#METABOLOMICS WORKBENCH efahy_20230425_000052 DATATRACK_ID:3949 STUDY_ID:ST002630 ANALYSIS_ID:AN004302 PROJECT_ID:PR001020 VERSION 1 CREATED_ON April 25, 2023, 7:56 am #PROJECT PR:PROJECT_TITLE Molecular Transducer of Physical Activity Consortium 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 A. PR:ADDRESS 300 Pasteur Dr Rm A265. MC 5319. Stanford CA 94305. USA PR:EMAIL euan@stanford.edu PR:PHONE (650) 498-4900 #STUDY ST:STUDY_TITLE MoTrPAC: Endurance exercise training study in young adult rats, Rat Plasma - ST:STUDY_TITLE 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 #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 BC49E4EF-E2FE-4269-BAF0-461F768BD95D 90217013106 Group:Control | Timepoint:8 weeks of training or control time | Sex:Male raw_file=90217013106.raw SUBJECT_SAMPLE_FACTORS 0BD282C7-7832-4581-9089-08A32D557034 90218013106 Group:Training | Timepoint:8 weeks of training or control time | Sex:Male raw_file=90218013106.raw SUBJECT_SAMPLE_FACTORS 955498F4-70A0-4D50-A2BA-619A8FED8FEF 90222013106 Group:Training | Timepoint:8 weeks of training 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IPE_Reference_Plasma02 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=IPE_Reference_Plasma02.raw SUBJECT_SAMPLE_FACTORS - QC01 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC01.raw SUBJECT_SAMPLE_FACTORS - QC02 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC02.raw SUBJECT_SAMPLE_FACTORS - QC03 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC03.raw SUBJECT_SAMPLE_FACTORS - QC04 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC04.raw SUBJECT_SAMPLE_FACTORS - QC05 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC05.raw SUBJECT_SAMPLE_FACTORS - QC06 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC06.raw SUBJECT_SAMPLE_FACTORS - QC07 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC07.raw SUBJECT_SAMPLE_FACTORS - QC08 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC08.raw SUBJECT_SAMPLE_FACTORS - QC09 Group:QC-Pooled | Timepoint:0 hour | Sex:- raw_file=QC09.raw SUBJECT_SAMPLE_FACTORS - SampleBlank01 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=SampleBlank01.raw SUBJECT_SAMPLE_FACTORS - SampleBlank02 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=SampleBlank02.raw SUBJECT_SAMPLE_FACTORS - SampleBlank03 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=SampleBlank03.raw SUBJECT_SAMPLE_FACTORS - SampleBlank04 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=SampleBlank04.raw SUBJECT_SAMPLE_FACTORS - SampleBlank05 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=SampleBlank05.raw SUBJECT_SAMPLE_FACTORS - SampleBlank06 Group:QC-Blank | Timepoint:0 hour | Sex:- raw_file=SampleBlank06.raw SUBJECT_SAMPLE_FACTORS - SED_Reference_Plasma Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=SED_Reference_Plasma.raw SUBJECT_SAMPLE_FACTORS - SED_Reference_Plasma02 Group:QC-Reference | Timepoint:0 hour | Sex:- raw_file=SED_Reference_Plasma02.raw #COLLECTION CO:SAMPLE_TYPE Plasma #TREATMENT TR:TREATMENT_SUMMARY - #SAMPLEPREP SP:SAMPLEPREP_SUMMARY IPA extraction with three cycles of freeze/thaw(with sonication) #CHROMATOGRAPHY CH:CHROMATOGRAPHY_SUMMARY global lipid separation CH:CHROMATOGRAPHY_TYPE Reversed phase CH:INSTRUMENT_NAME Vanquish horizon LC CH:COLUMN_NAME Thermo Accucore C30 (100 x 2.1mm,2.6um) 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: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:COLUMN_TEMPERATURE 50C #ANALYSIS AN:ANALYSIS_TYPE MS #MS MS:INSTRUMENT_TYPE Orbitrap MS:INSTRUMENT_NAME Thermo Q Exactive HF hybrid Orbitrap MS:MS_TYPE ESI MS:ION_MODE NEGATIVE MS:MS_RESULTS_FILE ST002630_AN004302_results.txt UNITS:peak area Has m/z:Yes Has RT:Yes RT units:Minutes #MS_METABOLITE_DATA MS_METABOLITE_DATA:UNITS peak area MS_METABOLITE_DATA_START Samples 90217013106 90218013106 90222013106 90223013106 90225013106 90227013106 90229013106 90232013106 90237013106 90239013106 90245013106 90248013106 90251013106 90252013106 90254013106 90258013106 90259013106 90265013106 90266013106 90267013106 90280013106 90281013106 90283013106 90289013106 90292013106 90406013106 90410013106 90412013106 90416013106 90420013106 90421013106 90422013106 90423013106 90426013106 90430013106 90439013106 90441013106 90444013106 90449013106 90450013106 90559013106 90560013106 90564013106 90567013106 90571013106 90576013106 90578013106 90581013106 90585013106 90587013106 IPE_Reference_Plasma IPE_Reference_Plasma02 SED_Reference_Plasma SED_Reference_Plasma02 QC01 QC02 QC03 QC04 QC05 QC06 QC07 QC08 QC09 SampleBlank01 SampleBlank02 SampleBlank03 SampleBlank04 SampleBlank05 SampleBlank06 GTInternalStandard_SM(d36:2(d9))>SM(d18:1/18:1(9z,d9))_[iSTD]_M+H2CO2 328398.7661 329410.8462 339576.0531 325480.4094 311683.9902 346235.5455 327786.9719 334329.7734 337180.0679 315684.4572 326977.7223 299846.8003 320972.3883 277721.8134 343977.1589 310279.988 319144.2717 299260.0637 309995.7041 297435.3563 336476.6221 322162.025 338546.0045 324965.5383 329790.2834 315107.8254 328442.7479 330947.4538 336491.1988 331687.0669 310466.7014 343470.287 313056.3085 330332.6775 337003.6918 292743.503 336064.8367 310268.1798 326560.2816 326250.2748 330041.3924 331333.0837 293486.0971 327117.8913 341520.5244 317284.8878 323686.0229 301405.5799 343103.6084 328218.8289 317662.1633 299289.9977 336965.584 340913.5768 332564.0776 310626.4119 327466.9204 291846.7919 330535.3598 320155.9237 323392.2345 322203.9235 317297.0553 143.4660717 133.4760996 142.7753993 141.909789 134.2736531 127.6245483 GTInternalStandard_PG(33:1(d7))>PG(15:0/18:1(9z,d7))_[iSTD] 647941.8547 667547.0544 698083.3342 649197.6822 666422.9388 655586.3883 738281.3138 676211.8272 662071.4056 681667.2311 625371.824 650607.227 639319.3264 691216.3545 663546.2899 644718.0318 633249.3987 635843.6161 647134.339 639195.7655 666902.7354 628077.6261 662955.1241 651757.0845 634937.4476 642260.0519 642681.6202 668309.9285 664845.8487 668311.9443 684061.1221 648009.1416 636820.3959 625585.6998 671428.7831 636857.0795 657477.9674 668641.2186 647634.5283 681263.1033 650375.1713 680439.1054 637543.0681 633355.845 651681.4229 637399.2231 634083.5592 651919.4133 686256.6012 668310.4488 590976.614 609420.5795 629090.6362 684954.3723 631750.9602 641297.0129 660035.3937 630004.3222 652647.7987 623612.561 644676.1878 632931.3866 649160.2741 152.2667171 141.7309142 151.6770109 156.3861748 155.747152 146.31098 GTInternalStandard_PE(33:1(d7))>PE(15:0/18:1(9z,d7))_[iSTD] 163797.9149 164855.214 164878.4463 162835.8675 165246.1825 169266.3654 161732.4075 166424.2685 162634.9721 164768.4573 158037.8135 146493.1086 158656.5918 143286.7828 155255.1305 154806.7717 151280.5764 152814.9063 150963.4215 147033.2213 166277.9429 158127.8395 168720.8363 163705.9776 160750.0646 151954.6467 153696.4699 170627.8743 160368.079 157753.922 165181.2707 163566.6961 159132.5281 159153.4525 152638.4164 159875.9693 164757.3482 157847.1473 160376.6921 161632.0082 152204.4335 155204.1071 151306.0991 149432.538 156291.1536 144810.8665 148874.7498 153366.6125 163179.4345 148785.6157 145789.3511 157182.8637 160467.1088 174116.5752 153130.8574 159957.5046 158111.2767 152218.8325 150017.926 155706.082 155197.2405 152105.8548 160592.1356 160.1870527 167.1933523 162.196955 159.0441875 151.6010381 155.7335621 GTInternalStandard_PE(18:1(d7))>PE(18:1(9z,d7)/0:0)_and_PE(0:0/18:1(9z,d7))_[iSTD] 177738.1411 169731.3869 185554.526 173219.5776 174044.724 170407.9051 180073.3139 174133.4869 182739.1997 171286.3557 178120.095 167986.9436 166106.8065 174513.3957 176603.6562 169970.9321 173196.3104 173349.7633 168694.4663 168233.637 169642.1694 190425.7531 169356.93 170140.5681 176404.4791 168343.4764 158959.7792 171264.1107 171906.6464 178698.5512 173450.6585 171265.7167 175409.5156 174363.7676 173968.2991 173908.8376 172875.6293 184849.586 173418.7285 176682.4158 163014.8668 172940.1748 166818.5827 187324.6105 183191.0695 167541.734 172951.2059 170747.6882 180512.0078 173910.5973 164707.5178 169547.2331 172933.2363 182917.8134 175347.6691 175244.8112 167950.4398 174157.5116 164192.1796 172078.2117 172915.1306 170213.7529 177850.2385 97.64410401 91.73061694 98.37426012 98.62824407 92.08423135 86.34220435 GTInternalStandard_PC(33:1(d7))>PC(15:0/18:1(9z,d7))_[iSTD]_M+H2CO2 1682385.464 1819139.585 1777821.382 1710527.554 1732392.225 1756905.228 1764538.805 1738646.159 1807617.95 1779482.022 1731302.379 1649453.813 1650978.646 1598940.438 1764563.289 1574684.388 1695075.551 1683561.428 1645565.302 1655379.251 1891345.648 1739429.62 1847371.979 1746661.647 1745545.536 1699763.924 1898128.605 1807129.67 1686613.946 1645902.078 1778876.879 1811204.717 1740475.238 1697229.143 1704758.398 1720890.4 1782707.577 1725640.481 1726050.042 1742314.656 1662539.814 1730644.38 1686964.49 1623411.039 1757452.697 1667966.93 1700810.764 1704204.293 1900208.021 1677702.879 1676989.753 1693919.92 1744730.31 1867838.799 1673664.616 1763460.035 1730287.681 1734198.462 1724761.393 1673447.246 1741465.195 1681497.144 1752013.596 193.6097553 181.3585651 178.8576515 182.5147772 174.9229294 187.1806913 GTInternalStandard_PC(18:1(d7))>PC(18:1(9z,d7)/0:0)_ and_PC(0:0/18:1(9z,d7))_[iSTD] M+ H2CO2 342512.3646 353096.284 351853.5307 340889.6787 359844.209 358185.1008 353394.2485 341836.2139 347423.7936 364444.5219 355524.2036 346163.0754 341544.6949 345881.8642 409938.4852 349617.5297 351618.6951 351239.1277 339831.1958 342814.8115 354895.1586 354617.1042 342060.2569 346474.2602 350477.7721 335250.4461 336524.4583 345477.7681 343994.8662 345153.6616 343016.5281 352815.5789 342739.1956 335191.0523 329737.3233 344622.6353 357995.3462 359591.6972 365878.9012 377679.7406 346307.7599 344549.5421 330635.1883 338886.015 353494.8457 352383.6647 336440.9856 341407.3025 356428.7147 344036.7535 369590.2294 335327.9534 367862.873 368667.9625 330230.8518 334548.4357 337493.5976 328703.3166 335637.0656 344341.6196 322843.465 326618.6835 340808.596 201.2103868 189.662864 191.9647548 202.2652198 199.6311253 162.6588856 GTInternalStandard_PS(33:1(d7))>PS(15:0/18:1(9z,d7))_[iSTD] 89643.71576 91532.75743 90067.73122 85982.68594 89386.65106 94136.6121 85213.8929 89974.31125 90109.03413 88215.13797 85008.39724 85465.1902 89866.39813 82826.08153 92655.76023 88297.82167 86696.16143 89171.46624 83450.99749 92707.09417 92607.15292 87298.18409 91048.02924 85896.90828 86510.39415 84317.67031 82064.07696 96954.59307 87521.4479 89147.39466 90975.86967 88129.67116 83901.76722 88020.08375 74619.29398 83103.09448 90786.36469 83524.50974 87020.08201 85908.02236 90615.79222 89301.40445 88309.85118 86774.5229 94324.88463 86570.27021 83954.92235 84829.15422 98468.09996 89305.61706 82122.53715 85581.39421 89867.9434 94721.72421 85924.54129 88259.74507 90412.68619 86436.33761 88371.70062 83845.86018 91204.33444 85336.54922 88466.43088 171.7508682 155.5335287 183.8159582 170.1331241 150.5387086 143.3124618 GTInternalStandard_PI(33:1(d7))>PI(15:0/18:1(9z,d7))_[iSTD] 292529.9542 293822.2205 300196.3177 283002.069 293516.9323 307593.3815 296097.5102 285877.3621 280943.3201 289309.6262 281206.052 116714.0985 283123.5574 275844.0522 299300.9258 282273.3839 294025.6856 302103.4227 235662.0187 279115.4763 302030.2243 296490.1306 284868.3068 281892.2201 287657.6796 283177.3085 303419.6174 314429.086 279700.833 295803.5897 299713.3409 311256.4713 295964.4306 277122.941 270234.9266 297206.5386 304050.5659 274198.5301 286117.9826 218452.4006 305824.7059 316276.2775 186550.0769 297033.128 315743.1219 283421.4891 292938.3372 286703.3269 301394.7195 272651.1998 269179.448 274682.2281 267153.8251 305034.7988 301086.2319 292478.999 305515.3856 284198.3387 306449.2747 293033.7123 274208.1642 295979.1766 315554.8462 138.7011336 136.8252448 139.1332728 133.0486948 129.2111062 125.1979426 sphingosine-1P (C18)_feature1 208726.3384 108071.9142 134444.8834 244475.5391 95116.29801 86046.81226 144039.7302 92725.80582 111458.6887 99921.57377 135943.3011 141691.3426 106433.0738 153428.7108 142292.595 105518.3564 131815.9359 120517.2108 173088.0099 159242.5553 95220.6322 122602.4519 129909.1792 113349.3962 162650.6262 111596.5794 165001.5182 93117.6254 123117.2142 160640.5811 92563.82414 83465.19631 105252.9766 91474.30509 107149.4685 137728.4914 110083.5003 136209.4252 93028.61846 110936.3287 119248.7989 111632.5977 138662.2763 127606.1044 145275.387 136686.1243 148599.881 123164.2249 99112.0805 124250.4919 125876.7816 132307.5631 108921.1632 114339.3794 129389.3188 130416.2316 126982.3909 128587.515 132229.3915 133008.9864 131896.7939 129401.1143 125648.2732 152.4903997 156.9675674 167.2607189 175.0391973 172.1488302 151.8898357 SM(d44:2)_M+H2CO2_feature1 34614.71031 38754.59605 35830.05828 43493.66645 33355.16195 27756.58404 49865.95544 36716.55083 40494.77968 39005.02928 84066.80062 105243.1359 73417.26092 91835.34379 81138.57867 87876.9633 99611.71518 82474.03648 64619.67062 73214.11063 36382.12416 34769.58891 43979.91131 31446.83101 43304.34616 121307.6086 86224.20266 64527.17294 99381.48618 89418.09433 34124.37121 36661.39821 48219.09326 36324.85853 42494.71141 42347.90829 45328.85285 51281.02573 44439.44564 40773.73838 93884.14701 103233.4433 82828.78184 75709.08592 78761.44386 104634.7342 83388.77488 100192.621 80717.55038 86191.66673 52738.53985 48757.61619 40685.10227 39260.84732 53264.63736 69171.72515 69858.28334 59564.78878 64636.25238 66515.64729 63228.26859 61810.22629 60963.61185 189.543725 166.2389206 183.0697363 201.431217 156.2382843 167.74096 SM(d43:2)_M+H2CO2_feature1 48013.26197 57155.82864 50217.06699 53279.95332 52406.32537 52695.92279 55293.66753 53673.37615 58723.69484 65011.29759 111437.7608 79722.7046 81696.87488 104914.2381 76709.65241 75027.95199 93154.74524 78126.19649 81522.93143 82814.87339 50065.199 57596.36637 65133.28606 48015.99409 49402.88788 105230.0679 84794.84268 65727.08673 95939.95752 118494.8661 50064.73189 53487.28064 61431.42895 56124.00572 59510.90107 69483.10291 52206.46396 61817.6288 63558.0959 56514.31774 78112.88307 78699.00726 83906.54242 73007.72259 104485.1154 101965.1875 86141.97526 102520.1135 78015.33217 91102.00832 72259.61919 81514.48109 58168.91576 64693.00061 76781.87984 79818.00634 64815.04427 63700.36714 81438.28847 80180.33582 72093.44654 