#METABOLOMICS WORKBENCH araskind_20170619_133932 DATATRACK_ID:1024 STUDY_ID:ST000722 ANALYSIS_ID:AN001132 PROJECT_ID:PR000519 VERSION 1 CREATED_ON July 2, 2017, 9:37 pm #PROJECT PR:PROJECT_TITLE Metabolomics of Diapause PR:PROJECT_TYPE MS analysis PR:PROJECT_SUMMARY Comparing the metabolome/lipidome profiles of diapausing and non-diapausing PR:PROJECT_SUMMARY aedes albopictus eggs PR:INSTITUTE Georgetown University PR:DEPARTMENT Department of Biology PR:LABORATORY Armbruster Lab PR:LAST_NAME Armbruster PR:FIRST_NAME Peter PR:ADDRESS Washington, D.C. PR:EMAIL paa9@georgetown.edu PR:PHONE 202-687-2567 #STUDY ST:STUDY_TITLE Metabolomics of Diapause in Aedes albopictus ST:STUDY_TYPE MS analysis ST:STUDY_SUMMARY Replicate populations of Aedes albopictus were reared under diapause-inducing ST:STUDY_SUMMARY short day photoperiod (8h light: 16h dark) and diapause-averting long day ST:STUDY_SUMMARY photoperiod (16h light:8h dark). Eggs were collected from each replicate and ST:STUDY_SUMMARY snap-frozen 11d post-oviposition. We hope to characterize the metabolomic and ST:STUDY_SUMMARY lipidomic profiles of diapausing eggs relative to non-diapause eggs. ST:INSTITUTE University of Michigan ST:DEPARTMENT Biomedical Research Core Facilities ST:LABORATORY Metabolomics core ST:LAST_NAME Kachman ST:FIRST_NAME Maureen ST:ADDRESS 6300 Brehm Tower, 1000 Wall Street, Ann Arbor, MI 48105-5714 ST:EMAIL mkachman@med.umich.edu ST:PHONE (734) 232-8175 ST:NUM_GROUPS 2 ST:TOTAL_SUBJECTS 16 #SUBJECT SU:SUBJECT_TYPE Insect SU:SUBJECT_SPECIES Aedes albopictus SU:TAXONOMY_ID 7160 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS SU0016263 S00026036 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016264 S00026037 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016265 S00026038 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016266 S00026039 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016267 S00026040 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016268 S00026041 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016269 S00026042 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016270 S00026043 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016271 S00026044 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016272 S00026045 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016273 S00026046 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016274 S00026047 Diapause:Diapause SUBJECT_SAMPLE_FACTORS SU0016275 S00026048 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016276 S00026049 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016277 S00026050 Diapause:Non-Diapause SUBJECT_SAMPLE_FACTORS SU0016278 S00026051 Diapause:Non-Diapause #COLLECTION CO:COLLECTION_SUMMARY - #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY - SP:SAMPLEPREP_PROTOCOL_FILENAME A003 - Untargeted Metabolomics.pdf #CHROMATOGRAPHY CH:CHROMATOGRAPHY_TYPE Reversed phase MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF CH:COLUMN_NAME Waters Acquity HSS T3 (50 x 2.1mm, 1.8um) #ANALYSIS AN:ANALYSIS_TYPE MS AN:ANALYSIS_PROTOCOL_FILE A004 - Shotgun Lipidomics.pdf #MS MS:MS_COMMENTS - MS:INSTRUMENT_NAME ABI Sciex 5600+ TripleTOF MS:INSTRUMENT_TYPE Triple TOF MS:MS_TYPE ESI MS:ION_MODE POSITIVE #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area normalized MS_METABOLITE_DATA_START Samples S00026036 S00026037 S00026038 S00026039 S00026040 S00026041 S00026042 S00026043 Factors Diapause:Diapause Diapause:Diapause Diapause:Diapause Diapause:Diapause Diapause:Non-Diapause Diapause:Non-Diapause Diapause:Non-Diapause Diapause:Non-Diapause CE(16:1); [M+NH4]+@10.67 54225.40518 34344.84593 28861.70202 21226.12068 52286.41229 32185.97097 29085.26487 23453.11031 CE(18:1); [M+NH4]+@10.90 118579.3117 82569.202 80315.65256 85474.61981 94618.54063 110067.3424 84314.39046 59912.49644 CE(18:2); [M+NH4]+@10.68 115314.8277 107608.227 98844.66577 113158.058 117939.7185 138829.3636 111951.0704 100503.7816 CE(18:3); [M+NH4]+@10.45 