Metabolite_name RefMet_name 90245015808 90248015808 90252015808 90265015808 90266015808 90217015808 90229015808 90232015808 90237015808 90239015808 SampleBlank01 SampleBlank02 SampleBlank03 SampleBlank04 SampleBlank05 SampleBlank06 QC01 QC02 QC03 QC04 QC05 QC06 QC07 QC08 IPE_Reference_Heart IPE_Reference_Heart02 SED_Reference_Heart SED_Reference_Heart02 90559015808 90560015808 90564015808 90567015808 90571015808 90421015808 90422015808 90423015808 90426015808 90430015808 90576015808 90578015808 90581015808 90585015808 90587015808 90439015808 90441015808 90444015808 90449015808 90450015808 90406015808 90410015808 90412015808 90416015808 90420015808 90280015808 90281015808 90283015808 90289015808 90292015808 90251015808 90254015808 90258015808 90259015808 90267015808 90218015808 90222015808 90223015808 90225015808 90227015808 Factors - Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Female Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:Control | Timepoint:8 weeks of training or control time | Sex:Male Group:QC-Blank | Timepoint:0 hour | Sex:- Group:QC-Blank | Timepoint:0 hour | Sex:- Group:QC-Blank | Timepoint:0 hour | Sex:- Group:QC-Blank | Timepoint:0 hour | Sex:- Group:QC-Blank | Timepoint:0 hour | Sex:- Group:QC-Blank | Timepoint:0 hour | Sex:- Group:QC-Pooled | Timepoint:0 hour | Sex:- Group:QC-Pooled | Timepoint:0 hour | Sex:- Group:QC-Pooled | Timepoint:0 hour | Sex:- Group:QC-Pooled | Timepoint:0 hour | Sex:- Group:QC-Pooled | Timepoint:0 hour | Sex:- Group:QC-Pooled | Timepoint:0 hour | Sex:- Group:QC-Pooled | Timepoint:0 hour | Sex:- Group:QC-Pooled | Timepoint:0 hour | Sex:- Group:QC-Reference | Timepoint:0 hour | Sex:- Group:QC-Reference | Timepoint:0 hour | Sex:- Group:QC-Reference | Timepoint:0 hour | Sex:- Group:QC-Reference | Timepoint:0 hour | Sex:- Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Female Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:1 week of training or control time | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Female Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:2 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Female Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:4 weeks of training | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Female Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Group:Training | Timepoint:8 weeks of training or control time | Sex:Male Cer(d34:1)_M+H2CO2_feature1 Cer 34:1;O2 69208.7903 66347.4196 55911.3330 55269.2728 56290.3812 57808.0152 68167.2710 62627.9111 66290.7047 54221.0685 163.1930 148.8195 171.6489 161.6423 159.3954 154.7524 65812.3745 61720.5502 66135.7654 61238.3838 55592.1181 61882.9882 65408.2309 65368.8067 43610.9011 47891.8500 44954.0195 46743.1577 71581.9699 66242.6830 61747.8057 58445.8829 83675.2580 72107.1351 60821.1627 64119.3528 56241.7419 63632.5372 76373.7945 56112.4110 60163.1176 95225.0251 71601.5376 60414.1783 60892.6802 77632.1357 69329.1366 71532.2381 52642.5723 45959.1170 57113.2171 74361.7873 59239.5893 76274.9532 65770.2748 78222.7170 67108.4100 69538.6835 28109.8154 65971.7024 68159.4260 55058.8698 61836.7619 54149.7821 60026.2950 69265.0576 62843.9836 54530.3778 Cer(d36:1)_M+H2CO2_feature1 Cer 36:1;O2 90662.8000 81162.5026 59110.8861 73686.3715 71233.3077 66157.8285 86970.2722 79807.1596 82181.7492 79870.3414 192.7105 181.8007 181.6395 191.4767 187.5859 225.4975 91088.6375 86521.6942 84341.8159 85267.1324 85233.9278 84111.4579 82521.0275 79828.6202 55612.7840 51505.3848 65112.8374 62052.8749 87351.6350 77662.2599 73392.4163 65947.1399 126749.7155 104926.4549 82117.3746 77256.3833 84589.9434 90357.6033 93252.0716 65518.7141 74164.8922 148203.1397 81202.3542 72244.3261 86437.0315 108599.4836 87770.7994 104604.2634 63586.1439 57645.4349 116389.1095 111704.2544 79795.2984 100303.0558 85127.7696 114373.8972 81119.6732 91934.4225 83253.3106 99323.6485 94013.4995 70274.8559 75818.5189 64564.3629 82396.8413 93445.7163 91430.2024 107228.9175 Cer(d38:1)_M+H2CO2_feature1 Cer 38:1;O2 92790.6606 81758.9646 63770.0426 96372.4129 76988.6200 66094.9803 86382.1148 70394.8922 80449.3601 78914.5934 121.8634 115.9684 108.2987 123.0885 111.9460 124.3893 94171.2482 93187.4091 91460.0158 91084.9956 83396.9160 89379.6390 83392.2265 83926.1466 56999.0099 55929.9577 67345.5317 61854.5793 86304.3989 85398.9836 79728.0886 79423.7871 134642.7647 106871.1803 86128.6628 88736.5149 89739.7489 89122.8578 92282.4212 70717.9665 76644.0471 142811.9558 90241.2951 74891.2856 81631.1182 97190.5394 92581.7027 97921.7415 69114.2093 57349.6390 119682.8564 111007.6659 94603.8096 118397.8546 120138.7934 118098.2797 89251.0317 87867.0513 91888.8810 97743.6265 105395.3356 82993.2478 92171.8525 72829.4006 107080.9752 104254.6527 101846.4282 127516.3682 Cer(d40:1)_M+H2CO2_feature1 Cer 40:1;O2 133183.8248 121949.6225 91911.3634 134660.8735 113300.4186 91874.2868 120413.0546 98110.9736 106813.2518 104458.1444 135.1925 146.2309 138.6192 137.5402 124.9981 127.6365 140291.3879 127710.0323 135284.1108 125858.0252 127715.3736 128949.1318 132662.4489 132884.0819 72270.4533 75940.8798 89366.5811 81934.1876 134766.7420 127299.6395 114094.4843 123500.5981 211433.0439 142915.5349 118473.6558 116585.0646 110105.5996 117665.8147 133312.0079 124366.6934 116110.4941 203433.0165 128778.4181 109875.5783 115964.3446 140139.9822 134656.0099 133410.4161 114076.7017 90086.0229 182118.8097 161705.6112 136825.4887 177825.1985 159926.9077 141249.1722 119612.4254 121126.8723 121158.7903 140367.8924 152165.1032 117226.4633 138388.4844 100731.3347 140212.0034 133406.9581 123810.6460 148230.1924 Cer(d40:2)_M+H2CO2_feature2 Cer 40:2;O2 54954.4856 47260.4466 35772.4035 50455.9434 45768.2362 31159.2738 43666.5876 33212.3017 36518.9532 38800.6043 125.9220 