75813.85116 71388.55749 233.8637879 219.3559988 236.4438783 253.4909634 228.8754525 233.0732286 SM(d42:3)_M+H2CO2_feature1 554446.8824 496940.5159 579094.0943 634829.8529 480772.632 403971.3976 535195.9025 448972.5155 503281.0806 423668.5121 1145760.801 1239978.659 966990.3194 1258401.145 897345.0864 825113.0391 975690.4924 1055118.577 1164938.694 944893.7208 465292.3907 497068.1872 531527.7639 447836.1731 523453.2761 1277176.738 1087331.201 752042.5374 966812.024 999014.2001 377581.1011 431041.7959 516621.3573 432373.4684 445431.0106 617147.8425 427544.5381 579644.9549 453236.5824 511467.456 1004435.198 984716.7519 1002065.211 875465.5094 985352.8536 1129958.362 1109254.027 1096089.543 825506.8771 1084266.822 489364.6028 506089.4948 411015.0773 421986.3507 736546.7069 761168.8515 789838.6903 766809.3849 770254.174 772567.6494 747967.7115 761039.4438 758097.9204 279.1581157 235.6238687 273.308255 271.8261617 241.1557798 240.3915714 SM(d42:2)_M+H2CO2_feature1 18744.62556 412572.1414 470217.1167 359846.6486 301787.1893 239466.7148 324302.9373 403100.6355 22865.5756 291783.7941 1014311.328 1109467.986 1034749.692 1225232.73 632191.8602 1002102.891 1120282.33 1112523.767 734242.4148 1006027.704 303507.5331 23326.76416 486857.4234 252709.1715 476461.2778 1138710.428 1064413.097 813350.2957 690336.893 704010.2722 378349.4483 281203.9313 481718.3353 388756.2886 440584.0585 504301.6633 422997.3247 528171.9475 321276.077 270913.5803 1010107.486 1052035.036 1005764.422 873263.1008 930020.7501 1168018.635 1016911.444 975095.1819 881240.3876 975323.8796 540171.703 356695.6844 433580.0685 433767.4351 776802.9277 525006.2837 834216.8956 776182.0656 744996.2552 721645.64 715317.218 691699.2575 721027.4364 207.7001912 187.5598966 201.4789244 176.1572034 166.5468234 185.0778251 SM(d42:1)_M+H2CO2_feature1 1616669.948 1675043.328 1854197.921 1934733.667 1673603.775 1451358.982 1894127.126 1605730.748 1690519.804 1699000.699 3062115.96 3368225.753 2767164.887 3239348.926 1617550.29 2905809.157 2055478.667 2803673.678 3169536.553 2616382.826 1623422.386 1560211.699 1686754.564 1482294.644 1749677.313 2938036.85 3198596.366 2526282.377 3016378.546 2829361.552 1568494.642 1671089.907 1619905.898 1669743.324 1853858.871 1935207.552 1678671.762 1827631.817 1824652.407 1717587.237 2898869.655 3004451.578 3094099.29 2641479.495 2735099.474 3523741.444 3157240.531 3146794.832 2550150.506 3089820.038 1847034.484 1753495.872 1584988.648 1436893.716 2317207.818 2421856.318 2449703.13 2432250.527 2474119.31 2357669.108 2373342.249 2354201.988 2437525.604 220.4200715 209.2185158 213.6817822 212.6766709 186.6656508 199.3655425 SM(d41:2)_M+H2CO2_feature1 121645.3996 152753.1149 183645.4446 155007.7039 149312.4283 138404.2419 143334.6514 128470.6409 146265.5472 130400.3275 394300.5414 490993.3863 443932.9507 509753.0215 378722.6065 385429.4398 443951.6163 400040.7862 416787.2622 403337.3946 152131.0446 149293.0957 156588.175 123085.4243 144861.7067 426033.3617 432582.0837 335991.3921 410960.929 418202.5978 117461.8796 119645.0564 153946.0259 127839.4964 130919.7054 157301.3619 124167.8637 155553.1228 145007.6887 125813.6477 395722.0212 410896.7441 397712.8055 358447.9713 324863.1822 392278.7397 427419.0913 376293.8426 287316.8211 401803.786 173305.6197 171375.0375 133459.371 137567.1975 271414.2441 281032.7119 281228.1119 281314.4419 271958.1198 269014.9953 274607.8203 274695.6425 284501.1197 176.9052756 187.2693667 176.7096745 188.3129794 172.6446727 178.7210828 SM(d40:2)_M+H2CO2_feature1 159895.4113 180722.2775 180044.5003 193616.8034 166035.1812 136548.7302 193905.5228 158021.1201 146258.92 181484.7945 348387.5846 468614.7752 366265.415 499028.8548 330577.6297 322694.9038 366260.919 361159.1956 342908.6135 316847.776 157418.9917 151679.2118 222811.6358 165591.7041 183760.039 491678.3737 383436.7151 274040.2238 391842.3243 400490.8745 156386.5027 181959.6723 245738.7821 191250.2775 261870.4753 239781.4827 237922.1498 244389.5726 227644.456 212417.3476 374720.58 403181.4162 389001.701 301534.9227 366651.8278 417013.4563 387967.4427 473352.7261 306107.6549 376176.8561 205689.1859 204655.251 151542.8306 157187.1698 267036.5114 288596.3086 295499.2931 296791.1083 282812.2358 292428.631 288567.535 271736.2615 284914.3124 236.6855688 241.4937882 227.7778125 223.2419241 224.270432 213.127925 SM(d40:2)_M+H2CO2_feature2 97764.03109 107471.8263 129395.5062 132622.9982 116291.5173 100284.3882 115669.2927 100312.3768 124611.7208 106705.9977 308987.2835 413066.1258 332091.7489 468818.5108 281120.8342 319367.3249 319328.6639 346647.1727 372389.4237 321705.2618 111659.5028 111992.0536 123015.4613 95620.68327 109359.4209 365324.8409 341831.0566 259165.2424 327663.3162 350630.6026 87175.08556 99804.86391 121141.7425 101637.3147 109800.7414 132218.0859 95256.37585 130702.7166 116122.1705 100714.6493 289332.1462 334424.5957 307169.8428 280266.2002 276355.4693 351324.1453 324620.7808 307868.686 217538.3843 322094.8839 140248.5828 139458.2344 102454.2835 110579.8162 207046.3232 223073.3919 219748.2259 216045.3694 217188.4758 228057.3119 212686.3625 215410.9362 213720.5733 230.2755303 199.5435662 230.5192587 239.7753925 193.7888427 211.3959098 SM(d40:1)_M+H2CO2_feature1 731810.0767 722263.6483 788994.0059 859133.1772 674057.1697 611433.4774 765958.5598 661981.2534 720160.4274 651703.7137 1212286.778 1553852.924 1222361.806 1418827.194 1114885.018 1017704.668 1189202.367 1170163.987 1282415.059 1084131.677 654735.8934 664461.2341 753966.8082 652251.1148 723062.2731 1354743.643 1338689.745 1031395.527 1301654.317 1293944.776 598834.8926 654374.3815 767844.0775 664701.4038 710668.2371 853753.5465 644075.8939 900862.3568 700135.1081 723167.0054 1216173.963 1210626.038 1262508.625 1136813.261 1193786.906 1363671.507 1387689.004 1345015.215 1036636.363 1312611.141 696747.205 718419.8055 607102.3265 611644.6972 990340.1701 984940.7092 1022311.003 987432.1533 976329.1091 979168.3559 1003286.03 978142.6774 1009268.36 181.4101969 168.1922958 165.7740999 196.0442379 164.9502669 171.5491031 SM(d40:0-OH)_M+H2CO2_feature1 81678.34336 87399.01501 86592.59076 95843.48537 88551.18082 77354.59319 96847.74506 86576.47158 83941.30173 82225.36274 101934.9502 122410.9494 116071.5142 109004.6581 106372.0345 93367.98285 119860.1179 111373.8763 117498.5779 106384.6576 83412.2646 80597.62624 92516.4217 79402.68736 88661.09205 125056.2449 127394.4687 108198.7494 116866.3967 116370.7499 81683.98483 82884.01768 67780.12619 82272.12665 89061.71519 90194.53736 83940.26439 98825.21573 85579.17983 82646.77285 114668.0982 121533.9593 118031.6354 95347.0962 94754.20275 127285.3743 119095.6147 127186.9095 116615.1092 118957.5996 79573.67626 77825.90683 75104.19521 73995.25757 97281.75325 99889.70999 106922.0662 105851.1411 105014.6997 106369.4625 81857.18223 109182.6681 104585.5009 281.1368315 267.1049174 273.0636734 315.6307557 255.4148177 272.1044805 SM(d38:1)_M+H2CO2_feature2 65301.33517 81034.6198 80565.83684 99056.69043 50370.43299 66277.35109 90912.37325 70722.82485 76137.54152 72212.80151 166380.8061 248820.0775 166868.0124 203278.4094 133481.4406 119355.2082 144680.2384 151477.1632 170712.2438 145490.7634 61987.10312 64842.24527 90175.23733 65737.06463 77496.76222 197718.0955 175622.0689 132550.5415 179271.0033 172031.6014 59545.43809 73113.74938 88217.30173 50466.31506 83798.98561 109237.6256 69301.65527 106152.2324 77452.51728 82313.28639 171357.7883 191650.0982 179854.4494 142501.8726 155419.3181 210279.8787 205265.7073 206247.4678 137721.4222 196949.1161 70814.02178 77611.42209 59759.48982 62873.99581 121453.4302 124998.4228 128025.2959 127387.4823 127911.5231 132407.7669 125374.1283 128896.5367 117646.4248 251.1974618 204.4063082 209.6961555 230.6575067 200.3137679 207.7351505 SM(d36:2)_M+H2CO2_feature1 40257.6321 43588.70253 35098.33045 38685.27402 35774.03302 31648.4798 42840.58287 28975.40381 36539.67121 39091.70765 98871.60387 171892.5215 93657.77988 116884.6027 90254.83097 65007.96699 87047.45 92434.45558 101592.0257 90706.92683 34905.86339 29777.48339 52043.9693 34370.65851 39681.44343 106797.5504 97837.03707 82136.18359 104155.8193 99615.66205 35364.44795 43504.47629 42249.94197 37449.07334 43530.49674 53989.44038 35524.65288 53769.27091 39029.82878 39797.04863 113248.8119 131953.7034 107696.1239 92699.46634 93639.61029 141214.197 113886.7086 129225.9626 87079.46738 125777.9021 48986.54624 48707.54515 36375.06696 39737.88443 70130.93579 71783.96516 72214.31664 72975.54453 73737.90151 68908.30329 74339.54432 69845.41759 71389.93827 221.6393621 206.5535752 196.2715109 210.2145532 219.796698 196.7629307 SM(d36:1)_M+H2CO2_feature1 182176.4668 193800.8206 123890.1357 199715.3347 109325.1806 107432.922 146595.9897 155340.9372 149502.579 125265.7921 416800.7575 693440.0473 406949.2214 451134.475 368596.1522 274864.3421 342492.1941 336299.1333 378573.3176 380975.5267 142957.2052 124844.8164 218966.7803 112143.3541 116018.0213 492250.5176 425637.164 341005.1496 446478.5708 439258.9154 146873.8043 183369.2363 186831.3779 165468.2233 208483.2538 273747.9425 162007.4558 268851.9356 121036.0423 199741.6318 467929.7395 530598.0819 455196.3115 393673.3109 403138.9531 586476.1215 513465.9037 597887.2139 384602.2043 535180.9482 174266.2728 185489.2409 97978.60607 103782.6859 310375.3625 314719.4572 325886.3301 315265.0179 320449.8399 324987.6563 318500.9051 311387.3086 313275.8509 198.7730829 200.6815562 196.4047702 195.9069387 180.8694964 182.7900613 SM(d34:2)_M+H2CO2_feature1 207761.9223 213042.5507 220676.3158 225252.4759 223549.4367 190827.5231 241329.3566 199097.0238 228517.9006 204908.9143 288834.0898 362766.32 186185.2778 370320.9475 252948.2571 231505.6565 250789.2267 277505.3913 297290.4127 252290.5375 228115.2217 220820.4864 261234.3547 213067.7662 223249.1264 318972.5096 273385.4552 189028.9863 274349.2056 276190.2738 212375.0606 206603.5551 272985.6381 225143.4566 253868.5794 279474.687 220465.1015 289673.3904 230731.3788 220253.6552 286344.2024 275990.7117 257855.7471 237154.1265 243947.6997 288145.1339 293450.0414 270696.1373 195569.4442 284519.4477 267987.2006 296478.7891 207775.7487 226773.177 241529.8687 250045.1364 248588.6024 246957.1525 254577.9368 244344.2502 249064.1434 245268.1253 245502.9689 153.2209214 149.7967532 145.2789204 150.7805734 147.6250061 134.3985585 SM(d34:1)_M+H2CO2_feature1 2105006.801 2273288.131 2363843.471 2394480.832 2136838.62 1920729.901 2737069.489 1942503.976 2069758.662 1836627.787 1680685.964 2055749.487 1165420.655 1922918.064 1596916.257 1327142.493 1472666.104 1523838.897 1748567.454 1581364.643 2197117.13 2058340.927 2515419.809 1930269.827 2093714.688 1925371.75 1660238.236 1181728.582 1632897.166 1731201.45 1954614.135 2088571.673 2377097.232 2093650.16 2174326.607 2633192.854 2104785.404 2725070.579 2025904.454 2261534.492 1776419.867 1656457.576 1779713.099 1536899.518 1651297.059 1897376.434 1992953.743 1931476.397 1469256.15 1948127.77 2217210.292 2404349.14 1759796.186 1960228.831 1937402.857 1973789.743 1898480.985 1898298.331 1907825.206 1905775.622 1921022.079 1915672.638 1976983.724 175.0833832 168.7123031 168.6404079 231.0686001 167.1862154 164.3720039 SM(d34:0)_M+H2CO2_feature1 66795.26854 82811.15217 57334.94419 74339.2588 55072.80323 58278.77861 67522.17381 68350.53966 53725.74472 57892.62758 28936.4096 31954.58156 17493.93495 31831.18195 26470.6444 18922.41377 23514.34508 22331.17422 31142.15528 25426.23872 58008.99482 60850.05649 85963.20653 55673.3768 54788.88859 31676.64353 32255.17137 19061.29923 23095.02903 26027.52987 63213.31288 77848.16043 74038.70489 68753.68365 75077.23833 97810.95238 63415.27636 79162.75743 60144.08192 71909.26427 29799.81278 29308.6533 32683.0564 28106.91611 31074.13864 40040.24855 35935.46238 35384.4558 27387.51155 35165.35421 44058.44108 47880.36528 33474.37178 31871.14435 45088.22081 44827.95774 43364.6604 44816.54067 45301.32682 46103.8297 46333.56178 41745.5261 45367.93671 184.5645789 183.1371913 184.6827927 177.5997528 172.066595 166.8440632 PS(O-40:7)>PS(O-20:3/20:4)_feature2 94428.72206 28329.61255 40319.43599 99586.68164 16831.18398 18053.02417 55250.36651 12032.67852 38807.85503 24015.70502 29533.68525 38007.63593 22645.95449 26134.72669 23645.77305 26068.07697 25504.60127 33477.06041 58525.76168 50478.44407 17057.69915 30516.90052 35924.57676 30593.62422 53355.35309 29256.27525 50123.18831 16898.33929 23750.81642 35969.92093 10494.32977 10242.37973 14592.22425 12464.76253 13626.29825 39732.46221 25001.56221 32892.04011 18145.07172 14008.9158 22260.67484 25997.05328 29338.11498 31917.76769 22287.63857 22914.05668 43696.63485 36208.32366 30732.51335 33972.18616 16623.76452 17842.23027 16467.09745 18203.34536 30262.93102 30683.19726 31459.56361 31284.35207 30846.6016 33921.38791 30404.09348 29963.27715 30662.16982 200.9580911 178.7876548 194.8577152 174.592205 160.4114588 165.7362884 PS(38:4)>PS(18:0_20:4)_feature2 566167.5283 125876.73 217510.8931 695718.1346 51171.38622 54872.56994 297993.9897 20772.02025 204618.2281 83604.28303 90915.54921 126152.1313 48084.56406 58592.0305 45172.31756 58967.93597 48541.23645 116884.5449 341545.1756 268252.1695 53591.53633 148307.9349 157999.4426 129685.9658 299613.1357 44146.55433 296084.891 12385.88573 19602.62717 165664.0702 12331.10488 8342.726393 11398.29805 14147.9399 15273.29996 198476.5193 87877.71752 149078.4536 50313.4704 22751.33489 27019.06762 61813.21748 97548.81078 109718.5398 19598.33655 20404.97829 206255.4886 113143.5676 108229.4078 108877.2445 23185.33598 22512.56507 33992.48477 34297.48815 112126.4419 111411.635 126432.8651 116912.9744 116362.7566 114889.7661 117414.4609 114526.5547 115214.6206 173.6519624 166.4970647 171.8426168 151.6567603 137.0085364 142.7386257 PI(40:6)>PI(18:0_22:6)_feature2 98639.80298 68510.29913 87372.79642 76236.21057 73018.41771 60829.23489 106133.2261 114712.6426 118577.5474 104885.3643 111637.0394 101796.8029 98433.57179 160552.7582 120180.2021 98933.65882 108667.1867 74783.06345 109669.3308 105724.8385 93604.77991 85137.68926 113943.0668 98935.45677 97578.26895 114818.8433 109258.9602 72728.5981 93685.02231 79943.976 101520.8843 86150.03363 101179.7028 99222.87202 122245.6914 102614.9902 77686.34407 133849.9015 96329.84044 93946.91501 