6920.256293 4658.162841 7450.028078 4944.904564 4448.606998 10277.79569 4758.524391 4497.902493 CE(20:4); [M+NH4]+@11.31 1719.133571 286.6207791 1673.203444 63.38838954 5855.100183 306.3691749 3874.380597 74.6336049 CE(20:5); [M+NH4]+@10.33 3140.518215 122.0651631 3627.073711 3318.44865 6531.797932 692.2452366 6747.212973 5202.123183 CE(22:6); [M+NH4]+@10.47 355.7968835 411.243405 1.675579928 617.9074877 4804.168615 39.0236682 827.1071476 733.0822047 DG 26:1; [M+NH4]+@5.56 6827.251721 7452.078841 5978.608401 8159.199435 8834.446692 7268.736894 10290.55589 4445.28145 DG 28:1; [M+NH4]+@6.25 91353.35612 74731.85294 57192.86415 75078.223 44985.63034 56728.97458 44733.29223 42527.39145 DG 28:2; [M+NH4]+@5.74 37845.57162 40100.53669 27551.31493 31672.69526 41346.57446 36833.98391 34656.40182 18480.52964 DG 30:0; [M+NH4]+@7.39 27137.9546 33799.55419 30406.52228 26619.65047 22890.91466 14224.39051 15506.01824 14181.76997 DG 30:1; [M+NH4]+@6.88 190645.7774 140735.8672 137119.2701 106927.0428 109496.4926 127165.4101 87014.50965 73774.07798 DG 30:2; [M+NH4]+@6.39 353189.0612 287516.9413 241742.6519 224805.0295 230214.2392 199461.596 191690.12 116012.7058 DG 31:1; [M+NH4]+@7.13 20253.51585 23295.74787 17047.11346 16642.15129 15795.61066 16824.44708 11548.33423 7853.023062 DG 31:2; [M+NH4]+@6.72 11589.59172 11315.82144 8988.553118 14425.73131 7622.687743 8477.876237 6319.799563 4156.457852 DG 32:0; [M+NH4]+@7.93 66954.47477 78249.91479 75390.90552 94688.9074 65254.87012 68970.68698 81923.09579 86333.14614 DG 32:1; [M+NH4]+@7.44 1854181.934 1780902.233 1585718.666 1503555.648 1329078.147 1431513.564 1089053.972 1003324.226 DG 32:2; [M+NH4]+@7.11 2651555.496 1936231.876 2163529.005 1514262.794 1585378.446 1434608.833 1249011.475 1086398.358 DG 32:3; [M+NH4]+@6.62 166618.6041 173617.3234 115435.2792 167599.4164 125718.4948 117394.6651 104852.8228 67105.33469 DG 33:1; [M+NH4]+@7.67 65497.39179 66017.20724 60797.51598 35339.95427 64152.81864 47901.29834 32918.35961 21862.78188 DG 33:2; [M+NH4]+@7.32 44776.87646 38022.70965 37298.26126 32312.16843 36783.37406 24449.59236 20594.84866 19944.05536 DG 34:0; [M+NH4]+@8.40 57742.73015 47947.29975 45653.40896 35853.96184 44113.74295 42022.23046 35361.31724 37027.8779 DG 34:2; [M+NH4]+@7.58 8594309.249 7406400.518 7809026.511 7020117.101 6058428.678 5611207.158 5123332.136 4681624.34 DG 34:3; [M+NH4]+@7.18 1281989.003 1202068.783 1015110.918 1014681.925 886387.6166 811388.1171 629859.4748 462115.7915 DG 34:4; [M+NH4]+@6.80 55254.2926 69700.33992 44540.24961 53896.77564 48287.76939 39371.46329 34519.76732 29896.7679 DG 34:5; [M+NH4]+@6.51 16058.21743 9813.355976 11442.75872 15078.56751 11978.55987 14275.60297 5777.744738 6525.75169 DG 35:1; [M+NH4]+@8.20 22674.77064 23530.79801 25203.26545 21892.48303 18463.97025 30008.36877 15836.23204 20761.00849 DG 35:2; [M+NH4]+@7.85 36316.35986 37637.79559 36130.71289 34537.65604 26861.64558 26722.76622 17387.19744 13109.67319 DG 35:3; [M+NH4]+@7.45 4269.919413 9680.437428 8042.634956 10256.366 7963.342705 6762.077269 10135.18743 3543.709807 DG 36:0; [M+NH4]+@8.86 15355.17798 18714.19856 21251.81419 18068.33813 18014.03476 25140.3361 20687.25844 19915.91606 DG 36:1; [M+NH4]+@8.46 323695.6324 309328.3399 351174.2354 319180.9133 331465.6851 327556.1267 341128.8683 315994.2504 DG 36:2; [M+NH4]+@8.10 1997256.393 1737537.119 2266005.968 2055138.771 1809875.508 1863324.804 1968260.771 1763070.608 DG 36:3; [M+NH4]+@7.67 1052855.715 1097999.925 1295104.631 1376467.676 1008426.602 956034.6413 1101885.963 868285.2542 DG 36:4; [M+NH4]+@7.38 319479.7903 275442.5774 241657.1894 252713.438 285925.2572 216246.6926 148703.4205 116358.4544 DG 36:5; [M+NH4]+@7.02 132160.1482 122764.1392 98956.07561 93735.1464 86667.22959 102344.8005 74890.14186 64637.17441 DG 36:6; [M+NH4]+@6.73 58968.53319 48964.93318 56764.96687 48139.2293 38849.66961 43176.70336 30133.22043 28544.61045 DG 37:1; [M+NH4]+@8.68 5162.770745 5280.418082 9530.874617 9684.483925 7607.057293 5936.152423 