#METABOLOMICS WORKBENCH DATATRACK_ID:4005 STUDY_ID:ST002690 ANALYSIS_ID:AN004363 VERSION 1 CREATED_ON 07-31-2023 #PROJECT PR:PROJECT_TITLE MoTrPAC PR:PROJECT_SUMMARY MoTrPAC is a national research consortium designed to discover and perform PR:PROJECT_SUMMARY preliminary characterization of the range of molecular transducers (the PR:PROJECT_SUMMARY "molecular map") that underlie the effects of physical activity in humans. The PR:PROJECT_SUMMARY program's goal is to study the molecular changes that occur during and after PR:PROJECT_SUMMARY exercise and ultimately to advance the understanding of how physical activity PR:PROJECT_SUMMARY improves and preserves health. Preclinical and clinical studies will examine the PR:PROJECT_SUMMARY systemic effects of endurance and resistance exercise across a range of ages and PR:PROJECT_SUMMARY fitness levels by molecular probing of multiple tissues before and after acute PR:PROJECT_SUMMARY and chronic exercise. This program is the largest targeted NIH investment of PR:PROJECT_SUMMARY funds into the mechanisms of how physical activity improves health and prevents PR:PROJECT_SUMMARY disease. The MoTrPAC program is supported by the NIH Common Fund and is managed PR:PROJECT_SUMMARY by a trans-agency working group representing multiple NIH institutes and PR:PROJECT_SUMMARY centers, led by the NIH Office of Strategic Coordination, National Institute of PR:PROJECT_SUMMARY Arthritis and Musculoskeletal and Skin Diseases, National Institute of Diabetes PR:PROJECT_SUMMARY and Digestive and Kidney Diseases, National Institute on Aging, and National PR:PROJECT_SUMMARY Institute of Biomedical Imaging and Bioengineering. MoTrPAC Steering Committee: PR:PROJECT_SUMMARY Wendy Kohrt, Chair, Russ Tracy, Co-Chair; NIH Program Manager, Concepcion PR:PROJECT_SUMMARY Nierras. Euan Ashley and Matthew Wheeler are the PIs for the Motrpac PR:PROJECT_SUMMARY Bioinformatics / Data Coordination Center. PR:INSTITUTE MoTrPAC PR:LAST_NAME Ashley PR:FIRST_NAME Euan PR:ADDRESS Falk Building CV267, 870 Quarry Road, Stanford, California 94305 PR:EMAIL motrpac-data-deposition@lists.stanford.edu PR:PHONE (650) 725-1846 PR:DOI http://dx.doi.org/10.21228/M8V97D #STUDY ST:STUDY_TITLE MoTrPAC: Endurance exercise training study in young adult rats, Tissue:White ST:STUDY_TITLE Adipose - Untargeted Lipidomics, Reversed-Phase Negative ST:STUDY_SUMMARY The goal of the endurance exercise training study in young adult rats (internal ST:STUDY_SUMMARY code: PASS1B-06) was to perform exercise training studies in adult (6 month) ST:STUDY_SUMMARY F344 rats, and from these rats collect as many tissues as feasible in order to ST:STUDY_SUMMARY provide high quality samples for detailed analysis by chemical analysis sites. ST:STUDY_SUMMARY Tissues were collected from 10-12 rats sedentary control rats concurrent with ST:STUDY_SUMMARY the collection of the 8-week training groups. The 8-week training group and ST:STUDY_SUMMARY controls were from the same cohort and same age at euthanasia (either 8). For ST:STUDY_SUMMARY the older age group, an additional set of controls (n=5-6) were collected with ST:STUDY_SUMMARY the 1-2 week training group. Rats were either sedentary or underwent an exercise ST:STUDY_SUMMARY training program. Rats were exercised on the rodent treadmill 5 days per week ST:STUDY_SUMMARY using a progressive training protocol designed to exercise the rats at ST:STUDY_SUMMARY approximately 70% of VO2max as outlined in the Table on the next page. Training ST:STUDY_SUMMARY was performed no earlier than 10:00 am and no later than 5:00 pm over 5 ST:STUDY_SUMMARY consecutive days per week. Training was initiated with the treadmill set at 70% ST:STUDY_SUMMARY of VO2 max (see tables) and 5 degrees grade for 20 minutes. The duration of ST:STUDY_SUMMARY exercise was increased by one minute each day until day 31 of training (start of ST:STUDY_SUMMARY week 7), when a duration of 50 min was reached. Speed and grade of each training ST:STUDY_SUMMARY session increased in larger increments due to treadmill parameters. The highest ST:STUDY_SUMMARY intensity and duration of training began on day 31. This intensity was ST:STUDY_SUMMARY maintained for the final 10 days of the protocol to ensure steady state had been ST:STUDY_SUMMARY achieved. If any rats were unable to perform at least 4 days of training per ST:STUDY_SUMMARY week they were removed from the study and euthanized. It is important to note ST:STUDY_SUMMARY that the starting treadmill speed varied depending on the sex and age of the ST:STUDY_SUMMARY rat. The initial and maximum speeds were based on VO2max measurements obtained ST:STUDY_SUMMARY during the pre-training testing of the compliant rats. Rats assigned to the ST:STUDY_SUMMARY control group followed a schedule similar to the training group. They were ST:STUDY_SUMMARY placed in one lane on the treadmill for 15 minutes/day, 5 days per week. The ST:STUDY_SUMMARY treadmill was set at 0 m/min at an incline that corresponded to the incline ST:STUDY_SUMMARY being used by the training group. ST:INSTITUTE Georgia Institute of Technology ST:DEPARTMENT Department of Chemistry and Biochemistry ST:LABORATORY Systems Mass Spectrometry Core (SyMSC) ST:LAST_NAME Facundo ST:FIRST_NAME Fernandez ST:ADDRESS 901 Atlantic Dr NW, Atlanta, GA 30332-0400 ST:EMAIL facundo.fernandez@chemistry.gatech.edu ST:PHONE (404) 385-4432 ST:SUBMIT_DATE 2023-05-02 #SUBJECT SU:SUBJECT_TYPE Mammal SU:SUBJECT_SPECIES Rattus norvegicus SU:TAXONOMY_ID 10116 #SUBJECT_SAMPLE_FACTORS: SUBJECT(optional)[tab]SAMPLE[tab]FACTORS(NAME:VALUE pairs separated by |)[tab]Additional sample data SUBJECT_SAMPLE_FACTORS 1628FB23-6F66-47D4-8D82-63C87726F0FD 90245017009 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Sample_Data:raw_file=90245017009.raw SUBJECT_SAMPLE_FACTORS 69FD4884-786D-4F2A-97B1-6174FBD25D60 90248017009 Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Sample_Data:raw_file=90248017009.raw SUBJECT_SAMPLE_FACTORS 07AF7369-F082-4CA7-99D5-D973F4A162C9 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CH:CHROMATOGRAPHY_SUMMARY global lipid separation CH:METHODS_FILENAME pass1b_lrpneg_lrppos_methods.pdf CH:INSTRUMENT_NAME Vanquish horizon LC CH:COLUMN_NAME Thermo Accucore C30 (100 x 2.1mm,2.6um) CH:COLUMN_TEMPERATURE 50C CH:FLOW_GRADIENT t=0 min: 80%/20% (%A/%B) @ 0.4 ml/min | t=1 min: 40%/60% (%A/%B) @ 0.4 ml/min | CH:FLOW_GRADIENT t=5 min: 30%/70% (%A/%B) @ 0.4 ml/min | t=8 min: 10%/90% (%A/%B) @ 0.4 ml/min | CH:FLOW_GRADIENT t=8.2 min: 0%/100% (%A/%B) @ 0.4 ml/min | t=10.5 min: 0%/100% (%A/%B) @ 0.4 CH:FLOW_GRADIENT ml/min | t=10.7 min: 80%/20% (%A/%B) @ 0.4 ml/min | t=12 min: 80%/20% (%A/%B) @ CH:FLOW_GRADIENT 0.4 ml/min CH:FLOW_RATE 0.4 ml/min CH:SOLVENT_A 40% water/60% acetonitrile; 10 mM ammonium formate; 0.1% formic acid CH:SOLVENT_B 10% acetonitrile/90% isopropanol; 10 mM ammonium formate; 0.1% formic acid CH:CHROMATOGRAPHY_TYPE Reversed phase #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:INSTRUMENT_TYPE Orbitrap MS:MS_TYPE ESI 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| Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Cer(d34:1)_M+H2CO2_feature1 576941.5149 362263.9087 600169.3569 389428.1693 584568.9226 769423.7720 585136.5784 452865.7710 408264.8312 353012.7919 288.7572 385.6539 276.8229 270.7557 279.4625 278.3905 527841.7876 524108.8306 523627.0422 528653.3887 528414.3874 539615.4115 524412.7243 516581.2481 529691.5304 380117.4923 379906.7187 276795.6616 285568.7412 667952.9680 456011.6679 693110.7050 668838.8321 612639.4022 591872.5238 641779.9215 530752.5634 462540.2959 380240.2492 516166.9145 592345.7528 739258.0525 698719.1985 634894.8460 450510.0557 370052.6305 414045.1167 566515.3674 628043.0596 327399.5338 356374.4760 494628.0148 483585.8091 446036.0412 514173.6222 436733.7884 508478.7918 541250.7209 512686.4989 417239.7612 665287.7932 550640.0382 491728.9521 1729468.7240 644678.8360 540937.0101 822978.9422 413995.2990 550001.5040 Cer(d36:1)_M+H2CO2_feature1 79225.8953 42125.4727 71678.0256 103703.8134 63544.5616 137350.1020 218323.5274 85128.6577 62638.0662 67547.9160 158.8662 152.8020 157.6675 158.1161 168.5720 157.2958 76677.8869 74008.8818 76860.1138 80660.5051 81168.5932 81732.8468 82560.8600 72431.0611 