70745.58603 62749.53769 70316.9441 83310.33209 80537.21523 73981.19385 90292.33465 95153.96098 93830.02722 66447.47523 53374.19182 55444.37212 53321.6998 55549.38464 87882.66348 94116.17418 94523.13155 95545.19548 89829.30262 93655.06778 93639.70895 94630.20138 88137.90535 146.5510099 135.6710719 139.990581 160.0766446 134.0468787 133.0377254 PI(40:5)>PI(18:0_22:5)_feature1 78465.22507 54355.86799 74564.67952 72225.5184 66390.9164 53735.33256 96124.44696 101686.8037 91781.98156 96043.99056 112607.8295 65787.81767 86608.21721 273842.1163 86943.81454 90650.39237 87152.7543 73294.82971 44698.88039 75267.07492 74050.94275 81308.63901 88860.39475 83255.90351 89524.23111 89517.46154 90482.61134 63766.27184 86168.34048 78627.10791 91948.90706 54975.92226 73258.88788 76024.16065 96590.6737 75876.53049 66065.68968 102077.3997 78687.01914 83837.9004 54524.48068 57961.78909 73884.67188 65188.80302 68276.54633 68244.81229 34677.09669 64284.1715 56842.53046 55568.5128 57191.15084 64018.05333 54953.05779 56341.80529 74240.22219 76598.67118 78526.45723 86894.17245 89257.012 74584.51743 77873.74395 77992.38584 76382.69888 187.1595479 175.3060346 172.8782877 177.0067981 169.6705504 181.5886346 PI(38:6)>PI(16:0_22:6)_feature1 45754.82559 29547.88186 49659.69089 36870.59193 48250.25489 34517.09429 43934.59224 47325.15516 48674.29803 45944.89255 45332.33687 44745.24945 39858.08802 68664.4639 30709.2343 49486.24037 50164.10284 49135.89263 50174.72443 42920.94626 55162.93354 49934.78627 44227.42846 47434.55153 52460.10459 53063.9338 41635.56287 33581.38163 47393.17556 47903.28854 46868.64036 37646.87426 44142.10274 46893.28847 52339.68752 41294.39747 44021.34178 55354.06423 45678.19968 45950.9827 28828.03584 41313.86555 27532.99425 35430.83606 27514.99863 23464.92461 34658.87835 32467.73244 26835.65219 25406.71053 25888.6396 27261.70847 27305.54015 29745.15066 40843.03064 41393.54682 43335.34869 44116.55576 43256.59285 41539.18923 42099.65404 43298.94239 40669.18111 130.9833841 127.9596129 132.9560755 119.2502605 118.220646 118.7631253 PI(38:5)>PI(18:1_20:4)_feature1 166167.8075 135223.7208 231773.7209 189493.2129 206206.8824 160399.6189 194415.6087 161915.7293 209362.0516 194562.0382 255708.6348 204476.9149 181378.9683 263867.783 151039.9396 278417.4879 229920.3539 222890.3352 215014.0388 216667.6634 195641.7615 194955.3221 161477.0865 167480.3163 205025.1282 226740.3676 197515.3113 136929.1124 192077.9368 210851.0888 183094.1763 119481.6983 193885.5518 157805.7339 212825.2846 142903.3447 163435.451 220767.3344 192266.9346 151151.5755 131928.7618 164011.7572 134156.0376 162556.3113 126062.2915 127682.0747 151866.975 125253.3444 100109.6744 152755.1465 187674.3585 180658.3203 160357.8876 160881.5976 173161.1564 171823.5654 182446.857 203983.6229 209982.8552 189625.9062 201852.1728 186387.3784 154331.4579 184.9879736 171.0520362 164.8787378 144.4470745 150.8640721 147.3136791 PI(38:4)>PI(18:0_20:4)_feature3 5101527.774 4524914.068 4952981.814 4880470.228 4596459.743 3677193.989 5794787.495 4880763.571 5253775.119 5087580.031 8776684.16 8636965.539 7425110.409 7862206.795 6941754.4 7302360.582 7035813.005 6924507.515 7180944.493 6253119.252 5181190.429 4197313.21 5194615.595 5106456.227 5457659.702 6810545.582 7376192.657 6241542.612 7170415.339 7956638.427 4936676.168 4783907.944 5796804.284 5140603.374 6297950.71 5848349.07 4932314.961 6979854.991 5367821.846 5107283.281 7758746.545 8108058.766 7857899.245 8114349.477 7024490.176 8255984.69 6687986.167 8258775.004 5998429.306 6893322.569 5019402.785 5164091.397 4511371.043 4716426.387 6244899.743 6678625.687 6689261.048 6561814.513 6592065.745 6424324.075 6518151.497 6441189.447 6575037.994 315.5005244 284.0634281 278.3478209 284.0911018 269.1898612 283.3571927 PI(38:3)>PI(18:0_20:3)_feature2 144391.8186 161507.3153 222875.7269 191282.5139 201408.9335 173913.7872 159097.8495 149763.1715 159396.0803 167390.0874 148741.727 162000.095 266397.814 240001.2556 135435.4892 267599.8727 183399.8217 154908.999 139697.8057 175500.396 134423.6829 144454.0026 159745.0419 175277.35 170876.4529 125191.4854 171434.9445 132479.5846 148762.3599 179192.2536 130775.6158 104382.6039 130988.1812 142411.4511 170569.2154 125343.465 119933.9331 178707.9228 146934.0917 128823.2625 86920.32353 75008.89273 121204.0251 92145.45877 107070.8826 96406.84721 115069.9333 82357.08018 84582.77842 91471.85916 83801.24949 121357.6179 105466.9977 132853.6158 142002.0746 147972.5563 153198.3758 144238.2399 145466.9504 148691.9243 148498.9263 142884.2954 147189.974 177.3625007 184.180322 176.8515824 183.6268923 169.7843352 162.6885185 PI(36:4)>PI(16:0_20:4)_feature1 868430.7078 770411.1227 1108129.045 963132.1027 936757.259 790903.9027 871823.6926 872311.4931 919944.784 885622.9354 865006.2892 1027980.866 961658.7025 1151584.159 675242.6574 1111797.064 988660.0846 1077251.414 1041560.61 885635.8682 963978.8244 870640.5914 833795.7944 884875.3034 992173.8938 882374.288 879782.2371 783410.2926 953081.4258 1089063.891 899687.3182 722140.6832 897470.2344 867258.3929 988534.7046 824043.6226 820313.6458 1021677.44 930108.6708 905415.1624 725064.7854 965106.0612 806181.5482 776590.6973 700312.0873 705382.1646 849826.4116 703655.7146 516928.5858 724170.8529 600233.9383 640248.9624 569677.9005 651259.5254 858609.8869 878836.3041 899814.2606 869181.0918 878004.6064 860872.0606 881046.2511 865080.8914 882816.6055 149.6302194 142.1827276 151.2480265 137.9196579 129.8160721 126.8932899 PI(36:3)>PI(18:1_18:2)_feature1 34745.12512 28528.35835 38016.67778 27207.66445 42186.48977 41654.02584 26672.83315 25282.22393 34920.63903 36966.79963 57397.48318 68479.83913 34875.00968 61776.65392 34467.84606 87410.67152 78364.83082 98113.28165 52710.53981 59716.46356 35797.72157 36518.80626 14712.73854 36007.70236 37543.80963 64969.02327 51674.02695 43809.04976 68498.36538 65791.44126 33644.85367 16395.21092 48570.26959 37912.15717 42779.62384 26221.08197 42442.50476 27384.11254 42105.62058 28363.16408 43608.11082 51981.26749 21570.74883 41909.61413 37893.92909 28760.23311 55303.68606 30971.92531 27037.68199 41496.66246 43688.94435 44186.52908 38839.39353 40908.68482 42152.64244 41557.00512 43888.69358 43332.01552 43103.14197 42292.06803 42488.10393 42985.82277 42076.63818 168.7810805 164.5753011 172.3471474 149.1906982 151.4586275 135.8035185 PI(36:2)>PI(18:0_18:2)_feature2 650251.1397 597064.1643 861667.6883 712991.238 702856.6187 589423.9171 633119.1727 526584.0895 701470.416 637852.2229 1485272.387 1760179.453 1427715.936 2892463.583 1417594.936 1090914.9 1880815.775 1671789.361 1599137.909 1940260.181 604221.6698 657177.5894 521886.3532 552181.6728 650605.4457 2461648.44 1613373.351 891423.3365 1683065.681 1549978.646 510196.9733 486276.7585 832060.56 595714.8008 692888.5697 661720.2349 604518.4394 859581.4815 696304.4902 558785.2714 1120506.437 1097503.876 1031184.484 1086661.324 1200779.413 1151828.163 1600139.372 1268991.138 1010727.664 1213090.057 424228.2534 435997.6181 360767.0975 374102.5892 915052.1421 950435.738 1074320.012 995997.7844 988796.0843 987402.6747 981015.5932 985905.6633 943442.4485 141.7830792 135.8568153 140.1320474 119.6218989 108.7018684 107.2034513 PI(34:2)>PI(16:0_18:2)_feature1 242987.7881 240866.2785 333553.8385 269528.0477 298248.4547 272089.6878 234311.1072 222943.6974 261344.4755 258837.9474 315334.2685 395454.4848 341969.9716 408804.1586 283370.8955 420751.2782 416228.4395 392354.2314 356046.5468 368997.5699 301129.4035 300523.7549 231138.6917 254876.0733 280457.9871 397738.0817 331093.6869 273607.4675 389327.5298 387755.15 256578.0213 218181.5258 289271.7509 264863.5781 275855.3258 239027.9078 249183.7328 292761.2324 265036.5596 249701.0866 254916.8048 338045.8782 231243.3058 275836.9712 261637.2516 227921.0485 320800.5663 259009.0683 207067.6484 264414.5252 163231.9252 181511.712 152640.0007 161935.9878 279124.4106 284173.2113 296373.5239 296175.8298 298985.873 292658.636 283448.4381 286327.2275 285411.9701 148.8331908 150.3181863 152.0621505 134.1144957 141.5815994 137.0964484 PE(O-40:4)>PE(O-20:0/20:4)_feature2 37812.18956 28128.38564 35195.06175 35913.81751 29368.96184 32079.4944 30566.72903 28371.50178 36601.22867 32869.32036 68124.8949 82843.3342 47727.1987 75311.52372 50888.46696 66674.84836 73448.67533 79736.68956 62470.05629 67759.4022 29682.27133 28118.0909 26725.87113 30862.80562 35363.41714 87792.46497 67278.58258 50336.93704 74162.32991 69200.15691 29461.29909 28307.71654 41583.29776 32066.06706 37209.38289 38533.95909 35969.03735 40189.25001 37672.74015 29667.4008 66100.42385 63064.60838 52878.87216 57665.68656 59173.53914 65468.38797 68697.82039 61768.34237 50143.58881 63637.20949 49289.12517 53902.72677 43301.30225 42071.18763 46886.61364 51557.62375 51002.4546 48182.9398 49151.55459 47536.34741 49885.80987 47927.18761 50732.7047 155.7529646 138.7310253 140.9707136 140.5025355 123.3247897 127.3764784 PE(O-40:3)>PE(O-18:0/22:3)_feature1 47438.01561 38694.95885 52070.78079 33838.17062 42775.60759 44994.13551 40167.49948 42094.76883 46068.43854 44501.04732 69630.77526 94921.76211 65086.71974 84567.96479 56122.81311 77914.55649 85119.08341 83541.72361 77315.73614 79395.3043 39023.47973 34816.92673 37531.80229 46889.55216 51277.79939 82916.42324 74030.74588 58345.13388 74916.79433 80858.57272 39287.49092 35640.35882 56030.84438 43619.96119 50220.21462 45977.12584 45263.41147 48632.11243 51182.17853 41704.72281 59419.42077 64917.47719 61112.39605 58875.89078 62273.9811 58669.68083 76178.11245 58822.65092 52818.40083 68132.66052 52375.29069 60097.40875 52620.71233 56706.27779 58535.02676 59845.49675 60676.55821 57970.72925 57256.17845 59428.11944 60890.55849 58117.77481 59366.18342 149.8381835 139.0675831 139.7503645 174.3952275 146.8915153 152.9309524 PE(O-42:5)>PE(O-20:1/22:4)_feature1 9187.722919 11269.86906 9261.829141 1754.627862 7735.458866 7921.485274 5002.670251 11487.75412 8909.371722 8797.286251 22139.77844 25291.66771 15834.80865 27207.18968 16865.40016 18894.77962 21178.75681 23930.38431 22975.67559 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PE(O-38:5)>PE(O-18:1/20:4)_feature6 669395.2757 197865.7007 296002.6283 739419.9391 127918.8167 124963.3605 385763.0419 91936.43268 284329.346 171084.14 251932.2914 298513.7306 172552.7555 215439.0638 175116.2448 193357.2639 209906.1181 256039.9543 439640.1183 379237.2478 126452.5195 213628.2112 249797.2726 211554.6498 394495.541 234121.9951 392059.3826 119912.9734 178828.4728 300300.7384 73436.63993 79050.2953 104637.4495 86951.33096 96632.8115 278369.1448 168520.0206 243560.0348 137109.4612 95131.4644 176504.7207 201239.7231 232713.6206 239457.0984 168410.4952 196384.9676 356303.1875 272711.1135 239134.4408 266872.5834 124644.3716 129494.8324 125725.7386 131074.7167 228860.0108 231015.064 235495.4933 234486.3289 237775.1731 240488.9185 232234.19 226986.2895 231694.9736 204.0314087 181.7483495 198.3307596 191.5101822 176.1260534 182.1485769 PE(O-38:5)>PE(O-16:1/22:4)_feature5 163846.189 53519.84292 77165.69569 233510.5089 33645.54272 31657.56112 99981.69518 24164.3074 66651.29346 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36760.25363 28296.76173 48257.60867 39903.83044 52645.32886 45147.62185 29817.49595 37709.29548 53510.99304 42315.5163 28314.15366 22131.6971 25292.56503 23033.36263 26753.19321 14345.83233 36647.97335 23208.15934 21864.54109 32062.01891 18204.41592 18137.53433 28233.86298 28819.13417 38372.96082 39850.90175 39428.24693 40390.56384 41435.25559 38298.21297 41040.28162 38850.87708 38846.67351 183.5181941 175.905509 181.5005053 157.464427 142.2257698 148.1434924 PC(O-38:5)>PC(O-18:1/20:4)_M+H2CO2_feature1 157244.0472 114446.4686 122785.4534 139763.8714 98864.59485 98906.45209 156071.8211 127893.4261 139047.5268 126861.1228 208820.3178 224013.3534 173206.1706 238904.6338 181871.9412 157258.2064 172482.0288 188303.0799 206927.8944 166750.546 112966.969 103104.0764 140359.8195 119857.6052 142208.0338 239480.5042 212813.3797 137979.0859 192065.2533 191290.6666 111429.0492 126162.704 153405.7975 120618.16 134011.3853 167130.2783 128965.5788 157765.1231 131609.938 126680.2674 181283.8741 173275.4003 207483.8462 164166.1314 193269.4407 210450.8449 218197.1929 219414.7619 176077.2333 227012.4865 150147.8066 163431.842 127446.8762 143763.6957 159131.7692 165273.1792 170421.4802 153365.6177 157878.8049 171837.3909 165358.7473 152482.2509 166780.5673 180.0005672 191.0659804 183.5642193 180.9793668 171.6949354 176.3820491 PC(O-40:4)>PC(O-20:0/20:4)_M+H2CO2_feature2 18931.66022 14564.29251 16005.49863 16303.3051 16033.90423 13635.86477 18192.23057 18825.10998 21602.6366 20076.20962 34454.17599 39293.29722 23890.91971 35223.70618 23426.09824 28302.34386 32474.94007 33243.93507 30829.58346 28027.12904 15788.48729 13518.91808 18159.98108 18401.44513 24055.78781 35671.18231 31900.03802 23317.70291 34832.88479 33497.57396 16264.9752 17559.91281 24668.22711 19275.65411 22754.12966 21093.27227 21678.18196 22572.36732 22279.67649 18557.1288 29775.15323 30566.43389 26568.96484 28570.3051 27846.04897 25468.87083 31953.01947 28059.07889 24801.36151 33551.10405 25228.24261 24334.32301 22898.77495 21763.91363 24913.2984 26050.8977 25126.53297 25162.54678 23321.22889 23844.57531 26136.86354 24660.82111 25881.21713 167.4124258 173.0608623 163.2116247 167.4527232 153.4349158 158.7473 PC(O-38:4)>PC(O-18:0/20:4)_M+H2CO2_feature6 60751.84276 39449.29412 44652.24548 55454.51113 32098.17102 32329.7332 51736.43344 43451.81735 49429.10742 45497.88092 71156.20442 83157.44857 57135.7993 82966.5475 57512.10385 55993.86747 65163.08719 63560.89038 80975.80352 67742.97032 36611.14844 34943.98944 47150.394 39144.38514 52863.59005 77485.19944 78464.06551 42480.41852 72666.02422 70597.09451 37914.97996 44929.06995 52091.50332 40902.74911 43996.62486 59225.262 45261.74128 57392.46456 43907.11607 45565.55508 63058.17447 56652.40294 73601.34023 60512.11834 69341.79386 77308.68531 81868.2226 79323.0265 67872.33819 89481.85764 52352.43624 52076.71238 44462.53173 47757.71871 53710.27785 61065.32553 58428.46892 55517.59619 59655.03106 57592.34938 54477.18257 59216.50309 57051.59094 216.3166764 208.9484148 216.3470735 235.5190167 204.3229213 206.1624845 PC(O-36:5)>PC(O-16:1/20:4)_M+H2CO2_feature5 