9399.004814 4646.818364 DG 38:1; [M+NH4]+@8.90 68221.19018 66508.44421 70743.25712 85062.41096 83494.80823 87361.37466 71817.72779 74664.22579 DG 38:2; [M+NH4]+@8.56 65365.06665 61880.08434 51521.87896 50538.65061 69019.89853 59917.47496 34230.88204 26274.34245 DG 38:4; [M+NH4]+@7.98 27186.7047 44755.29181 25351.63838 16224.12735 38120.60717 22884.17587 39360.29436 21834.66183 DG 38:5; [M+NH4]+@7.63 102746.7988 106065.8929 122428.1621 113908.0139 109287.2725 95033.60594 110022.2954 107378.6675 DG 38:6; [M+NH4]+@7.28 114846.274 83414.3902 87292.92765 63413.834 93408.87088 72963.64942 63730.7526 43910.95589 DG 38:7; [M+NH4]+@6.89 14145.36011 8586.12691 9465.663883 6529.531517 6556.090106 10572.73919 6015.361142 4905.032768 DG 40:2; [M+NH4]+@9.00 6009.414187 8445.278561 6704.919599 9646.638279 6075.051315 6960.526532 12881.7486 9964.846556 DG 40:6; [M+NH4]+@7.72 11764.65053 1900.070602 3503.309226 6720.727226 6467.416464 6679.534229 5611.405182 3765.39599 DG 40:8; [M+NH4]+@7.18 697.9148969 1192.037422 2460.09267 3692.739874 4969.879591 2706.054842 4891.151596 2927.902652 MG 17:0; [M+Li]+@3.20 20294.20195 25307.66582 27105.19562 34068.56375 26205.29771 29510.6392 39724.10131 44465.68429 PC 32:2; [M+H]+@5.65 23384741.9 19068614.52 18778690.59 19000221.06 19779677.91 18233653.52 17842251.09 17100515.83 PC 36:4; [M+H]+@6.10 2354188.937 1609831.671 1546241.191 1255977.818 1961183.051 1919483.005 1384811.335 764962.5335 PC 36:8; [M+H]+@5.15 1634.255678 2410.221394 2948.647602 3523.884578 3043.686156 3609.126854 4865.267705 5031.30804 PC 40:10; [M+H]+@5.66 2734.679829 5230.170245 1632.543045 4334.960633 6187.454363 3681.823553 3165.260107 5115.966743 PE 28:0; [M+H]+@5.47 9610.767221 9899.601718 3633.152849 7953.443339 8320.13379 6933.620826 4568.631759 3396.555164 PE 28:1; [M+H]+@4.90 17594.57356 13781.90697 13210.64058 16257.95027 17186.74245 22669.63608 20951.96076 20753.17081 PE 31:1; [M+H]+@5.95 25876.95821 21902.20836 18198.79244 12976.60531 22881.38699 11591.27221 10967.84674 10866.3961 PE 33:1; [M+H]+@6.53 74319.43983 69600.20584 51772.74215 58855.96172 61268.05254 69034.95065 49088.70007 45692.84408 PE 38:4; [M+H]+@7.07 251472.7058 260838.0236 198314.4995 227997.7957 304222.1543 284145.9179 217276.8069 188449.2209 SM 30:0; [M]+@4.75 26118.53113 8003.437367 3392.493819 4286.749764 7496.535284 13338.26715 5002.284104 3736.85179 SM 30:1; [M+Na]+@4.48 2094.060577 1485.880348 2183.891458 3033.578717 2429.563856 2906.729038 4094.82912 2227.499623 SM 32:0; [M]+@5.57 135826.9405 76075.75041 28633.54669 38971.2182 61137.21096 115205.678 46537.34115 77044.89165 SM 32:1; [M]+@5.44 627295.5499 543447.1899 666011.9499 691778.6054 631915.7594 616782.3055 676135.7232 753433.9879 SM 33:1; [M+Na]+@5.64 1098.714644 224.6777162 387.966625 589.4766721 119.1603305 526.830753 1121.990048 507.3542603 SM 33:2; [M]+@5.32 2129.809324 3141.825192 5321.413728 5435.491969 6360.845976 5652.006075 5327.274832 4794.320606 SM 34:1; [M]+@5.97 3266249.423 2595703.645 2331165.888 2429841.488 2802877.953 2937242.739 2038231.227 1980916.88 SM 34:2; [M]+@5.58 497956.0874 447626.7544 394240.3335 393434.2321 524593.8313 524108.4881 391752.2712 347661.4544 SM 35:2; [M+Na]+@5.86 828.6398872 1268.707093 1887.735221 2404.456512 883.018536 446.3537932 2523.963831 1366.80954 SM 36:1; [M]+@6.77 2469098.479 2170153.778 1793633.561 2020210.576 2242421.565 2403483.979 1837701.362 1550404.701 SM 36:2; [M]+@6.20 863523.8187 765586.0186 621174.381 762452.7416 739309.9308 770886.983 587531.3681 532056.0222 SM 37:1; [M]+@7.02 39037.434 37877.66492 40568.42259 45928.48268 51726.02463 62511.61961 56511.97568 63230.38255 SM 38:1; [M]+@8.69 53961.00219 54493.49017 25409.21023 39722.98491 38903.72924 30898.61296 29903.68966 18517.9427 SM 40:0; [M]+@8.25 9261.383268 10913.91055 7285.479952 8143.776713 9650.040475 13071.30385 7600.658324 9471.006468 SM 40:1; [M]+@7.09 1423640.015 916799.6601 884273.8996 1642.971116 8384.121051 4333.520253 3118.067497 2518.778613 SM 