 71.80797819 180.9702018 69.73603294 17.99_429.2436m/z 37.97045461 63.97121797 67.77648411 12.57_521.1861m/z 164.5585414 277.5552397 306.7544882 14.85_182.0905m/z 103.2087911 123.2448305 96.20568896 13.40_832.5805m/z 944.60702 2476.663797 602.8913353 13.69_724.6039n 1137.738714 6200.008068 680.6357892 13.69_267.2675m/z 13.04119702 15.47671716 18.24652394 13.40_761.5941n 21985.74224 77617.827 11605.32714 9.24_279.0984m/z 8.030066129 11.4176768 15.02882386 19.81_365.1596m/z 81.6764477 371.6988741 103.4933531 16.95_283.2053m/z 80.18500256 182.212433 190.2223377 1.30_200.9794m/z 23.06862696 47.40770149 24.5444962 19.78_180.1105m/z 154.7337188 297.9067617 131.6930035 10.39_628.1858m/z 132.1251285 183.2423775 34.32184452 17.49_365.1498m/z 20.64240796 33.42312152 42.62628786 17.77_155.1173m/z 135.2747035 182.682393 446.444655 5.69_127.0750m/z 35.89567751 35.93963005 98.8062564 17.24_337.2364m/z 201.1270772 271.8402006 622.8648317 13.40_836.6160m/z 1393.632505 3621.760707 179.0774817 18.28_365.1495m/z 15.6477703 70.42629745 43.83901943 15.67_365.1488m/z 10.18181646 29.58844346 12.17754951 16.21_365.1507m/z 51.33968091 252.3456296 118.4489297 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name moverz_quant ri ri_type pubchem_id inchi_key kegg_id other_id other_id_type 1-[(2,5-Dimethylphenyl)azo]-2-naphthalenol 294.1608211 7.924666667 Mayo_RI HMDB32889 MAYO_ID 1,3-Octadiene 111.1170752 5.2281 Mayo_RI HMDB40966 MAYO_ID 2,6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 201.1101186 11.09413333 Mayo_RI HMDB11657 MAYO_ID 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b,9a-dihydroxy-4Z,10(14)-oplopadien-3-one 429.265055 16.91038333 Mayo_RI HMDB34064 MAYO_ID (2R*,3R*)-1,2,3-Butanetriol 124.0968492 1.593983333 Mayo_RI HMDB34778 MAYO_ID 3-(4-Methyl-3-pentenyl)thiophene 230.0972736 1.054683333 Mayo_RI HMDB38183 MAYO_ID 5-Aminoimidazole 125.0823941 18.08026667 Mayo_RI HMDB03929 MAYO_ID 8,8-Diethoxy-2,6-dimethyl-2-octanol 247.2265371 11.71641667 Mayo_RI HMDB34557 MAYO_ID Behenoylglycine 398.3637234 12.42996667 Mayo_RI HMDB13219 MAYO_ID Citicoline 489.1148661 0.946816667 Mayo_RI HMDB01413 MAYO_ID Creatinine 114.0666887 1.021483333 Mayo_RI HMDB00562 MAYO_ID dapsone hydroxylamine 529.1223625 12.57931667 Mayo_RI HMDB60984 MAYO_ID erythro-6,8-Pentacosanediol 429.3680894 15.67411667 Mayo_RI HMDB41075 MAYO_ID Erythrodiol 3-decanoate 629.5474603 16.60338333 Mayo_RI HMDB34510 MAYO_ID Feruloylcholine 298.187789 0.83895 Mayo_RI HMDB32800 MAYO_ID Finasteride 762.5920298 17.7235 Mayo_RI HMDB01984 MAYO_ID Heterophylliin F 539.0507391 13.41731667 Mayo_RI HMDB32720 MAYO_ID Hypusine 484.3836919 11.70811667 Mayo_RI HMDB11140 MAYO_ID Leonuriside A 365.1450989 19.80608333 Mayo_RI HMDB31721 MAYO_ID LysoPC(16:0) 496.3394675 11.57536667 Mayo_RI HMDB10382 MAYO_ID N-Heptane 123.114316 2.1416 Mayo_RI HMDB31447 MAYO_ID Octadecanamide 325.3209515 11.68323333 Mayo_RI HMDB34146 MAYO_ID Pheniramine 304.1792821 9.268783333 Mayo_RI HMDB15557 MAYO_ID Phosphite 180.9061553 0.86385 Mayo_RI HMDB01443 MAYO_ID Phosphoric acid 120.9659798 0.85555 Mayo_RI HMDB02142 MAYO_ID Polysorbate 60 452.3222132 11.53388333 Mayo_RI HMDB37183 MAYO_ID Spermidine 146.165281 0.789166667 Mayo_RI HMDB01257 MAYO_ID Spermine 203.2233008 0.83895 Mayo_RI HMDB01256 MAYO_ID S-Phenylmercapturic acid 262.0507417 0.905333333 Mayo_RI HMDB42011 MAYO_ID