138.2236 131.5288 131.3053 137.5167 148.0340 52003.7334 49601.7892 45843.2972 45359.7563 44418.3095 46378.5425 46821.5194 44811.4118 27737.2584 25126.4427 30494.9178 28566.6086 49095.5387 52660.2113 44000.5180 51819.9108 82061.7124 51936.0995 43172.4629 40068.2552 38979.8481 38834.1136 51743.0741 45673.2006 43450.4831 80775.9103 51092.8445 37893.0916 40729.5866 45252.4686 46295.9197 47531.5000 39771.0616 32909.2137 71797.4629 60381.5433 51757.9655 66785.8317 64667.7293 54638.6293 41094.2206 44262.1385 54847.1821 55727.8170 58205.1954 44800.9706 52740.7762 35954.1644 50656.0047 47097.1241 42655.1912 55332.3762 Cer(d41:1)_M+H2CO2_feature1 Cer 41:1;O2 127502.6274 131291.8207 95758.1576 134645.9334 119100.3554 90571.8323 109369.8080 101311.5296 95271.6549 106854.6479 129.0279 125.7287 125.8737 130.2905 124.5306 126.1011 134461.9835 122624.4537 126195.1831 120021.0805 112327.5399 117375.1343 106211.1938 110658.8411 67546.6954 65254.6813 78710.0639 71126.8793 138702.0491 125553.1194 119359.0160 140475.2703 190006.9301 135480.3829 112809.9279 107815.2024 101666.1966 114475.8681 134598.7820 129056.5474 130356.4125 221658.1306 130184.8074 104720.2253 122056.1771 138084.9779 129105.6647 134232.9184 132966.6924 104102.6194 194205.4077 170894.6810 136413.9005 140642.8518 127834.1773 140759.1104 103046.1138 119638.8236 131799.7211 173875.5789 145348.9331 114542.3630 156573.4384 107368.8248 143970.5274 128838.3868 113080.8613 150682.8831 Cer(d41:2)_M+H2CO2_feature2 Cer 41:2;O2 53228.2230 47854.7220 36758.5749 48376.2040 39653.4415 29584.3754 35807.6872 33151.4923 31497.7896 35196.5851 131.6373 192.3497 197.5808 126.0018 169.1369 139.5292 47550.7374 45363.7271 42547.2638 39079.0731 37225.9589 38457.1430 37594.5764 39741.4715 22885.4318 23464.6098 27018.5217 26100.1871 53682.2585 42058.9706 46501.2381 49800.5200 77351.1008 43327.2958 39533.8548 33097.3184 32808.0295 33000.0877 47630.2778 43835.8033 45754.1051 79472.4834 49137.2585 34624.0835 38689.3086 41434.5282 39931.0530 43042.9122 41844.2499 37847.0212 78080.3138 63179.2112 49300.2419 51561.6674 42956.8381 45621.8930 34193.8093 38275.1262 53751.7654 61971.1566 53574.7579 45032.4863 57085.0553 34464.9461 47392.7627 42779.4263 40064.5940 48651.2236 Cer(d42:1)_M+H2CO2_feature3 Cer 42:1;O2 340468.3652 298185.3193 234612.8802 316883.6026 317803.2039 247527.1973 306024.7632 271766.0897 278010.3345 284463.2670 148.8963 153.7770 159.2003 137.8001 150.6691 156.2612 315847.2865 304288.3305 248878.8360 244033.7349 231646.3196 227771.9600 221360.5742 224222.5460 205099.9508 205148.4001 222893.5268 213360.3489 340295.1770 315285.2391 285785.3398 310451.9615 497518.6139 378470.5007 321872.6146 317395.8794 275985.3720 329201.3058 378827.4557 288568.2402 307568.1826 551595.4903 343398.3378 289211.6435 378341.4829 389965.9516 330914.9433 361825.7359 282078.1171 235459.7352 420736.9976 393628.2952 353082.5421 386365.9735 298090.6345 382411.6550 277452.2568 317570.5653 296860.4973 380226.9581 380707.0554 290582.6253 339004.3822 272638.3922 338531.2463 364863.4368 294648.4847 361059.6950 Cer(d42:2)_M+H2CO2_feature3 Cer 42:2;O2 102599.6071 113132.9628 85393.3034 108815.7796 92454.2011 91294.4559 105050.7789 89218.3339 83941.8913 83814.9907 167.4029 197.4288 202.2177 154.0580 161.2483 177.2449 110279.5030 75266.6658 93539.1561 103581.5466 91741.5949 69021.0063 53232.9942 79065.5690 73265.4074 69075.4378 54202.9072 76530.7155 119985.2734 75184.5075 99637.2396 98526.3833 181242.2721 125730.7669 80084.5080 99018.0233 60244.4977 109631.6614 134438.8574 96844.9237 108079.5197 155515.5704 112182.0526 98925.9463 111640.8747 131528.4201 93146.1652 118601.8933 96648.0414 82369.1514 148618.5670 130093.6297 102519.0417 125951.5262 110165.2693 124035.9446 102709.6131 115089.1117 118603.8132 128829.7356 135213.4066 98162.1757 69781.0260 95532.1364 123809.1253 117795.8896 110216.9656 100797.4589 Cer(d42:2)_M+H2CO2_feature4 Cer 42:2;O2 92016.7885 54541.4475 65170.3387 60857.4859 52374.1286 66695.2004 87579.8318 72285.8900 69164.9675 82916.1256 149.6333 142.1701 151.2112 141.1418 159.7142 152.5516 60795.1142 57477.8593 60669.0615 79651.7089 59168.4410 53479.2770 68653.0358 58265.4308 52620.3353 51605.5249 61256.7145 59238.5940 91562.3431 55636.6722 70216.3161 84994.8177 85278.8509 90960.6970 57930.2721 72175.2363 71475.7850 51596.6925 98019.4494 53699.2950 85223.0882 141142.3637 63356.1539 47387.9281 58843.5262 85434.5537 93504.0851 66863.9062 49839.0205 61121.4391 109438.9722 101004.9838 82769.8145 68305.9064 81555.8223 110363.7817 77135.7261 85282.4788 64274.5350 76169.8941 101608.1275 56561.6327 68531.2020 66367.5959 59974.6607 58813.7199 76715.6118 70485.6581 CL(72:6)_feature1 CL 72:6 57087.5348 44343.2065 33765.2687 41675.7874 47815.2871 42848.7165 41486.3827 42649.2381 49688.8857 55970.1157 188.5758 204.7233 187.8612 180.9870 196.0440 205.3875 48158.9099 45443.9661 47528.4338 48881.1499 49034.7992 46438.5387 49395.2550 53958.0178 38070.7264 38716.5417 28846.0216 26352.8561 52275.7133 48330.4368 42862.0153 39202.6432 69438.3984 54481.8718 45481.9338 46542.5034 37546.2384 52899.8583 58461.1153 41375.4234 41419.7711 77488.6800 51724.6946 40871.6933 62019.7750 55793.0957 52346.4606 50098.8876 40425.6865 29758.5264 49840.8140 55503.8571 40286.7842 57481.7409 38240.2209 54169.2631 44309.9370 45865.4943 31118.9583 50051.8687 57403.5280 35430.2666 48925.8438 56985.1873 51998.2989 54890.8516 46102.0149 59685.5797 CL(72:8) M-2H_feature1 CL 72:8 952702.6699 925719.4990 681375.4443 770183.6374 760320.5497 897647.0899 1020195.2980 1008879.0930 1094713.2390 1090412.8780 1289.8865 450.2647 479.7044 1006.6308 1457.0087 1185.7283 872300.9576 829955.1681 812256.7897 839942.5196 859628.6400 830911.6035 942831.6095 919980.5145 