60458.54856 52696.4794 55324.99423 54106.28331 47667.73498 42073.75506 69259.2559 61602.04855 64728.43042 64384.78096 119925.0093 147327.598 89798.61955 129463.0156 93787.70638 79514.66376 100860.4554 103353.4927 112763.2768 92889.00158 55790.71305 53040.13735 73192.32913 56906.4412 68653.13508 144135.2124 113211.3958 77614.49383 119427.9292 102567.9664 62937.78091 62809.08464 78562.59334 70256.72449 72953.84001 95596.46966 69224.21545 87659.74566 74122.004 68916.95247 118152.2344 111150.4609 108742.4285 104245.3322 107449.5547 132007.102 133467.4542 135437.7358 107600.0185 143745.2 75633.70132 77661.20227 56191.44205 64190.53105 86705.88998 85695.45039 91333.99156 84970.34173 86141.5803 80431.9923 87871.12892 84044.3957 91537.92636 190.7307532 183.1706151 189.3589206 183.6580573 167.1505913 173.2606432 PC(O-36:4)>PC(O-16:0/20:4) M+ H2CO2_feature4 178589.1844 139467.9216 144650.0377 159254.3453 115878.925 121119.999 188286.1843 173534.3546 172658.3294 168031.9627 275740.4871 294061.6863 238200.4074 308646.4001 223751.5801 211783.6138 215542.3006 243618.4043 265435.3536 194595.6918 156729.6814 134377.1863 175992.2222 152413.6713 177395.1366 294303.4656 273057.7401 178631.6437 270674.7501 253277.5007 146222.1093 170451.7453 200237.8281 157510.0424 167123.7294 202439.2021 162682.136 201151.7197 167490.4423 158863.0109 237034.535 212072.3035 264086.3614 211697.4729 245971.2426 266706.1709 272764.2164 261921.5168 217495.7143 288128.7108 188910.5616 195707.5617 159170.8447 171687.3936 201982.7513 206212.705 211870.0111 206455.4935 200517.1256 205610.5205 208530.5571 198605.6394 210163.5523 191.0695334 197.4190732 183.3341894 180.6913654 177.643281 178.2837602 PC(O-34:1)_feature2 142325.9529 75974.52033 102266.7849 163372.0665 67251.40249 62617.33842 122514.5937 71630.06566 95508.14949 78709.14342 164250.4911 171932.6734 130930.1832 194326.3968 138423.5704 122729.9787 132494.1974 143305.8516 198410.0388 150286.4158 69739.93739 72825.52637 96529.94178 75171.83079 101846.6486 180900.2389 180614.5751 98525.28344 140682.2989 153790.7648 62222.13291 72942.96451 88641.17614 69862.36742 75212.40268 112672.8014 84208.70571 102893.8789 79964.12567 78090.24289 141998.324 137158.9936 163303.1718 146558.9115 154876.2829 171937.0278 182755.8533 168368.7747 146879.1533 180213.1703 80710.91615 83370.68572 66599.88467 73772.99131 118750.4241 123317.7001 124086.1004 121821.7062 124852.4051 122190.4094 121126.7674 119233.6235 123571.8482 239.102276 227.7735076 235.3529313 246.5339718 233.4187281 233.1530161 PC(42:10)>PC(20:4_22:6)_M+H2CO2_feature1 21987.53349 15844.49719 24062.62334 23284.61809 23893.58529 17721.5924 25246.5026 21017.53174 26451.2282 22500.69138 65692.61405 56208.14763 55425.5552 85153.39402 35348.99705 64848.52967 50692.93853 60342.9517 57650.23256 51440.35495 27104.84223 22137.9587 26083.28408 26071.39952 28934.75095 46582.89941 69354.20408 44091.53795 56870.42693 70174.5099 22477.29525 15150.40836 26196.04507 24785.22755 32308.91309 21450.25394 21962.96513 39388.23325 26063.92319 21096.38067 32949.25162 36336.34765 42052.21669 45194.76612 33961.0735 36312.84204 48110.81058 42389.54117 30687.92523 48110.7655 18421.04492 21157.55642 22109.94034 22748.94682 36913.75486 37959.28503 37075.56159 36667.25403 35800.01858 38670.496 36181.82424 37612.02509 37199.54196 156.4891478 133.2200497 131.0625161 134.4482642 130.591092 125.4588699 PC(40:8)>PC(20:4_20:4)_M+H2CO2_feature1 180478.9696 142476.614 177491.9709 179522.8623 182679.9054 127375.5979 206957.1315 182330.7252 207057.49 190442.1528 258355.7578 231528.7462 215287.478 307927.2531 169064.799 242745.5965 204285.6936 263361.11 225137.5772 212989.7128 186367.1753 154971.8058 185012.4869 181484.3546 192424.6767 217714.002 249456.3892 169817.0331 234850.2294 267932.516 176477.7843 141934.808 194036.4096 198444.1329 236322.7665 181074.7795 171745.0975 264777.306 220516.3934 189397.8409 158719.4441 163348.6252 177902.6667 199280.6547 158561.6603 170120.7373 200038.5169 181686.3006 144266.8758 210944.4491 184349.8131 198578.9482 193733.5279 215233.8727 195052.4393 196944.6979 194086.1156 192995.7481 201713.0693 192345.4657 196576.8503 193975.3025 196225.318 147.5521423 144.2757239 158.421107 142.2983238 140.9113128 141.6568803 PC(40:7)>PC(18:1_22:6)_M+H2CO2_feature3 174497.9858 117795.6198 166983.3089 149113.7815 148872.0083 108290.5308 191116.5872 223295.2009 212613.7072 185490.5645 269170.415 239140.8369 249633.7535 414911.4865 178723.0468 242739.9547 225700.5122 259079.665 294307.1212 195783.9108 194697.7413 159512.5947 186148.1045 186979.6068 204418.1706 230119.7082 266056.0686 190944.8833 260977.585 268503.2749 199814.1844 129831.8901 169695.5421 173547.9807 234720.9171 141690.3656 153462.8166 225330.3211 203817.1558 165258.8568 161731.2626 166535.6011 193876.3753 209859.7742 183430.9031 199046.906 197328.8858 153507.7008 145376.3419 180339.5474 130014.5303 157328.0329 144877.1827 158067.7411 202171.379 211003.8466 208002.0227 199963.0179 206936.8139 199172.7279 208257.6127 200196.6163 211423.7786 197.3507846 190.1372261 180.4378749 210.6480692 186.4175947 177.4976842 PC(40:6)>PC(18:0_22:6)_M+H2CO2_feature3 1735403.159 1467482.48 1566937.373 1531881.162 1531389.067 1153167.873 2011057.076 2037905.681 2068755.415 2039717.639 4395617.486 4841889.422 3453273.438 4788863.492 3487368.171 3076739.537 3344944.372 3753520.772 4284085.251 3221136.961 2073066.544 1684453.66 2094800.986 2039499.629 2160120.354 3812594.616 3868144.17 3028690.857 3783111.667 3879560.263 1951401.475 1806847.994 2358963.492 1967491.647 2734174.875 2216821.044 1643647.429 2869370.564 1968816.301 1884656.525 3945389.67 3653763.989 3669775.021 4193009.844 3861088.038 4237068.979 4116693.371 4344884.253 3340635.132 4084161.454 1333618.562 1437501.413 1261170.703 1350762.34 2883348.963 3024256.118 2983390.43 2867416.031 2892145.198 2940577.88 2983800.497 2969119.975 2907313.91 193.7210705 188.5158478 193.178267 200.7677774 188.622097 192.2032593 PC(40:5)>PC(18:0_22:5)_M+H2CO2_feature3 367994.8539 308710.2863 391851.5501 321243.5582 277385.9715 299258.3409 369217.7014 419693.5832 356012.584 389397.1577 595254.2886 633262.5766 596323.8858 795245.2221 480428.0403 565307.7371 599221.2243 536322.9448 590220.7459 548890.2777 340404.0381 347140.5074 370643.9698 339039.6332 430880.009 580606.2987 475851.8762 491790.8521 544840.4166 600786.9673 311235.8384 320414.9216 381963.6783 330648.4287 345102.7281 315902.1126 280980.0351 424721.0529 342078.0758 321725.8743 446934.4016 480438.9751 469445.7953 494495.5415 540163.3262 543404.8121 462553.5015 445978.7241 412454.4985 461836.0813 338891.4832 289279.246 280400.1297 306336.202 465214.0164 419390.8321 436651.1644 453237.0684 461650.8024 415687.4229 463016.3349 422743.2547 457375.7918 256.4005651 261.3152202 238.9234803 227.3635876 219.4350979 218.0894492 PC(40:5)>PC(18:0_22:5)_M+H2CO2_feature4 78982.64848 49693.59828 86896.21228 79677.12136 66385.1881 49451.51764 85521.50628 91750.09352 94819.17366 87388.01704 281912.3609 251589.583 198346.2238 327967.6723 192481.7092 199648.4504 190485.605 199518.2877 245068.3325 190982.1199 70504.84458 49239.45059 57768.7998 66763.36519 109083.7994 203456.3705 225632.1792 156167.5354 171698.9216 188721.1674 82853.94098 58843.98337 112581.2354 92558.98359 134799.5819 101167.9485 60386.02744 184747.6321 110319.0823 89439.56522 242851.1922 165463.9379 281076.6319 352680.8595 282973.7825 276700.0014 330323.9528 315387.4252 235988.0341 266679.1457 26428.70827 28894.91965 31667.11778 35753.76115 162186.9877 154636.241 156712.0346 165493.785 164393.0049 159668.7685 153757.5216 158954.4787 162133.3496 192.8137026 196.6276243 203.1756049 205.5788314 186.4027338 182.9285814 PC(40:4)>PC(20:0_20:4)_M+H2CO2_feature3 31020.51732 25997.73674 31206.66493 27618.71341 32072.89435 20631.87435 34398.07032 32707.00647 39278.48191 31283.9877 47552.62282 41718.13055 37757.40985 53434.01052 33687.26131 37789.94513 42844.05111 46309.07606 47864.51661 34343.5439 38030.47455 31565.32963 27976.63725 30661.24486 43482.69954 42192.31028 43289.20495 28519.85547 37733.53308 38203.24485 30592.2703 26949.68421 40397.52614 34719.92805 36738.79015 31785.06433 30840.23153 38818.23156 41725.90495 27894.33119 38370.73093 32837.15033 37589.03578 43735.70208 35715.55757 37006.47831 39740.83521 37816.55584 31162.28166 39824.77857 34710.44988 32060.46053 30990.15327 29168.22259 24701.454 38433.35436 38589.71232 37221.84671 37252.90222 36263.58649 33313.32221 33369.12351 32519.27422 264.5283093 233.3271743 259.6483234 244.3719162 192.5986829 214.9596864 PC(40:4)>PC(18:0_22:4)_M+H2CO2_feature2 99649.89786 79331.14571 111459.5635 117066.2495 88326.7525 70440.03265 108481.2097 99852.01849 105161.8945 108639.5198 246771.9371 231051.8175 180303.6614 272255.3752 183580.3261 189694.2469 177727.9674 183634.6036 214220.325 188319.8631 80371.31154 69416.48598 86306.31898 83092.96526 110353.1004 189058.2474 204418.3741 161160.9595 176115.0512 187758.213 92835.75935 86360.01503 124779.43 104044.7684 133884.2167 119768.9484 80474.96711 160857.3511 110000.1296 100461.7118 184521.1614 154946.762 243513.6057 235494.6976 220608.1784 229942.8331 252106.6787 217323.149 172957.1159 207160.6517 73125.24469 76358.97893 69568.69517 74363.95718 148559.4321 153227.6021 151981.397 146103.2007 154477.7644 151448.0251 154140.065 143739.5503 153255.8508 214.5138204 204.6748157 211.9672364 233.648765 202.7343776 204.593859 PC(39:4)>PC(19:0_20:4)_M+H2CO2_feature3 84760.19744 88492.33817 86393.24415 92004.80237 86596.54996 61356.2492 132664.3803 115398.5272 109062.7226 106852.2945 110752.4003 108046.9104 92043.93152 139075.7657 101201.7136 91491.10055 83803.37418 62993.58358 103870.4048 73553.32328 111641.8276 94605.82792 122459.8954 108585.7481 131323.4464 99514.68782 89939.38711 74854.1172 104016.7712 97211.7822 117393.0771 96670.42763 130003.6602 104393.0373 139558.3824 109880.9975 106004.594 138893.4854 141537.344 100394.439 103703.0107 78407.24972 108671.5757 111698.1299 89523.28441 109378.4415 103966.423 56008.93071 78044.45331 109141.3297 100404.0184 98974.23961 87428.9019 86535.36495 99923.33946 100340.9504 102078.3895 92649.33092 103001.0471 93351.99768 105932.4513 93490.22859 102888.2722 204.5588566 200.685977 215.3850754 202.1731284 194.0228152 181.2265164 PC(39:4)>PC(19:0_20:4)_M+H2CO2_feature5 76778.65385 84623.96401 90335.70778 76526.43985 73906.54825 54690.9642 94069.59877 91670.03194 87992.18864 79246.92343 139950.6168 134815.8835 115964.8521 161581.5538 117173.6885 101391.8898 112114.531 116417.6087 134567.6272 111294.2728 93735.07631 75930.29809 92822.27503 83180.59531 91994.79 138772.1303 123151.2359 91308.95461 132131.6538 116616.5586 85578.02041 79147.28354 102888.1643 91321.746 90158.58653 88470.06309 78696.34724 103033.1933 100879.6793 80733.46265 126361.9156 98115.95788 141095.0828 137691.3675 115691.9297 125747.208 136270.9513 131863.3943 106514.2508 135933.487 84851.20946 90591.30418 77567.79094 87005.99482 104982.5585 107365.3654 106633.6825 101815.6357 97475.03379 105080.2712 102274.6641 108852.7117 105840.3814 197.3406266 189.523263 194.6964815 206.2813576 190.8456303 195.0169873 PC(38:6)>PC(18:2_20:4)_M+H2CO2_feature1 452540.4079 434576.444 580464.916 513431.0384 598128.3043 503976.2074 444940.4583 390542.6127 532666.0913 471029.6736 586394.3516 585715.3788 586273.812 735178.014 381982.6375 750808.132 633815.1843 766469.3796 595127.6776 654760.9285 543413.199 543694.2073 414273.9634 495070.2184 521862.0612 589460.5178 597969.9403 486270.4866 608246.5126 687296.2702 463523.7093 318037.3668 504027.5942 498825.4729 560572.9879 392183.1561 491378.4349 492847.9942 582148.7316 446293.6315 384066.2673 430161.5774 377500.4937 420685.7902 366716.0282 363174.3407 494991.5819 327383.9262 339914.0594 491627.4462 533730.3994 604844.714 538947.0672 606715.4223 503137.8585 517219.1554 523018.754 523324.7239 528876.5758 516349.6452 503242.2808 508607.0684 523312.393 164.7303453 167.4189451 166.9188915 164.7050796 155.1710522 149.7009489 PC(38:6)>PC(16:0_22:6)_and_PC(18:0_20:6)_M+H2CO2_feature2 2316645.478 1595910.571 1766491.855 1757574.554 1853624.081 1431154.586 2447708.493 2668056.379 2599301.737 2429054.949 2808470.563 3221700.399 2446353.894 3585401.057 2124952.628 2266683.163 2224286.81 2613563.902 2888830.927 2186085.448 2375208.37 1970685.302 2437709.696 2399483.29 2425295.863 2901543.567 2686877.715 2163268.82 2789742.915 2769973.556 2375613.149 2003215.092 2326342.46 2367597.706 2898523.977 2339885.93 2033741.968 3051846.209 2376254.113 2265431.059 2244525.11 2385446.367 2366433.574 2421050.777 2414827.266 2342383.693 2606757.475 2618328.053 1959567.433 2404974.703 1947275.128 2102663.346 1856584.56 1934722.485 2360944.7 2445249.602 2421475.763 2364188.334 2429217.922 2358207.4 2369707.669 2382976.644 2447804.332 167.8341153 165.7237535 168.5450705 166.3651919 160.2604017 157.0053444 PC(38:5)>PC(16:0_22:5)_and_PC(18:1_20:4)_M+H2CO2_feature3 1706017.699 1379902.946 1560861.08 1514445.616 1500969.331 1216279.894 1709582.861 1881133.21 1830460.448 1668305.792 1463741.614 1352268.938 1624789.978 1980954.364 1239451.587 1546511.845 1599016.94 1567078.784 1679927.819 1241002.402 1582515.049 1392292.377 1550981.075 1568213.272 1830580.529 1463261.825 1659851.492 1218736.154 1404853.395 1575392.522 1736061.569 1381457.17 1533064.336 1538458.111 1906014.581 1364583.151 1481002.102 1661934.175 1766002.428 1570052.445 1021309.791 1237571.512 1236897.033 1144172.503 1271685.222 1251981.618 1116008.574 1025778.149 1151413.594 1111818.004 1608710.793 1576873.479 1531976.768 1622712.456 1445065.856 1609241.823 1583247.439 1544595.274 1409890.815 1563468.889 1560582.16 1540906.96 1507159.512 231.4060531 197.7839895 203.9689545 201.4158489 198.5225376 187.2777818 PC(38:5)>PC(16:0_22:5)_M+H2CO2_feature2 1820.784387 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402667.8152 395408.7211 404174.9574 404347.3922 393638.1789 388488.8824 185.5408584 176.4790683 184.0254254 173.8017477 162.5279319 159.6172296 PC(36:5)>PC(16:1_20:4)_M+H2CO2_feature2 126422.9913 79819.41755 201561.5133 159920.5495 165974.6586 133837.1558 117846.8203 118279.6167 136684.1106 93367.29117 126179.2591 108902.2265 147846.1997 260554.9791 47199.07844 