72695.7563 58103.2850 68427.4716 37015.4538 42615.8924 89383.3494 64215.0401 89917.0219 87811.3684 79252.8352 99272.9333 150632.1908 211760.8202 69411.9936 71396.8719 61471.0620 62023.8613 94152.9965 94429.2343 72186.8366 81430.6283 57423.5920 67171.6207 87449.4111 97598.2508 30420.3017 34534.5391 70390.3730 60098.3038 95393.1819 100394.4786 59792.6400 96666.8053 81283.5857 85336.5874 62850.4946 104128.1519 62036.0246 65972.8270 236516.1656 116621.0156 70010.6835 115226.7865 51069.9116 62231.3603 Cer(d36:2)_M+H2CO2_feature1 21713.2036 18170.2022 22624.9125 22627.1700 23317.9822 35975.0632 28845.1004 19795.8147 17780.2036 15502.3651 142.9719 142.5721 138.3611 124.0877 128.4471 124.3904 19883.7867 20345.1029 21402.2711 20845.4294 20037.2604 20124.4044 19557.0178 20116.3205 21413.8880 14987.1207 13828.7802 10515.2271 9897.6462 30854.8506 23128.4344 22568.1106 29751.4480 25471.8404 25684.1377 30351.0272 24988.0374 25483.5886 22180.6864 17471.2557 25294.8022 26895.6539 26519.0810 24465.5332 22383.0950 14793.4976 20174.0685 22322.0394 21228.6049 10388.3538 14561.2437 25336.0758 20411.8272 20524.6980 24326.1690 14406.5249 20233.5698 25257.3493 22264.7499 18796.6358 24917.7348 18807.9407 20015.1251 88911.5806 24139.9345 16831.8105 22710.4662 12950.1451 14483.0999 Cer(d40:2)_M+H2CO2_feature2 69774.8728 84256.0981 98150.0368 81593.6501 112586.8931 131030.7442 77096.0080 80663.5972 78494.9237 69988.8153 252.3025 155.2736 136.3475 142.6050 126.6552 112.5096 83219.8423 81896.4401 79285.5295 78059.6159 78565.4413 78273.7360 80354.1017 81069.2732 84217.4577 45018.2140 47486.7836 39169.3883 39890.9165 104528.8108 111353.7617 102334.9058 107913.5206 87620.7318 103892.4844 100665.1922 73881.4802 92409.0426 94021.2602 66469.2863 96445.3360 113211.1024 78343.0812 83187.0360 82778.9520 66620.0237 98389.5467 93346.9978 75953.6197 43095.7463 53457.8730 111808.4629 83648.9679 78785.1061 140718.7492 74566.0305 93303.5745 142994.1871 94055.0928 96542.7921 100158.9751 89461.5057 76593.2268 235807.4863 93337.0805 50149.9541 97633.3258 55144.0948 59466.8932 Cer(d41:1)_M+H2CO2_feature1 197863.9674 89918.4365 122164.5438 96164.7361 118106.0476 170888.1303 99389.5090 106728.5538 90973.8679 77536.4180 105.8413 107.6272 103.9120 129.6705 122.7210 113.7089 118764.0676 105853.8102 111357.9797 120030.0984 113096.8720 110439.0327 106872.3722 112818.4145 119330.0288 64960.2238 67841.6014 57891.5540 62176.6470 122213.2052 111097.8758 132718.8252 141415.9794 104877.2061 128192.0544 123470.1083 95949.3929 92422.5863 74648.8955 77040.7213 121623.7816 124568.8688 104725.2572 100572.0178 80609.7299 76900.0483 97095.4982 112422.7526 100077.9170 58444.6073 70548.7162 126751.9207 99785.1501 101984.3305 136326.7368 105005.3021 110098.2800 120908.9427 102391.1500 147402.4779 127600.6729 124308.4831 104679.2323 235250.1121 134982.0955 105179.1416 180389.2799 92548.2827 132354.1025 Cer(d41:2)_M+H2CO2_feature2 130148.7712 183251.8455 200844.0153 168832.9587 228035.0677 321480.9516 163305.7279 206956.3513 188498.7200 156462.0443 115.4757 119.3851 111.2523 148.3935 119.7651 117.8867 181220.4012 162104.1657 168475.1794 165238.1257 166476.4626 169876.6653 169027.0467 166618.8514 178087.5180 87216.3758 97335.5437 76496.0744 86581.7271 215430.9609 242573.6687 219367.5709 249929.9597 191473.0069 263617.6952 233623.4695 160239.7786 210491.3346 223486.9525 140305.0654 200009.0126 257096.2817 170857.1471 165645.0458 200461.6059 167641.9149 246103.5135 205680.6165 185950.2971 90503.4851 117470.2627 244367.0215 179321.7911 169777.0968 345897.1830 138578.7503 231523.1198 299974.7636 239556.5814 211386.6356 201990.0494 180488.3708 178497.5024 433556.2544 231811.4959 108647.5836 222531.5926 128379.5964 132763.9043 Cer(d42:1)_M+H2CO2_feature1 611119.8448 331329.3333 498876.6339 351153.2677 479098.3367 821890.3153 601391.4351 509625.0534 445090.8373 427902.9088 309.0245 316.6774 311.1826 420.5418 394.5817 368.5637 580677.0879 515701.6949 522575.2721 521172.5795 536100.8245 533446.3542 541393.7148 526387.7736 566544.5564 348444.2809 407876.8008 286400.2668 344045.0930 482521.3253 414724.0914 512689.2565 600292.5107 417111.7089 686101.7383 678319.0918 572858.4480 462967.8208 374049.0087 346819.4046 426086.3011 489328.3473 483284.1270 416080.2390 408751.7506 400775.2156 488255.7380 656284.3801 598221.6411 260710.8896 254316.1627 511380.8173 434215.0102 390254.0794 601946.7740 582386.7731 581303.3013 447000.0797 621944.7632 576380.9595 559149.7765 583012.4560 458433.0760 879046.2551 652541.3029 566961.0866 912918.3169 520725.5042 698569.7615 Cer(d42:2)_M+H2CO2_feature3 638771.9289 860812.6128 978751.4461 812678.6214 1122303.9180 1381026.2880 848361.9262 956595.0522 883320.0817 804505.3303 386.9303 387.9024 343.3106 471.4334 427.4192 441.7086 868891.3663 779979.2615 813494.4829 799964.2164 761700.9946 823958.9462 800567.5971 800318.8810 869981.9195 420375.6102 488000.0085 400030.7198 453198.3700 957720.9903 1040799.9960 894361.3041 1114672.1770 826922.0944 1177730.8540 1101179.5660 798623.2951 982314.4373 1066327.8660 654697.3018 849345.9846 1019648.5410 791182.1518 749008.0240 908760.5926 837050.1605 1104624.5330 1053718.6400 840572.2892 436915.7467 488272.2856 1098303.0940 836838.1176 799538.4651 1420306.5610 672793.6183 972519.6680 1287445.9410 971177.3134 1102990.5650 955350.2314 904709.7066 817220.8483 1601928.7610 923955.8678 489655.1524 1004233.6930 597777.8598 717600.2428 Cer(d42:2)_M+H2CO2_feature4 240046.4936 160184.0073 247259.9894 166331.0400 239182.1592 511122.9155 382817.4766 289887.3996 233197.9706 249303.3810 170.0092 163.2444 132.5043 182.9545 154.4725 152.7930 276813.0276 259469.4063 275261.1042 267045.9812 279000.8151 281604.7438 269637.0862 259980.8649 273667.5764 200146.7037 211473.8615 155350.8123 168861.5833 269976.6356 207245.9274 268900.6378 300924.8027 240831.4613 284949.6129 408460.9390 210885.3652 252146.3010 276340.8282 205387.8785 226311.0549 288310.6732 347529.1133 234914.6505 282404.0670 275662.2736 302705.6604 275866.1820 420151.8999 142885.7434 139617.8677 232618.0708 215347.8655 194353.3268 366386.8680 194605.4252 359831.0925 327850.6995 387124.4969 267533.4674 302341.7233 296755.8820 222331.6284 410498.2655 248813.3966 342269.0241 513601.7996 175576.3230 385731.4304 Cholesterol sulfate_feature1 477488.9627 8647.2106 11612.9542 10731.0908 13913.8925 25307.9903 19945.0243 22324.6600 7517.2174 15561.6666 93.5747 561.7009 130.4156 89.6717 89.6659 84.3852 36399.4307 36198.3133 33969.6337 34703.2562 33659.6022 35127.4603 35330.3101 34397.2194 36993.9322 16337.2368 17883.4782 8633.2685 8038.9678 33392.5070 15641.1156 29401.1474 32530.9290 18598.6304 15565.3239 24997.2967 22392.4568 14706.9989 13939.9049 13303.8130 17175.6698 25098.1172 49950.3465 17568.7508 11314.6581 10746.5549 9791.7268 19709.1352 18253.4867 10950.7616 7183.9026 12666.1570 16566.4892 12720.6562 11314.6876 23538.4181 17758.9608 10021.6898 16076.4266 11247.1561 26939.3188 38699.9547 19365.7905 199308.3351 23099.9257 27948.1857 33996.9783 13131.2222 17170.4187 CL(72:8)_feature1 31053.2901 15014.3212 23119.0346 53849.4976 25888.7162 29170.7470 48937.0502 19192.2995 17322.1367 22054.2323 207.7690 194.6273 185.9377 178.6363 157.5459 147.7355 34772.9058 35675.0304 35564.7613 34460.0806 36020.0236 33208.4174 34723.7473 34807.6486 36442.1059 12113.3715 10292.4741 13771.6437 11239.0928 41746.9134 19234.7535 37719.5231 38719.2604 27067.3364 28425.4351 28246.8831 48361.5075 22196.4848 16477.5517 24846.9042 32173.6862 32671.1175 32797.5647 33995.8042 16856.3282 17074.6950 12105.3414 28939.1459 24692.0631 18803.3497 19919.2704 26696.1135 21959.0336 30834.1863 25327.9350 30193.3598 26585.7509 22143.1072 28146.3206 33760.9577 50231.1506 44701.2138 31377.6153 113134.5354 36888.4687 40869.8103 37569.8224 24114.9177 22382.0332 FA(20:4)_feature1 53326.9580 43501.3689 94718.2141 47685.7418 77989.9220 158245.3408 88447.5965 100413.8394 67241.3322 74235.8657 130.8469 158.7036 112.4686 115.4840 119.6580 142.3587 69878.2275 76719.7191 73521.3346 74431.1773 72616.9392 73910.2775 75095.5351 72672.1410 72122.9303 142054.3452 141559.7282 42706.8535 44727.7531 120605.9644 67331.4445 124520.1537 114507.2196 65841.3631 94421.3539 115609.0623 75136.8862 67040.1780 110131.6954 67764.3712 61098.5880 99202.0262 97061.3324 