1364725.5070 1421932.4540 1242259.2870 1254209.9300 795549.9623 818070.9435 630545.6245 522476.1790 826911.9631 836849.9848 732129.5434 696621.7016 681720.3943 700776.6829 752843.1395 565527.1048 522894.1937 892241.8091 764055.0940 508647.2580 753458.3814 563721.1134 712622.7944 641503.0380 549573.8478 499866.4673 833526.8186 1029800.0620 636145.2189 1031227.0210 894205.3191 1136318.7290 788218.2853 769638.3315 918005.4626 838007.6209 1251249.4900 670723.1058 883119.8179 1109087.1130 1175357.3520 949290.5483 984010.4423 1444930.4940 CL(74:10)_feature1 CL 74:10 69978.9832 65063.0018 53359.1724 37041.4848 56021.1865 53744.2028 54572.3100 54579.8287 60248.8829 61643.8770 221.8380 240.8338 220.9975 222.5883 230.6236 241.6152 58648.2323 67113.6535 55721.0054 50764.5676 53073.9887 51454.8766 55429.5391 60550.7153 53176.6499 62796.2236 49276.0178 49215.7162 65959.3375 63056.1471 65475.8503 53183.3709 89130.1681 57663.7489 71672.6946 58166.5011 58696.9801 66111.0600 85969.4069 63933.6025 57560.7665 68265.5041 63572.9092 50964.3997 75282.4255 59141.3247 71004.0637 55936.6791 45291.4343 45889.7679 59504.2549 69897.3354 50060.9853 74877.6780 57216.8598 75913.0592 63756.6790 57034.1114 50945.9916 57073.6492 34637.5992 51501.9559 65210.3855 61274.9243 60198.0600 59218.4878 55025.4447 66618.9340 CL(74:11)_feature1 CL 74:11 92778.3602 135019.4076 82482.9186 76670.4633 76199.4949 133588.6254 94707.2916 171688.8923 130962.7429 90169.0276 214.9320 243.8497 215.4444 222.2204 230.4926 241.6228 134005.3340 78084.0617 129267.7943 86957.8381 128607.1000 138258.3276 131922.4328 183640.9674 126311.2109 142811.1124 134289.0701 180846.6504 128742.1079 127520.2283 109705.3623 105857.7475 69916.6348 107283.0908 127597.9808 70537.1098 173433.5501 68155.0032 69876.0987 104529.6443 59216.8170 66019.2057 77375.3577 105657.4534 69295.8222 59596.3074 126471.6305 74136.5150 106921.5498 68288.5437 127598.2465 142453.4573 115488.7768 143900.0618 145656.6735 98673.7142 126688.1561 80064.1194 207363.1512 90096.3015 92632.5050 117411.0638 135577.8335 100271.3423 158637.6477 82260.8129 117993.7695 103063.4245 CL(76:12)_feature1 CL 76:12 211287.2552 147871.0596 116985.9084 175788.1571 231456.3701 131213.1779 132747.1534 145633.6081 181282.7456 184005.5013 523.3251 444.3864 394.9250 714.5650 820.4812 506.7393 219588.3103 210592.9857 204244.6753 206271.4946 221712.7312 214934.2931 212806.1716 239021.6558 71467.8397 84637.2016 54452.1505 56272.9340 220209.0450 219811.6881 206536.1757 206177.3170 369084.9148 245124.8943 201660.7401 227481.4243 159801.3272 224489.6297 275435.6741 201972.5731 240650.2585 396458.0323 238678.1632 197635.4916 306046.5728 270860.8704 244332.5238 244686.5971 227991.0724 155408.1488 242910.6467 272942.1636 195161.3636 234382.6266 169697.6462 226608.8650 167950.9057 206031.5596 104654.3627 245530.2671 239713.9644 171989.0954 246230.8158 223863.4355 234269.3633 242838.6047 158443.2284 194033.9451 GTInternalStandard_PC(18:1(d7))>PC(18:1(9z_d7)/0:0)_ and_PC(0:0/18:1(9z_d7))_[istd] M+ H2CO2 98571.5861 103951.6537 100676.4880 98898.2647 99756.0152 111700.7254 104922.7068 102296.0692 104173.1041 102722.8419 152.0853 162.1208 163.5697 162.1585 165.2319 159.2186 101640.7077 102549.1783 101533.4163 102795.7520 102800.7724 102147.8169 104474.1270 102921.7569 104459.1708 103015.9411 104562.4691 103985.5997 102743.3186 100609.4219 99733.2793 102280.9930 102518.2211 101446.0961 100019.5813 100524.1711 102242.0715 102314.2207 101807.8672 102537.9061 104086.6773 103011.8745 100192.4051 106336.9826 103822.6837 106718.1082 99798.0050 101648.7485 100567.4656 99190.4629 102609.5002 100549.9022 104347.6668 106142.0639 102207.1867 101498.3639 104272.7989 101533.3162 103082.1022 103180.1487 102068.8058 103491.2585 99128.6693 101418.9492 105467.7620 105954.9816 106966.0419 99795.0664 GTInternalStandard_PC(33:1(d7))>PC(15:0/18:1(9z_d7))_[istd]_M+H2CO2 460885.0753 474240.5990 506708.3281 486730.3707 480618.7135 462161.9789 465655.1750 460836.0253 468826.4288 478116.3447 186.3470 181.4227 189.0775 209.6347 196.3321 194.1079 464563.8391 453472.4639 468184.3560 452120.3577 489580.8692 491206.8302 476249.6558 495131.6314 529962.6062 551798.0616 492975.1252 500423.6508 510123.0237 532508.8149 507535.7746 482834.4628 445333.5411 463838.6342 457163.4010 481497.7231 470670.6082 432925.3285 461651.7750 491408.7397 477187.4416 413040.7799 450951.8927 515790.6411 432488.3503 431996.4605 454517.3013 451481.7989 500911.7437 510089.8186 436356.9688 439975.4847 532097.9584 451967.5372 542229.0576 443957.0444 533934.6354 497526.6800 471452.1805 464386.2440 448109.4822 474625.8141 461914.4366 497860.3571 513125.6101 475306.9123 499768.6482 437941.2063 GTInternalStandard_PE(18:1(d7))>PE(18:1(9z_d7)/0:0)_and_PE(0:0/18:1(9z_d7))_[istd] 48894.1745 48371.2290 46774.1638 45463.6699 48112.1938 48990.1214 47185.4574 49109.9143 49073.2844 49138.2847 144.4410 154.2700 146.5865 136.3161 146.1786 147.0372 48222.8127 48010.2661 47447.6127 49332.7821 49194.4815 46299.2988 48667.6527 47404.5192 47837.1810 47878.9799 49724.5346 47233.1293 47395.7164 51168.5636 47151.5263 49050.7993 45497.5674 47304.7155 48044.9802 46841.6727 47436.5461 46869.5437 48121.0731 48638.3149 48835.6309 48885.3753 48227.3831 47600.7235 50092.1006 47823.9152 47404.1823 48046.7143 46315.6300 47515.4898 48655.7262 47692.8127 47850.5753 48058.7000 48463.8664 48434.6845 48030.6729 50220.2418 46203.9651 48249.4801 49477.2699 48095.8057 46387.7052 49185.7080 53338.0609 49136.5375 48576.0767 47387.5314 GTInternalStandard_PE(33:1(d7))>PE(15:0/18:1(9z_d7))_[istd] 35743.0708 35936.0076 40086.4292 36162.1535 36180.3839 38093.8787 38271.0779 38472.0018 38054.7710 36167.3420 221.3926 160.1665 160.1091 176.4011 164.4308 176.1199 