169531.7895 122540.1575 151048.817 123948.069 108881.0476 126956.0437 112058.2475 90339.68393 126761.4406 123731.4385 132714.9002 124168.4389 97907.96868 109810.7165 145894.8921 113923.697 70687.60955 109543.8199 113356.9261 147299.4109 76543.82112 86351.47819 133379.3087 126115.7923 103303.8167 42655.08452 87429.05867 95455.41548 57286.38219 71650.82152 66923.51071 82871.01594 63304.29759 52003.52847 46071.94888 88539.15789 96017.07531 94242.39634 110486.7447 114784.5202 116155.3016 115016.6954 116517.0189 118534.1696 114123.8069 117667.6493 118697.392 111589.0661 175.8035132 171.9922703 188.9566747 176.1202381 174.5004256 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30383.19625 13413.88278 35876.81338 29517.76313 44946.47378 20323.7164 23718.05935 23022.70945 26270.58096 16362.7217 20779.76181 19720.92256 25660.66233 22191.04172 16126.86093 23844.49994 26126.46133 20441.27536 13851.94957 26193.91986 22970.86356 20953.2937 14947.74233 21720.11019 15403.59788 23596.08928 15518.72142 15970.23015 17761.82431 15263.08659 16532.67587 20728.66016 14482.29591 21539.88764 11701.5954 12053.08047 17857.62151 25435.57378 26286.47529 26198.15988 28257.25635 21744.51218 20494.84402 23728.0634 19658.06527 20773.26913 21613.14648 23480.37435 22628.35352 19422.8966 199.9100342 191.9500299 198.3977796 190.4748283 173.3428127 175.0028879 PC(34:4)>PC(14:0_20:4)_M+H2CO2_feature3 63143.93578 52904.38143 78926.97444 77341.32499 87917.78017 74832.50104 62456.28876 64490.00891 77600.827 57345.90943 61374.78506 55805.70895 71783.61963 108003.2693 44665.30278 100977.2829 87338.63557 85398.48816 76439.64108 78344.24534 70651.28631 73573.0687 46173.50349 72327.40778 70586.39032 67033.95518 64776.21049 45683.05102 56634.18293 65758.26802 66535.041 38025.56033 64283.41049 71451.36755 76917.68879 50194.52417 47617.56066 66255.57956 68839.68264 58450.16148 36071.0073 38658.26316 45594.52838 43575.78373 43508.45884 48346.41154 48595.43649 32894.21201 35293.62138 45974.68676 47315.75809 57025.87011 54315.68425 60147.7106 60721.89626 62841.14017 62513.04195 61982.27199 62279.22051 64511.71813 62737.31816 62925.36255 59568.24131 145.4818595 142.2209454 137.3196303 142.5779843 139.5889002 129.0729045 PC(34:3)>PC(16:1_18:2)_M+H2CO2_feature2 150253.1544 128390.6641 261826.7109 126047.5037 261535.6804 258115.9803 143250.4769 79866.1081 148195.705 84465.00768 196984.5501 192722.6062 210183.941 413087.1803 99658.25353 352766.1353 238699.3629 252578.5207 222331.0982 191524.366 188714.0044 212994.944 116220.7369 110177.1088 98494.60258 237867.8849 192741.8556 163618.6523 113157.6398 246992.2014 138663.3614 99951.08147 162857.6122 129078.4911 171372.629 119342.2261 131409.7391 144568.8598 157959.3558 128663.6347 105159.5571 141110.6761 167183.4453 130688.5952 116014.4021 99375.22154 134034.3871 120702.5387 115604.528 129301.6511 167760.3313 169161.3964 153941.0334 169876.2413 190682.4922 195278.5479 209215.9936 192714.9385 166028.8491 192199.6756 197597.9717 200392.433 193505.8239 269.7267995 253.2490425 252.2771445 234.6359705 221.5491871 217.5966588 PC(34:3)>PC(16:0_18:3)_M+H2CO2_feature3 64794.96993 65449.77874 108392.8861 93403.89252 115875.8328 64346.08086 62695.23255 37967.78007 65065.0123 37782.07752 144522.3858 168281.4982 222192.6792 292421.9744 122636.2742 204825.2641 166570.8574 173674.744 179640.3713 161398.0772 88278.881 73632.88142 56152.00174 46364.93522 73963.99647 175101.4404 182694.3708 119869.1482 132395.7155 196522.6944 62460.77044 48254.42356 72360.95843 68233.75375 82780.91205 62532.81033 52825.16022 93873.68845 77586.56456 42534.04441 115209.878 119554.4718 187313.5653 115411.3406 134917.4692 107547.5656 151858.4946 139892.5152 121432.5202 156285.0983 32960.29006 35081.88688 35796.12394 27450.66461 115578.7286 114967.2047 116827.151 119242.5195 113432.2924 113895.5194 112478.7754 121252.6392 114755.8358 163.5871055 162.5709873 154.2781778 149.8548406 156.9390849 149.0316987 PC(34:2)>PC(16:0_18:2)_M+H2CO2_feature1 6828934.225 6460612.252 7525961.451 7147895.224 8209437.279 8023990.444 6272637.213 5426755.931 6766420.994 6276385.586 7465114.859 9205115.159 7280025.704 8284878.292 5939451.149 9134368.358 9246106.243 9513512.537 7521122.614 8305734.043 7308353.615 7838757.302 5922728.895 6916571.324 6924033.28 9585462.663 7670012.547 6896334.409 8616863.546 8545084.61 6688575.225 5932008.928 7552321.379 6766307.144 7120677.663 6488880.32 6884571.332 6516153.926 6875969.548 6796274.431 6851644.274 7884945.17 6513638.824 6178426.614 7489625.462 6310850.861 7812260.102 6477791.271 5822020.341 7380231.879 6790764.584 7262784.99 6398708.056 6794054.017 7200278.276 7363735.278 7253771.354 7532407.26 7299453.182 7280173.72 7214944.773 7290400.324 7356712.817 198.6650346 196.563098 198.2732081 583.8663134 195.0067351 186.3453714 PC(34:1)>PC(16:0_18:1)_M+H2CO2_feature2 2465841.158 2304008.3 3237033.848 2928081.363 3266302.075 3038701.372 2265416.57 2067895.128 2306643.508 1999466.758 2718244.245 3213812.368 3337333.616 4033092.671 2351560.326 3785959.696 3255783.442 3127010.983 2866181.32 3234085.657 2128754.224 2229887.852 1873725.007 2197029.203 2264361.409 3782068.742 3150296.764 2350745.801 2753849.301 3146784.774 2106305.2 1823002.15 2163308.731 2093969.111 2368143.825 2286151.161 1901763.117 2518406.672 2161461.218 2257053.801 2250672.56 2384755.702 2780125.116 2299474.477 2698505.443 2488739.668 2640349.966 2499858.032 2332961.78 2551050.854 1643679.113 1747024.842 1591987.741 1699343.829 2560941.975 2547155.904 2668236.413 2545171.636 2627700.273 2604015.627 2528638.624 2529377.163 2637876.907 207.2963991 193.2292585 204.8226219 202.5568133 193.2684322 191.8002767 PC(34:0)>PC(16:0/18:0)_M+H2CO2_feature4 378696.0255 268704.075 310654.5565 419542.1623 265227.1696 247626.0845 343429.914 261650.922 324603.4763 284676.5641 387020.0188 469090.6809 291351.1458 440025.2864 342302.0116 342440.371 383874.4924 431933.9742 426028.3784 403144.9495 289279.6404 282812.1951 283739.0436 299086.7658 330577.64 499615.6918 416133.1057 277242.9114 365811.4864 384878.5408 249148.9131 236939.785 334036.4543 274792.4174 314367.9596 351508.7135 281577.6066 371236.5573 291866.61 288031.4923 348233.1946 310594.3071 317474.791 338382.7388 301948.9338 341143.2078 393421.318 340325.316 321314.7434 357319.9509 286177.5024 294272.3036 251382.8727 273585.0632 330200.5415 334946.014 351032.8929 339392.967 334196.1633 352570.4759 336580.6511 329967.6997 337648.6701 238.238413 211.8846397 229.5537695 244.067203 234.7991987 223.2461885 PC(32:2)>PC(14:0_18:2)_M+H2CO2_feature1 73204.38806 73976.19624 112665.1297 99678.06141 129353.065 137881.4622 65241.83466 62502.17824 81206.5297 58644.4195 75783.77034 84396.64432 88837.63566 138063.4777 54876.87502 149191.5977 128833.2608 124150.5512 93880.12162 103011.7872 83703.0982 106323.4306 53195.09867 76531.73842 74676.11926 103832.246 81344.31912 62913.47154 83244.59245 100047.9821 64255.96583 49727.59038 68226.16221 69560.17702 75062.47247 63884.96555 58821.68368 63619.51035 77952.91108 68347.23946 49547.6069 59290.2775 64003.25691 54469.74981 60953.2758 57188.39738 64241.68576 42568.14113 48737.50759 58435.50711 59373.09512 64671.66004 59736.07542 66973.30666 81670.14478 79358.5554 79365.59889 78724.42061 80512.80072 78535.40723 80834.37845 81854.87892 78899.06767 151.4520489 141.5746714 150.490391 149.0190953 140.6545862 138.2156798 PC(32:1)>PC(14:0_18:1)_and_PC(16:0_16:1)_M+H2CO2_feature1 136623.3055 107319.7449 326718.6765 217601.5695 276893.2596 288249.6516 122838.1531 119758.2174 151345.2561 117867.9637 163859.8191 185091.4123 265552.5531 323748.0065 108307.4525 362394.9121 233166.5334 248135.066 216247.0422 220047.5316 150561.3008 154842.3041 89702.89486 153227.4488 173907.6096 170369.186 178501.62 137688.3798 151050.5163 200404.7716 131372.6143 77822.56577 133878.1819 131476.4989 153221.2306 91419.73834 91295.5103 139793.2367 130080.4909 105871.7519 99414.97866 113095.618 139878.8054 115930.2129 117704.9308 131804.3597 114476.5057 96075.2308 98117.05558 83003.30404 69211.62072 72871.74883 55070.52407 84258.34667 164820.7503 167607.9961 159639.3937 149323.5128 171922.1557 139194.3957 170111.2309 162437.1176 167017.4016 159.279456 163.0456399 158.6437538 162.1414786 161.4473148 151.6360812 PC(32:0)>PC(16:0_16:0)_M+H2CO2_feature2 1159736.82 488011.031 693073.3404 1302566.06 414329.1337 392629.7763 795617.8422 367605.2886 648319.108 481008.699 509459.4534 648965.9763 462633.7153 569043.0024 415327.5184 531332.1168 510049.8331 634204.3591 818592.0084 761324.0204 428519.3256 549787.1395 579889.6464 551820.9732 790611.5221 577447.3807 751198.2401 345239.8119 452487.5872 644810.2848 350865.9039 315519.1285 395840.1538 340347.5023 404372.8071 649999.4123 488973.4792 606611.7828 425203.4242 396543.4317 411661.9147 470096.8082 514054.2708 512960.0396 408554.4542 380619.1151 664581.4155 510496.4509 500718.727 554653.5255 375631.7547 397219.8256 367010.0006 403636.7837 529894.4088 549610.9548 551290.0382 543110.9881 554118.955 556767.8497 548959.9814 550286.6056 524415.7165 207.209776 209.2153415 207.8061384 281.6710672 193.7691934 197.4839647 LPE(O-15:0)_feature1 116915.6052 112006.3882 120911.8461 117588.1516 118542.4026 121778.2574 118827.0888 116590.9552 117271.4853 121842.6731 114658.7756 114899.5124 115083.3669 119812.5574 122850.1703 116158.6089 119046.7845 117968.6906 115387.6931 114149.7197 117524.1785 117638.745 113379.8806 118212.5186 119288.3934 122536.5967 120863.7026 116557.3128 118332.372 118527.4076 113249.9993 117410.0711 119807.9494 116535.0497 120344.9823 121128.8128 113728.744 115819.6634 118752.5671 117352.3787 114107.7469 118624.023 114875.3083 118342.5159 118853.1683 113100.4496 120177.2696 115902.6431 115852.0801 115729.8946 118129.3812 117575.2626 114151.2783 121167.035 120484.6242 117097.3367 112945.0543 115961.2246 117271.8358 112665.835 116009.7387 117062.9727 120282.4579 89.2207643 83.8219676 89.89770356 90.43695267 84.44041714 79.1787625 LPE(22:6)_feature2 19701.29741 22151.02541 21898.10669 25004.83852 25638.60144 20785.50301 37008.46975 23089.43113 23806.51496 21736.72579 40392.36717 45253.95806 38557.84574 55030.04383 31491.42588 36644.16288 38215.67748 37748.69778 52390.9461 36270.7561 29916.52353 26121.75113 25991.67267 25852.55966 27969.81636 52568.19533 41750.38826 31046.34816 34442.30125 36161.03596 23867.56373 20432.00689 26149.82905 25793.18755 30994.58335 31417.48532 23397.93394 39062.46667 31820.73771 20622.79017 40430.29154 32594.33447 28933.0119 40325.73155 37762.18239 35686.73341 42036.3056 41722.63792 28573.10259 38523.87846 10296.16696 11426.39351 14819.34263 15321.07452 27034.31753 26958.4976 27247.56878 26509.5457 30314.74358 27427.8072 27811.0936 26513.89734 26629.4964 123.1403833 125.2905828 137.9649448 123.0345651 133.9869343 133.0127564 LPE(20:4)_feature2 60572.38855 91212.43337 86650.15524 106048.2841 107335.1314 89398.49817 109463.9701 63183.25207 77048.48691 72944.04642 115756.9928 114073.6602 125327.5118 149451.541 91643.27996 115921.896 128077.6339 112294.7401 136878.1507 115304.7972 90655.18718 96448.05006 86402.25666 81804.76589 91466.74178 137137.9071 120049.5094 95398.56841 102965.85 106646.8596 73172.68251 70771.2836 88276.67482 85061.49443 92000.5872 85203.32636 83483.06222 112447.2409 104959.7474 75869.57309 126492.9474 98281.64896 106108.7109 113958.5325 112188.5972 111341.4877 119070.3233 123888.916 80425.24361 124667.3084 43211.71711 42299.89604 68262.31081 68847.66278 82317.16958 84338.01432 85551.56077 84647.23206 82581.80336 79950.85751 84057.09219 84912.48061 84184.22102 118.6280653 120.9546013 125.7085836 126.3996731 120.3063868 115.0579906 LPE(20:0)_feature2 247476.0774 263006.7708 282337.5921 267685.1003 279308.1345 268360.4307 275563.6919 263616.7624 291399.3605 259210.5427 377290.0304 395674.8436 271733.7296 358847.1028 359609.4965 318672.5955 360430.7577 336802.7403 334988.7199 342112.2969 283849.5828 276257.3838 250560.2837 266458.7282 273970.456 379660.1943 316876.0039 282577.9107 367346.2568 330233.7473 266393.3184 257422.8935 271508.4144 287102.8314 270177.1832 266216.0844 242247.1248 329173.2424 263398.2526 284736.3437 365914.9134 335507.6755 309898.7597 331069.0329 327459.9038 397945.7694 346314.0415 354645.0005 294071.9563 366189.6428 303682.4086 301970.4425 291814.9737 315820.5467 300932.3911 327495.2868 309810.1693 321865.0142 319726.69 322960.5734 317201.6862 304883.2774 313474.4232 107.8187051 94.50091904 95.85938856 108.3456896 99.55038565 92.78849791 LPE(18:0)_feature2 190581.0294 226072.8508 229581.4842 273313.126 264927.4491 251739.0939 246364.0917 189426.7985 202029.8119 168400.8085 372061.7553 378577.0549 296090.8814 371812.9663 337025.7993 326660.8529 348091.9241 333483.9732 350365.7938 372073.7104 206191.7403 231548.357 193990.8247 193675.0171 208383.2233 444464.0452 305479.8471 254751.3565 338721.3212 317870.6878 193354.5411 189889.4432 223566.6036 228351.3323 249257.8807 235160.4156 181926.1348 264111.7323 200641.9089 200089.9503 350275.3025 310211.2682 286519.8865 341803.692 352429.2989 382571.7424 342089.315 352673.8347 275682.0903 302525.9606 172074.7475 177708.5316 168418.6748 187245.8878 284239.982 256718.1629 284214.6503 291654.8718 286576.0198 286167.3989 273897.2792 281304.0017 270179.0369 100.7590199 83.46210995 89.20143807 83.61160991 92.60243804 81.82351708 LPE(16:0)_feature1and2 198954.4306 189960.9105 230521.838 220456.7059 261747.8215 261065.0236 242655.7738 182611.9425 208885.1627 172187.636 245940.6774 240412.2947 209244.5443 268172.161 232456.4105 249587.9035 246988.341 246236.5403 246289.3192 254070.0433 199506.1366 230550.9887 180459.9079 194368.3033 236967.8373 315411.5433 231351.2606 196310.4071 250992.3815 225051.3977 188645.2587 187764.0867 208902.3251 188571.3818 218026.6612 201970.0766 179437.7709 253529.4356 196005.6655 223331.8188 214599.7776 212003.2792 209776.3857 225944.8253 246542.0739 248109.4745 230533.7776 233756.1134 179855.5042 219190.6063 122944.556 130143.9591 157866.0006 162421.4565 221678.2262 229787.6679 230665.5212 229564.8856 224259.8612 238354.7261 228050.8076 226218.0481 222559.072 101.6104756 97.62363265 98.25698859 109.0638357 107.7187837 87.83035708 LPC(22:6)_feature2 351018.1989 290998.8017 330990.4696 