40:2; [M]+@7.64 24927.37602 29942.44847 34227.24882 15391.8898 24429.73514 31261.01078 21488.23817 19160.06182 SM 42:1; [M]+@8.54 9752.83167 8858.024989 8667.060704 4465.383207 7363.088571 9441.8768 9112.305298 5312.09308 SM 42:2; [M+Na]+@8.02 739.9856782 557.9080297 1047.678811 1171.380349 1007.010647 1759.486269 797.746112 2864.199738 SM 42:5; [M]+@6.62 1400.924876 258.402952 490.5575994 3497.946158 117.3960952 1540.836666 1399.665426 1764.014055 TG 40:0; [M+NH4]+@9.48 42563.58818 11819.26097 19966.34888 9243.112973 9209.442308 12081.5631 10985.31147 42989.16565 TG 40:1; [M+NH4]+@9.17 68800.36264 60074.78579 51746.13636 71321.64704 44503.87757 52042.302 70978.1028 128255.2489 TG 42:0; [M+NH4]+@9.75 24203.81554 19099.9444 10214.53178 13552.32039 13252.94949 23159.62587 22131.09845 28450.43834 TG 42:1; [M+NH4]+@9.51 392057.1903 302262.2968 245529.5332 284686.0483 247577.6873 233397.5741 300406.9716 210591.3859 TG 42:2; [M+NH4]+@9.18 809884.0165 748275.9639 582905.0125 855958.2597 645221.8518 676368.7214 829386.3666 564768.0377 TG 44:1; [M+NH4]+@9.80 934043.8098 736277.4025 613997.1081 964033.5192 996280.4145 844444.5168 525511.1404 532783.7442 TG 44:2; [M+NH4]+@9.51 5817967.456 4597372.879 4098032.914 4527880.559 3685520.214 3498494.302 3373113.216 2591886.484 TG 46:0; [M+NH4]+@10.32 227573.6949 113299.4082 210175.342 163249.7725 136594.1895 150758.3736 100757.2705 90270.23969 TG 46:1; [M+NH4]+@10.03 1354815.789 1528543.2 605433.9957 597325.3648 829503.8343 1276232.02 641785.089 1117035.338 TG 46:2; [M+NH4]+@9.81 9458717.578 5696113.967 5011222.812 5017546.034 6286894.524 5817620.421 5053547.294 3701512.927 TG 46:3; [M+NH4]+@9.57 13899991.75 13039880.18 10209092.9 13204765.8 10929407.1 10199399.79 8008875.268 5735102.084 TG 48:0; [M+NH4]+@10.55 933273.0238 371978.8916 669282.2544 531720.4765 475567.0959 482776.4139 372798.6087 374451.758 TG 48:1; [M+NH4]+@10.30 5677374.122 5142611.435 4300302.384 3634855.715 3042495.882 3615661.403 2301445.665 3775905.272 TG 48:2; [M+NH4]+@10.06 11916871.52 7904445.474 7797455.769 7516435.661 9749667.351 8762847.429 7412997.48 6683292.388 TG 48:3; [M+NH4]+@9.87 21549590.3 15722988.21 14848560.65 12949368.14 16874237.77 15855305.86 11968325.68 11847385.68 TG 49:1; [M+NH4]+@10.48 244518.2302 168870.4499 139064.9526 122168.2531 164467.2779 154962.5405 133478.8637 83548.17648 TG 49:2; [M+NH4]+@10.25 639920.6858 459543.8019 377522.0638 322609.5452 420902.6008 378148.6918 323390.7184 257863.044 TG 49:3; [M+NH4]+@10.03 414701.0587 398700.5125 354077.9383 304796.8253 366332.5539 294640.662 220278.0788 199266.963 TG 50:0; [M+NH4]+@10.80 649459.1609 481626.3494 363985.9305 363915.14 510590.1313 470825.6243 332807.4594 292429.9093 TG 50:1; [M+NH4]+@10.54 5913458.137 4230909.589 3003788.759 3592618.242 4857601.897 4602234.007 2613405.743 3058533.659 TG 50:2; [M+NH4]+@10.35 10566495.63 7278712.313 6852053.438 6136204.58 8476001.475 7864562.099 6642862.94 5453459.1 TG 50:3; [M+NH4]+@10.13 15040486.13 9557758.975 8871691.947 8484879.279 11382094.51 10751069.53 7894024.401 7530776.539 TG 50:4; [M+NH4]+@9.93 9974975.558 6625247.459 6908069.682 6196285.603 7363079.314 6438851.645 4954922.796 4210802.821 TG 50:5; [M+NH4]+@9.74 1405425.932 1429179.566 1157499.13 1509641.324 1127877.447 1196606.704 859502.2646 717625.4518 TG 51:1; [M+NH4]+@10.71 328456.2016 215225.7971 190693.1077 163641.7669 218545.0392 182169.038 117701.1313 82564.13929 TG 51:2; [M+NH4]+@10.51 498619.6696 483047.9732 414390.7155 422408.0176 412348.0128 426448.0433 384060.1153 328100.3907 TG 51:3; [M+NH4]+@10.31 301228.3502 276023.4083 227049.0524 262371.0669 251028.5685 236484.3587 179192.3627 152135.4087 TG 51:4; [M+NH4]+@10.09 34159.8853 50304.41501 35899.00392 53573.77176 42683.16559 32869.92331 31506.6902 27669.87894 TG 52:0; [M+NH4]+@11.05 547345.0809 331545.3663 255598.9496 236191.7659 378863.8036 382832.652 234028.0125 219156.7953 TG 52:1; [M+NH4]+@10.81 2998695.232 2486584.059 2053092.469 2526510.485 2403626.225 2649147.331 