37566.8214 38033.3524 38078.1964 36841.6397 36159.1523 37172.6067 36285.2400 39202.9801 38444.0494 40486.3603 41061.6300 38299.7664 37437.7100 37210.7959 37566.1754 37782.9403 33665.9249 35793.8796 38265.5534 37793.1786 37490.3743 37831.0020 42743.5838 36602.4579 35474.8751 33658.5175 36717.0354 37426.1283 37781.6975 36061.9165 38250.5770 36275.4080 38761.9936 40204.7372 36090.7554 36388.7922 37474.4457 35962.2733 37382.6261 37465.1046 36958.1773 38783.0375 38961.1108 34885.8914 35568.4162 37655.4408 37954.5326 40170.0167 37738.9374 35391.3838 37065.5704 38123.8207 GTInternalStandard_PG(33:1(d7))>PG(15:0/18:1(9z_d7))_[istd] 186097.6791 182444.8951 175583.5790 177731.6115 171072.0157 185032.1800 179955.6257 176210.6123 184053.3275 181203.0481 161.1425 153.3491 153.6772 166.6177 148.7777 152.1531 193210.6597 184800.3478 180245.9382 183197.0838 163407.5562 175642.0470 178362.7696 185013.5901 186905.9746 175815.5360 181294.4883 190851.2699 188038.9894 172880.6155 177490.2182 172933.3925 170140.7990 180287.5993 172939.4620 182248.6709 163357.1890 174384.6131 173918.0890 177480.2493 179257.1109 170938.9942 183485.5392 176722.1981 180266.1696 172105.9744 177192.9207 174186.7490 173448.2023 191174.1510 171432.9111 174341.9337 180224.3931 167759.4096 175411.3765 178698.4588 173918.0979 177051.5675 168087.5505 176982.2255 174776.9656 177263.4575 182985.1060 184337.0331 184163.3996 178965.4183 178439.8629 181937.1259 GTInternalStandard_PS(33:1(d7))>PS(15:0/18:1(9z_d7))_[istd] 16468.4361 13735.5621 13758.1906 12808.9201 13565.9543 15446.6095 16711.8972 15370.8507 15087.0413 18220.0385 172.9142 186.8991 184.2124 184.9418 189.5286 183.0480 15348.9350 14227.0821 13552.7103 13481.9712 14715.3668 14049.3402 13195.3811 13493.7009 13275.5796 12645.4039 11304.1295 12114.5489 16266.9044 12080.8225 13244.0592 13933.5796 14454.7637 15828.6134 14459.8839 12940.7547 13378.5635 13390.7317 14718.3081 14033.4363 13244.5106 16235.5612 13789.7749 13793.7779 16966.8021 14084.8426 12598.5699 15113.3903 12672.3073 13502.2451 15813.2456 13667.4206 14013.2363 13953.8733 13851.8123 15213.6191 13380.1676 14355.4722 15222.9813 13367.3421 13624.9094 13918.7444 15017.2739 15194.0989 16068.9243 13440.3887 13950.3494 15014.5475 GTInternalStandard_SM(d36:2(d9))>SM(d18:1/18:1(9z_d9))_[istd]_M+H2CO2 76757.2210 79401.4030 81068.1393 80283.5461 78508.1093 82483.8566 82510.6868 80290.7190 82045.8708 79595.1289 136.9351 130.2528 130.5914 136.3782 127.8718 132.3784 80046.1888 79453.7573 78074.2415 82493.8085 81931.4602 80118.0266 80603.7190 83625.8038 81910.2835 84575.9258 85744.1069 87501.4544 86537.9524 79110.5609 77938.6973 78283.7098 74762.3767 74951.8956 75405.5119 83000.3018 77451.5673 72956.8245 76272.7311 77462.3083 78650.9834 74396.1337 77821.2250 77578.6035 79825.2913 74580.5144 76717.5757 76650.1621 80139.9050 83985.5096 75167.7514 74458.9521 80307.2582 74102.3063 77021.3382 76598.0593 82091.5904 81311.1098 83074.7247 75025.8164 79558.9668 81476.2423 76264.5031 80213.5436 83036.2255 76880.2544 81888.2255 77546.2239 LPC(16:0)>LPC(16:0/0:0)_M+H2CO2_feature2 LPC 16:0/0:0 419040.1178 357457.5648 313816.4058 443144.4009 361272.0629 414886.6299 460129.4889 442684.1748 464767.1041 390621.2501 166.1573 183.4450 188.8575 167.2693 183.2607 177.4226 417777.3100 432381.0611 416509.9861 425578.3558 406144.0426 404558.9120 426993.9326 432472.9593 334196.3069 347499.9316 378966.7989 374106.5837 358769.2714 342998.2693 300734.2025 339445.6383 470836.3048 522264.3056 394454.3307 401604.5488 396759.8855 408649.8412 428043.0338 351538.6056 332678.1588 557085.7025 355602.3448 356397.1638 451013.3470 505214.1490 435663.2873 453684.2202 370271.7679 294092.8613 482491.1594 476402.1643 363936.4460 574641.5229 482717.4287 463688.0859 411917.0885 460931.9807 325806.8847 452310.4116 532746.3087 390103.1762 415578.2763 378750.8906 456239.5983 515891.7052 526110.7803 552006.1602 LPC(18:0)>LPC(18:0/0:0)_M+H2CO2_feature2 LPC 18:0/0:0 968137.7562 804699.9347 622007.3253 890239.8512 793654.0938 607763.0279 766250.1687 749329.3279 733086.0540 691617.5777 116.4938 148.3139 157.3859 120.0260 161.9291 160.7617 833276.2422 777679.6543 786192.9388 805645.6655 815839.7977 805529.5744 832530.5832 823933.0929 530360.4798 541705.8965 518014.3427 549305.9626 768914.2083 773756.1703 714929.3157 811648.8005 1054715.5610 830897.3265 742738.7770 720816.1703 633936.1417 720513.0769 1119669.4970 851868.0969 860687.7580 1292057.2460 903327.9219 704285.0917 834747.1580 837893.2254 788403.7264 844953.1261 890371.1072 679441.2124 966132.0084 1080666.6660 737398.7460 819545.0909 704378.9328 840024.3305 753736.1338 717637.5332 662261.1577 1055983.4980 902110.2444 772594.7380 826087.3531 639414.0232 663803.3184 799819.6537 748296.2587 771382.7928 LPC(20:4)_M+H2CO2_feature1and2 LPC 20:4 101598.8784 89149.0506 69548.3433 90091.1686 86549.0578 93797.6697 122717.6082 111381.2370 110208.3221 114834.4501 255.9734 418.0258 397.8461 250.1752 379.4852 407.9022 99517.9844 100256.5122 102116.8437 100254.5421 101992.4301 103153.9870 104804.3774 98560.7082 57497.7482 53329.5466 69772.9891 74399.5001 82010.9009 76864.2366 76193.1111 92125.2044 113659.3277 123411.3922 98882.7092 91787.3577 90908.8499 123715.0918 111839.2679 87355.3637 87717.3914 144517.9960 104435.6132 81693.9425 107238.5370 149922.6364 112924.0281 102046.4624 83487.9019 64111.5316 90770.1061 118537.9099 82247.5354 125478.6467 83214.8485 119502.2124 98587.1622 105965.5490 68825.3497 103189.5922 104009.5406 79881.5210 74338.9940 83507.7579 82223.6883 113887.1471 103265.0984 87842.0250 LPE(18:0)>LPE(18:0/0:0)_feature2 LPE 18:0/0:0 92824.6070 79906.6845 58815.1464 84680.1034 70319.6080 51407.3455 73004.4352 69208.2881 69455.0494 61493.1086 111.0858 146.1565 143.0316 