Taurine 126.0217584 0.905333333 Mayo_RI HMDB00251 MAYO_ID Thymidine 3',5'-cyclic monophosphate 650.1249159 13.61645 Mayo_RI HMDB01570 MAYO_ID Triacetin 236.1136792 6.406283333 Mayo_RI HMDB29592 MAYO_ID Zapotidine 231.0678853 0.938516667 Mayo_RI HMDB30383 MAYO_ID 0.95_118.0865m/z 118.0864707 0.946816667 10.35_314.2451n 332.2789295 10.3474 0.95_104.1071m/z 104.1070579 0.946816667 1.36_137.1077m/z 137.1076552 1.361666667 10.43_191.1797m/z 191.1796662 10.43036667 0.96_203.0530m/z 203.0530199 0.963416667 18.84_807.5776n 808.5848943 18.8436 10.35_191.1791m/z 191.1791354 10.3474 2.14_123.0554m/z 123.0553923 2.1416 0.94_198.0974m/z 198.0974238 0.938516667 0.93_317.0560m/z 317.0559687 0.930216667 1.36_136.0387n 137.0459614 1.361666667 0.93_292.0728n 315.0797643 0.930216667 10.43_314.2447n 332.2785322 10.43036667 15.82_886.5603n 909.5465178 15.81516667 18.89_724.5247m/z 724.5246953 18.88508333 10.37_198.1854m/z 198.1854394 10.3723 7.13_205.0813m/z 205.0812982 7.128116667 0.90_175.1192m/z 175.1192134 0.897033333 16.81_806.5707m/z 806.5706933 16.81081667 18.81_750.5429m/z 750.542945 18.8104 10.34_270.2196n 293.2087751 10.3391 0.95_179.0799n 180.0872132 0.946816667 2.96_90.0319n 198.0881418 2.963 0.92_339.0379m/z 339.0378806 0.921916667 9.95_242.2842m/z 242.2841599 9.94915 7.00_205.0809m/z 205.0808563 7.003666667 19.13_834.6024m/z 834.6024399 19.134 7.75_269.1390m/z 269.1390279 7.750416667 11.38_267.1725m/z 267.1724689 11.37623333 0.92_245.1750n 246.1813242 0.921916667 10.34_297.2415m/z 297.2415114 10.3391 10.09_414.2055n 432.2392869 10.0902 0.96_247.0610m/z 247.0609713 0.963416667 0.92_188.1760m/z 188.1759505 0.921916667 4.41_247.1451m/z 247.1451047 4.406683333 11.09_528.3121m/z 528.3120984 11.08583333 0.99_560.0793m/z 560.0793038 0.9883 10.61_337.2347m/z 337.2346931 10.61291667 12.83_724.3781m/z 724.3780603 12.82821667 10.16_250.1201m/z 250.1201325 10.15656667 1.05_365.1055m/z 365.105499 1.054683333 12.45_524.3706m/z 524.3706347 12.44656667 10.86_501.2869n 502.2941284 10.86181667 12.29_428.3716m/z 428.3715911 12.28891667 13.50_689.4948m/z 689.4947705 13.50028333 14.22_703.5109m/z 703.5108905 14.22213333 3.39_397.1245m/z 397.1244756 3.38615 10.80_526.2932m/z 526.2932061 10.79545 0.97_145.0472m/z 145.0472086 0.9717 1.59_89.0600m/z 89.05996317 1.593983333 17.56_810.5083m/z 810.5082949 17.55755 11.63_530.3249m/z 530.3249347 11.63345 1.34_244.0932m/z 244.093226 1.336783333 1.18_349.0559m/z 349.0559038 1.179133333 0.90_133.0373n 134.0446179 0.897033333 13.63_1052.7696m/z 1052.769572 13.63303333 8.69_366.2615m/z 366.2614805 8.687983333 11.57_480.3098m/z 480.3097526 11.56706667 18.40_750.5431m/z 750.5430767 18.39555 1.10_242.0886m/z 242.0885836 1.096166667 1.29_348.0701m/z 348.0701202 1.287 0.96_293.0988m/z 293.0987923 0.955116667 13.96_392.3715m/z 392.3714981 13.96491667 10.60_333.2769m/z 333.2769049 10.60461667 13.67_964.7177m/z 964.7176835 13.67451667 1.58_159.0265m/z 159.0264893 1.5774 12.01_550.3509m/z 550.3509412 12.00681667 12.16_402.3571m/z 402.3571483 12.16446667 1.30_162.0762m/z 162.0762161 1.2953 1.03_244.0819m/z 244.0819068 1.029783333 11.14_570.3555m/z 570.3555474 11.13561667 11.62_522.3556m/z 522.3556148 11.61685 16.56_806.5720m/z 806.5720139 16.5619 12.20_496.4155m/z 496.4154776 12.19765 17.28_788.5431m/z 788.5431172 17.28375 1.05_325.0456m/z 325.0456093 1.046383333 18.64_756.5549m/z 756.5549384 