52912.4181 79763.7351 53204.3816 77730.0393 78484.9992 107672.7228 39800.4452 33074.7258 67497.0496 68499.3407 39561.9170 56054.3581 49061.8825 76139.2839 58209.6064 76304.2738 75075.2880 95407.1581 44395.5839 60773.0184 262861.6595 90718.3483 97886.3964 137675.8360 53239.9169 83302.7993 FA(22:6)_feature1 54615.5610 34420.1272 61934.4966 53215.2282 109606.1013 75542.4643 44766.0052 49423.5194 47346.6314 44144.9518 92.0526 107.1835 95.4746 103.2929 102.5336 101.6730 59081.3943 56871.8396 53634.8659 55327.2524 55223.4239 54330.7490 58142.8679 56836.5808 57169.1613 55950.2188 55370.2354 28725.2613 27151.7299 122177.3932 54084.5822 81850.7250 89611.6009 60380.2477 67843.1994 64258.2741 50579.0433 71035.4213 81871.6634 45498.0427 70527.7443 110198.0948 63799.0540 42248.3475 67853.1817 46265.8077 62880.6120 55629.8170 66331.0433 40102.1018 34468.1540 65554.1298 74261.6445 58326.9049 59541.9323 55342.2131 58019.2513 62668.4529 67431.4850 62804.5565 68170.5691 59652.7450 52066.0737 407812.9047 68186.0606 55345.3946 67819.3587 41754.6903 84569.3856 GTInternalStandard_PC(18:1(d7))>PC(18:1(9z_d7)/0:0)_and_PC(18:1(d7))>PC(0:0/18:1(9z_d7))_M+H2CO2_feature1 138307.8681 131817.5647 123887.9532 124297.2270 127832.8980 129861.5775 129479.7209 120502.4767 124427.0010 142598.8032 133.1820 220.3950 142.1280 132.8353 136.3165 129.0344 117173.7983 121139.8693 119654.6149 117375.4319 115744.4893 120011.3777 120006.6260 120095.4588 117036.8533 122693.7792 126971.4283 123380.9052 110729.6924 125547.0707 131142.4956 131719.6829 129815.7535 128588.0703 138389.5805 137422.5699 122784.7740 123203.4402 115689.0096 119871.0764 135568.2338 125737.4632 129986.1094 129253.9171 126809.8449 129652.3087 127875.4072 137587.2662 120850.7676 123360.3299 138452.5358 130651.9930 128696.1761 125367.9612 124365.8410 129736.2956 120591.5371 146829.0603 115132.0265 124733.5250 133260.1774 138539.0098 131139.1549 364086.8882 118891.2945 123077.0584 121564.3030 127675.6012 142761.8983 GTInternalStandard_PC(33:1(d7))>PC(15:0/18:1(9z_d7))_M+H2CO2_feature1 700769.8132 703360.1327 624011.1042 684115.2292 702522.6563 668946.7790 707872.6748 676954.5880 690741.6381 691062.9669 149.0200 1848.5033 434.6843 158.3337 156.7356 147.6925 641428.1806 639366.6263 599098.8455 602646.2062 654603.7013 647382.8826 649084.5510 613211.5588 618936.3651 615775.8664 673651.3057 631598.5128 645045.2116 653550.3704 721203.2009 738791.2221 684315.1946 730930.0517 700072.9421 757700.6083 657764.1997 742360.8905 732277.8009 742559.2725 756544.5857 744229.6993 747706.2322 698390.8523 811355.3522 702857.4214 714603.2837 736555.8255 674675.6429 715327.5051 721747.3986 733735.3068 792084.0609 691397.8796 756833.7341 677554.7007 671061.1180 747183.7116 665195.3685 619862.4478 703434.0779 831568.5237 666289.2106 1829708.1220 716076.0611 651091.4212 722520.8527 646886.5259 719971.3851 GTInternalStandard_PE(18:1(d7))>PE(18:1(9z_d7)/0:0)_and_PE(18:1(d7))>PE(0:0/18:1(9z_d7))_feature1 54443.5486 49960.9108 46948.1130 50567.5794 48815.8975 51608.7700 54587.2681 52533.7060 47321.4092 53029.3660 111.3441 123.5925 121.8777 119.0296 116.4768 114.3345 45229.1783 44702.1326 43348.2072 45188.6352 46001.2505 46014.5202 45931.4077 45176.2864 42850.0221 44892.6431 46344.5550 47252.5839 47386.1802 46954.2833 49693.6739 51331.6715 48340.1888 49348.6096 48781.1196 49644.1666 50016.5107 51821.3435 49498.6902 51448.7853 54606.3337 54912.1879 51232.5391 48422.4674 52551.9658 50595.1918 48039.3883 52348.8746 51542.7217 49484.2634 51840.3036 54111.0589 57333.7331 49030.3274 52602.0441 54624.4400 52196.2095 56870.0394 51089.9334 46974.0916 50331.9379 55089.2003 49856.9480 163348.1696 50743.4227 50513.2447 49553.8441 48961.9021 52897.9466 GTInternalStandard_PE(33:1(d7))>PE(15:0/18:1(9z_d7))_feature1 49747.4378 45867.4408 43130.1324 50319.9303 46243.6701 46290.1040 48057.6259 46879.1670 45837.2831 49114.5194 597.0532 799.0665 143.7073 166.0922 316.5017 427.9885 42435.1710 46877.7334 44310.1020 46608.3613 43035.0296 40957.2281 42091.3543 45875.1994 46562.5761 45739.7647 41215.5833 47673.8506 41863.9439 46578.3169 49197.6886 49512.4688 46982.3140 46677.1218 45178.8586 46311.7301 48382.6631 49779.2779 44829.4890 48458.1967 58442.2214 52143.1909 48773.4664 47207.3655 49746.0575 49296.5490 45638.3784 50707.0085 49926.9071 47717.2785 50886.6459 53677.3735 53428.5278 43022.8752 47866.2143 50925.5069 47083.7247 54830.6496 43559.2559 48131.3643 45155.9972 59147.8244 46229.2830 154553.3956 45831.6983 47751.2742 50432.6387 45665.2883 46911.3317 GTInternalStandard_PG(33:1(d7))>PG(15:0/18:1(9z_d7))_feature1 261476.6207 236243.3883 229060.9428 265415.9322 241863.5234 244959.7400 270880.6770 262530.2435 235327.7792 254557.8349 133.7417 901.5153 140.5599 139.8227 128.4517 129.3606 234451.6699 234591.3843 228305.2306 230413.9051 227830.0845 229237.0964 228697.0444 232307.7637 237291.1785 236881.8852 219993.4333 233832.6373 228546.2788 242831.3579 244181.7161 250566.6880 258761.6986 241679.9800 247945.1251 252610.1236 259586.2416 253239.7457 242760.0881 250458.7305 291332.6716 254390.2041 270993.7648 253932.9543 279629.3195 267812.6983 236703.0257 253433.1027 255725.8535 240317.8436 254044.7543 280494.2409 274603.5055 233908.0454 249383.2512 264034.1741 258800.9876 280024.4946 248995.0913 229647.0708 248926.0589 304858.2380 245196.9003 864617.6898 257433.7563 255104.7729 263452.7624 231025.1380 261190.6106 GTInternalStandard_SM(d36:2(d9))>SM(d18:1/18:1(9z_d9))_M+H2CO2_feature1 150672.4605 138889.2959 128285.3983 151701.7605 132429.7788 133204.8236 143928.8420 142282.2421 134920.8718 155710.7750 137.4912 345.7672 139.9702 136.0157 124.8637 125.6561 129780.0781 135673.6641 132295.3211 133879.5783 129695.8981 127868.4548 126118.9823 135412.0746 136074.9318 136002.0611 123731.3211 141009.9736 130179.6930 140316.6840 139721.8469 144940.1981 147480.0462 141184.8304 142420.4576 147926.7076 146996.1236 154513.6874 132347.7048 147616.9531 167467.8339 154723.3806 141518.6336 143717.0656 154301.1905 145120.5268 136934.1883 144196.5222 144208.2998 144595.5440 145746.1115 153993.4739 156580.7635 134792.7856 138836.5497 143923.4025 143023.0343 167269.1844 135646.8621 135491.5521 134562.7622 175213.4566 135905.0721 428446.5853 141972.7267 150676.5202 148165.2217 140047.4916 145586.2194 Hex2Cer(d40:3)_feature1 11112.3340 361.5467 7541.4127 5035.0124 11891.4460 1602.7779 14415.4897 3057.9587 922.0734 1132.8639 102.7482 116.9701 108.8592 131.5196 104.1073 104.1246 22753.5951 22768.8633 23299.0649 23540.5007 22230.4926 21885.0919 21588.2509 21879.8685 25221.6463 2465.0002 2121.3259 566.0707 687.8280 11895.3903 2298.7217 11315.5181 6793.9549 5401.7368 12628.7451 4598.1284 1848.1305 2179.5762 1570.3348 1650.9903 5448.0634 1904.1893 6045.6553 11574.6057 4850.3476 1273.1374 182.8939 980.4722 548.6373 12064.1759 3425.9724 3099.3676 3881.5583 8513.5223 1772.3301 3574.2336 309.3416 1019.1457 13803.8327 7554.2668 10873.0242 22184.4147 7934.0018 15355.4579 6784.8703 2520.6925 3527.4423 10209.7720 6965.0024 HexCer(d40:1)_M+H2CO2_feature2 18675.1883 3423.1857 14483.1714 7924.9498 17675.3728 29724.5524 36468.5335 16041.9475 9826.6549 12688.5520 110.6518 133.5673 113.0312 116.8122 107.3577 99.8560 33785.5569 37158.6143 35389.8357 36064.8667 35542.4413 34131.1640 33102.0681 36019.4296 36885.9819 16581.6896 15512.4658 8289.8850 8072.2776 19218.3062 7565.4754 21846.7783 17797.7780 9773.5206 30702.6450 25978.9119 21645.8466 11442.6835 6791.0961 9706.3577 13396.4888 15049.9669 32944.3909 21522.9804 18357.1798 11341.5753 6565.4896 22440.7816 19696.3364 17688.8684 7057.9157 9014.0915 11511.3931 13056.9491 12453.6005 21804.3500 13746.3842 8739.6899 28576.3112 13025.6372 23146.9496 43875.8938 13242.0876 91744.1928 28074.6724 20454.1870 37984.8252 20692.5255 34704.9520 HexCer(d41:1-OH)_M+H2CO2_feature1 25571.2884 1293.7360 13011.1899 9893.4795 12930.5755 3909.3882 27044.6373 5325.0193 2748.1082 2970.2499 113.2301 198.8575 96.0686 93.5954 90.0736 84.8432 45362.1119 48256.6036 47168.6871 44371.8473 44164.2078 47168.5995 44174.9588 46088.1560 48335.5163 6079.2379 5401.1591 2100.1238 1864.0496 23619.7083 6139.9244 26228.7256 13795.3658 11641.0582 24570.9719 10285.4770 4370.6063 4063.5117 3695.8519 3952.1448 10874.9424 5431.2363 13061.1511 21085.3512 11903.6404 2619.6460 