365722.7862 432027.2 317985.9795 467809.6572 349590.6904 419932.8088 409249.5877 632626.1744 577854.7865 444127.4241 612808.7101 433909.0445 523117.7345 575343.0134 647184.3512 654422.9833 601707.8059 485167.3426 402413.4559 426166.4236 419194.3547 504043.3624 649360.6021 603853.7268 459038.9765 555363.7303 554742.7714 429451.6501 360977.6629 418810.1705 415324.6324 562022.3276 417754.4944 392670.2818 652330.9259 488097.3949 400072.2495 440563.4814 464961.1874 397231.3995 497226.2668 400219.3089 486901.5699 578298.7322 462338.9886 414594.562 469428.6336 350254.0583 340898.9566 320668.2843 311387.2742 417381.6166 420511.5695 439219.0816 405894.4823 418894.8386 407576.0848 423844.3598 429450.1436 418994.2539 134.0396288 134.0409563 146.6042684 146.2032779 143.7875384 133.5451421 LPC(22:5)_feature2 78793.59582 59209.23014 82412.32019 87916.74719 94726.83978 95903.94967 92289.74801 82067.81948 77470.1032 91740.96511 88141.15805 75703.35745 75365.89171 102600.0201 69911.71336 112586.6966 108753.2752 105312.9192 98091.80355 105049.3824 89929.86631 108083.6091 76823.52181 76417.59968 93285.88306 119066.5876 89792.46009 76312.94868 79090.21538 95341.29183 72463.43115 67479.38928 81992.78368 67511.82114 86910.27709 66281.16142 67263.59491 102881.9158 87399.17027 65052.88307 60539.3061 62701.34638 55042.44207 69051.24437 60650.35646 72310.09981 78785.54036 54733.03742 49448.49162 57773.01235 67719.67412 68656.54639 65514.93362 66735.03843 67484.09105 68073.21638 62901.08259 64597.76002 65082.6998 64775.9405 66502.56467 65035.09506 68067.61571 117.3874218 119.654082 113.4344587 122.24827 110.371343 110.3673013 LPC(22:0)_feature2 17261.27845 15712.05013 19631.63793 16593.99387 16865.38447 16288.81569 17478.69053 15325.34106 17994.10886 15585.59243 27402.15191 29462.14388 21932.465 29735.48894 22491.791 25162.02693 26879.6987 28182.13202 24425.73367 24236.8307 16325.95516 17459.47549 16016.63231 15397.06494 17312.47027 28014.47788 26120.00972 22026.49374 27478.8556 27476.58191 15480.52708 14523.11962 18769.60523 15013.24628 16851.24655 15621.05918 15436.51834 18290.59696 17353.66433 15524.66275 24003.23107 23940.83301 22577.99441 25074.89258 22456.67867 26103.90077 28289.52214 24270.57651 17985.4794 26668.51018 18660.80778 17238.79595 16497.12446 18191.47214 21399.64757 21408.25672 22342.62333 21875.62793 21468.52516 21500.34252 21149.47314 22436.68227 21368.96375 152.0369743 157.6524695 170.6348204 134.9843713 142.5392499 146.1244441 LPC(20:5)_feature1and2 18842.23609 17443.89359 47895.67859 23477.97376 42971.55672 44880.16151 19471.8058 16456.89038 24709.58197 22690.93198 46115.06768 32841.38032 69295.75107 58031.43181 37097.26348 93283.8852 64328.80283 67657.77189 59250.67577 67012.97557 49257.08506 63604.13528 18845.59671 28774.35065 32939.71715 35973.46665 47873.1868 35812.92852 45137.88597 63459.5921 20570.91321 15139.42802 24192.14234 24338.06432 22980.7192 14819.32539 17914.94638 23668.13261 24509.09444 16496.3079 20738.44906 20453.29717 23614.63507 28800.984 25371.56484 28789.53493 24595.17381 16359.69766 17123.93355 25878.98539 21572.08274 20021.51117 21846.97233 21281.75879 34525.44295 34066.77426 34800.22602 33638.27736 33459.49972 34450.44077 33880.91988 34869.91519 34217.15716 151.6469112 151.8663146 167.6943276 162.8935428 148.7924177 141.5843794 LPC(20:4)_feature2 3527305.019 3779821.531 3985327.265 3969508.877 4152794.649 3145710.779 4800703.002 3638252.595 3735753.729 3708225.46 4082001.681 3351692.287 3395093.299 4028750.908 3313520.775 3625354.718 4068119.079 4266907.16 4554725.516 3739897.615 4660816.716 4132130.566 4321858.681 3922807.339 4421810.434 4681029.872 4077673.264 3189230.039 3951162.539 3846588.1 4416714.172 4019377.554 4266318.434 4300527.594 4543619.235 4173504.444 4024812.346 5743951.275 5029658.193 4606007.895 3474356.265 3230348.092 3207567.002 4107593.993 3390169.768 4026712.817 3790565.532 3791619.568 3378241.051 4228849.989 3936359.077 4011240.345 4088777.093 4082364.296 3590444.392 3631113.205 3616166.435 3630659.326 3598787.28 3629923.302 3508965.538 3728480.565 3578527.937 122.8276439 125.265133 138.01315 127.4216536 138.8273295 137.8803052 LPC(20:3)_feature2 118387.53 146819.467 249783.9254 194691.6872 264740.2701 243850.8771 170415.8288 133853.4335 162112.0279 150332.5549 175167.9201 140874.1262 213367.1079 197993.6933 150386.2148 274980.4794 233065.515 221685.0842 188501.1464 220017.6991 175814.8441 200076.8745 126367.5604 170703.3554 192372.1828 159411.4592 194310.1516 153065.1183 152580.2133 211619.7118 134873.014 108443.2614 152748.5586 144038.0315 179269.9147 115686.3466 120239.9364 184551.8443 174439.6648 142973.6277 112594.9851 92266.1775 109706.09 127088.3071 107703.3042 137566.9941 144932.004 85437.37613 94953.95856 117645.5214 160612.6219 158902.0041 165153.6713 171198.2109 144704.2046 148910.0284 146839.5158 147889.4511 147012.2524 146761.4333 144051.4629 148446.7599 147189.9549 150.6815494 146.020129 129.6619373 152.605076 137.4475489 133.4329164 LPC(20:2)_feature2 33310.93541 33645.11105 47742.27349 43620.08745 53498.24907 49285.01312 43939.93785 41316.55117 42944.30138 40122.01673 37218.76417 26628.11544 28764.39374 36428.02676 29785.77941 41444.63265 44070.85112 36256.71273 31685.24417 40443.71807 36636.00411 52464.39732 31844.85153 38527.57387 44272.5659 35496.19927 33713.28159 24644.64935 32714.89116 37678.52725 36637.27942 32352.29905 33631.9865 37161.34622 39342.39413 31765.88097 35060.81306 41418.90951 41097.70776 42209.35848 22998.60673 20634.8943 20999.1698 27749.83437 23462.1207 28176.89232 29068.62023 18769.22271 18442.5763 23975.9497 67039.80221 66327.09405 67660.63653 70615.78189 33337.63163 33257.45673 33319.15284 34455.76949 33498.88805 32436.90477 31562.28588 33124.42723 35201.59766 100.517678 87.12438197 93.45180807 95.19580893 84.53100754 86.65256056 LPC(20:1)_feature2 49120.54549 66446.13064 75493.7774 63715.821 71021.89172 59865.45823 66558.75905 60007.25851 62887.86583 58276.16352 68953.24008 71507.409 76850.52199 96299.76245 76504.97657 92955.8036 99780.8978 81889.55822 73102.77822 75718.83396 68778.14652 73093.0038 65022.44005 55529.90857 76260.67695 80787.21877 77005.27847 60756.34198 81504.9943 75849.62821 68979.3802 57751.87099 76402.9283 62960.9661 68082.93413 53817.18045 74966.87145 65529.25098 82332.46136 64602.41112 72996.9123 62347.35673 75004.00924 66030.60272 62799.85553 73274.55144 63231.60738 65252.21292 58152.69412 61280.93188 103361.2673 100777.1553 100332.3604 96410.0162 69979.22384 72370.08154 74141.93614 70108.85327 69927.41822 70881.27198 69183.56121 71493.68814 73520.8862 114.3782079 97.62511653 101.1076023 100.1981457 99.56447093 87.9042481 LPC(18:2)_feature2 3256110.636 3896046.272 4621464.147 3984665.832 6075346.812 5145015.301 3784104.754 3048781.819 4144896.31 3445802.747 4163519.195 3821898.459 4003838.544 3708296.589 3198853.353 5973767.973 6192969.775 5576539.151 4137510.125 5668585.914 4494235.697 5144616.753 3166184.282 3983370.24 4196731.149 4409988.729 4662926.164 3950874.902 4252969.693 4903739.698 3654737.959 3645140.354 3954711.723 4048471.477 3974002.315 3291110.059 4189612.851 4121702.952 4605085.857 3550585.642 4082390.691 3499773.974 2676374.654 3751441.153 3063436.928 3397292.729 3995712.374 2895473.004 2918699.996 4071375.196 4323521.289 4053236.568 4701771.538 4320100.406 3868502.42 3686659.199 3613625.3 3572596.05 3711307.455 3674838.853 3788330.891 3810449.056 3640912.659 125.5070385 127.9427234 143.2100225 122.8405199 125.2467279 128.9439685 LPC(18:1/0:0)_and_LPC(0:0/18:1)_M+H2CO2_feature1and2 1651455.546 1779618.18 2445185.284 2105027.658 2510246.565 2356938.826 1876981.614 1682295.55 2024547.322 1629107.218 1954206.485 1801250.944 1925867.161 2173137.129 1689501.028 2566166.591 2313603.573 2139929.478 1810938.904 2218099.877 1739170.246 2029553.29 1519428.734 1736106.358 1826144.022 2104652.492 1879658.966 1546358.63 1900710.137 1994772.11 1648251.115 1673402.097 1750383.518 1657386.755 1910706.238 1570400.838 1812707.917 2106744.502 1855576.839 1924426.138 1449235.574 1467081.575 1510921.391 1575689.653 1554041.806 1739005.067 1676586.159 1489480.603 1303001.426 1623382.679 1876589.254 1829831.912 1796565.493 1817994.587 1782820.931 1867639.972 1732324.892 1788285.82 1816601.362 1790875.196 1761197.684 1817146.724 1812794.741 114.7878403 108.2462694 112.4180537 118.6696862 117.16834 98.26908717 LPC(18:0)_feature2 6206812.85 6814722.172 6969823.372 6791553.886 7235989.863 6836795.208 7366590.298 6650499.639 7468106.229 6884406.841 9609511.093 10108246.57 7321788.915 9069881.397 9408395.698 8263324.341 9590893.117 8981863.145 8580184.633 10447635.96 7359569.173 7282772.758 6496579.52 6972107.541 7267364.08 9890744.414 8218634.428 7511876.908 9249200.347 8299273.233 7124697.016 6887804.711 7134389.092 7382173.107 7127401.452 6915926.525 6181043.643 9192699.051 6668849.723 7522938.623 9415332.736 8653736.489 8066762.649 8673618.858 8745405.95 10112783.69 10010206.55 9174357.833 7852854.238 9337997.519 7938961.29 8216057.604 7547347.542 8170897.782 7906854.821 8287902.887 8115163.732 8470045.722 8133534.24 8234010.153 8288831.803 7893948.249 8165616.21 139.7864009 470.7965786 119.276462 2753.32791 258.2059235 404.0370505 LPC(17:0)_feature1and2 180715.6562 216060.4416 230391.7528 208577.8888 222743.1384 205403.653 226028.2768 243771.3597 253281.6186 185688.5356 246493.001 182170.1697 160990.5813 199012.9867 197023.9837 180243.1539 245216.3768 197965.4622 208475.7398 232738.8114 258695.9448 241916.2432 182348.0426 216966.9132 211365.2241 253958.5742 198812.6415 184798.4114 195125.2683 159655.3706 189461.0818 230315.0606 228370.2421 206437.1587 201265.9567 182448.8653 224264.2238 211305.9689 223138.2333 189269.2323 246234.9025 162256.791 202687.0598 236071.7984 178009.7977 251863.0562 183037.2731 173065.936 157971.3688 185926.9546 336371.2716 252460.7099 283098.2932 275757.7234 216493.2132 205896.8931 235210.0066 204960.8168 228395.6352 236350.1998 185071.8078 222480.9329 223739.0805 112.9249629 100.1827948 108.5717486 95.52068726 93.83935697 85.40106742 LPC(16:1)_feature2 156515.3448 153948.4053 389808.7106 251989.9325 351020.681 382988.5221 180587.6333 156011.6688 204123.1843 155180.3202 193726.4742 166624.7774 249327.3255 250689.7627 140456.8095 322103.7906 225951.502 233374.5734 199120.7765 216102.936 207878.0853 241596.2323 130030.5874 186739.8035 225216.7093 179750.1091 202580.0723 166136.0189 164271.5883 201567.5302 167376.6885 115307.2846 170503.5257 171653.948 180476.3994 119820.6412 141670.3956 186137.7639 176538.5117 152096.5293 127357.0704 135086.7838 157783.2982 141168.5716 130732.0386 165814.1423 145018.1743 122554.0772 110716.0156 137832.1212 150592.4928 150117.0987 173288.658 176257.5497 185519.8328 182471.0942 176251.7016 180696.8354 199949.4309 179945.5141 176832.9095 188446.2718 180742.6614 168.0266508 172.8805219 184.1325671 186.774932 183.6054028 161.9228809 LPC(16:0)_feature2 8107155.704 7974888.314 9383509.072 9049724.271 10222449.73 10153684.96 9321134.992 8491659.335 9008649.204 7996296.111 8296088.834 8260697.593 7301604.782 8169174.383 8042477.749 9271159.863 8604885.595 8171315.366 7900380.232 8789425.807 9278009.72 9767981.923 7768418.711 8925899.851 8975356.245 9130308.913 7205910.557 7009174.418 8369677.779 7685526.018 8428573.338 7916054.219 8097454.185 8383970.237 8483756.048 7889108.83 8089910.277 9464088.009 8324733.387 8800292.395 7119244.174 6916945.022 7043922.458 7123091.162 7212742.534 7691806.513 7469732.312 7269668.132 5919153.893 7298087.897 8870383.697 9184284.95 9815833.774 9438171.069 8167494.876 8405111.384 8515866.377 8120920.876 8099315.474 8167707.82 7911110.364 8241109.211 8687424.414 219.91248 459.9254475 334.3547376 4155.702517 297.5722082 437.1642017 LPC(16:0)_lp_a 710559.2564 815722.0337 996945.7113 773523.8009 977347.1692 862497.0946 896223.6407 714137.7619 814834.1338 707476.3934 737765.2414 763333.3505 723216.0342 667876.1812 666167.7956 734946.9562 878950.5359 775593.0124 728379.1503 655950.8689 823337.2995 1025520.812 754528.4963 733746.7144 978728.165 698606.5541 712131.9232 814383.4683 799483.5011 686396.1566 898294.3791 815774.5802 709183.7513 787395.2688 679118.8378 686725.1848 498606.7876 969202.8032 853793.0251 769193.6563 679595.8878 684743.5247 588963.3518 590550.134 682913.0323 716549.477 635217.0995 684147.9374 695818.9839 604723.396 816924.5049 857796.6069 827625.8195 885396.8834 694027.6176 840276.6321 521611.5178 776942.7779 783710.919 690365.2297 677296.2208 811840.4347 658867.516 122.3399692 118.5214601 106.8054978 3323.124254 101.6930511 100.4151334 LPC(14:0)_feature1and2 52043.94151 61186.70772 85223.37563 78831.52489 104043.2592 106478.2 54842.79598 57101.14415 66827.91576 53883.33505 61060.95179 46736.93659 60316.82053 72746.57193 51244.52 98316.39608 88089.22617 73960.6704 62724.93678 79238.52227 67547.98183 88469.80173 42829.03778 61937.41922 63685.58989 61702.61154 57454.31017 47950.51648 57803.9419 56454.42151 57718.92667 42942.27995 52686.75993 60115.20049 60730.00363 47427.00361 45784.53267 53462.84986 60172.93113 50221.50596 40407.82237 40355.32452 46632.54155 46488.68342 46376.31116 54971.34635 42327.58379 34104.44404 38490.16154 45065.17175 56506.55304 61189.92386 62930.20818 67408.75073 64427.62521 62512.93299 63142.10704 62890.85054 59851.76828 62243.05668 63021.2605 64281.27185 63512.72796 138.8583448 140.4034908 150.4603472 157.0271727 139.0938335 137.0233575 HexCer(d42:2)_M+H2CO2_feature3 13227.8728 9640.655556 24592.18304 20073.11919 18182.15215 12362.6809 29561.00262 12497.94785 19178.78339 15265.42638 83056.67164 119032.5715 97231.57258 124802.4813 50430.82622 78960.73013 139445.9782 76981.37202 99294.83073 101003.9574 19647.52682 16073.43716 15748.16413 14078.52703 27371.26094 111688.6882 85838.04629 55895.32596 69727.27473 56250.03678 18152.04503 12226.73552 34548.60156 15431.32344 19608.97324 15282.44998 14960.7694 34487.95455 18121.20424 13431.5795 67429.75437 64206.82636 69461.75998 60423.39688 116654.2066 126809.3751 112123.2323 77963.89157 69447.13752 72796.23264 13194.74094 11606.91584 11721.62301 10433.80802 51395.33107 49006.57749 76719.34733 46148.61175 46194.41485 42784.69189 66652.81317 65208.22587 44304.68625 164.0201151 