1950881.219 1798778.073 TG 52:2; [M+NH4]+@10.57 9426230.592 6024745.589 6034893.703 5166705.319 7121366.169 6068812.879 4794821.888 4600394.25 TG 52:3; [M+NH4]+@10.40 10251855.36 7003365.812 6721755.988 5963039.581 7553669.502 6912437.174 5848251.284 4945549.835 TG 52:4; [M+NH4]+@10.19 7527736.597 4907793.587 4971178.574 4131750.073 4869685.599 4481444.557 3351927.786 3245193.443 TG 52:5; [M+NH4]+@10.00 2591889.492 1761043.822 1786323.764 1729187.286 1805318.158 1617422.762 1220645.558 1110523.11 TG 52:6; [M+NH4]+@9.84 1121715.916 709446.7984 740313.7509 644134.4038 776706.3792 728919.7141 563183.9144 472712.7107 TG 52:7; [M+NH4]+@9.70 640969.4122 536140.0994 534862.3182 612210.298 470574.1486 519077.0746 329890.5577 309896.2788 TG 53:0; [M+NH4]+@11.14 24992.44993 25864.96652 15121.78791 19530.41504 26424.96396 21676.40218 13048.42459 15281.14648 TG 53:1; [M+NH4]+@10.93 60670.41847 60300.7888 42197.28203 80477.66199 43634.80338 83791.13191 69185.49751 72247.66477 TG 53:2; [M+NH4]+@10.75 332807.3597 241397.7345 242260.9542 235865.9388 219317.1957 218667.6705 209392.0394 196781.3246 TG 53:3; [M+NH4]+@10.54 216245.4208 239519.4651 167883.8548 174466.6547 158992.5346 131270.9317 152243.5395 109310.4347 TG 53:4; [M+NH4]+@10.33 35301.58593 38571.35634 24923.54765 26948.36623 27113.48693 36228.48933 27303.00659 13224.5341 TG 53:5; [M+NH4]+@10.18 1963.286226 6527.493712 11189.36689 6919.002424 5696.622468 7843.139956 8600.48764 3116.293761 TG 54:0; [M+NH4]+@11.27 290122.5269 181695.5237 134220.1502 105094.7472 155071.8811 140334.6971 102864.7075 87705.59989 TG 54:1; [M+NH4]+@11.06 1665932.542 1464298.125 1187473.402 1244234.639 1265728.035 1297988.657 972788.1789 1047064.732 TG 54:2; [M+NH4]+@10.84 3298364.021 2756988.122 2308032.519 2656338.78 2486114.705 2505088.622 2026621.197 1751596.949 TG 54:3; [M+NH4]+@10.64 5017836.045 3280622.188 3162618.403 2623261.453 3304378.216 2846869.329 2175951.104 1879608.156 TG 54:4; [M+NH4]+@10.45 3264924.408 2294643.91 2109188.16 1762268.245 2215872.125 1882416.641 1501535.908 1239811.943 TG 54:5; [M+NH4]+@10.26 1344317.946 916341.4051 817866.4413 791473.2893 873101.6065 747180.3679 586535.1377 516598.0783 TG 54:6; [M+NH4]+@10.07 607039.6959 407799.8517 410103.3471 403088.5984 448093.3095 457035.375 303891.0009 313543.5853 TG 54:7; [M+NH4]+@9.91 485771.4674 403978.377 351575.6145 406713.726 379868.7485 408330.5732 279372.5548 292392.14 TG 54:8; [M+NH4]+@9.78 198408.464 198683.3721 181342.2741 205209.5961 157054.5941 142828.3528 127686.9846 127806.5141 TG 55:1; [M+NH4]+@11.16 41928.42451 35116.01009 42034.82071 31079.76914 34464.67166 56825.43374 21294.51413 19573.24028 TG 55:2; [M+NH4]+@10.98 100346.6517 75058.10603 66581.93143 86667.71739 82961.15851 76922.61646 56787.4906 44530.86329 TG 56:0; [M+NH4]+@11.50 122020.5535 50873.86398 51982.53424 44649.02333 71611.36132 56835.08934 44358.16766 30719.86794 TG 56:1; [M+NH4]+@11.30 592610.0779 492355.3069 420326.2506 440918.937 455961.2536 407379.6953 363197.1658 293668.7805 TG 56:2; [M+NH4]+@11.08 971185.9084 868696.4627 660108.5623 808263.3201 833109.7697 814652.7246 532410.5033 484990.1623 TG 56:3; [M+NH4]+@10.90 393507.9926 406514.3882 367275.3956 376086.393 353195.288 284231.5748 307271.2495 230401.0446 TG 56:4; [M+NH4]+@10.73 91714.49248 73893.47479 61461.51761 72054.34104 58362.50887 71230.41773 53576.54361 36680.51838 TG 56:5; [M+NH4]+@10.55 140161.4304 66761.30574 70454.1798 57110.50566 95404.86975 68790.39443 55139.11407 40580.13972 TG 56:6; [M+NH4]+@10.40 186643.0162 121019.8399 109106.7053 94825.55947 136627.1881 126571.241 96453.75122 73056.03664 TG 56:7; [M+NH4]+@10.23 298200.1573 161226.9914 151412.2962 131088.6122 152929.552 128751.4927 114312.4626 97808.44514 TG 56:8; [M+NH4]+@10.03 103270.8123 90117.21385 88557.58913 92993.12707 95262.98216 70460.20473 65171.48517 76787.31442 TG 58:1; [M+NH4]+@11.53 46499.57332 73519.01413 79135.60296 98885.4866 77496.62441 52922.8905 53495.84417 50335.80232 TG 58:11; [M+NH4]+@9.77 2459.713796 