410.9095 3455.5403 1206.9360 22847.2411 6372.1986 8649.0482 11472.5768 15652.5644 5816.3553 8696.1471 1160.9313 2704.2160 23714.2703 13374.0107 22656.3750 39428.4637 15454.8769 25859.7962 13090.6979 5569.1135 7585.2911 16314.8182 13178.9334 HexCer(d41:1-OH)_M+H2CO2_feature2 16183.5261 596.9113 5674.3816 4820.3099 8430.6714 1062.8117 8486.9356 2154.5486 771.7397 747.5526 109.3542 128.8787 115.9677 99.8912 88.2790 83.2656 20507.6006 21024.9740 19339.8082 19420.4581 18872.3687 17276.6076 19070.5854 20883.2634 21638.7198 1384.8013 1304.5716 1122.2158 581.4698 10618.6514 2182.4180 9375.6741 6223.1393 4687.3443 7461.2073 3760.9174 2069.8977 1405.1353 591.4896 1760.9918 5090.6081 2524.4064 6124.1706 10916.2434 2694.3680 729.4624 185.2923 1146.8620 355.8628 9404.5291 3740.2119 2925.0345 4146.9610 7185.3126 2222.1003 4049.6477 335.8286 464.6972 11412.2768 8117.5227 9134.6741 21027.0691 6765.9315 18541.6840 6055.0164 3130.5724 2746.6247 8319.2521 5935.8005 HexCer(d42:1)_M+H2CO2_feature2 42944.6467 5411.2824 29632.3550 16159.4966 43182.5188 41197.5172 80638.6205 26130.2503 15294.2371 20003.5897 101.3987 426.8010 106.5593 150.7677 103.1743 101.1480 83593.9318 75167.0196 76232.1941 76385.6458 72800.8207 73614.0520 72939.5140 79508.6363 84330.2114 28023.4947 24983.4280 12359.1019 8351.1217 41583.2470 8415.8115 42010.8757 36213.5895 15613.7170 54813.4754 39285.6185 31171.3776 18444.8320 11137.6826 17204.9124 25622.7051 25200.6733 54113.5635 44056.8751 28236.0402 15537.4622 8903.6983 29508.3133 29063.1360 39504.7158 13988.6876 16702.3767 23391.5546 27940.6527 19727.7245 28635.9047 17782.9927 12010.7496 57831.6170 30983.7916 47254.1288 87531.3047 27593.2194 153786.4803 44628.4856 31358.5072 60363.2743 42314.8351 63672.0501 HexCer(d42:2)_M+H2CO2_feature3 25086.6220 6642.6188 32324.5146 18731.2176 28408.8618 41705.4622 55335.5033 26461.8052 17940.7236 23012.6311 108.9573 164.7755 96.4073 122.1184 105.5300 107.0606 40171.7712 41898.5633 52109.4860 50960.5755 41268.2210 53936.0208 40984.2912 41908.0240 44847.5621 16769.5734 21904.1456 10272.5142 11054.3590 31906.1211 14866.7799 42059.9612 40600.7416 18221.1002 42013.9460 35141.0186 42835.5057 25529.2715 16547.1539 19585.6927 29812.2899 36786.8182 73835.3279 35845.8787 37566.5590 19706.5560 8721.4102 36781.6472 37452.3086 33183.7706 16310.7997 19355.3883 32134.1226 23227.5499 21799.2189 40569.0991 21536.2351 12427.7986 46502.7298 23595.8642 46957.8629 109969.3713 27885.3872 285869.7148 31455.7762 30617.0261 55633.4388 28483.9588 41082.2048 LPC(16:0/0:0)_and_LPC(0:0/16:0)_feature1and2 264066.7293 98063.6809 182409.1316 161229.5860 212127.6523 539560.6902 457454.5049 305760.6144 198519.5696 269121.3128 230.7331 3625.9521 1191.5348 495.0769 141.8426 139.0851 312954.7366 312748.7027 295270.9419 296482.3156 307991.2051 310759.8296 312256.7549 323207.2510 290605.2502 223114.6694 220747.5403 203806.2711 201787.9833 260071.4716 148358.1385 235827.1831 308396.7069 215568.7341 413993.8050 444830.9738 412328.2094 295522.2772 234085.4327 195394.8533 224077.7060 269116.4787 370347.0056 223689.5317 284424.2333 265570.2417 245067.0934 441002.0915 493571.5530 195523.5183 146633.5759 207568.6651 222778.2035 177024.8017 305287.2437 507063.2011 314885.9922 241685.7278 410002.5126 220991.7740 319895.4664 328143.3921 268728.5432 968457.0278 474672.8411 518687.9705 642938.5705 387322.9602 528096.9728 LPC(18:0/0:0)_and_LPC(0:0/18:0)_M+H2CO2_feature1and2 486649.0435 212119.0703 327708.0234 285552.4996 431845.1029 622027.8346 550646.8893 384267.8709 263002.7883 328244.3291 213.1411 3518.9828 1200.9719 447.4106 104.3093 105.0801 486793.2211 426432.3877 451585.1902 429649.7498 437044.4267 438868.2365 469356.0555 473508.0006 437359.4034 272823.0291 263594.2463 239893.7781 236411.0497 530908.7612 344138.7314 491502.1075 682750.3639 443201.6922 513273.0770 653282.6442 537479.2217 397560.5832 350766.9807 438328.4834 468649.7304 576468.8276 763068.3269 473530.5894 438134.8879 361695.2393 348435.8636 557798.0495 623405.0523 346932.2644 256843.5422 377194.7296 419988.6815 322195.4423 412316.3765 585980.5388 472183.3846 364764.7623 526543.2289 374336.9175 643346.8905 496665.2416 449853.6015 1801162.0120 656347.1646 565113.9050 788118.6955 429421.1370 580379.6828 LPE(18:0/0:0)_and_LPE(0:0/18:0)_feature1and2 32067.7288 12059.4079 17812.7469 15626.1447 21499.3428 51950.4301 41086.2079 32199.3085 17394.3712 21355.8197 90.7232 1198.2651 327.7231 100.8515 104.5634 101.1014 28243.9379 30039.7694 30118.2923 31411.4787 30816.7711 30576.8386 29124.5177 30119.7576 28690.6395 23304.8108 24121.2155 15911.6039 15740.1282 30757.8442 20049.7921 29812.1469 37553.5709 27152.6519 39750.3883 42056.1108 38535.0011 21419.2939 19236.4709 24354.8918 22238.9796 33986.0196 43502.4678 23367.3972 27156.0896 23719.6633 21911.8068 40973.9417 44811.9134 17764.0292 11949.9265 23335.2177 21206.8088 18943.9908 29988.5378 42716.7999 35458.2240 21149.9995 38110.1961 26058.2767 39825.3481 33027.2783 26786.4316 123191.7093 48696.0859 38082.2213 60116.8059 34822.1698 48798.3734 LPE(20:0_0:0)_and_LPE(0:0/20:0)_feature1and2 23519.2605 8396.5023 13612.6055 11352.6234 17397.0482 26962.8329 22113.4727 15710.3756 11251.6279 13976.0005 89.3849 97.0614 94.6197 96.9055 96.4197 95.5431 20493.3004 18454.4497 17844.7617 18089.3879 19279.2833 18666.2808 18976.3482 19912.7120 18584.5589 11184.8294 11265.6857 9481.9958 8884.2197 21816.6950 12797.3392 19510.3637 30987.4472 17982.3671 22599.7996 27451.5945 22199.8023 16847.1676 14300.0499 17532.2824 16929.0765 24931.0691 32590.9811 21955.6377 17761.6531 14821.1774 13495.7240 27238.8530 31066.9501 13096.6773 10089.3444 15475.1493 17940.8723 12609.6207 17468.9352 24231.4079 19161.4164 13929.1563 20993.5014 14196.2037 25391.4262 21243.8651 19274.1578 77241.9873 28091.9941 23609.9050 33825.4957 17292.1155 26699.2998 LPE(O-15:0)_feature1 29617.1990 26997.0110 25198.2147 28568.3713 25611.1609 25722.8727 29338.7033 28058.3633 25213.1144 28329.0441 112.8166 128.1894 123.4741 118.5666 117.4793 115.3086 23503.1624 24385.3864 24381.8945 23188.3155 24667.2154 24260.5815 24221.2229 23613.1784 23843.5435 24222.2178 25266.3973 25018.1837 25721.2825 25853.9110 26216.4507 28370.2474 26989.2674 26198.6014 26708.9869 27145.0043 28140.5329 27493.5128 27894.5072 28512.2491 32123.6081 28433.2843 28775.8132 27415.8427 29644.8487 26469.1020 25723.9676 28250.8761 27899.8954 27166.0802 28795.2811 29978.0193 31556.3013 27326.0751 29235.7313 29658.8703 28645.8272 28564.4336 27166.6716 25119.7819 27508.3734 33144.4768 28658.5892 97964.9288 27694.6410 28011.8149 27809.9597 26057.7966 28922.1650 PC(32:0)>PC(16:0_16:0)_M+H2CO2_feature2 1277047.1170 513100.4626 835674.1878 627336.1344 853574.8544 1565723.7850 1470615.3850 944430.7084 631726.3031 943500.6608 455.5877 4262.0190 1331.6704 594.1758 344.5518 339.2434 1122511.8420 1142439.5060 1132061.6070 1128454.5950 1137660.9890 1159437.1990 1115206.4340 1140016.3800 1124800.4440 764960.3870 739858.4936 698090.1698 694957.5568 1152105.0670 679626.6839 1248892.8220 1383218.8720 1120530.2210 1231483.0210 1363695.2600 1379681.5440 903324.0915 725803.0596 1001891.8270 1053265.1440 1328354.0700 1856478.7590 1159373.3500 943203.2628 842274.7306 733655.6889 1298219.1990 1528246.8020 823443.0482 617050.4143 779688.4886 860054.2632 802129.4251 846236.2183 1254536.8310 1024702.1850 753616.9974 1211950.1490 1029169.5010 1325479.5590 1537469.9210 972549.3877 3081412.5040 1298881.5380 1429858.8530 1637712.6140 1053735.7120 1364011.7000 PC(32:1)_feature2 1763.0059 920.8961 1585.8222 2806.0559 1237.8074 97665.2501 73125.7065 81746.1753 28859.6384 61063.3580 154.4988 154.7852 152.5458 166.1495 164.9893 162.8377 41311.9863 53803.4460 47798.3119 49795.0145 47820.1763 45150.0525 45826.3506 48920.9106 47918.8953 38480.5970 41625.6393 21650.2515 23955.5849 1512.2659 620.7299 42997.0170 2686.5938 1314.8476 65762.7586 73378.6330 95788.1542 22755.9567 527.9412 2984.6295 395.1526 11711.8859 2532.7641 1735.5227 35590.4545 40607.8821 29123.3049 78675.9282 91991.9933 1204.4733 701.5254 1399.9231 2229.6090 1387.3821 34212.5106 66687.5030 60605.4311 19627.7381 64435.9672 3121.4992 2250.3191 2531.5384 246.7267 17278.9050 71259.4495 82392.8986 164356.6017 50715.9804 182225.1406 PC(32:1)>PC(14:0_18:1)_and_PC(16:0_16:1)_M+H2CO2_feature1 