18.64446667 0.96_61.0396m/z 61.03962572 0.955116667 10.55_353.0801m/z 353.0801366 10.55483333 17.23_780.5575m/z 780.557485 17.23395 1.06_247.0431m/z 247.0430999 1.062966667 0.86_304.8283m/z 304.8282681 0.86385 10.85_568.3403m/z 568.3403324 10.84523333 0.86_205.1546m/z 205.1546155 0.86385 0.97_219.0277m/z 219.0277029 0.9717 0.96_122.0266m/z 122.0265642 0.955116667 1.07_399.1445m/z 399.1444531 1.071266667 13.13_371.1020m/z 371.1020355 13.12691667 1.59_146.1176m/z 146.1175887 1.593983333 1.59_173.0604m/z 173.0604182 1.593983333 0.99_173.0422m/z 173.0422115 0.9883 18.49_951.2804m/z 951.2803705 18.48681667 0.81_248.0907m/z 248.0906552 0.805766667 18.48_924.2702m/z 924.2702421 18.47851667 13.62_669.2209m/z 669.220919 13.61645 14.21_729.2240m/z 729.2240406 14.20553333 13.13_581.1854m/z 581.185419 13.12691667 13.12_595.2023m/z 595.20232 13.11861667 10.09_119.0856m/z 119.0855853 10.0902 12.96_591.2474m/z 591.2474389 12.96098333 0.91_147.0771m/z 147.0770811 0.905333333 12.58_281.0536m/z 281.0536218 12.57931667 14.23_394.3172m/z 394.3172338 14.23043333 15.23_1072.3091m/z 1072.309147 15.22608333 18.40_365.1585m/z 365.15848 18.39555 16.63_365.1602m/z 365.1601894 16.62828333 7.79_274.0861m/z 274.0860878 7.791916667 10.09_535.2556m/z 535.2555726 10.0902 1.59_192.1590m/z 192.1590257 1.593983333 0.93_183.0868m/z 183.0867613 0.930216667 11.40_445.1373m/z 445.1372552 11.40113333 1.45_192.1597m/z 192.1596834 1.452933333 16.81_735.5710m/z 735.5710142 16.81081667 6.19_452.2076m/z 452.2075661 6.19055 13.41_744.5860m/z 744.5859673 13.40901667 11.07_602.4430m/z 602.4429573 11.06925 14.85_173.0996m/z 173.0995962 14.85271667 15.66_125.0825m/z 125.0825456 15.65751667 14.43_790.5618m/z 790.5618004 14.42956667 12.02_594.3773m/z 594.3773325 12.02341667 12.06_139.0578m/z 139.0577856 12.0566 17.48_429.2503m/z 429.2502632 17.48288333 15.05_337.2373m/z 337.237282 15.05183333 9.67_415.2135m/z 415.2134847 9.66705 10.34_158.1293m/z 158.1293153 10.3391 17.15_363.1534m/z 363.1533819 17.151 19.26_365.1495m/z 365.1494658 19.25845 16.90_734.5688m/z 734.5687993 16.90208333 18.31_365.1506m/z 365.1506252 18.31258333 17.30_190.1562m/z 190.1562195 17.30035 17.99_429.2436m/z 429.2435643 17.989 12.57_521.1861m/z 521.1861102 12.57101667 14.85_182.0905m/z 182.0904827 14.85271667 13.40_832.5805m/z 832.580478 13.40071667 13.69_724.6039n 742.637716 13.69111667 13.69_267.2675m/z 267.2675012 13.69111667 13.40_761.5941n 784.5832772 13.40071667 9.24_279.0984m/z 279.0983675 9.2356 19.81_365.1596m/z 365.1595965 19.81438333 16.95_283.2053m/z 283.2052904 16.95186667 1.30_200.9794m/z 200.9794412 1.303583333 19.78_180.1105m/z 180.1105079 19.7812 10.39_628.1858m/z 628.1858047 10.38888333 17.49_365.1498m/z 365.1497924 17.49116667 17.77_155.1173m/z 155.1173231 17.77326667 5.69_127.0750m/z 127.0750177 5.692733333 17.24_337.2364m/z 337.2364468 17.24226667 13.40_836.6160m/z 836.6160319 13.40071667 18.28_365.1495m/z 365.1495358 18.2794 15.67_365.1488m/z 365.1487988 15.67411667 16.21_365.1507m/z 365.1507435 16.20513333 1-[(2_5-Dimethylphenyl)azo]-2-naphthalenol 1_3-Octadiene 2_6-Diamino-4-hydroxy-5-N-methylformamidopyrimidine 2-Angeloyl-9-(3-methyl-2E-pentenoyl)-2b_9a-dihydroxy-4Z_10(14)-oplopadien-3-one (2R*_3R*)-1_2_3-Butanetriol 8_8-Diethoxy-2_6-dimethyl-2-octanol erythro-6_8-Pentacosanediol Thymidine 3^_5^-cyclic monophosphate METABOLITES_END #END