113.7587 143.0135 139.1749 81001.3889 81241.3571 76707.7507 79121.0592 79926.5366 80255.8467 82931.9854 78931.8882 35066.2734 35170.9965 44259.9284 43754.7378 83484.7523 77969.1605 74319.1213 74108.1334 122262.6242 74905.2760 68376.8443 69108.9547 62147.9444 68309.0039 100013.1740 81679.5132 75903.9121 123239.4732 86648.8417 59130.8750 78201.8958 86067.0719 69311.7690 76036.2839 80637.9469 56745.8713 103485.3333 109153.2572 76730.4406 76581.5398 74483.5531 75162.4658 64474.8568 74874.4635 74275.1341 112318.5976 110233.5802 78443.1435 88862.4034 66686.1746 65788.7904 81708.2108 79311.6450 82368.8944 LPE(20:0/0:0)_feature2 LPE 20:0/0:0 42924.4685 34764.3789 28121.1421 39137.6036 32207.2241 26371.0715 30345.4688 31505.2589 33844.3948 30682.5393 112.1645 142.8021 151.5369 115.5654 155.9113 154.7873 38709.9581 34278.4503 35085.9999 34491.1726 38551.6563 35737.3193 33325.4438 37734.8988 23016.7912 23270.7299 25232.9605 24591.9487 32791.9362 33419.7355 30392.4453 34288.1471 47613.7884 35028.3170 31438.9774 29279.1208 29887.8677 31316.3660 48561.6395 34817.3156 36261.9910 56168.9417 42854.8223 28621.6467 34274.7153 40293.2266 32866.0973 35719.8637 34990.9716 29454.1178 45804.0864 46242.1359 30263.6663 38149.5829 34051.9435 35289.9588 28632.3856 30446.1445 32565.2230 48241.8991 37157.4209 36510.5061 35641.6490 26370.1527 29613.2634 35088.9134 32220.7338 33547.5407 LPE(O-15:0)_feature1 LPE O-15:0 25903.7915 26640.0796 26042.7483 24917.3211 25722.3390 27705.2709 25988.8823 26878.0035 26165.0969 26418.5740 136.3330 145.6103 138.3580 128.6642 137.9731 138.7834 25733.3048 26331.9728 25546.7845 25509.6504 25884.4270 24848.2262 27023.3555 26051.1416 25571.3901 26831.9655 23324.6764 25623.1098 26536.3789 25983.5174 27137.5385 26374.2069 25544.4554 26977.0453 26320.3020 25025.5277 25556.9922 26131.1713 26228.3204 26470.6043 25301.8828 26395.0766 26033.3212 26613.4448 26376.0803 25860.9594 26019.2141 25391.7968 26103.0098 25171.3508 25528.8097 25981.4758 24811.0728 25736.4126 26101.2423 26822.5456 28003.1266 27482.6413 28061.3422 24768.5923 27333.0157 26680.6346 25107.5941 25876.1298 27555.7681 26847.5191 25238.5489 25182.1527 New_CL(72:6) CL 72:6 46547.9915 54298.1598 41596.2403 58625.1492 46828.8053 48107.4673 48232.4813 55840.5951 56203.9728 61619.6482 193.6944 211.9823 205.4745 191.5947 221.4491 227.4472 64073.7358 50325.5581 70973.2281 59762.5902 69521.2761 45973.5365 63956.6287 65220.3231 31783.5431 36228.0453 25611.9320 26559.1014 58920.4730 43391.7087 68392.2435 66502.6594 103135.6783 88591.3231 43882.4804 69149.6712 42101.8281 83723.4343 91657.4696 73406.2255 73195.0911 111360.2236 47936.9838 73829.7087 102410.6995 103774.5095 51572.4001 74630.4717 53208.4668 38377.2226 66532.9839 45323.0569 54453.4546 73936.5802 44485.5600 69483.5845 52652.1478 59497.2237 30108.7396 65679.6190 59010.3259 44590.7509 65009.9751 71378.3457 47254.8898 71306.2949 48737.6948 66516.9613 New_CL(74:10) CL 74:10 125031.7962 81594.8474 81082.6169 91679.8225 107930.9789 77336.4338 98011.0506 90496.8202 117376.3243 113360.4111 403.2975 460.2914 272.4690 440.7609 420.6255 421.7038 112314.7814 121815.7499 107580.6514 114612.2410 123460.7054 131441.0366 136676.4176 140819.7444 59660.0363 51987.9943 37960.6135 41021.0907 122038.9138 110856.6390 104445.6503 108614.9108 173598.9514 141341.9698 109029.4113 141192.5317 93961.2489 132096.9026 140867.3333 120088.4570 107000.7834 223214.6125 133233.6027 109730.7498 176355.6427 154193.7461 134941.9279 139664.0768 100490.7053 72734.2023 110651.1838 132251.7226 97059.7204 128226.8749 85584.9287 138351.0331 94284.2201 101935.6178 49410.1312 112405.6192 89333.3762 83338.4666 110398.2843 120470.6118 125830.4798 132341.5034 89792.5760 137733.0019 New_PE(41:6)>PE(19:0_22:6) PE 19:0_22:6 26363.0419 21116.5166 22020.9863 24014.9228 20323.9014 31183.2091 47447.1671 45526.9778 35624.5241 36255.0814 194.2474 255.6055 253.4278 217.1235 237.1344 260.0377 41668.6906 41028.4088 38234.6447 38041.9133 38909.7880 41068.9917 39214.5089 39869.9627 33220.7561 31978.6092 31107.0734 35320.7612 26617.7654 30904.3830 27045.7046 28761.5240 35363.3530 40006.5060 41565.9422 45128.2150 48811.0277 51914.5992 29935.1169 22287.2953 25773.6090 37018.7209 24806.1276 46742.2791 40126.5181 52687.9223 52005.3335 50601.8290 31255.7370 19586.1522 38227.2406 36474.3104 29992.0164 60873.8109 44228.4943 64940.4786 51257.3926 53451.7815 28218.0100 41110.2747 42077.7298 31508.0816 30474.9473 47598.7854 52054.3876 48806.1487 33835.5876 54760.9197 New_PE(O-36:2)>PE(O-18:0/18:2) PE O-18:0/18:2 105368.5433 92419.0669 71847.4474 105543.1883 80742.6774 78827.1583 97104.9859 95681.7036 86443.5051 81893.2369 168.9738 773.8220 1073.0518 188.4313 274.4863 181.9532 95820.0213 93668.0315 95350.5863 94347.9945 94965.6973 94871.8852 96887.3054 98653.5283 89715.7859 94614.2990 96475.6904 91116.5268 94722.9307 89479.6078 95496.2236 84325.4889 132319.0210 99830.7790 90049.3761 78102.0370 82303.4950 85157.1475 114550.0508 85879.1966 80599.1446 113959.9557 100825.5058 66670.0967 95046.0071 78939.2484 87971.6079 87492.9479 73610.6397 76032.8120 109520.4542 124456.0106 87795.7088 87329.1982 81054.2946 99913.6034 71741.9285 92209.6776 92526.6539 105570.7820 111374.1124 93392.9114 108476.5693 71198.9977 106705.7831 96981.6052 98286.9655 104043.0955 New_PS(O-40:7)>PS(O-20:3/20:4) PS O-20:3/20:4 296826.9279 291566.8188 279348.2916 292817.2969 272522.6596 315573.2978 315136.3085 311555.8313 313102.8526 281869.3475 213.8366 261.2326 247.7959 219.7230 256.3944 277.6471 301074.6713 293785.0490 294988.0923 290267.0262 293982.8837 289057.8088 281622.1586 299385.4809 311162.6592 321613.7766 329978.2703 321948.6441 292151.1546 298620.0643 298402.3235 271561.2629 303190.0753 315744.9765 313432.5304 