186771.1023 44784.7239 101798.2459 83889.5308 89808.8090 191775.0496 171858.1798 73459.5444 41772.2921 111453.6699 177.2332 195.8053 180.6181 180.4611 165.7207 166.8285 114383.4269 111952.4220 109185.2308 99264.6166 108453.4866 109055.3859 107237.9808 113092.7874 112403.0338 36298.8702 34203.3107 34754.2321 31594.1394 100153.1232 62696.0282 118232.5236 91605.0384 100475.4295 128493.9336 127713.9175 186160.7187 75551.5620 59626.6495 96733.4921 93132.9176 142270.4020 185917.3237 112826.3878 74773.7839 67603.0758 62673.9772 103301.9346 184975.9919 76754.1171 56305.0158 84776.7716 92174.5771 85676.9081 67271.6881 85772.7439 73565.4255 69765.9749 135900.2548 126348.2160 148341.6039 208807.4402 83279.1781 492349.3140 59120.5727 142297.4236 234066.5108 115322.2598 187893.2373 PC(34:1)>PC(16:0_18:1)_M+H2CO2_feature2 1425214.8270 546000.6174 1077650.4110 1048145.5930 1040928.2140 3350021.0640 2941875.1610 2226004.5650 1172939.0050 1904369.7820 189.6336 3521.8376 991.7848 196.0846 189.9835 185.9548 1831500.2900 1858847.6910 1836274.4510 1815061.5310 1824700.3890 1865957.3650 1835985.0400 1827521.9940 1842912.7490 1448023.5930 1418270.5270 849548.8395 868222.2241 1236243.7350 886421.8193 1306970.7940 1552645.7830 1192127.6800 2832835.4180 2896448.6130 2896087.5570 1483492.3960 903835.4132 1025111.1910 1059949.0590 1610301.7000 1791813.1750 1347455.6880 1774028.1890 1786540.4590 1324365.4530 3086234.7050 3456241.9480 981769.0248 643177.9163 1044475.0980 1221304.5350 972583.2102 1448192.4590 2589815.7030 2376584.1990 1213273.4900 2783329.6600 1227012.8860 1731602.2980 1855045.3890 1236971.8430 4360919.0810 3093793.6680 2309636.6590 4536371.0000 2259020.9660 3686251.9790 PC(34:2)>PC(16:0_18:2)_M+H2CO2_feature1 1498379.8340 791549.9548 1195826.2070 1625107.9210 1167447.3780 1429486.1830 2004648.2360 1004024.0630 837320.4698 961243.6426 150.3462 999.0547 210.3233 153.0276 157.4581 149.7553 1259424.3890 1248770.6080 1250189.1640 1251277.2440 1258259.1550 1276793.1630 1244855.9750 1254151.2940 1249996.4650 760076.8016 728921.3276 694793.3064 684227.2179 1445949.1060 1197010.8530 1443814.8700 1597486.8520 1361322.9290 1303527.2850 1688687.3530 2004184.3220 1186155.4160 1181430.2630 1127732.4990 1218065.0530 1719037.9810 1641166.4880 1272806.5070 1137939.6720 1055332.9320 992784.1594 1308081.0590 1336071.6870 870985.5335 780617.3938 1304390.4180 1216277.8640 1434147.2240 1425345.9470 1389327.6690 1151812.8150 1286453.3800 1295022.4690 1433096.6210 1716034.0460 1611707.3140 1336988.1560 3921503.0350 1510632.6950 1273031.5150 1748024.2580 1060900.7700 1386611.9280 PC(35:2)>PC(17:0_18:2)_M+H2CO2_feature2 47725.1994 17000.1300 24278.8753 25159.4690 24211.0711 32061.2285 30389.6937 21001.2619 18475.7555 19101.0870 170.0125 180.4706 166.7042 151.4955 142.5058 140.4637 29116.0582 30000.5198 27926.9583 27753.7718 28239.9994 27216.8265 26850.7830 29134.0577 30744.9180 18868.2911 15886.1977 17038.0596 13594.4878 28562.0363 27639.9539 33020.9340 39595.8454 28616.0148 28538.1140 37276.2586 34615.4146 26014.2571 23973.2162 20559.2046 30247.1857 42001.5238 30843.7955 28633.4005 22097.9714 22810.2300 22168.8429 32469.9195 26853.0279 16630.2702 14248.7446 28002.5605 23256.1051 24732.2174 32803.1104 33268.1434 26207.9633 28983.8247 25397.0677 28655.2412 33710.1912 31854.5635 26526.5727 88274.3258 35135.8325 31925.9098 42632.3368 21847.7582 27718.6914 PC(36:0)>PC(18:0/18:0)_M+H2CO2_feature3 32827.1432 14715.8614 24758.5548 15704.3287 25105.9166 31674.3208 28981.2868 22190.5264 17683.5422 18490.2899 152.2032 149.8647 140.9862 192.8393 141.6043 128.7860 32379.6659 35776.5166 36863.0151 37098.5256 38687.0074 34373.6383 34804.3756 33595.9856 35787.3196 15916.6048 16228.9639 12776.2426 12896.9618 37703.4675 24813.4782 38463.0675 38202.0715 32635.5759 33287.5940 37506.3125 27857.4789 24788.2151 22944.4473 25482.9396 27574.5587 38636.6953 39320.2459 30613.4115 28420.6855 23396.0866 21520.2057 29934.5172 27734.9711 21097.7772 15412.7660 25963.6348 23781.7654 23239.3439 27994.5154 28334.2503 27495.0609 24089.7927 31197.8778 24697.6960 36981.0608 33252.7269 27779.7165 67473.5856 35970.4778 29702.1501 38651.2100 21316.7858 26061.9091 PC(36:1)>PC(16:0_20:1)_and_PC(18:0_18:1)_M+H2CO2_feature1 536975.1209 294035.0219 475224.6010 407353.9786 485172.4834 1158501.4430 894600.8399 810816.9182 501176.2897 591071.3476 163.6821 944.1579 195.9092 205.7871 176.1868 171.0265 679070.4216 675677.2467 673063.4882 666330.8272 691097.7011 683783.1527 655685.0275 673261.2606 687332.5620 503459.1208 497006.0867 369314.8342 364681.6757 634557.2112 439259.5128 583690.5425 664366.5849 497829.5962 958738.4519 1059875.9900 877476.7900 608135.7541 452796.3709 399856.1679 515644.4212 606781.0450 662460.3305 563392.8032 661719.8665 625943.7448 556767.8273 990970.3666 1051574.9480 347469.9725 363708.0485 569890.2875 486363.2341 417400.9512 677235.9288 946806.5588 897903.7295 573355.9661 942363.7072 536282.8883 700762.0712 700390.3619 522268.2749 1878914.1260 1152059.8230 808355.9314 1613595.9660 767789.6746 1319815.3490 PC(36:2)>PC(18:0_18:2)_M+H2CO2_feature3 1676207.9290 1090062.5070 1567761.5340 1408366.6170 1580837.4860 1837351.3410 1517527.3150 1381927.9950 1199216.6680 1121119.9000 164.9188 1644.1119 906.4395 164.3771 168.2204 161.8611 1555922.0540 1562950.6350 1562908.1050 1533917.3030 1605125.5840 1574449.5260 1549934.7070 1525269.3350 1581111.4260 996632.3691 1002403.4810 984678.4945 1011688.0290 2014201.5350 1619600.0840 1926290.2780 2022899.1320 1639848.7940 1680242.4310 1921207.3370 1609137.8980 1606428.7340 1518352.1120 1440023.3320 1672248.6520 2026167.6740 1853552.6830 1702653.3900 1552435.0590 1476870.9340 1335205.8840 1792903.4280 1624636.5950 1069565.3830 1083234.4650 1865905.7590 1573407.6980 1568412.9870 1966386.4310 1745792.0840 1732490.9200 1770157.3300 1670532.8090 1564620.7740 2135866.9050 1850027.0180 1802357.8690 4570771.2830 2172709.6870 1816672.2280 2200298.6450 1424593.5610 1697830.5460 PC(36:2)>PC(18:1/18:1)_M+H2CO2_feature2 223232.7686 77538.5621 84376.9392 128610.6070 81775.6692 211448.9452 286370.3011 111687.1328 126238.3753 187108.9448 197.3362 187.3465 189.1166 188.2949 192.1845 191.5064 126578.1975 203004.5059 217455.1632 199151.5106 215438.5381 148374.8218 206551.2081 207947.1731 139768.0005 121414.1482 109589.1997 87479.7485 82648.6733 157243.9860 138848.6705 182911.9487 206539.0937 173336.2548 285928.6615 317130.6074 297163.1679 121937.2882 86207.0346 167232.8370 160331.1153 286606.1903 246528.4425 161911.1564 186974.6758 206183.3966 139980.1739 298274.2395 340586.5764 105837.4011 94731.6372 162818.0545 97016.0826 90398.3057 203832.0732 182079.1885 224174.9367 176362.9636 270966.8959 113712.1381 254625.7141 238810.4456 175285.8674 657290.8346 340040.8693 235555.3854 512321.4414 155972.4835 364106.8571 PC(36:3)>PC(18:1_18:2)_M+H2CO2_feature2 392622.2460 202671.2174 279100.3412 311090.8354 264523.9189 336389.6827 334956.8815 230072.6401 201982.9590 203151.8215 177.1582 167.4432 168.6062 167.3089 177.5885 175.0446 297510.0733 296613.3186 293314.6016 295685.6893 295310.0756 293107.7930 296449.1917 292990.6097 299803.5815 163658.7358 161195.7574 155008.6598 157922.9322 333876.9316 290140.9435 358739.2068 388706.4624 352251.7648 306412.9088 384878.8251 356796.0600 264572.7125 298544.6522 298866.7150 288121.5396 480536.7165 430554.5282 308368.1213 262974.5705 281321.3210 240792.5812 318060.4934 315531.6497 214203.3180 177076.3945 320889.6875 297283.0499 271527.9001 357315.8821 298199.8697 285621.5192 312486.9196 303108.3046 305175.6945 456717.5199 396930.9837 335079.9984 1123048.0200 407193.8145 291951.7113 431194.5444 243025.4105 299274.3936 PC(36:4)>PC(16:0_20:4)_M+H2CO2_feature3 1238104.9250 592383.0709 1016170.2470 1450706.4270 1003732.3100 2966530.5710 2913734.5060 1847104.4460 1057988.7490 1733988.4070 144.0104 748.4926 149.7603 153.2244 140.9914 141.2411 1668979.3730 1684541.3340 1676383.2200 1617929.1540 1642548.5420 1620294.0150 1596294.8600 1691122.5060 1721406.6320 1923845.7650 1838374.7400 1168965.1060 1119058.8990 1159851.6730 828873.5861 1369208.1420 1556187.2020 1183248.8200 2379156.7550 2571239.8310 3263625.7300 1275125.8530 792330.6003 1070282.0330 1197255.7750 1504033.5440 1699108.0830 1322114.0460 1371886.9620 1436244.8050 1140552.1200 