4428.268162 3853.461112 3350.447466 2623.682082 4754.630271 4752.254585 655.7225201 TG 58:2; [M+NH4]+@11.31 290411.7863 265184.696 186145.0364 234719.4262 242254.0014 223628.4235 169719.0678 144073.1949 TG 58:3; [M+NH4]+@11.13 173768.836 155509.3747 139355.5607 145295.8336 155887.512 168332.7026 122352.516 89037.16681 TG 58:4; [M+NH4]+@10.94 16628.86362 18940.22109 19413.6654 26269.84447 17227.24828 18783.47289 27247.75946 24462.39709 TG 58:8; [M+NH4]+@10.27 13733.23599 6659.196513 10495.57189 5525.772076 10654.06753 12325.34383 7043.653437 8404.966392 TG 62:1; [M+NH4]+@12.10 3263.435594 3475.79691 3389.730063 2383.657135 4365.608099 4721.967848 4933.562723 4648.11045 lysoPC 14:0; [M+H]+@1.21 3608.074488 3714.929645 2840.98665 3022.078394 18379.01226 4982.975514 5823.546197 4842.79207 lysoPC 16:0; [M+H]+@1.62 262833.8592 246671.6063 232279.7366 235663.415 452066.1706 411082.9877 364748.0954 324535.9647 lysoPC 16:0; [M+H]+@3.20 5356.486441 2685.422841 1871.495176 1301.991681 5054.992745 4462.553471 4880.595458 960.6305132 lysoPC 18:0; [M+H]+@2.51 83743.62395 79614.67036 76825.51105 95358.58615 142763.7889 123655.6084 132925.3983 123116.0333 lysoPC 18:1; [M+Na]+@2.48 25716.88354 10614.44753 10214.55744 5531.535077 19782.19129 9309.324492 6084.546182 4227.179407 lysoPC 18:2; [M+H]+@1.37 397465.2133 365325.2778 317519.9485 309907.3542 750848.5723 662757.4227 587888.143 439874.8395 lysoPC 19:0; [M+H]+@3.00 12116.06737 14338.21658 10440.58318 13106.92988 11591.69032 12351.58671 13341.80695 11004.98612 lysoPC 20:0; [M+H]+@3.47 5028.497485 4784.200641 3685.60735 5725.184383 11879.42936 7713.757509 5871.92165 7290.258109 lysoPC 20:1; [M+H]+@2.73 2298.307847 1921.092837 3199.070124 1960.579556 10572.34982 5684.711867 3456.388431 3378.159898 lysoPC 20:3; [M+Na]+@1.60 8333.436761 5850.472301 6314.39623 5721.584818 12463.21391 13720.43222 10185.41842 9449.710601 lysoPC 24:0; [M+H]+@5.41 4040.659498 7085.725573 2335.458606 4332.29844 5004.983991 5003.703373 4075.833484 3223.887587 lysoPE 18:0; [M+H]+@2.54 138.6330252 372.1797697 107.792771 3163.66492 320.3639099 147.4502748 3315.930017 512.0124394 lysoPE 20:0; [M+H]+@3.50 19116.13628 23739.05792 16605.06703 16571.59213 44154.44837 25739.03958 18558.62579 12443.65765 lysoPE 20:1; [M+H]+@2.68 4364.853337 3655.672113 3367.715532 4052.033662 6532.49324 5782.565952 6363.592219 4971.366416 lysoPE 20:5; [M+H]+@1.01 17235.02435 15750.04007 15817.66886 15024.17998 37278.41052 29245.6658 28690.46618 25153.41202 plasmenyl-PC 18:0; [M+Na]+@1.71 787552.1432 724928.1918 750270.9725 558899.293 1268956.511 1150249.467 971300.6706 749036.141 plasmenyl-PE 36:1; [M+H]+@7.82 2087321.132 1223565.66 1908798.368 1541210.993 1129142.298 882091.3496 849762.3129 692155.583 plasmenyl-PE 38:6; [M+H]+@6.66 1499.639755 129.2519721 2441.758979 3447.777643 1637.985667 873.8212748 3148.37905 1423.502214 plasmenyl-PE 40:5; [M+H]+@7.43 6872.60657 7041.347344 2359.150387 2704.705864 9978.872628 7953.779285 5141.114953 4379.061739 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 CE(16:1); [M+NH4]+@10.67 10.67 CE(16:1) LipidMaps Bulk ID CE(18:1); [M+NH4]+@10.90 10.9 5283632 LMST01020003 LipidMaps CE(18:2); [M+NH4]+@10.68 10.68 5287939 LMST01020008 LipidMaps CE(18:3); [M+NH4]+@10.45 10.45 6436907 LMST01020009 LipidMaps CE(20:4); [M+NH4]+@11.31 11.31 6479222 LMST01020014 LipidMaps CE(20:5); [M+NH4]+@10.33 10.33 10372299 LMST01020015 LipidMaps CE(22:6); [M+NH4]+@10.47 10.47 14274978 LMST01020019 LipidMaps DG 26:1; [M+NH4]+@5.56 5.56 DG 26:1 LipidBLAST DG 28:1; [M+NH4]+@6.25 6.25 56936297 LMGL02010322 LipidMaps DG 28:2; [M+NH4]+@5.74 5.74 53477973 LMGL02010325 LipidMaps DG 30:0; [M+NH4]+@7.39 7.39 DG(30:0) LipidMaps Bulk ID DG 30:1; [M+NH4]+@6.88 6.88 DG(30:1) LipidMaps Bulk ID DG 30:2; [M+NH4]+@6.39 6.39 DG(30:2) LipidMaps Bulk ID DG 31:1; [M+NH4]+@7.13 7.13 DG(31:1) LipidMaps Bulk ID DG 31:2; [M+NH4]+@6.72 6.72 DG(31:2) LipidMaps Bulk ID DG 32:0; [M+NH4]+@7.93 7.93 DG(32:0) LipidMaps Bulk ID DG 