298412.9347 295368.7615 290383.7404 282107.6528 278277.1096 272682.1158 303354.0232 293687.3961 297231.6219 287994.8861 293012.1534 308330.0026 289575.1155 265923.8125 250117.1535 287476.6140 284848.6002 276381.5235 288100.9758 294729.7617 327611.5705 282375.7992 285514.4335 264593.1358 290138.5644 287043.7887 277174.7211 269286.9853 275900.8713 306804.2270 295373.7511 293437.6837 310519.5389 PC(30:0)>PC(14:0_16:0)_M+H2CO2_feature1 PC 14:0_16:0 46198.7273 52917.9387 41633.7113 63940.1882 51910.3851 39584.6063 60358.0587 47779.4238 57681.4676 46489.4210 161.7271 174.9807 172.4653 173.1482 177.4425 171.3752 47314.7438 59341.1007 57053.4163 57851.4105 55670.4177 46408.9518 55832.5781 57611.4793 58291.0230 56683.3528 63754.8425 65818.8939 58745.4690 40162.4073 37856.8196 37572.3739 61730.9294 51299.4921 51264.5399 42595.9017 42426.9315 50864.7988 48219.2864 38134.5314 34381.6532 53969.5150 42172.8876 37078.1555 43240.7149 54241.6014 52585.7764 55910.0274 49918.0922 48603.6295 61960.8082 65137.5468 55394.6675 60623.7220 48366.2377 61073.9842 52523.7537 61629.1945 67628.6128 53795.5305 72147.2603 55594.1729 63428.7760 36754.6956 65079.7012 49102.2108 60094.5880 68996.9255 PC(32:0)>PC(16:0_16:0)_M+H2CO2_feature2 PC 16:0/16:0 1490727.9560 1511779.6960 1268156.8560 1522254.3620 1381397.4760 1289164.3610 1542553.1900 1420573.9890 1447047.4370 1402578.3660 416.1070 433.5314 431.8804 438.6402 436.7583 472.0375 1416503.2290 1379762.4000 1394919.5310 1389441.3170 1395106.7300 1422699.2660 1422498.2360 1439978.2440 1216111.7970 1229132.2600 1193087.4630 1241340.3250 1338010.7660 1409738.2310 1373196.6060 1393256.1300 1687251.0820 1540238.3310 1334404.6860 1389703.8060 1361469.5070 1384723.7410 1608367.8470 1389519.3020 1369768.5630 1740127.2630 1543273.8230 1270843.4100 1369274.0880 1498734.0290 1367775.3000 1416223.5930 1334428.3680 1206634.3190 1601637.6680 1593124.7790 1385891.9140 1505355.3570 1318724.3590 1520110.6540 1331751.1230 1399946.0930 1289847.7500 1473876.7120 1565294.1030 1311128.5110 1374453.9480 1174017.6230 1246574.1440 1369533.2730 1330725.0070 1294444.1060 PC(32:1)>PC(14:0_18:1)_and_PC(16:0_16:1)_M+H2CO2_feature1 PC 32:1 62765.5501 73675.7062 60617.4265 70107.5521 54925.6789 49633.2137 81077.0095 79924.6382 76230.2560 53444.1146 188.5709 179.4510 179.8350 194.9781 176.0900 182.2959 77692.8506 48852.9564 59467.9807 51891.4893 57603.5174 67801.8882 60560.1199 69966.1162 73267.9553 81770.9253 89159.9291 104962.0816 60459.6724 45669.6692 47304.2416 53492.6689 53463.8392 67212.6911 47481.7930 52844.8163 49658.5969 51962.7120 58499.9378 52484.2271 46571.8252 79976.0715 42801.6819 32657.7165 56088.4460 43768.6768 69487.8402 69605.4822 48267.9851 56599.3472 53123.7563 62691.6619 54344.0480 68720.9451 52958.8807 74262.8434 59517.5552 61967.7658 73035.9947 48619.4406 78755.3175 50094.4375 56584.9788 48866.5954 66185.5145 71425.7628 60755.3856 88842.1126 PC(32:1)>PC(14:0_18:1)_and_PC(16:0_16:1)_M+H2CO2_feature2 PC 32:1 17735.1457 16378.6282 13857.4848 19496.7402 13361.7160 14256.6853 1813.0653 2607.9114 9187.3961 13882.1199 494.9326 466.9010 473.2458 507.2997 494.7206 506.8289 14473.1962 16185.9863 15447.8936 14248.2861 15703.0807 9626.9789 16174.4324 5896.8505 6504.3491 8712.1722 1564.2702 7044.8821 19036.4085 14417.2871 17654.2061 12489.5092 21055.2944 15233.0762 11337.3972 18261.6899 14785.7576 11630.3180 3167.6985 13974.7720 8589.5576 18964.4806 14951.3757 4759.1185 13795.4688 26430.0771 13608.8897 4895.6156 11784.2448 16227.1346 10062.9309 20444.0635 5189.4854 9849.2610 12391.4142 14670.1660 15069.1771 17045.5715 20441.5046 18071.9047 21603.9851 17003.0908 14133.6445 6548.8694 22138.6946 8076.8905 23676.1084 16962.3506 PC(34:0)>PC(16:0_18:0)_M+H2CO2_feature3 PC 16:0_18:0 452651.3095 438167.7196 368589.8012 447458.1994 425744.2015 416680.4905 452842.7522 457135.4001 427340.3443 441397.6512 463.1875 507.6343 530.5510 427.5766 420.6363 446.9317 465609.9095 442024.7281 450507.2902 448839.8657 466170.3061 456383.9869 456490.3607 465320.6446 410839.0813 429692.8948 399849.6995 395603.7217 427091.6993 455689.1864 423310.5482 433673.4872 550635.3824 500760.5496 460498.6544 439656.9820 432420.4309 467841.9122 495458.1929 417017.1206 436266.9677 585174.6922 460827.5106 419975.5805 445467.0860 499818.0960 467612.9876 479573.2308 426840.7979 354489.9590 501441.7586 518692.7960 421099.3075 478972.4390 412178.5193 511648.6551 457638.5613 431346.7561 360091.5393 477275.0198 460584.7113 413433.6601 425628.0396 392227.3129 378826.5734 430521.7001 405917.9045 403775.7045 PC(34:1)>PC(16:0_18:1)_M+H2CO2_feature2 PC 16:0_18:1 2665239.7640 2683995.2440 2361426.9580 2874338.0620 2340089.9650 2452257.6730 2734728.8660 2759064.2920 2631257.0570 2603463.9520 250.3318 263.1724 274.1454 268.6726 263.2573 274.6027 2665674.3430 2669546.7270 2634630.6370 2663658.5920 2780085.7130 2769073.7880 2718072.3120 2833610.7250 2664430.4160 2595798.1250 2847075.0410 2905433.2720 2691892.5120 2388220.5710 2478910.0320 2282044.6780 3005134.9010 2796137.0510 2321306.0940 2511514.1030 2501965.3670 2483070.5900 3054709.1060 2324792.4520 2323297.0820 2713840.8990 2712347.0360 2326014.0090 2536313.3480 2712614.8250 2662034.0590 2616158.5470 2359777.9110 2371739.6800 2922265.4580 2900175.7390 2558262.0840 2807278.8080 2545701.1160 2812064.1060 2524109.6570 2838338.8530 2960056.8480 2909595.8150 3238982.1600 2518482.0220 2751108.3300 2439924.7340 2921136.0510 2892620.1120 2991828.4210 3196462.7220 PC(34:2)>PC(16:0_18:2)_M+H2CO2_feature1 PC 16:0_18:2 1752700.1550 1705997.6880 1642581.6920 2007066.9180 1509408.4490 1612690.9510 1962544.0570 1780460.0620 1808730.6260 1682987.2830 193.0593 170.5962 181.4828 187.1492 192.9460 200.4231 1712704.9700 1801212.8300 