152.9351125 159.2418898 165.4633342 133.9566261 140.6551167 HexCer(d42:0-OH)_M+H2CO2_feature2 15680.33029 17474.13802 24447.51726 19578.69573 19691.22222 19403.51478 21850.64872 15027.39027 20925.30615 24307.47972 32357.36588 43887.19523 41235.71841 47690.94765 42324.94841 46446.36299 50997.46661 43498.8234 40447.12135 49224.5766 18518.35711 18708.02716 20525.53755 16327.34547 20107.42266 50180.31678 41245.51907 32004.63032 44998.46977 50925.2348 16011.08374 17211.67791 23908.48885 21994.31674 21701.11786 20524.41869 19455.19919 24919.43269 21600.68865 21622.97381 40810.82746 37224.1703 38210.3894 39519.14437 38652.47219 44761.65271 44500.50429 37718.52615 32286.35358 43030.22327 15884.93774 18700.67601 15280.69707 15996.47266 31009.53693 33792.32586 29280.58286 29714.95954 30058.57065 32384.59779 30055.02529 29633.93462 33476.28 156.4934242 136.1706005 142.6628222 173.4469084 138.4728456 147.5193234 HexCer(d41:1)_M+H2CO2_feature1 14801.62119 15281.67805 30580.88538 20455.70974 19824.42176 16005.72359 20504.18584 13612.03067 20360.82659 19961.8782 90584.46143 119703.9144 92445.11221 168345.9137 96076.69954 106521.6782 212950.376 90093.84925 93930.98775 105098.6673 22088.67823 17551.11849 16757.12638 16334.72282 22042.45069 147431.9755 115089.0062 68170.2027 100691.2074 114307.8236 14088.30683 13395.49838 25619.81764 19483.85113 21244.65024 16882.99144 13278.36204 26998.45507 17973.53147 16782.45434 94538.96197 79687.91075 104053.0443 94355.18651 104095.152 133068.5499 109098.5438 100067.4188 88222.43793 111423.2065 10028.78745 11289.74105 10907.69588 9110.796663 57236.97176 63825.4151 61324.69881 59146.03179 63763.87361 60125.91616 60431.25476 59749.42264 60725.57868 153.0546815 133.1151591 137.7411615 148.321783 131.7849048 133.791437 HexCer(d40:1)_M+H2CO2_feature2 22033.25198 18834.18116 27449.65949 30465.21485 19390.64069 19186.66083 28228.1556 18534.39981 25724.19108 18408.85075 126325.6759 157120.6168 122352.1492 210072.3416 112900.7569 118182.7477 154971.7092 130387.887 170366.5154 138596.3748 26941.02512 16855.69574 22320.77305 21562.57325 29816.548 185673.1575 147290.6043 75920.87355 129229.2055 141948.2776 14785.25462 18178.97047 25757.94598 25672.51891 27456.67654 22555.50015 18281.51591 36500.61063 25455.5755 21192.01782 114905.0002 105635.556 124624.7745 104730.3469 131254.5269 206489.6833 134167.4688 131099.9948 115481.1614 136144.3145 14491.30184 15484.85942 13455.21652 13698.77347 81265.13689 84908.972 85348.345 56742.82598 57842.12749 78854.53131 80493.84957 79345.98666 83377.18257 133.2027497 122.0536395 130.0112106 128.1010715 121.2522218 134.89851 FA(22:6)_feature1 226299.0618 206118.8158 231323.1942 322545.4893 235340.3987 184727.9261 198864.9072 287817.5999 269407.8053 296211.1563 220477.5061 362726.3136 453959.65 411500.3838 225317.6011 422732.2383 196557.9242 305834.3518 432415.8059 290056.1618 492982.2801 302651.6365 634081.4953 463576.7431 264166.9711 211232.748 335561.7908 203443.9248 357304.0784 515095.4507 368615.8573 248311.7589 370973.0212 443756.2554 458566.03 404348.7326 351347.3536 410813.0835 451812.0972 197799.4512 216583.5462 319960.1085 222190.5262 235877.6603 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25040.09339 24928.80172 25218.18518 23614.9499 24944.97187 24714.98153 91.09108205 81.04350713 88.02581021 87.56256973 82.49291395 80.17416681 FA(20:4)_feature1 510435.6462 373107.873 349620.933 596385.5206 434036.9276 320692.0796 432312.6032 548212.4033 449030.4211 599140.7512 458921.4381 631437.3061 592186.5607 760904.6038 403582.0344 517356.8484 306394.8723 487254.446 730133.9344 432683.2614 627451.6289 339857.156 907073.6049 607348.8671 388417.9484 328783.6118 537136.1747 264374.493 495494.0141 691433.0607 608553.0148 534602.1429 594941.8814 726840.3483 831562.2565 834096.3769 594037.7664 786853.3821 749478.4714 435391.9892 398537.0511 551740.2854 530090.3878 507189.3316 386906.9809 451930.101 491039.4597 415529.2668 326265.4172 354308.9581 741077.2745 768368.5037 352296.9111 411114.7657 511056.4896 483131.4423 506968.3475 508867.0916 576190.4469 509484.7698 498513.7985 516107.0371 485969.5146 92.3133517 98.44612564 81.70100615 158.9012006 163.7639971 97.14876976 FA(18:2-2OH)_feature1 24352.01501 17540.97511 22027.24961 17254.48534 31001.81639 45205.04937 23322.56383 18749.48841 35150.49414 28042.2984 84436.7165 31889.36584 46132.38256 52899.99002 27921.37861 42221.783 39419.37205 41604.60049 47130.2274 41718.53298 37922.08852 33089.91971 27127.42969 34113.64345 34287.07255 67980.30493 35039.14522 23007.84932 39362.24882 27802.03347 28903.45154 19225.49275 32700.24358 38270.57234 24367.088 16584.06491 31922.39835 25653.87537 35610.41956 19553.70365 29669.25128 38625.10354 69675.62108 73490.57133 49741.03636 37987.79266 45185.23881 61947.28368 28789.10452 53514.6206 49935.23792 51969.60125 63599.69796 65422.18287 38819.27076 38086.87646 39224.61569 38291.46829 38320.94709 39043.82493 38944.36215 38969.72886 37979.13908 758.9448716 732.5988493 738.2508465 1029.042099 984.926555 138.0317077 FA(18:1-2OH)_feature1 31810.39233 34613.70944 35108.309 35169.60409 33438.0768 33168.88787 67908.10807 29309.11933 32699.71463 35075.90662 68411.10342 25094.60646 71907.90204 94911.05275 49970.66258 40238.91289 27385.73353 26214.91512 55373.43294 33573.02251 35760.65755 29363.72921 33803.80984 36640.84142 39534.37129 31177.40805 33036.88694 17647.28742 25400.76731 27367.68099 38579.23453 33889.04044 32083.98142 35927.81678 29071.90226 35244.99517 27531.3235 42822.46138 39070.09441 27447.6983 25150.94707 33038.80977 91355.35575 55940.43286 52077.47825 54468.96029 38250.5651 55007.77396 40002.40088 60694.00259 28344.09808 29720.61448 37180.50992 35186.06171 39721.85937 39572.6958 40653.96901 40194.4283 40859.81449 39995.22936 40371.40335 39358.18885 40008.35525 643.1464677 604.9480946 724.3174428 864.9614083 817.9494198 672.9276241 FA(14:1-OH)_feature2 32149.05631 35629.61831 28337.67791 31785.93061 33499.92169 21432.72496 26661.33718 27531.43967 25562.43847 30628.54207 55019.00898 68149.80819 64862.78226 68149.81336 43643.68679 52566.15855 33719.07661 50181.47217 52266.47152 48607.07823 33175.6019 24247.1708 34523.75912 33433.64296 18062.90233 33746.93449 53647.37456 31197.14437 56151.34818 59746.16713 30603.49061 20360.32497 22654.40965 32758.07021 33440.34126 40986.16204 27935.74536 30755.49154 40704.45984 17508.99045 39748.12777 47998.44746 42443.92268 41623.29378 29703.35466 42006.79586 52059.92293 43151.60599 32679.44512 33263.54321 33619.11274 30889.59046 12096.55176 12687.4469 38668.66295 40318.26575 36692.50708 39003.00525 37372.50526 36273.91062 39160.15182 43382.42959 35689.25859 1265.545082 1267.775996 1262.050304 1365.142375 1221.668392 1361.365897 Cholesterol sulfate_feature1 1071769.475 811748.7772 886692.4813 992599.9576 765573.8278 512929.2086 873654.1511 750061.4225 818003.2991 875115.7487 1536999.018 2964836.276 2673497.49 3461597.203 1220631.193 2084512.426 1318210.297 2115263.837 2734819.478 1787371.75 932796.237 710360.9005 1177885.292 916740.3806 856455.5635 1748997.806 1758740.182 1099164.11 1757225.676 2810911.4 820190.3717 726852.9105 977707.7025 848447.259 1359653.019 1325206.331 777788.2494 1156433.64 1140783.192 677940.9815 1825310.326 1929056.336 1747469.87 1729137.464 1170719.534 1802241.323 1975594.713 1801842.273 1119406.434 1693408.148 1173032.639 1236060.006 585132.8022 640771.7316 1417268.535 1409098.642 1495559.433 1507098.556 1403185.197 1420329.004 1524241.318 1407036.523 1422850.745 151.34012 152.2441568 145.0061675 311.1520585 133.8670188 121.7017625 Cer(d43:1)_M+H2CO2_feature1 1485.710751 1421.657415 35431.29904 29127.26725 26681.53158 31092.9912 27171.0148 22790.78444 23799.79724 16847.38137 21850.29666 52093.69744 43115.37659 60347.90721 37910.59836 23441.26186 28395.91566 31869.35129 45713.07748 51304.70871 25411.19352 21474.54871 625.6009941 26158.96631 25292.84317 53574.03008 42650.83169 26342.47686 25243.13876 46145.46624 22155.24717 2012.199547 25287.54616 28650.98831 285.567208 1284.659992 166.2414271 877.4328454 24573.93869 471.2011726 20070.88198 21327.20372 26015.8605 21964.6308 40333.05502 24469.29804 35352.06294 46467.52669 32650.67913 48301.6787 785.2050542 1362.764799 14555.04038 1642.218574 31777.79316 31408.83494 22789.82321 32725.74864 33418.38594 25052.73406 23613.47621 26223.79142 39359.04232 153.1130939 158.8405073 163.5285322 229.428382 204.0788737 191.5286447 Cer(d42:2)_feature1 459478.1092 351582.6657 526594.6237 353036.5781 300954.5958 266042.8005 413402.6099 294184.644 351124.7525 284728.5678 560700.9909 746850.859 531004.8337 1079670.136 479310.6168 444583.0937 527004.5391 530153.3391 655603.1049 622312.913 283917.5527 259225.416 349707.9717 336259.4331 357117.3278 846275.6151 640940.1958 323853.91 485061.2083 591188.6002 271958.1703 287010.413 446151.0245 269248.5931 433755.9333 479918.8945 334188.172 500310.8523 310140.8772 358660.798 435923.512 458594.4491 633461.8838 478499.1556 560072.5686 713284.3946 767283.9479 765252.7356 540155.9675 627380.7029 224505.3975 246946.7561 165796.4623 193888.8634 448345.2941 446248.6968 446271.5244 430526.4043 447762.1046 444331.3664 451125.4897 431636.5729 453899.0866 297.9752716 283.2899611 289.8011151 320.333125 282.5411251 301.1763628 Cer(d42:1)_feature1 886679.6855 947346.9118 1194982.907 988468.7331 885388.6856 845933.9968 942589.5062 808631.7057 849976.1374 714962.2485 1169755.25 1531401.364 1406042.376 1773817.089 1248092.998 1207589.455 1399868.88 1239251.546 1397366.37 1475912.155 803236.1985 814033.3056 767469.8219 862576.3366 936218.5197 1700128.969 1347964.19 879808.0808 1213146.938 1317425.826 754946.9023 824949.0165 995522.1464 807590.6319 1049450.371 983905.8392 771975.742 1042425.518 845545.4016 847915.7788 1023684.314 1120764.529 1291827.886 1080354.787 1310263.048 1322055.746 1410427.564 1350951.969 1227933.308 1339665.071 644706.7333 636345.8344 532270.4288 574815.927 1110635.005 1093514.028 1120975.906 1110349.96 1082933.503 1074095.594 1107451.81 1142330.257 1091021.804 483.7646767 481.7915825 495.342219 584.2963845 557.3385273 567.0511368 Cer(d42:0-OH)_M+H2CO2_feature1 55529.46456 54795.67646 73961.82412 55783.53113 59246.86829 60553.42602 59428.54536 45148.80461 55957.11509 52622.27276 64941.19632 93572.9149 74127.61039 114404.8039 63742.60623 94229.98501 107214.3196 107392.4255 83515.58809 99475.49005 59789.24136 60289.27703 60222.66728 65201.78726 68315.5452 111324.4444 84832.08709 55211.02014 76160.77291 98265.0224 53180.8516 51646.74924 78355.74058 57499.78796 77799.73202 60311.62824 57172.15702 78238.69312 66277.65628 54086.42078 66286.84012 70723.87896 59961.6607 66294.26491 67581.33159 63796.73862 95577.24247 67414.349 57064.97992 80385.05095 53556.88596 52244.01267 51731.53972 61301.09502 71086.64109 68933.41184 70810.62828 70705.68657 67687.6645 71256.33073 71394.84021 67679.97634 71559.49861 184.476201 149.4297127 171.0190796 179.8865422 164.5419842 161.1004599 Cer(d41:1)_M+H2CO2_feature1 131476.5695 138083.0863 191554.5256 132870.6193 136678.2406 119497.9992 130010.4001 117717.4823 130082.225 110435.087 211596.256 319205.715 255265.0685 330227.4401 206760.0086 201362.4725 260063.0781 214815.668 243798.9644 290301.4584 122586.7339 114022.918 105926.5363 128855.2027 132882.4884 324598.8475 277055.1657 145333.4707 210057.3464 239809.3278 96944.94882 120957.3333 147722.7952 111550.5662 135653.1671 137753.8453 105230.1679 160714.1947 119782.1643 122467.6555 175000.4739 182625.2466 235055.2052 203641.1553 207571.3188 235439.1301 261832.2961 274196.1947 209640.3354 242463.0272 86869.54421 91101.35688 73460.7027 75902.36848 186346.5019 182817.8447 171448.1023 180343.7942 174095.8902 184418.8493 187190.4085 179499.3411 178743.5215 176.9530977 152.927301 163.765797 162.5665447 148.5756867 145.3471997 Cer(d40:1)_M+H2CO2_feature1 167104.0337 136176.5735 187319.4221 157354.3355 131968.5722 116077.0391 150848.457 119601.7655 136522.34 119335.4296 247663.7471 368144.1804 252789.5004 417374.4127 228497.1621 215242.5204 268761.1506 272199.9312 321797.7415 318448.4015 123910.1926 118787.426 128545.9508 140661.4772 150952.7309 382610.8068 301866.2761 165781.1515 250202.5106 289358.2849 106843.2802 124224.8299 165654.204 121259.1051 178821.6222 172082.9445 123527.1558 190267.4138 143593.7335 142464.1922 189439.2488 231232.3605 254366.4008 206420.0996 249592.9033 310663.0932 313211.4383 290645.294 230484.7306 285645.4455 106400.5553 112467.8145 81100.90667 87193.3633 204833.193 207827.5709 200586.6645 197809.5069 195388.3135 208687.1317 203564.3387 206210.0217 201836.0528 153.2469462 133.2874687 142.8364386 158.3385731 140.092767 140.076171 Cer(d36:1)_M+H2CO2_feature1 19545.78231 13903.01363 13769.97307 17610.67299 11367.18539 8903.319182 16206.85217 11563.24985 13309.14635 13944.80665 45922.54797 95837.2885 38825.46823 69017.85182 33599.64323 24565.36944 38537.6939 40163.78009 49458.05484 42332.45939 10193.22753 10119.0894 14030.9974 14551.06738 12491.36053 77393.25357 53548.98346 24465.76004 40843.5869 44565.8958 9448.164662 12811.59062 15729.98806 10439.53084 18718.0703 20968.06562 10083.27897 24412.66273 13598.13652 15145.40409 36890.85468 48098.74416 49755.81431 34030.17392 41073.68663 79094.23832 55129.48023 65987.70759 44064.55613 55679.17376 9991.35231 10720.19234 7002.787606 7937.984836 28296.13141 30308.24466 30756.65839 30350.57587 31527.03605 29747.09278 28672.58385 31058.03471 29072.0006 193.5375132 162.747046 187.033744 183.7621776 159.3409463 160.3472105 Cer(d34:1)_M+H2CO2_feature1 165484.365 144929.5175 173103.6564 148695.4423 131391.2606 117436.6954 147398.9746 132374.8332 136295.5266 130136.539 71620.26402 98294.35938 49886.71596 90970.07436 57127.80728 55680.47357 71772.44338 81359.13104 80463.51236 76400.65883 133059.3922 127856.0068 159215.2731 152188.1401 144244.2591 90744.95929 79856.30014 47616.74512 70326.46568 70917.28434 122406.6503 147430.847 177444.6954 116350.0672 181123.54 187158.0895 123427.7879 174571.7811 150141.8971 145715.7797 63038.22985 67526.17084 73310.09979 61326.82754 65830.38347 88141.98679 83003.84438 78332.49828 67574.84388 82322.06031 126071.4765 136223.2477 84114.54419 94804.23131 107463.8909 107172.9625 111196.6809 108288.1703 110983.3017 