32:1; [M+NH4]+@7.44 7.44 DG(32:1) LipidMaps Bulk ID DG 32:2; [M+NH4]+@7.11 7.11 DG(32:2) LipidMaps Bulk ID DG 32:3; [M+NH4]+@6.62 6.62 DG(32:3) LipidMaps Bulk ID DG 33:1; [M+NH4]+@7.67 7.67 DG(33:1) LipidMaps Bulk ID DG 33:2; [M+NH4]+@7.32 7.32 DG(33:2) LipidMaps Bulk ID DG 34:0; [M+NH4]+@8.40 8.4 DG(34:0) LipidMaps Bulk ID DG 34:2; [M+NH4]+@7.58 7.58 DG(34:2) LipidMaps Bulk ID DG 34:3; [M+NH4]+@7.18 7.18 DG(34:3) LipidMaps Bulk ID DG 34:4; [M+NH4]+@6.80 6.8 DG(34:4) LipidMaps Bulk ID DG 34:5; [M+NH4]+@6.51 6.51 DG(34:5) LipidMaps Bulk ID DG 35:1; [M+NH4]+@8.20 8.2 DG(35:1) LipidMaps Bulk ID DG 35:2; [M+NH4]+@7.85 7.85 DG(35:2) LipidMaps Bulk ID DG 35:3; [M+NH4]+@7.45 7.45 DG(35:3) LipidMaps Bulk ID DG 36:0; [M+NH4]+@8.86 8.86 DG(36:0) LipidMaps Bulk ID DG 36:1; [M+NH4]+@8.46 8.46 DG(36:1) LipidMaps Bulk ID DG 36:2; [M+NH4]+@8.10 8.1 DG(36:2) LipidMaps Bulk ID DG 36:3; [M+NH4]+@7.67 7.67 DG(36:3) LipidMaps Bulk ID DG 36:4; [M+NH4]+@7.38 7.38 DG(36:4) LipidMaps Bulk ID DG 36:5; [M+NH4]+@7.02 7.02 DG(36:5) LipidMaps Bulk ID DG 36:6; [M+NH4]+@6.73 6.73 DG(36:6) LipidMaps Bulk ID DG 37:1; [M+NH4]+@8.68 8.68 DG(37:1) LipidMaps Bulk ID DG 38:1; [M+NH4]+@8.90 8.9 DG(38:1) LipidMaps Bulk ID DG 38:2; [M+NH4]+@8.56 8.56 DG(38:2) LipidMaps Bulk ID DG 38:4; [M+NH4]+@7.98 7.98 DG(38:4) LipidMaps Bulk ID DG 38:5; [M+NH4]+@7.63 7.63 DG(38:5) LipidMaps Bulk ID DG 38:6; [M+NH4]+@7.28 7.28 DG(38:6) LipidMaps Bulk ID DG 38:7; [M+NH4]+@6.89 6.89 DG(38:7) LipidMaps Bulk ID DG 40:2; [M+NH4]+@9.00 9 DG(40:2) LipidMaps Bulk ID DG 40:6; [M+NH4]+@7.72 7.72 DG(40:6) LipidMaps Bulk ID DG 40:8; [M+NH4]+@7.18 7.18 DG(40:8) LipidMaps Bulk ID MG 17:0; [M+Li]+@3.20 3.2 107036 LMGL01010002 LipidMaps PC 32:2; [M+H]+@5.65 5.65 PC(32:2) LipidMaps Bulk ID PC 36:4; [M+H]+@6.10 6.1 PC(36:4) LipidMaps Bulk ID PC 36:8; [M+H]+@5.15 5.15 PC(36:8) LipidMaps Bulk ID PC 40:10; [M+H]+@5.66 5.66 PC(40:10) LipidMaps Bulk ID PE 28:0; [M+H]+@5.47 5.47 PE(28:0) LipidMaps Bulk ID PE 28:1; [M+H]+@4.90 4.9 PE(28:1) LipidMaps Bulk ID PE 31:1; [M+H]+@5.95 5.95 PE(31:1) LipidMaps Bulk ID PE 33:1; [M+H]+@6.53 6.53 PE(33:1) LipidMaps Bulk ID PE 38:4; [M+H]+@7.07 7.07 PE(38:4) LipidMaps Bulk ID SM 30:0; [M]+@4.75 4.75 46891775 SM 30:1; [M+Na]+@4.48 4.48 SM 30:1 LipidBLAST SM 32:0; [M]+@5.57 5.57 44260138 SM 32:1; [M]+@5.44 5.44 11433862 SM 33:1; [M+Na]+@5.64 5.64 52931139 SM 33:2; [M]+@5.32 5.32 SM 33:2 LipidBLAST SM 34:1; [M]+@5.97 5.97 SM 34:1 LipidBLAST SM 34:2; [M]+@5.58 5.58 SM 34:2 LipidBLAST SM 35:2; [M+Na]+@5.86 5.86 SM 35:2 LipidBLAST SM 36:1; [M]+@6.77 6.77 44260139 SM 36:2; [M]+@6.20 6.2 SM 36:2 LipidBLAST SM 37:1; [M]+@7.02 7.02 SM 37:1 LipidBLAST SM 38:1; [M]+@8.69 8.69 SM 38:1 LipidBLAST SM 40:0; [M]+@8.25 8.25 44260132 SM 40:1; [M]+@7.09 7.09 SM 40:1 LipidBLAST SM 40:2; [M]+@7.64 7.64 SM 40:2 LipidBLAST SM 42:1; [M]+@8.54 8.54 44260133 SM 42:2; [M+Na]+@8.02 8.02 SM 42:2 LipidBLAST SM 42:5; [M]+@6.62 6.62 SM 42:5 LipidBLAST TG 40:0; [M+NH4]+@9.48 9.48 TG(40:0) LipidMaps Bulk ID TG 40:1; [M+NH4]+@9.17 9.17 TG(40:1) LipidMaps Bulk ID TG 42:0; [M+NH4]+@9.75 9.75 TG(42:0) LipidMaps Bulk ID TG 42:1; [M+NH4]+@9.51 9.51 TG(42:1) LipidMaps Bulk ID TG 42:2; [M+NH4]+@9.18 9.18 TG(42:2) LipidMaps Bulk ID TG 44:1; [M+NH4]+@9.80 9.8 TG(44:1) LipidMaps Bulk ID TG 44:2; [M+NH4]+@9.51 9.51 TG(44:2) LipidMaps Bulk ID TG 46:0; [M+NH4]+@10.32 10.32 TG(46:0) LipidMaps Bulk ID TG 46:1; [M+NH4]+@10.03 10.03 TG(46:1) LipidMaps Bulk ID TG 46:2; [M+NH4]+@9.81 9.81 TG(46:2) LipidMaps Bulk ID TG 46:3; [M+NH4]+@9.57 9.57 TG(46:3) LipidMaps Bulk ID TG 48:0; [M+NH4]+@10.55 10.55 TG(48:0) LipidMaps Bulk ID TG 48:1; [M+NH4]+@10.30 10.3 TG(48:1) LipidMaps Bulk ID TG 48:2; [M+NH4]+@10.06 10.06 TG(48:2) LipidMaps Bulk ID TG 48:3; [M+NH4]+@9.87 9.87 TG(48:3) LipidMaps Bulk ID TG 49:1; [M+NH4]+@10.48 10.48 TG(49:1) LipidMaps Bulk ID TG 49:2; [M+NH4]+@10.25 10.25 TG(49:2) LipidMaps Bulk ID TG 49:3; [M+NH4]+@10.03 10.03 TG(49:3) LipidMaps Bulk ID TG 50:0; [M+NH4]+@10.80 10.8 TG(50:0) LipidMaps Bulk ID TG 