1751040.3320 1779565.3960 1841874.4990 1804645.7050 1799366.0390 1824516.0030 2084565.8050 2101321.3790 2503249.7730 2550246.3760 1762156.7010 1507454.1020 1505643.6090 1360154.0040 1863139.5850 1858893.1500 1567179.5500 1561286.5540 1570348.3810 1532804.3010 1557745.5670 1498279.4960 1296215.1230 1735436.6280 1490426.4530 1365725.3670 1570033.0030 1550051.2830 1655554.7650 1662518.1360 1415678.9200 1372844.6590 1928521.3980 1946900.9550 1743248.9490 2117765.4280 2176042.7230 1844819.6430 1689511.0310 1822980.4550 2088322.8010 1666375.2210 2406415.0450 1767452.0190 1752366.9000 1628982.3140 2308826.5370 2054788.9220 2165729.8200 2742087.1980 PC(34:4)>PC(14:0_20:4)_M+H2CO2_feature2 PC 14:0_20:4 31225.4039 28750.9217 28514.1758 31963.2360 27875.4258 30781.7493 38201.7936 38185.5484 40324.6852 38871.0819 146.8335 137.4330 143.3258 157.7288 139.4347 140.9015 34301.7232 35656.9955 33654.0047 34132.0362 33513.2841 38302.1693 36498.4404 36118.3238 35875.8773 35227.8015 40345.6073 41756.1164 32610.1944 23736.0804 22446.1329 25246.6764 34005.1115 42797.0224 37055.3143 30876.2486 34515.7716 40817 31419.6040 27057.8599 24082.9944 42136.3369 28907.2236 31422.5648 39624.1492 37221.5583 37236.1311 40009.2392 30240.1957 24835.7686 35149.7001 39942.7838 31529.8415 45447.8516 35942.6460 42159.4117 34373.1614 40567.3937 34308.2894 34142.6396 37785.0542 27870.5213 35685.2244 30448.0340 38096.5558 39769.0380 36180.4162 41413.9641 PC(35:2)>PC(17:0_18:2)_M+H2CO2_feature2 PC 17:0_18:2 31810.0275 24395.2105 26906.0125 32855.3311 23088.4203 27135.4383 34516.6345 29685.2277 29267.5522 24562.5875 194.9772 181.9658 183.1530 200.4100 186.8106 200.0906 31384.6272 29705.2058 30321.0910 30284.6121 30280.0193 32302.0402 31163.6207 31123.5471 42217.1401 39302.7232 50126.5909 49837.3320 28484.5542 24650.2773 26212.7762 23778.0658 30395.8204 30347.3582 26614.6542 24763.0469 26014.4197 26471.5631 24361.3747 25633.2496 18490.7806 29276.4991 24016.6328 20812.1162 27655.7617 21579.1155 27975.7161 26587.3752 22325.4336 22366.9501 34078.3478 35624.4646 30912.1964 41291.5781 46799.8705 35355.7744 25346.9166 32800.8748 36803.9987 29121.5374 42096.1875 30385.7027 34572.1577 29707.5584 43861.4303 32388.6332 41008.7285 59293.2792 PC(35:4)>PC(15:0_20:4)_M+H2CO2_feature2 PC 15:0_20:4 51349.4457 47914.2596 36698.1426 47332.5981 40180.8258 44089.8489 54944.8536 54891.5168 50772.4697 51403.8356 161.6359 159.0349 155.3671 165.6121 156.1911 158.1279 52907.5906 53063.2656 49727.9397 51733.6064 49319.1843 52482.9141 51713.5761 50263.3632 49731.9743 54446.5232 52646.2798 52131.3600 41764.5038 40528.8189 41991.6143 51500.5114 58467.3844 64335.8198 56856.5431 46630.5198 51060.7711 51457.4880 44457.0429 48462.1832 44751.1566 72598.8977 48257.3054 48687.3180 59874.9880 56771.6256 58722.5592 58739.7700 47482.6899 37832.9696 60278.8445 62576.5051 47615.3871 66892.7260 55264.2253 66030.4850 48921.1832 50537.0198 41848.6901 53281.4838 57990.3044 48014.3681 52332.3060 48857.0628 59030.3246 55927.1202 53846.8711 59606.7892 PC(36:1)>PC(16:0_20:1)_and_PC(18:0_18:1)_M+H2CO2_feature1 PC 36:1 1712170.0260 1763568.8430 1457881.1260 1695759.2300 1412438.4440 1630465.5100 1832424.0640 1816746.4710 1773218.8890 1704557.8720 314.9533 298.1058 360.7584 290.7390 290.3827 302.9867 1767719.9280 1702082.1720 1764345.2080 1769140.8630 1767282.1830 1803989.3390 1829144.5330 1784145.3720 1726619.4830 1756791.9440 1945170.3080 1868890.5780 1670891.3000 1522077.8560 1603486.6720 1431244.6880 1922714.3990 1891622.2130 1717025.3250 1658963.9460 1762816.0170 1853177.7440 1949059.1750 1495150.6450 1440600.9290 2106858.6510 1654810.0510 1520258.2340 1672711.7460 1739328.3200 1666444.6990 1937149.9920 1480724.3110 1367050.6840 1861074.8500 2016723.5130 1639152.9160 1961801.2190 1620001.8840 1968792.7320 1750938.3380 1909873.9850 1877671.7130 1972166.2420 2097361.5410 1601562.2510 1771093.4620 1592481.7240 1826933.4990 1892329.9780 1886116.4580 2051509.8120 PC(36:2)>PC(18:0_18:2)_M+H2CO2_feature3 PC 18:0_18:2 2232777.2250 2067751.2940 2199621.5160 2574548.6040 1837419.7870 2013851.3790 2471370.5730 2276077.7050 2186594.4900 1895962.4940 223.8206 212.8651 201.8917 231.4508 227.2457 215.3487 2203003.3630 2202159.4330 2205438.8540 2165483.5820 2276405.5780 2288557.7730 2276430.1430 2270795.4600 2460819.0930 2520701.0670 3001665.8620 3152888.9930 2299435.8930 1836508.4170 1952359.7040 1695284.0360 2219238.4640 2198882.7260 1825569.4700 1789772.6970 1911662.1060 1885142.4860 1939527.7760 1839039.4740 1486616.2370 2139618.7080 1758194.1440 1704198.0020 1793195.3470 1677659.4100 2113129.5610 1968625.1300 1729312.0110 1740881.6540 2442010.0200 2465114.1850 2236510.4400 2392687.1640 2730710.2310 2398020.1410 2048684.7590 2165977.0840 2847187.5830 2144228.1760 3051733.0950 2237091.3030 2137599.9140 2041927.0650 2995803.2490 2364861.8690 2723152.2830 3642904.2470 PC(36:3)>PC(18:1_18:2)_M+H2CO2_feature2 PC 18:1_18:2 562330.4810 574312.4519 523907.9809 641959.4781 441411.7250 538049.5862 697299.6367 666526.3360 602039.1911 517170.3704 240.1069 224.2577 242.7181 253.4389 245.6795 255.2002 565479.2997 562359.0709 574030.3863 585462.2575 567597.4450 577747.8766 586743.8786 569409.6969 789899.0105 794552.5873 962424.1035 935817.6807 569087.6732 446590.9578 515291.2505 420812.9397 575063.9150 569919.3114 505492.1968 476595.5974 507240.2952 495597.9482 550769.9294 455419.0760 372950.1923 532012.1302 489359.5532 444049.2835 438283.4959 469631.4475 531703.7906 527540.7187 423353.1878 415723.3957 594397.3442 661940.5469 499246.2671 603743.2985 609633.1164 642704.2343 562379.1076 556510.7779 725872.7814 553358.2749 775938.8655 532478.9232 528740.8023 537292.5519 671129.7660 612572.5474 698421.5341 852040.2969 PC(36:4)>PC(16:0_20:4)_M+H2CO2_feature3 