114635.6434 106325.6904 103407.5153 111175.5434 156.8559025 157.667532 156.9757173 158.7733356 166.5456462 151.3200561 MS_METABOLITE_DATA_END #METABOLITES METABOLITES_START metabolite_name formula mz neutral_mass refmet_name rt GTInternalStandard_SM(d36:2(d9))>SM(d18:1/18:1(9z,d9))_[iSTD]_M+H2CO2 C42 H74 D9 N2 O8 P 782.6373466 783.6457 GTInternalStandard_SM(d36:2(d9))>SM(d18:1/18:1(9z,d9))_[iSTD]_M+H2CO2 4.87 GTInternalStandard_PG(33:1(d7))>PG(15:0/18:1(9z,d7))_[iSTD] C39 H68 D7 O10 P 740.5459466 741.5543 GTInternalStandard_PG(33:1(d7))>PG(15:0/18:1(9z,d7))_[iSTD] 4.87 GTInternalStandard_PE(33:1(d7))>PE(15:0/18:1(9z,d7))_[iSTD] C38 H67 D7 N O8 P 709.5511966 710.5596 GTInternalStandard_PE(33:1(d7))>PE(15:0/18:1(9z,d7))_[iSTD] 5.48 GTInternalStandard_PE(18:1(d7))>PE(18:1(9z,d7)/0:0)_and_PE(0:0/18:1(9z,d7))_[iSTD] C23 H39 D7 N O7 P 485.3361866 486.3446 GTInternalStandard_PE(18:1(d7))>PE(18:1(9z,d7)/0:0)_and_PE(0:0/18:1(9z,d7))_[iSTD] 2.64 GTInternalStandard_PC(33:1(d7))>PC(15:0/18:1(9z,d7))_[iSTD]_M+H2CO2 C42 H75 D7 N O10 P 797.6040966 798.6125 GTInternalStandard_PC(33:1(d7))>PC(15:0/18:1(9z,d7))_[iSTD]_M+H2CO2 5.25 GTInternalStandard_PC(18:1(d7))>PC(18:1(9z,d7)/0:0)_ and_PC(0:0/18:1(9z,d7))_[iSTD] M+ H2CO2 C27 H47 D7 N O9 P 573.3883766 574.3968 GTInternalStandard_PC(18:1(d7))>PC(18:1(9z,d7)/0:0)_ and_PC(0:0/18:1(9z,d7))_[iSTD] M+ H2CO2 2.6 GTInternalStandard_PS(33:1(d7))>PS(15:0/18:1(9z,d7))_[iSTD] C39 H67 D7 N O10 P 753.5400766 754.5485 GTInternalStandard_PS(33:1(d7))>PS(15:0/18:1(9z,d7))_[iSTD] 4.78 GTInternalStandard_PI(33:1(d7))>PI(15:0/18:1(9z,d7))_[iSTD] C42 H75 D7 N O13 P 828.5651666 829.5735 GTInternalStandard_PI(33:1(d7))>PI(15:0/18:1(9z,d7))_[iSTD] 4.69 sphingosine-1P (C18)_feature1 C18 H38 N O5 P 378.2399266 379.2483 Sphingosine-1-phosphate 2.19 SM(d44:2)_M+H2CO2_feature1 C50 H99 N2 O8 P 885.7059866 886.7144 SM(d44:2)_ln_a 7.48 SM(d43:2)_M+H2CO2_feature1 C49 H97 N2 O8 P 871.6901766 872.6986 SM(d43:2)_ln_b 7.36 SM(d42:3)_M+H2CO2_feature1 C48 H93 N2 O8 P 855.6597066 856.6681 SM(d42:3)_ln_a 6.72 SM(d42:2)_M+H2CO2_feature1 C48 H95 N2 O8 P 857.6761366 858.6845 SM(d42:2)_ln_a 7.29 SM(d42:1)_M+H2CO2_feature1 C48 H97 N2 O8 P 859.6917266 860.7001 SM(d42:1)_ln_a 7.52 SM(d41:2)_M+H2CO2_feature1 C47 H93 N2 O8 P 843.6598166 844.6682 SM(d41:2)_ln_a 7.12 SM(d40:2)_M+H2CO2_feature1 C46 H91 N2 O8 P 829.6440966 830.6525 SM(d40:2)_ln_a 6.59 SM(d40:2)_M+H2CO2_feature2 C46 H91 N2 O8 P 829.6441166 830.6525 SM(d40:2)_ln_b 6.83 SM(d40:1)_M+H2CO2_feature1 C46 H93 N2 O8 P 831.6600866 832.6685 SM(d40:1)_ln_a 7.23 SM(d40:0-OH)_M+H2CO2_feature1 C46 H95 N2 O9 P 849.6614266 850.6698 SM(d40:0-OH) 7.52 SM(d38:1)_M+H2CO2_feature2 C44 H89 N2 O8 P 803.6279266 804.6363 SM(d38:1)_ln_b 6.65 SM(d36:2)_M+H2CO2_feature1 C42 H83 N2 O8 P 773.5798066 774.5882 SM(d36:2) 4.93 SM(d36:1)_M+H2CO2_feature1 C42 H85 N2 O8 P 775.5966466 776.605 SM(d36:1) 5.66 SM(d34:2)_M+H2CO2_feature1 C40 H79 N2 O8 P 745.5500166 746.5584 SM(d34:2) 4.2 SM(d34:1)_M+H2CO2_feature1 C40 H81 N2 O8 P 747.5657766 748.5742 SM(d34:1) 4.79 SM(d34:0)_M+H2CO2_feature1 C40 H83 N2 O8 P 749.5800266 750.5884 SM(d34:0) 5.1 PS(O-40:7)>PS(O-20:3/20:4)_feature2 C46 H78 N O9 P 818.5314366 819.5398 PS(O-20:3/20:4)_ln_b 6.53 PS(38:4)>PS(18:0_20:4)_feature2 C44 H78 N O10 P 810.5281066 811.5365 PS(18:0_20:4)_ln_b 5.32 PI(40:6)>PI(18:0_22:6)_feature2 C49 H83 O13 P 909.5484066 910.5568 PI(18:0_22:6)_ln_b 5.02 PI(40:5)>PI(18:0_22:5)_feature1 C49 H85 O13 P 911.5639266 912.5723 PI(18:0_22:5)_ln_a 5.26 PI(38:6)>PI(16:0_22:6)_feature1 C47 H79 O13 P 881.5177766 882.5262 PI(16:0_22:6) 4.29 PI(38:5)>PI(18:1_20:4)_feature1 C47 H81 O13 P 883.5333966 884.5418 PI(18:1_20:4)_ln_a 4.49 PI(38:4)>PI(18:0_20:4)_feature3 C47 H83 O13 P 885.5505266 886.5589 PI(18:0_20:4)_ln_c 5.21 PI(38:3)>PI(18:0_20:3)_feature2 C47 H85 O13 P 887.5644966 888.5729 PI(18:0_20:3)_ln_b 5.55 PI(36:4)>PI(16:0_20:4)_feature1 C45 H79 O13 P 857.5184166 858.5268 PI(16:0_20:4) 4.45 PI(36:3)>PI(18:1_18:2)_feature1 C45 H81 O13 P 859.5335466 860.5419 PI(18:1_18:2)_ln_a 4.59 PI(36:2)>PI(18:0_18:2)_feature2 C45 H83 O13 P 861.5496566 862.558 PI(18:0_18:2)_ln_b 5.33 PI(34:2)>PI(16:0_18:2)_feature1 C43 H79 O13 P 833.5183266 834.5267 PI(16:0_18:2) 4.54 PE(O-40:4)>PE(O-20:0/20:4)_feature2 C45 H82 N O7 P 778.5751066 779.5835 PE(O-20:0/20:4)_ln_b 7.18 PE(O-40:3)>PE(O-18:0/22:3)_feature1 C45 H84 N O7 P 780.5904566 781.5988 PE(O-18:0/22:3) 7.24 PE(O-42:5)>PE(O-20:1/22:4)_feature1 C47 H86 N O7 P 806.6061866 807.6146 PE(O-20:1/22:4)_ln_a 7.37 PE(O-40:7)>PE(O-18:1/22:6)_and_PE(O-22:7/18:0)_feature6 C45 H78 N O7 P 774.5437866 775.5522 PE(O-40:7)_ln_f 6.27 PE(O-40:5)>PE(O-18:1/22:4)_feature3 C45 H82 N O7 P 778.5752666 779.5836 PE(O-18:1/22:4)_ln_c 7.04 PE(O-40:4)>PE(O-18:0/22:4)_feature1 C45 H84 N O7 P 780.5905566 781.5989 PE(O-18:0/22:4)_ln_a 7.12 PE(O-38:7)>PE(O-16:1/22:6)_and_PE(O-20:7/18:0)_feature2 C43 H74 N O7 P 746.5118366 747.5202 PE(O-38:7)_ln_b 5.33 PE(O-38:6)>PE(O-18:2/20:4)_and_PE(O-16:1/22:5)_feature2 C43 H76 N O7 P 748.5276166 749.536 PE(O-38:6)_ln_b 5.62 PE(O-38:5)>PE(O-18:1/20:4)_feature6 C43 H78 N O7 P 750.5441166 751.5525 PE(O-18:1/20:4)_ln_f 6.53 PE(O-38:5)>PE(O-16:1/22:4)_feature5 C43 H78 N O7 P 750.5441166 751.5525 PE(O-16:1/22:4)_ln_e 6.22 PE(O-38:4)>PE(O-18:0/20:4)_and_PE(O-18:2/20:2)_feature4 C43 H80 N O7 P 752.5590466 753.5674 PE(O-38:4)_ln_d 6.7 PE(O-36:5)>PE(O-16:1/20:4)_feature3 C41 H74 N O7 P 722.5119966 723.5204 PE(O-16:1/20:4)_ln_c 5.57 PE(40:6)>PE(18:0_22:6)_feature2 C45 H78 N O8 P 790.5376866 791.5461 PE(18:0_22:6)_ln_b 5.83 PE(38:6)>PE(16:0_22:6)_feature3 C43 H74 N O8 P 762.5062566 763.5146 PE(16:0_22:6)_ln_c 4.94 PE(38:5)>PE(16:0_22:5)_and_PE(38:5)>PE(18:1_20:4)_feature3 C43 H76 N O8 P 764.5222066 765.5306 PE(38:5)_ln_c 5.19 PE(38:4)>PE(18:0_20:4)_feature5 C43 H78 N O8 P 766.5389066 767.5473 PE(18:0_20:4)_ln_e 6.07 PE(36:4)>(16:0_20:4)_feature3 C41 H74 N O8 P 738.5069366 739.5153 PE(16:0_20:4)_ln_c 5.15 PE(36:2)>PE(18:0_18:2)_feature2 C41 H78 N O8 P 742.5386866 743.5471 PE(18:0_18:2)_ln_b 6.22 PE(34:2)>PE(16:0_18:2)_feature2 C39 H74 N O8 P 714.5064566 715.5148 PE(16:0_18:2)_ln_b 5.31 PC(O-38:5)>PC(O-18:1/20:4)_M+H2CO2_feature1 C47 H86 N O9 P 838.5963366 839.6047 PC(O-38:6)_ln_a 5.5 PC(O-40:4)>PC(O-20:0/20:4)_M+H2CO2_feature2 C49 H92 N O9 P 868.6431066 869.6515 PC(P-18:1/20:4)_ln_b 7.15 PC(O-38:4)>PC(O-18:0/20:4)_M+H2CO2_feature6 C47 H88 N O9 P 840.6121266 841.6205 PC(O-18:0/20:4)_ln_f 6.44 PC(O-36:5)>PC(O-16:1/20:4)_M+H2CO2_feature5 C45 H82 N O9 P 810.5641366 811.5725 PC(O-36:5)_ln_e 5.32 PC(O-36:4)>PC(O-16:0/20:4) M+ H2CO2_feature4 C45 H84 N O9 P 812.5809266 813.5893 PC(O-16:0/20:4)_ln_d 5.47 PC(O-34:1)_feature2 C43 H86 N O9 P 790.5963366 791.6047 PC(O-34:1)_ln_b 6.3 PC(42:10)>PC(20:4_22:6)_M+H2CO2_feature1 C51 H82 N O10 P 898.5601566 899.5685 PC(20:4_22:6) 4.12 PC(40:8)>PC(20:4_20:4)_M+H2CO2_feature1 C49 H82 N O10 P 874.5602966 875.5687 PC(20:4_20:4) 4.28 PC(40:7)>PC(18:1_22:6)_M+H2CO2_feature3 C49 H84 N O10 P 876.5747766 877.5832 PC(18:1_22:6)_ln_c 4.77 PC(40:6)>PC(18:0_22:6)_M+H2CO2_feature3 C49 H86 N O10 P 878.5925466 879.6009 PC(18:0_22:6)_ln_c 5.58 PC(40:5)>PC(18:0_22:5)_M+H2CO2_feature3 C49 H88 N O10 P 880.6060066 881.6144 PC(18:0_22:5)_ln_c 5.86 PC(40:5)>PC(18:0_22:5)_M+H2CO2_feature4 C49 H88 N O10 P 880.6060066 881.6144 PC(18:0_22:5)_ln_d 6.18 PC(40:4)>PC(20:0_20:4)_M+H2CO2_feature3 C49 H90 N O10 P 882.6229466 883.6313 PC(40:4)_ln_c 6.78 PC(40:4)>PC(18:0_22:4)_M+H2CO2_feature2 C49 H90 N O10 P 882.6229666 883.6313 PC(18:0_22:4)_ln_b 6.46 PC(39:4)>PC(19:0_20:4)_M+H2CO2_feature3 C48 H88 N O10 P 868.6069066 869.6153 PC(19:0_20:4)_ln_c 6.1 PC(39:4)>PC(19:0_20:4)_M+H2CO2_feature5 C48 H88 N O10 P 868.6069066 869.6153 PC(19:0_20:4)_ln_e 6.31 PC(38:6)>PC(18:2_20:4)_M+H2CO2_feature1 C47 H82 N O10 P 850.5607866 851.5692 PC(18:2_20:4)_ln_a 4.42 PC(38:6)>PC(16:0_22:6)_and_PC(18:0_20:6)_M+H2CO2_feature2 C47 H82 N O10 P 850.5607766 851.5692 PC(38:6)_ln_b 4.73 PC(38:5)>PC(16:0_22:5)_and_PC(18:1_20:4)_M+H2CO2_feature3 C47 H84 N O10 P 852.5752766 853.5837 PC(38:5)_ln_c 4.97 PC(38:5)>PC(16:0_22:5)_M+H2CO2_feature2 C47 H84 N O10 P 852.5750766 853.5835 PC(16:0_22:5)_ln_b 4.68 PC(38:4)>PC(18:0_20:4)_M+H2CO2_feature4 C47 H86 N O10 P 854.5923366 855.6007 PC(18:0_20:4)_ln_d 5.81 PC(38:3)>PC(18:0_20:3)_M+H2CO2_feature3 C47 H88 N O10 P 856.6075666 857.6159 PC(18:0_20:3)_ln_c 6.21 PC(38:2)>PC(18:0_20:2)_M+H2CO2_feature3 C47 H90 N O10 P 858.6224566 859.6308 PC(18:0_20:2)_ln_c 6.78 PC(37:4)>PC(17:0_20:4)_M+H2CO2_feature2 C46 H84 N O10 P 840.5754466 841.5838 PC(17:0_20:4)_ln_b 5.2 PC(37:4)>PC(17:0_20:4)_M+H2CO2_feature3 C46 H84 N O10 P 840.5755066 841.5839 PC(17:0_20:4)_ln_c 5.36 PC(36:5)>PC(16:1_20:4)_M+H2CO2_feature2 C45 H80 N O10 P 824.5440366 825.5524 PC(16:1_20:4)_ln_b 4.29 PC(36:5)>PC(16:0_20:5)_M+H2CO2_feature3 C45 H80 N O10 P 824.5440066 825.5524 PC(16:0_20:5)_ln_c 4.47 PC(36:4)>PC(18:2/18:2)_M+H2CO2_feature2 C45 H82 N O10 P 826.5608566 827.5692 PC(18:2/18:2)_ln_b 4.53 PC(36:3)>PC(18:1_18:2)_M+H2CO2_feature2 C45 H84 N O10 P 828.5753866 829.5838 PC(18:1_18:2)_ln_b 5.11 PC(36:3)>PC(16:0_20:3)_M+H2CO2_feature5 C45 H84 N O10 P 828.5752566 829.5836 PC(16:0_20:3)_ln_e 5.51 PC(36:2)>PC(18:0_18:2)_M+H2CO2_feature3 C45 H86 N O10 P 830.5925566 831.6009 PC(18:0_18:2)_ln_c 5.96 PC(36:1)>PC(16:0_20:1)_and_PC(18:0_18:1)_M+H2CO2_feature1 C45 H88 N O10 P 832.6078866 833.6163 PC(36:1)_ln_a 6.67 PC(36:0)>PC(18:0/18:0)_M+H2CO2_feature2 C45 H90 N O10 P 834.6224566 835.6308 PC(18:0/18:0)_ln_b 7.2 PC(35:4)>PC(15:0_20:4)_M+H2CO2_feature2 C44 H80 N O10 P 812.5440666 813.5524 PC(15:0_20:4)_ln_b 4.55 PC(35:2)>PC(17:0_18:2)_M+H2CO2_feature2 C44 H84 N O10 P 816.5757966 817.5842 PC(17:0_18:2)_ln_b 5.5 PC(35:2)>PC(17:0_18:2)_M+H2CO2_feature1 C44 H84 N O10 P 816.5758666 817.5842 PC(17:0_18:2)_ln_a 5.34 PC(34:4)>PC(14:0_20:4)_M+H2CO2_feature3 C43 H78 N O10 P 798.5286066 799.537 PC(14:0_20:4)_ln_c 4.22 PC(34:3)>PC(16:1_18:2)_M+H2CO2_feature2 C43 H80 N O10 P 800.5441766 801.5526 PC(16:1_18:2)_ln_b 4.41 PC(34:3)>PC(16:0_18:3)_M+H2CO2_feature3 C43 H80 N O10 P 800.5443166 801.5527 PC(16:0_18:3)_ln_c 4.67 PC(34:2)>PC(16:0_18:2)_M+H2CO2_feature1 C43 H82 N O10 P 802.5607866 803.5692 PC(16:0_18:2)_ln_a 5.06 PC(34:1)>PC(16:0_18:1)_M+H2CO2_feature2 C43 H84 N O10 P 804.5765866 805.585 PC(16:0_18:1)_ln_b 5.72 PC(34:0)>PC(16:0/18:0)_M+H2CO2_feature4 C43 H86 N O10 P 806.5916766 807.6001 PC(16:0/18:0)_ln_c 6.61 PC(32:2)>PC(14:0_18:2)_M+H2CO2_feature1 C41 H78 N O10 P 774.5284966 775.5369 PC(14:0_18:2)_ln_a 4.32 PC(32:1)>PC(14:0_18:1)_and_PC(16:0_16:1)_M+H2CO2_feature1 C41 H80 N O10 P 776.5436766 777.5521 PC(32:1)_ln_a 4.88 PC(32:0)>PC(16:0_16:0)_M+H2CO2_feature2 C42 H78 N5 O6 P 778.5600266 779.5684 PC(32:0)_ln_b 5.65 LPE(O-15:0)_feature1 C20 H44 N O6 P 424.2835566 425.2919 LPE(O-15:0) 2.64 LPE(22:6)_feature2 C27 H44 N O7 P 524.2762666 525.2846 LPE(22:6)_ln_b 2.27 LPE(20:4)_feature2 C25 H44 N O7 P 500.2764566 501.2848 LPE(20:4)_ln_b 2.33 LPE(20:0)_feature2 C25 H52 N O7 P 508.3389466 509.3473 LPE(20:0)_ln_b 2.87 LPE(18:0)_feature2 C23 H48 N O7 P 480.3077266 481.3161 LPE(18:0)_ln_b 2.91 LPE(16:0)_feature1and2 C21 H44 N O7 P 452.2764766 453.2849 LPE(16:0)_ln_ab 2.59 LPC(22:6)_feature2 C31 H52 N O9 P 612.3296266 613.338 LPC(22:6)_ln_b 2.23 LPC(22:5)_feature2 C31 H54 N O9 P 614.3447566 615.3531 LPC(22:5)_ln_b 2.36 LPC(22:0)_feature2 C31 H64 N O9 P 624.4236266 625.432 LPC(22:0)_ln_b 3.69 LPC(20:5)_feature1and2 C29 H50 N O9 P 586.3138466 587.3222 LPC(20:5)_ln_ab 2.03 LPC(20:4)_feature2 C29 H52 N O9 P 588.3296766 589.3381 LPC(20:4)_ln_b 2.29 LPC(20:3)_feature2 C29 H54 N O9 P 590.3451566 591.3535 LPC(20:3)_ln_b 2.47 LPC(20:2)_feature2 C29 H56 N O9 P 592.3608066 593.3692 LPC(20:2)_ln_b 2.68 LPC(20:1)_feature2 C29 H58 N O9 P 594.3756766 595.3841 LPC(20:1)_ln_b 2.89 LPC(18:2)_feature2 C27 H52 N O9 P 564.3295466 565.3379 LPC(18:2)_ln_b 2.32 LPC(18:1/0:0)_and_LPC(0:0/18:1)_M+H2CO2_feature1and2 C27 H54 N O9 P 566.3451966 567.3536 LPC(18:1)_ln_b 2.61 LPC(18:0)_feature2 C27 H56 N O9 P 568.3609366 569.3693 LPC(18:0)_ln_b 2.87 LPC(17:0)_feature1and2 C26 H54 N O9 P 554.3452466 555.3536 LPC(17:0)_ln_ab 2.72 LPC(16:1)_feature2 C25 H50 N O9 P 538.3136566 539.322 LPC(16:1)_ln_b 2.19 LPC(16:0)_feature2 C49 H102 N2 O16 P2 540.3294466 541.3378 LPC(16:0)_ln_b 2.54 LPC(16:0)_lp_a C49 H102 N2 O16 P2 540.3294366 541.3378 LPC(16:0)_ln_a 2.46 LPC(14:0)_feature1and2 C23 H48 N O9 P 512.2978666 513.3062 LPC(14:0)_ln_ab 2.08 HexCer(d42:2)_M+H2CO2_feature3 C49 H93 N O10 854.6720766 855.6805 HexCer(d42:2)_ln_c 7.27 HexCer(d42:0-OH)_M+H2CO2_feature2 C49 H97 N O11 874.6983866 875.7068 HexCer(d42:0-OH)_ln_b 7.44 HexCer(d41:1)_M+H2CO2_feature1 C48 H93 N O10 842.6723666 843.6807 HexCer(d41:1) 7.44 HexCer(d40:1)_M+H2CO2_feature2 C47 H91 N O10 828.6567066 829.6651 HexCer(d40:1)_ln_b 7.3 FA(22:6)_feature1 C22 H32 O2 327.2313466 328.2397 Docosahexaenoic acid 2.84 FA(20:5)_feature1 C20 H30 O2 301.2158266 302.2242 Eicosapentaenoic acid 2.73 FA(20:4)_feature1 C20 H32 O2 303.2313266 304.2397 Eicosatetraenoic acid 2.91 FA(18:2-2OH)_feature1 C18 H32 O4 311.2213966 312.2298 Dihydroxyoctadecadienoic acid 2.13 FA(18:1-2OH)_feature1 C18 H34 O4 313.2369366 314.2453 Dihydroxyoctadecenoic acid 2.38 FA(14:1-OH)_feature2 C14 H26 O3 241.1792766 242.1877 Hydroxytetradecenoic acid_ln_b 2.1 Cholesterol sulfate_feature1 C27 H46 O4 S 465.3028466 466.3112 Cholesterol sulfate 3.26 Cer(d43:1)_M+H2CO2_feature1 C44 H87 N O5 708.6506466 709.659 Cer(d43:1)_ln_a 8.08 Cer(d42:2)_feature1 C42 H81 N O3 646.6136266 647.622 Cer(d42:2)_ln_a 7.54 Cer(d42:1)_feature1 C42 H83 N O3 648.6297166 649.6381 Cer(d42:1)_ln_a 7.9 Cer(d42:0-OH)_M+H2CO2_feature1 C43 H87 N O6 712.6454266 713.6538 Cer(d42:0(OH)) 7.73 Cer(d41:1)_M+H2CO2_feature1 C42 H83 N O5 680.6192866 681.6277 Cer(d41:1) 7.74 Cer(d40:1)_M+H2CO2_feature1 C41 H81 N O5 666.6034466 667.6118 Cer(d40:1)_ln_a 7.58 Cer(d36:1)_M+H2CO2_feature1 C37 H73 N O5 610.5401966 611.5486 Cer(d36:1) 6.74 Cer(d34:1)_M+H2CO2_feature1 C35 H69 N O5 582.5086266 583.517 Cer(d34:1) 5.77 new_SM(d42:2)_M+H2CO2 - 857.6760766 858.6845 - 7.19 new_SM(d42:1)_M+H2CO2 - 859.6916866 860.7001 - 7.31 new_PE(O-42:5)>PE(O-20:1/22:4) - 806.6062966 807.6147 - 7.27 new_PE(36:2)>PE(18:0_18:2) - 742.5377566 743.5461 - 5.06 new_Cer(d43:1)_M+H2CO2 - 708.6506466 709.659 - 8 METABOLITES_END #END