2621284.0970 2885422.8530 815588.4328 694702.3479 1024813.0090 1052369.9770 1118791.6540 1332469.0850 2214713.9970 1853758.6570 1050509.1710 2164698.9130 1338444.9330 1662044.8690 1603832.6830 1153078.3250 3463294.7520 2256506.1280 2043754.3790 3610558.4260 1857463.6940 3003119.8400 PC(36:4)>PC(18:2/18:2)_M+H2CO2_feature2 95403.2446 39152.5144 53720.0751 68235.7628 51154.8671 69290.1464 77332.8047 46437.8666 39983.1139 42283.5446 122.8137 121.0306 122.8832 135.3538 135.9861 133.2429 61724.4570 70793.5152 62365.1485 62270.9134 63987.8029 64273.3374 61388.0713 66804.5112 65700.0701 39298.5811 40422.4803 38454.8930 39788.3277 76697.5681 61772.1758 75354.0684 78924.8839 73555.0267 63670.9147 82827.6461 85326.8466 61184.1791 60040.9601 56985.6408 58422.1785 88392.0653 98876.2885 47147.0168 59708.0381 55323.1401 43403.5281 66179.8617 55928.7744 41518.9714 37273.4535 74774.0283 61805.8885 70688.3184 85410.5668 70147.9992 62703.8738 69266.9536 62988.6721 62247.4310 101947.4416 86752.6347 76366.8713 318484.5785 93491.8596 60122.4387 82712.3716 49513.0480 66451.3290 PC(37:4)>PC(17:0_20:4)_M+H2CO2_feature3 28938.8653 11054.4052 18083.9887 21143.3944 19448.7720 49252.5786 43564.9355 30196.8434 17316.5226 26069.7522 151.2049 144.9504 140.7778 143.2545 153.1323 147.5432 26842.8377 26846.0187 27282.2776 25916.4592 26601.8034 27686.8538 26080.3054 26390.1950 27449.0019 31599.2040 29868.8086 20793.7454 19243.8755 20122.9724 16678.7599 25774.1262 33108.5574 20035.4190 38432.1735 45499.9074 46927.6423 21799.6665 15630.8528 16989.4380 23844.7362 28357.3808 31096.1803 25117.0726 22216.8802 22113.2201 18089.3373 43242.4028 43545.7790 13082.7837 12706.9106 20126.5855 19315.4193 18984.5315 22300.6928 38551.8368 31368.8433 18067.7710 33300.2033 21456.8802 28222.5713 29734.7168 19382.4443 76432.2844 40409.2653 35129.7618 64074.7969 27795.7805 51214.0984 PC(38:3)>PC(18:0_20:3)_M+H2CO2_feature3 54383.1469 20680.7163 41339.1676 39589.1672 39945.4326 47151.3358 39241.2348 25981.2288 22697.7928 29982.3556 195.1743 382.1719 215.2094 162.4094 165.8660 160.9347 43707.2011 34718.5384 36486.3779 39036.5077 29843.5395 37242.8555 40874.7974 33088.5924 42719.4425 21957.9704 18566.5428 24558.7847 19527.8568 49894.0103 27531.3604 49271.8815 57103.2548 31522.1491 37475.8768 43089.5902 45893.2643 26434.6986 24358.6376 31066.8023 45696.4204 36171.0418 58930.2815 43691.2958 30478.1203 24914.4231 30203.8227 50938.7921 36443.1081 23673.8231 29757.3615 41570.7973 39216.1904 36322.4989 32662.0465 46637.4305 28057.1329 33960.3871 42183.1120 55756.3650 49117.8225 79948.1939 42015.8035 166851.6995 55378.2720 53465.7146 70301.1142 37710.6506 54304.4305 PC(38:4)>PC(18:0_20:4)_M+H2CO2_feature4 1473370.8950 801563.3236 1306620.2430 1162737.2740 1405998.6090 2739237.8110 2137320.1560 1794804.9160 1216803.9160 1532980.0540 161.1163 493.9887 164.1541 160.4656 157.8635 158.5236 1603123.3440 1614742.7330 1603588.2460 1618374.9080 1606407.7230 1602087.8880 1581291.7170 1596007.9400 1639144.5250 1700906.0460 1581430.9350 1213286.3820 1215929.5000 1532586.2150 1038932.7800 1572791.2150 1961457.0000 1254177.5070 2154859.8190 2407506.2340 2208750.1480 1375524.3020 1035964.1220 1174285.5970 1537688.8530 1576967.0380 1897373.7060 1563492.6710 1439629.2200 1338726.0800 1269628.2010 2423651.8990 2473054.7060 889265.4006 960828.6377 1318271.1340 1312576.4310 1184020.6850 1422068.3520 2120205.8430 1895933.5620 1258701.4660 2048087.1040 1369680.7990 1626112.9680 1771987.5210 1348641.5740 3799528.2620 2286547.9150 2001813.9610 3176372.5130 1677688.7790 2700846.1820 PC(38:5)>PC(16:0_22:5)_and_PC(18:1_20:4)_M+H2CO2_feature3 307109.8020 132121.3310 229489.5429 312891.0894 227624.0741 656555.4474 611002.5601 389968.4361 221230.8507 388407.3007 168.9136 182.7121 171.1470 166.5543 168.4592 166.7142 366134.3501 377147.6457 377657.4664 366476.8916 373595.3551 375419.4442 363836.1180 370289.6916 377659.5826 328391.0463 313258.3542 214873.4123 207513.2156 252960.4464 186158.8338 302398.7093 350172.9982 260228.2350 541733.8007 582502.1640 721079.1552 286608.5166 193208.8147 242239.1737 261988.8130 366988.8854 442257.4004 273968.7830 316486.9559 332657.1886 256378.7391 603010.4841 687794.9190 177708.3284 157757.7697 235880.2938 240449.4529 234779.0678 315737.9255 500193.4782 428791.6293 248069.2258 498784.0000 293047.2788 432591.4950 405712.6889 260894.6487 945268.1198 571325.8121 481625.2117 936704.5052 438138.7856 724628.7896 PC(38:6)>PC(18:2_20:4)_M+H2CO2_feature1 75786.8071 24049.3421 41621.3652 79330.1799 43015.4887 81959.8779 87622.8221 45850.9913 34315.8756 46968.7572 127.1433 129.4329 129.3755 135.2765 135.6330 130.7908 57483.2082 57061.1990 57111.6945 57088.9978 56527.9056 56574.0927 54485.2261 58457.6343 58369.2828 47819.4042 44115.8617 36208.3584 35328.8283 54621.8351 36352.5697 57631.7518 70172.9813 53002.8377 63450.8896 82717.5949 108191.9748 45901.7255 36473.6641 42675.2743 51312.0194 68364.7314 102691.7913 54063.7904 43441.7230 39744.2009 35193.6813 71697.7482 77633.1451 35284.9186 29706.3970 48858.0261 47959.8754 47848.3695 49257.6734 77088.6554 55452.3064 38787.3740 64036.4754 57475.2853 89237.7048 89351.2517 53134.4662 275406.0539 84249.0224 77100.6739 117321.5905 56331.5735 97889.4548 PC(40:5)_feature3 44465.0880 17757.1897 32371.8350 46188.2219 33271.0191 65794.5402 67031.3437 40903.3205 25412.8809 45029.6497 223.5445 221.9470 227.5338 215.5590 213.0435 212.7705 45275.5553 43941.1188 44926.1461 46332.9275 43012.9834 46442.2113 45158.2845 46733.0180 42711.9982 49656.7310 43854.3629 33385.0036 32606.0897 36889.2430 23652.5881 41005.9092 51938.0147 32203.3997 61860.2850 63862.9454 73031.8395 32571.6219 25107.7140 30702.3950 36998.2508 42397.5686 78696.6143 35209.3153 35671.9953 39196.2777 25126.2686 74479.0704 68625.8175 24942.4866 22008.9300 28995.0479 37470.3826 34422.0761 36134.2021 69323.4976 46577.3944 31200.3224 63850.7411 42702.6344 59107.0796 84132.5824 40344.0732 194813.2523 62282.9674 71147.6722 93398.4244 54051.8024 87780.0002 PC(40:6)>PC(18:0_22:6) _M+H2CO2_feature3 50262.3512 21884.4468 41100.8148 95349.3541 43857.4490 37352.9264 61101.0361 29723.8962 20376.7294 39179.9396 145.4468 146.5534 142.1221 145.8560 142.7916 141.2713 37927.3462 39714.3757 38763.4694 38295.0296 39400.8966 38982.1914 36814.1455 38491.9303 40011.3557 27952.2230 26025.7894 21042.8831 22245.2135 47115.4151 21661.8144 38447.0198 69674.0422 33246.4092 30536.1553 49079.9208 85161.0721 31675.6675 25605.6968 29242.7144 45367.5505 39860.4761 53734.7936 43540.2302 27470.5800 19297.1571 24089.7926 36731.6678 34309.8768 31925.9167 31693.7775 37895.5153 40598.8699 49677.1324 27236.1026 49403.1645 30512.7564 21728.5391 35202.5702 49721.9037 49434.4943 54030.5389 43658.7403 121344.8192 36989.0382 41722.1352 45110.8257 27473.4768 39980.6008 PC(O-32:0)_feature1 45573.2611 11539.1274 27576.1933 17215.0834 31683.3767 40847.4171 42397.8447 21611.7330 15693.2190 23456.4598 166.0320 177.5318 159.7337 155.9483 160.3704 158.4315 36088.5063 38299.9947 38400.1113 36840.7132 36675.7256 37155.7923 36280.3142 37376.2238 38090.5916 14884.6657 15144.1950 25032.7289 24019.0988 40409.2355 14466.6711 45539.1479 44802.0012 35904.9990 31770.2682 35081.7987 45367.9074 27729.3637 18045.7851 27315.2647 36636.9115 36016.6494 104514.1262 39017.8510 23359.3665 19542.6018 15243.4518 36864.6139 37366.5324 25393.3363 22552.8699 20343.0850 25415.0333 28162.0065 22029.0758 34612.1286 24389.0255 21498.7335 35406.9223 33888.6369 38730.2496 86134.4125 28181.1099 186978.0299 39203.7650 51002.9218 50087.2404 33634.8241 45063.6025 PC(O-32:1)>PC(O-16:0/16:1)_M+H2CO2_feature2 33410.9497 9527.2900 20936.7471 16096.6988 18155.3334 62165.3078 54691.8843 28596.3198 15076.8216 30495.4657 166.3675 381.8825 218.2094 179.3115 157.6026 154.4116 36909.7516 38734.6308 37095.5705 36203.2760 36207.4948 36877.6144 36029.7063 38895.5642 37403.0850 16687.1694 14798.3668 16254.8698 14471.8554 33154.6135 14949.3940 30491.8095 34407.4064 29922.2905 48761.2058 49973.1153 51671.5250 23020.7357 14074.9568 20562.4341 26581.6916 32066.5682 37858.2579 33632.9977 25353.1750 26256.1977 17164.2119 58110.3270 57081.7064 19237.3812 15087.3560 20175.9739 20971.6521 18550.1693 29317.1869 55707.2739 37471.9381 19415.1645 43397.1692 29885.3586 25045.2129 32481.6152 