50:1; [M+NH4]+@10.54 10.54 TG(50:1) LipidMaps Bulk ID TG 50:2; [M+NH4]+@10.35 10.35 TG(50:2) LipidMaps Bulk ID TG 50:3; [M+NH4]+@10.13 10.13 TG(50:3) LipidMaps Bulk ID TG 50:4; [M+NH4]+@9.93 9.93 TG(50:4) LipidMaps Bulk ID TG 50:5; [M+NH4]+@9.74 9.74 TG(50:5) LipidMaps Bulk ID TG 51:1; [M+NH4]+@10.71 10.71 TG(51:1) LipidMaps Bulk ID TG 51:2; [M+NH4]+@10.51 10.51 TG(51:2) LipidMaps Bulk ID TG 51:3; [M+NH4]+@10.31 10.31 TG(51:3) LipidMaps Bulk ID TG 51:4; [M+NH4]+@10.09 10.09 TG(51:4) LipidMaps Bulk ID TG 52:0; [M+NH4]+@11.05 11.05 TG(52:0) LipidMaps Bulk ID TG 52:1; [M+NH4]+@10.81 10.81 TG(52:1) LipidMaps Bulk ID TG 52:2; [M+NH4]+@10.57 10.57 TG(52:2) LipidMaps Bulk ID TG 52:3; [M+NH4]+@10.40 10.4 TG(52:3) LipidMaps Bulk ID TG 52:4; [M+NH4]+@10.19 10.19 TG(52:4) LipidMaps Bulk ID TG 52:5; [M+NH4]+@10.00 10 TG(52:5) LipidMaps Bulk ID TG 52:6; [M+NH4]+@9.84 9.84 TG(52:6) LipidMaps Bulk ID TG 52:7; [M+NH4]+@9.70 9.7 TG(52:7) LipidMaps Bulk ID TG 53:0; [M+NH4]+@11.14 11.14 TG(53:0) LipidMaps Bulk ID TG 53:1; [M+NH4]+@10.93 10.93 TG(53:1) LipidMaps Bulk ID TG 53:2; [M+NH4]+@10.75 10.75 TG(53:2) LipidMaps Bulk ID TG 53:3; [M+NH4]+@10.54 10.54 TG(53:3) LipidMaps Bulk ID TG 53:4; [M+NH4]+@10.33 10.33 TG(53:4) LipidMaps Bulk ID TG 53:5; [M+NH4]+@10.18 10.18 TG(53:5) LipidMaps Bulk ID TG 54:0; [M+NH4]+@11.27 11.27 TG(54:0) LipidMaps Bulk ID TG 54:1; [M+NH4]+@11.06 11.06 TG(54:1) LipidMaps Bulk ID TG 54:2; [M+NH4]+@10.84 10.84 TG(54:2) LipidMaps Bulk ID TG 54:3; [M+NH4]+@10.64 10.64 TG(54:3) LipidMaps Bulk ID TG 54:4; [M+NH4]+@10.45 10.45 TG(54:4) LipidMaps Bulk ID TG 54:5; [M+NH4]+@10.26 10.26 TG(54:5) LipidMaps Bulk ID TG 54:6; [M+NH4]+@10.07 10.07 TG(54:6) LipidMaps Bulk ID TG 54:7; [M+NH4]+@9.91 9.91 TG(54:7) LipidMaps Bulk ID TG 54:8; [M+NH4]+@9.78 9.78 TG(54:8) LipidMaps Bulk ID TG 55:1; [M+NH4]+@11.16 11.16 TG(55:1) LipidMaps Bulk ID TG 55:2; [M+NH4]+@10.98 10.98 TG(55:2) LipidMaps Bulk ID TG 56:0; [M+NH4]+@11.50 11.5 TG(56:0) LipidMaps Bulk ID TG 56:1; [M+NH4]+@11.30 11.3 TG(56:1) LipidMaps Bulk ID TG 56:2; [M+NH4]+@11.08 11.08 TG(56:2) LipidMaps Bulk ID TG 56:3; [M+NH4]+@10.90 10.9 TG(56:3) LipidMaps Bulk ID TG 56:4; [M+NH4]+@10.73 10.73 TG(56:4) LipidMaps Bulk ID TG 56:5; [M+NH4]+@10.55 10.55 TG(56:5) LipidMaps Bulk ID TG 56:6; [M+NH4]+@10.40 10.4 TG(56:6) LipidMaps Bulk ID TG 56:7; [M+NH4]+@10.23 10.23 TG(56:7) LipidMaps Bulk ID TG 56:8; [M+NH4]+@10.03 10.03 TG(56:8) LipidMaps Bulk ID TG 58:1; [M+NH4]+@11.53 11.53 TG(58:1) LipidMaps Bulk ID TG 58:11; [M+NH4]+@9.77 9.77 TG(58:11) LipidMaps Bulk ID TG 58:2; [M+NH4]+@11.31 11.31 TG(58:2) LipidMaps Bulk ID TG 58:3; [M+NH4]+@11.13 11.13 TG(58:3) LipidMaps Bulk ID TG 58:4; [M+NH4]+@10.94 10.94 TG(58:4) LipidMaps Bulk ID TG 58:8; [M+NH4]+@10.27 10.27 TG(58:8) LipidMaps Bulk ID TG 62:1; [M+NH4]+@12.10 12.1 TG(62:1) LipidMaps Bulk ID lysoPC 14:0; [M+H]+@1.21 1.21 LPC(14:0) LipidMaps Bulk ID lysoPC 16:0; [M+H]+@1.62 3.2 LPC(16:0) LipidMaps Bulk ID lysoPC 16:0; [M+H]+@3.20 3.2 LPC(16:0) LipidMaps Bulk ID lysoPC 18:0; [M+H]+@2.51 2.51 LPC(18:0) LipidMaps Bulk ID lysoPC 18:1; [M+Na]+@2.48 2.48 LPC(18:1) LipidMaps Bulk ID lysoPC 18:2; [M+H]+@1.37 1.37 LPC(18:2) LipidMaps Bulk ID lysoPC 19:0; [M+H]+@3.00 3 24779472 LMGP01050041 LipidMaps lysoPC 20:0; [M+H]+@3.47 3.47 24779473 LMGP01050045 LipidMaps lysoPC 20:1; [M+H]+@2.73 2.73 LPC(20:1) LipidMaps Bulk ID lysoPC 20:3; [M+Na]+@1.60 1.6 LPC(20:3) LipidMaps Bulk ID lysoPC 24:0; [M+H]+@5.41 5.41 24779481 LMGP01050057 LipidMaps lysoPE 18:0; [M+H]+@2.54 2.54 LPE(18:0) LipidMaps Bulk ID lysoPE 20:0; [M+H]+@3.50 3.5 LPE(20:0) LipidMaps Bulk ID lysoPE 20:1; [M+H]+@2.68 2.68 LPE(20:1) LipidMaps Bulk ID lysoPE 20:5; [M+H]+@1.01 1.01 LPE(20:5) LipidMaps Bulk ID plasmenyl-PC 18:0; [M+Na]+@1.71 1.71 PC(P-18:0) LipidMaps Bulk ID plasmenyl-PE 36:1; [M+H]+@7.82 7.82 PE(P-36:1) LipidMaps Bulk ID plasmenyl-PE 38:6; [M+H]+@6.66 6.66 PE(P-38:6) LipidMaps Bulk ID plasmenyl-PE 40:5; [M+H]+@7.43 7.43 PE(P-40:5) LipidMaps Bulk ID METABOLITES_END #END