21591.1395 75952.4264 61194.0385 75701.3692 112578.7958 54170.1340 79094.6350 PC(O-34:1)_feature2 90665.7221 16751.0430 48422.9411 33791.4172 56398.5255 103170.5088 102908.5483 50165.5937 31284.1381 50068.3881 180.9431 177.0447 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142443.9284 246219.7568 259545.1952 181834.1000 265912.2833 438198.4875 264343.5898 208864.7811 239891.8411 151.1727 742.4325 153.9866 155.3481 158.5954 156.2315 305611.7769 311210.7993 216778.1036 308848.7175 321619.2090 230158.5266 224541.4908 329543.7714 321317.1053 211183.0946 217204.5281 193085.0874 138319.5269 355380.3683 225171.9142 248229.2076 398140.5791 212402.2018 216424.1846 296647.3337 427800.9255 156744.9952 139468.4453 193954.3505 205814.7918 374621.1982 376253.3320 235717.4569 276332.3772 264410.4760 195464.1077 338878.2425 345661.7097 214205.4985 119093.5356 281651.0325 280701.1786 283011.3897 258917.3670 329573.9253 321919.2208 151679.9467 227926.4745 305821.9914 250072.5048 343319.4796 307083.6664 737336.1467 402322.0428 225068.3471 295027.8671 279579.3364 337150.9597 SM(d36:2)_M+H2CO2_feature1 37926.3197 20058.3581 31066.4336 28168.0699 35817.6970 47029.5170 40189.7671 29824.8556 25433.8312 30326.5369 156.2785 165.7167 161.2788 158.4373 145.7063 145.8825 33998.6227 34836.7655 33489.9971 34732.2921 34443.4081 32276.5595 33378.5013 33709.5558 35874.0267 24523.1110 21181.9140 21322.4136 20160.4475 43598.3643 34351.6913 39359.7749 49933.4644 34248.4407 38836.5963 52784.1899 38442.0601 32157.6969 30689.6095 26594.5365 36388.1157 44754.9008 39685.2421 36311.2859 32415.8113 29707.3930 28117.1274 41791.2925 34991.6040 24989.7295 21972.9174 35365.8261 32490.9448 29449.4159 34038.2664 35316.2528 33828.5621 32794.7420 37229.8597 33020.7987 42364.1481 38302.8797 36435.8113 100761.4876 44065.5487 32926.6226 44678.1562 29220.9569 32367.9397 SM(d38:1)_M+H2CO2_feature2 158924.4198 54720.1965 87195.4285 66496.4728 86374.3215 145883.6229 126696.5277 86461.4740 62583.2984 80119.3342 146.6304 153.8951 158.2339 183.6945 158.3466 152.6512 116476.6722 122344.8722 118385.6469 119301.5461 121667.6109 119908.9537 114951.4512 117907.9610 122177.8896 70333.6084 69004.3596 56063.9706 56686.6916 129400.6541 86752.9726 138381.2005 155584.7757 105834.9383 114511.5798 141056.8955 108616.9034 69746.9931 60125.8443 91451.3390 109654.9225 138256.3424 151635.3751 119480.9797 86031.2437 82302.6995 60865.8482 128514.2095 111706.8761 76150.9264 53209.0279 119063.8735 105292.5628 80400.5312 95640.9691 140296.8282 112856.4748 62028.3478 117078.7303 138463.2711 139244.4770 157405.4917 117302.8252 352598.7627 151239.5333 119306.0846 194432.0307 108371.6227 149986.6955 SM(d40:0-OH)_feature1 37287.7633 21603.0793 31351.8389 25380.2844 32539.3453 80318.9573 65063.4171 57133.5333 35468.3547 49296.4901 112.4317 128.2525 119.6016 170.5931 137.8662 135.8868 50283.5695 50160.7653 51312.6213 50698.4614 52323.8766 52962.4503 51392.2969 42802.8627 55064.8507 37354.0848 41351.5253 26315.1520 29951.3968 45316.4030 37598.6953 45882.7708 48436.1433 39394.0534 71543.3394 65701.1804 57706.2841 42844.3622 31539.3946 29073.0232 32580.3906 47333.9419 42104.2130 30034.5213 47850.4538 44645.2090 36623.8915 67428.1199 66663.3137 24689.8119 18924.9325 39472.6159 34476.0837 30678.3710 52353.6526 61891.8106 60083.9792 32517.2702 60893.8632 46909.7122 35458.4663 39440.5506 43049.6702 55385.3587 71857.8192 55920.1683 81106.2735 38778.0851 73344.5744 SM(d40:1)_M+H2CO2_feature2 358306.8309 180050.6460 269789.6116 210592.0089 261555.8232 596955.2935 461367.7651 379887.0255 271564.6012 326477.0009 135.0588 198.4012 114.6698 131.2121 108.3026 103.5428 446829.9973 455436.9327 442294.9778 438834.5308 436627.6567 419098.1826 438013.7651 451492.7438 461630.7999 369274.9631 335115.0964 235965.2828 222101.3023 405161.2273 297708.6141 400770.8995 433882.8136 338038.8139 518921.2480 543805.4790 461437.4116 316348.5884 244220.8983 277240.2108 315460.3375 434049.9776 373485.5959 327601.8837 335181.4332 316974.3269 267635.7742 485200.5409 491136.3219 216318.9009 162701.4191 362123.4519 294503.7766 251200.2291 414909.6513 498817.4436 438791.5572 305129.5248 463661.1432 411422.2797 397219.2976 371008.9259 324398.6331 760649.7494 600851.8899 454310.9665 835122.6426 401852.5859 566899.5513 SM(d40:2)_M+H2CO2_feature1 21781.5045 12324.9736 17302.2787 17893.2534 15359.8602 62494.1864 34590.5980 25023.4773 18455.1441 35215.5641 155.0855 195.3024 179.9948 184.5334 163.8523 203.7050 39008.0339 36029.2765 37611.7832 27264.5695 39517.5692 39471.6568 27486.1733 38308.7659 40481.0189 46219.3443 46391.8492 26424.5662 26273.2991 20109.9051 14742.1137 23796.2341 38886.2424 19926.8259 60050.5994 41066.5121 55562.6483 29237.4178 26998.6693 22694.2081 23380.1978 33114.9967 30199.3837 22184.1675 33090.2495 44803.0773 24516.0861 72108.6540 67431.9861 13803.6214 12634.0310 28653.7274 18897.8514 20115.2343 22933.5298 57450.6373 49669.5425 21160.6977 57002.3530 41163.2804 46871.9888 34505.5158 23700.0157 109914.6542 64378.1064 51323.1972 93205.2371 45183.5064 77116.1339 SM(d40:2)_M+H2CO2_feature2 46232.8596 30780.1195 48089.4590 39436.3635 53967.3492 86093.7750 53979.5983 54348.1416 42654.6370 46343.1928 194.3777 144.7759 150.9974 140.3550 139.8283 141.9031 52998.2026 57189.9164 52679.9869 55623.5940 54872.7889 50575.7280 53115.0333 54168.2660 57016.9966 32745.1966 30150.4865 27309.3047 23560.0909 65602.1670 58881.1700 59323.4344 74303.0353 51239.4286 69881.3697 79320.4225 52538.1396 52123.4128 57411.9754 39223.2874 51109.0304 66834.9098 50065.1477 45525.5699 46466.1282 44950.4730 53786.9534 72516.9089 52366.9154 28174.6485 27020.0143 64975.1504 48146.2188 39465.8600 81521.4884 56768.4416 63176.8357 69446.7478 68093.5573 60240.9728 61665.4949 55467.4147 50759.9007 152748.3744 75912.7288 45025.5757 83396.3675 41960.4617 48416.6881 SM(d41:2)_M+H2CO2_feature1 45931.4789 40125.1961 48057.8074 45232.9627 58125.6205 75538.7578 42243.6666 52241.5979 42883.9015 39491.6752 175.2808 185.9653 133.5268 188.7546 127.8711 124.6114 55096.8172 60874.9730 58737.1361 54275.0490 54974.2929 51523.1440 54020.7976 58691.1421 60916.7654 26568.4750 24456.2917 24376.1949 21493.8322 60936.9015 63489.4423 65426.4209 78537.0782 52782.2982 65585.9082 64855.3355 49910.2793 53697.0519 48365.7760 40860.3971 64436.4678 75900.0549 50210.1698 49677.7721 48198.5052 45697.2907 47314.6755 67816.3726 48038.5203 30236.9149 34512.8281 81896.6626 47645.5500 44681.2862 71747.9815 53689.8624 51167.7699 71752.3255 61925.4584 75545.2275 63793.6721 56865.8155 54437.1502 163784.4857 68557.0091 50660.1802 82708.0983 38819.3657 51135.9811 SM(d42:1)_M+H2CO2_feature2 519507.0253 228364.2870 371131.8336 280962.0931 375405.5740 944755.2628 718434.7922 534805.5099 367211.5750 534353.5567 131.6718 149.6076 138.9644 146.6072 117.8751 115.5856 644789.4539 622730.7326 613180.8959 637744.2155 608696.1298 578576.2261 606373.6040 643294.3181 655355.4460 468596.3945 432855.6618 335793.5856 310697.8766 553260.1694 370404.3631 539922.3743 600195.5771 469612.4738 793363.5045 782383.8905 695303.0598 454150.8520 294351.5619 418461.1635 467215.9250 576794.4758 543681.4245 475130.6430 452334.0249 445533.7536 347986.1550 765568.4078 734806.4546 321745.3967 247493.4376 442500.6515 374697.5697 346476.7666 506481.2748 810847.3360 627597.9836 341069.0439 677434.3530 596830.9873 531561.8302 562228.9317 481026.0539 1121766.7180 834580.7939 732436.1698 1199443.6970 597679.0471 937805.5179 SM(d42:2)_M+H2CO2_feature1 648894.2941 244433.0048 443853.2982 315556.2371 462065.3577 1084678.4920 902138.1997 660258.5932 409360.5751 604237.2299 160.1657 157.9361 141.7749 187.6241 137.6967 125.1613 672022.2328 689430.9063 720740.1334 688946.3673 694551.5068 681979.5527 669439.6666 698815.1899 696867.6719 518220.7332 506676.3557 361138.0939 357012.4207 652994.0367 373064.7683 626132.5167 707143.1987 561210.3069 954697.7479 971486.6316 927229.6767 536179.7957 458649.8188 470497.0294 512781.3070 708534.0534 795386.7757 574585.5728 604931.1040 599258.8299 469522.7986 975783.8912 1064785.0970 424760.0403 283295.9149 469464.8870 479069.2878 371040.2659 621464.5878 912210.3586 767028.4291 493793.0455 873864.2601 655421.1890 634531.5898 725685.2622 518698.6852 1627238.2990 983702.5236 857717.1189 1424170.0560 708175.6019 1042217.5680 SM(d42:2)_M+H2CO2_feature1and2 194325.2756 125487.1381 163478.7513 147938.1845 212570.7308 32813.2308 213563.9472 217479.1341 167541.8530 193691.6579 139.3300 186.0567 140.5126 142.2169 126.3924 128.0839 221245.4113 220306.0767 223531.0209 217900.7959 219623.2772 207645.4083 218236.6922 219097.7932 229289.7263 122933.1238 81097.6259 106856.3740 100271.1770 271655.0151 206305.7843 241359.7970 183716.0371 215196.5637 281986.1518 317686.1229 224059.2076 226852.1687 232765.0274 172051.3894 224548.1715 273876.3343 204456.1543 192636.5502 226604.4478 205274.7333 139068.3522 304531.2694 259731.5651 126898.7113 116999.2809 266051.8750 185802.8300 159242.3959 298446.8051 241913.7534 251272.0367 165793.9837 254144.1347 238665.0123 219767.5801 216295.9267 127581.7969 509886.4742 278703.9467 219620.5391 329603.7714 180234.9676 220004.9550 SM(d42:3)_M+H2CO2_feature1 135120.1338 48396.4165 89288.1553 64560.5851 98358.5855 177525.0970 151627.4652 98928.4537 70519.5433 96350.9235 218.4437 493.5205 194.1822 174.2619 170.3270 161.2360 118055.5691 125741.8844 121107.5045 120954.4153 121291.0745 119572.2161 116831.3116 123162.6702 123547.2146 77791.0205 67806.9882 71874.3868 65865.5885 139690.7293 71076.7907 120709.7506 151354.3159 104890.2708 143898.8237 174966.2247 151029.2606 108053.4423 95578.9596 85626.5163 105600.7849 130154.4464 160942.0081 104838.7656 101955.9192 85993.0392 80466.5412 154832.5312 164582.5983 77051.5452 61808.5454 93503.9670 86729.8987 70088.4966 106455.6531 153266.0437 113858.1782 101499.6329 153528.1849 134407.0558 122615.4841 151230.4414 99814.3264 403078.2246 152390.9061 143624.8952 202451.8565 112369.0632 144653.4178 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name pubchem_id inchi_key kegg_id other_id other_id_type ri ri_type moverz_quant Cer(d34:1)_M+H2CO2_feature1 5.4 536.5048734 Cer(d36:1)_M+H2CO2_feature1 6.35 610.5414234 Cer(d36:2)_M+H2CO2_feature1 5.55 608.5256934 Cer(d40:2)_M+H2CO2_feature2 7.04 664.5890334 Cer(d41:1)_M+H2CO2_feature1 7.42 680.6202934 Cer(d41:2)_M+H2CO2_feature2 7.19 678.6045334 Cer(d42:1)_M+H2CO2_feature1 7.57 648.6310134 Cer(d42:2)_M+H2CO2_feature3 7.33 646.6151534 Cer(d42:2)_M+H2CO2_feature4 7.24 692.6207034 Cholesterol sulfate_feature1 3 465.3037634 CL(72:8)_feature1 7.68 1447.964653 FA(20:4)_feature1 2.69 303.2325634 FA(22:6)_feature1 2.62 327.2325534 GTInternalStandard_PC(18:1(d7))>PC(18:1(9z,d7)/0:0)_and_PC(18:1(d7))>PC(0:0/18:1(9z,d7))_M+H2CO2_feature1 2.38 573.3901734 GTInternalStandard_PC(33:1(d7))>PC(15:0/18:1(9z,d7))_M+H2CO2_feature1 4.89 797.6050834 GTInternalStandard_PE(18:1(d7))>PE(18:1(9z,d7)/0:0)_and_PE(18:1(d7))>PE(0:0/18:1(9z,d7))_feature1 2.42 485.3374734 GTInternalStandard_PE(33:1(d7))>PE(15:0/18:1(9z,d7))_feature1 5.12 709.5521834 GTInternalStandard_PG(33:1(d7))>PG(15:0/18:1(9z,d7))_feature1 4.53 740.5472634 GTInternalStandard_SM(d36:2(d9))>SM(d18:1/18:1(9z,d9))_M+H2CO2_feature1 4.54 782.6385534 Hex2Cer(d40:3)_feature1 7.2 940.6708134 HexCer(d40:1)_M+H2CO2_feature2 7.01 828.6578034 HexCer(d41:1-OH)_M+H2CO2_feature1 6.92 844.6522334 HexCer(d41:1-OH)_M+H2CO2_feature2 7.08 858.6680234 HexCer(d42:1)_M+H2CO2_feature2 7.27 856.6889234 HexCer(d42:2)_M+H2CO2_feature3 6.98 854.6733334 LPC(16:0/0:0)_and_LPC(0:0/16:0)_feature1and2 2.32 540.3306434 LPC(18:0/0:0)_and_LPC(0:0/18:0)_M+H2CO2_feature1and2 2.63 568.3622334 LPE(18:0/0:0)_and_LPE(0:0/18:0)_feature1and2 2.68 480.3091334 LPE(20:0_0:0)_and_LPE(0:0/20:0)_feature1and2 2.63 508.3401834 LPE(O-15:0)_feature1 2.41 424.2848134 PC(32:0)>PC(16:0_16:0)_M+H2CO2_feature2 5.25 778.5612534 PC(32:1)_feature2 4.67 776.5453034 PC(32:1)>PC(14:0_18:1)_and_PC(16:0_16:1)_M+H2CO2_feature1 4.55 776.5451934 PC(34:1)>PC(16:0_18:1)_M+H2CO2_feature2 5.33 804.5776534 PC(34:2)>PC(16:0_18:2)_M+H2CO2_feature1 4.71 802.5620334 PC(35:2)>PC(17:0_18:2)_M+H2CO2_feature2 5.12 816.5765534 PC(36:0)>PC(18:0/18:0)_M+H2CO2_feature3 6.88 834.6234534 PC(36:1)>PC(16:0_20:1)_and_PC(18:0_18:1)_M+H2CO2_feature1 6.25 832.6088034 PC(36:2)>PC(18:0_18:2)_M+H2CO2_feature3 5.56 830.5935834 PC(36:2)>PC(18:1/18:1)_M+H2CO2_feature2 5.39 830.5935934 PC(36:3)>PC(18:1_18:2)_M+H2CO2_feature2 4.76 828.5771534 PC(36:4)>PC(16:0_20:4)_M+H2CO2_feature3 4.59 826.5621934 PC(36:4)>PC(18:2/18:2)_M+H2CO2_feature2 4.22 826.5621634 PC(37:4)>PC(17:0_20:4)_M+H2CO2_feature3 4.99 840.5763134 PC(38:3)>PC(18:0_20:3)_M+H2CO2_feature3 5.79 856.6078434 PC(38:4)>PC(18:0_20:4)_M+H2CO2_feature4 5.42 854.5933734 PC(38:5)>PC(16:0_22:5)_and_PC(18:1_20:4)_M+H2CO2_feature3 4.64 852.5768934 PC(38:6)>PC(18:2_20:4)_M+H2CO2_feature1 4.11 850.5611934 PC(40:5)_feature3 5.44 880.6072434 PC(40:6)>PC(18:0_22:6) _M+H2CO2_feature3 5.2 878.5917534 PC(O-32:0)_feature1 5.84 764.5813634 PC(O-32:1)>PC(O-16:0/16:1)_M+H2CO2_feature2 5.71 762.5656434 PC(O-34:1)_feature2 5.86 790.5972934 PC(O-36:5)>PC(O-16:1/20:4)_M+H2CO2_feature5 4.95 810.5661334 PC(O-38:5)>PC(O-18:1/20:4)_M+H2CO2_feature1 5.12 838.5973834 PC(O-38:5)>PC(O-18:1/20:4)_M+H2CO2_feature2 5.84 838.5973434 PE(34:1)>PE(16:0_18:1)_feature1 5.59 716.5238134 PE(34:2)>PE(16:0_18:2)_feature2 4.94 714.5083134 PE(36:1)>PE(18:0_18:1)_feature3 6.5 744.5560434 PE(36:2)>PE(18:0_18:2)_feature2 5.82 742.5402834 PE(36:2)>PE(18:1/18:1)_feature2 5.65 742.5402934 PE(36:3)>PE(18:1_18:2)_feature1 4.99 740.5243034 PE(36:4)>(16:0_20:4)_feature3 4.81 738.5088234 PE(38:4)>PE(16:0_22:4)_feature4 5.38 766.5406134 PE(38:4)>PE(18:0_20:4)_feature5 5.68 766.5405934 PE(38:5)_feature4 4.97 832.5114434 PE(38:5)>PE(16:0_22:5)_and_PE(38:5)>PE(18:1_20:4)_feature3 4.87 764.5240034 PE(38:6)>PE(16:0_22:6)_feature3 4.61 762.5080234 PE(40:4)>PE(18:0_22:4)_feature2 6.29 794.5714034 PE(40:5)>PE(18:0_22:5)_feature3 5.71 792.5549334 PE(40:6)>PE(18:0_22:6)_feature2 5.45 790.5396334 PE(40:7)>PE(18:1_22:6)_and_PE(18:0_22:7)_feature3 4.66 788.5239034 PE(O-16:1_20:4)_feature3 6.4 764.5601634 PE(O-34:2)>PE(O-16:2/18:0)_and_PE(O-18:2/16:0)_feature2 6.07 700.5294234 PE(O-34:3)>PE(O-16:1/18:2)_feature1 5.37 698.5129634 PE(O-34:5)>PE(O-17:1/20:4)_feature1 5.5 736.5288034 PE(O-34:5)>PE(O-17:1/20:4)_feature2 5.66 736.5288134 PE(O-36:3)>PE(O-18:1/18:2)_feature6 6.3 726.5446834 PE(O-36:3)>PE(O-18:2/18:1)_feature3 6.12 1454.096263 PE(O-36:4)>PE(O-18:2/18:2)_feature1 5.42 724.5286234 PE(O-36:4)>PE(O-18:3/18:1)_feature6 6.84 728.5609134 PE(O-36:5)>PE(O-16:1/20:4)_feature3 5.21 722.5142334 PE(O-38:5)>PE(O-16:1/22:4)_feature5 5.83 750.5456034 PE(O-38:5)>PE(O-18:1/20:4)_feature6 6.13 750.5455934 PE(O-38:6)>PE(O-18:2/20:4)_and_PE(O-16:1/22:5)_feature2 5.26 748.5293134 PE(O-38:7)>PE(O-16:1/22:6)_and_PE(O-20:7/18:0)_feature2 4.98 746.5136934 PE(O-38:7)>PE(O-18:3/20:4)_feature1 4.64 746.5136234 PE(O-40:4)>PE(O-18:0/22:4)_feature4 6.87 778.5767034 PE(O-40:5)>PE(O-18:1/22:4)_feature3 6.69 778.5767134 PE(O-40:6)>PE(O-18:1/22:5)_feature3 6.16 776.5601234 PE(O-40:6)>PE(O-18:2/22:4)_feature2 5.88 776.5601134 PE(O-40:7)>PE(O-18:1/22:6)_and_PE(O-22:7/18:0)_feature10 5.88 774.5450634 PE(O-40:8)>PE(O-22:8/18:0)_and_PE(O-18:2/22:6)_feature2 5.03 772.5291934 PG(34:1)>PG(16:0_18:1)_feature1 4.89 747.5180134 PI(36:4)>PI(16:0_20:4)_feature1 4.13 857.5193034 PI(38:4)>PI(18:0_20:4)_feature2 4.87 885.5512934 PI(38:5)>PI(18:1_20:4)_feature1 4.19 883.5349934 PS(36:1)>PS(18:0_18:1)_feature1 5.74 788.5452334 PS(36:2)>PS(18:0_18:2)_feature4 5.09 786.5299034 PS(38:4)>PS(18:0_20:4)_feature2 4.97 810.5300334 PS(38:4)>PS(18:0_20:4)_feature6 5.82 810.5296934 PS(40:4)>PS(18:0_22:4)_feature1 5.55 838.5604334 PS(40:5)>PS(18:0_22:5)_feature2 5 836.5450734 PS(O-40:7)>PS(O-18:3/22:4)_feature1 5.83 818.5321734 PS(O-40:7)>PS(O-20:3/20:4)_feature2 6.13 818.5321734 PS(O-42:7)>PS(O-20:3/22:4)_feature1 6.69 846.5637134 SM(d34:0)_M+H2CO2_feature1 4.75 749.5816534 SM(d34:1)_M+H2CO2_feature1 4.46 747.5673934 SM(d36:1)_M+H2CO2_feature1 5.28 775.5976634 SM(d36:2)_M+H2CO2_feature1 4.59 773.5814434 SM(d38:1)_M+H2CO2_feature2 6.22 803.6290534 SM(d40:0-OH)_feature1 7.2 849.6626134 SM(d40:1)_M+H2CO2_feature2 6.91 831.6608134 SM(d40:2)_M+H2CO2_feature1 6.17 829.6444434 SM(d40:2)_M+H2CO2_feature2 6.4 829.6444834 SM(d41:2)_M+H2CO2_feature1 6.78 843.6605334 SM(d42:1)_M+H2CO2_feature2 7.2 859.6922634 SM(d42:2)_M+H2CO2_feature1 6.87 857.6766234 SM(d42:2)_M+H2CO2_feature1and2 6.99 857.6765134 SM(d42:3)_M+H2CO2_feature1 6.3 855.6603034 METABOLITES_END #END