PC 16:0_20:4 6391005.3680 6480945.3660 5190326.7670 6193257.5020 5816396.9250 5577242.3620 6433444.5760 6231325.6360 6253050.5890 6057895.3920 192.8322 183.5063 185.9999 199.3842 194.4402 199.1991 6491171.2360 6075578.3990 6175148.1070 6249291.1670 6348763.7920 6160628.7610 6300470.4200 6518718.0440 4732573.5300 4993829.1510 5054189.2400 5189108.5780 6115698.2780 6162955.1290 5771118.7170 6120082.1250 7035505.9430 7080935.6980 6379860.3800 6115509.0730 6225439.7080 6436943.3990 7053220.7410 5813094.3120 6107290.4140 7944187.3550 6277327.1220 5884779.0420 6440636.0290 7207014.1670 6390460.7690 6682456.7000 6149955.9330 5184622.2140 6758505.8150 6985112.6510 6004167.6020 6988089.4460 5825976.1040 6796967.2540 6043485.0980 6274068.0950 5418420.1570 6621415.3360 6226029.9700 5854297.4950 5784004.5200 5582538.4130 5856238.0480 6306495.9380 5798021.7990 5799897.9800 PC(36:4)>PC(18:2/18:2)_M+H2CO2_feature2 PC 18:2/18:2 164766.6939 155316.4308 165491.8356 198790.1849 122500.5467 147414.8409 231457.0615 194676.4278 189097.1664 145515.8814 161.6704 159.0688 155.4003 167.4524 158.8970 163.6142 178967.9220 171871.3037 178694.1130 170744.2562 173920.6771 175898.9971 172512.4737 171677.2410 297482.2442 295746.6996 389813.4179 406044.5841 155625.6691 124491.8852 124980.9673 107362.9184 170096.8264 178285.0784 138974.4005 132470.7023 150440.6370 136720.2458 128206.2821 116741.7884 81707.2186 141804.1288 122812.4866 115074.7920 129851.9222 121925.3159 163729.6760 141403.9684 107738.9862 104066.1176 189646.2605 188644.2554 143290.5147 242075.9637 252093.4318 200074.8845 160158.3314 155288.8623 215343.2017 147836.0305 263819.1382 141766.5810 154425.6204 162950.5763 246595.3792 189098.8956 240543.5405 357307.1332 PC(36:5)>PC(16:0_20:5)_M+H2CO2_feature3 PC 16:0_20:5 52318.3522 55633.1879 47843.2797 65673.2118 48621.9345 25107.5577 27793.4016 43800.2648 29821.4176 48904.0106 181.8909 174.5477 173.6388 184.1104 182.5173 176.1577 35513.9495 51882.1625 51372.3763 51006.7225 52402.9020 50293.1184 50290.3823 52888.5314 22397.0645 24208.9945 28630.7002 27866.5994 49115.8275 46211.1669 39491.3230 24378.3359 51583.9432 34066.6310 26304.8249 39994.6899 43228.4116 42569.8169 53013.6150 42810.3672 21710.5606 36424.2898 40801.7875 25935.5342 25282.2931 47097.7696 33761.2886 27756.6484 47090.3951 50066.5151 76871.5517 75934.9083 66324.0045 86371.9056 80344.2096 64544.7516 53077.4018 54263.0721 77657.3942 60319.7421 87676.6865 61557.2183 60122.1761 41999.6516 61764.2384 62783.8604 54008.1108 65748.4416 PC(36:5)>PC(16:1_20:4)_M+H2CO2_feature2 PC 16:1_20:4 71370.5442 77003.8487 72328.8469 75650.5854 64444.4089 56490.8467 93459.9127 80556.6611 92695.3780 67799.6521 233.5541 225.7360 211.9141 230.1867 226.4023 211.0836 69971.5408 71852.3220 70216.8429 65840.4652 63624.4216 71843.1241 66381.2816 75524.2253 64037.7331 65120.6802 77610.2661 73603.6128 65909.0146 67348.4634 56029.8981 53401.8061 77115.6660 94755.6970 65694.7519 65404.2633 62733.6468 89627.6819 69371.1956 53030.9671 50582.3305 80808.3671 53601.1548 64207.0362 66399.4367 87367.6203 74264.0560 72607.7806 49398.4723 53157.3130 77091.5651 92212.4220 57701.9908 94711.0683 60634.8836 86491.1159 77945.1237 64358.2838 72096.7251 73871.9651 86991.3314 44870.0717 41855.6831 32885.4577 39763.1207 65815.5767 63745.5965 69191.5499 PC(37:4)>PC(17:0_20:4)_M+H2CO2_feature3 PC 17:0_20:4 200229.6299 195950.0701 149845.2352 187316.7967 164448.8838 194640.7815 223959.0483 218914.0826 193362.9751 191760.9780 207.2681 190.8970 184.2833 202.3075 203.6353 197.2810 199702.6700 201569.9912 195444.7211 209876.5893 193855.7916 209426.2449 206366.2256 211298.3863 151722.0504 157583.0793 163066.7036 164704.2302 192188.4610 197940.9695 195323.6608 213865.6102 244439.3016 252179.0204 219352.3488 198252.0312 199634.0820 213517.2893 197221.2689 194825.2111 192399.6826 279631.3793 205519.2383 196291.5103 224524.0810 224190.7678 212771.0559 230333.1909 180093.4797 144254.1243 224547.9464 216547.7326 166641.1121 270390.5608 222243.9024 247092.6692 201735.4391 207007.4953 158297.3747 207115.4872 206658.8107 180634.1826 186221.5820 181222.2824 185527.0564 197218.8705 197844.0715 197892.6767 PC(38:2)>PC(18:0_20:2)_M+H2CO2_feature4 PC 18:0_20:2 80082.1694 78970.8059 64054.0688 77221.4176 70271.4577 70168.1945 87258.0715 81462.0102 83980.6056 77974.9377 220.7061 212.6092 214.1821 223.9248 268.8895 296.8407 83949.3349 81759.6007 85774.5390 81142.9248 88175.9231 86396.7861 86555.2021 87580.8203 74239.2013 75951.4364 82249.8796 88542.6078 78286.0179 69354.3324 65954.3583 66740.9468 99226.9502 96013.3126 88955.2317 74788.4612 84311.8997 84398.5769 87833.3174 73229.4128 69950.7640 115479.7403 79091.7411 73686.1155 76636.4622 89641.8265 83884.5751 97028.1666 69717.5859 62564.7252 92600.0057 94108.3659 91461.7305 89874.9482 72083.3677 102260.6609 84047.7513 91262.9616 80411.7924 95071.7566 100848.1112 82059.9132 84310.7704 74307.5240 83701.2519 90486.3359 86954.0892 110121.3805 PC(38:3)>PC(18:0_20:3)_M+H2CO2_feature3 PC 18:0_20:3 162045.2527 190849.3280 157692.7905 197267.7646 133160.4378 97337.7995 142817.3738 144532.6559 140906.7447 154534.7467 213.0355 231.4688 221.6749 208.3958 243.6125 240.3883 160926.3467 155911.6426 158031.9573 161500.0091 155447.7116 162470.8921 156330.9323 160589.4404 146434.5620 146250.2489 180241.5988 173437.2526 143931.8182 134571.9605 132170.2420 118278.0732 153162.8967 159361.6135 98411.4182 113919.6948 134091.8880 151066.1787 162050.9845 108400.9546 107693.8612 162551.9535 135281.3521 111337.3851 90507.2894 146783.4777 124536.5482 110765.5514 128365.8913 127919.5253 198804.5566 211813.7277 186479.0328 158585.9098 147487.0542 181166.5869 159941.5216 152881.8923 242414.1672 132671.1291 246863.0882 165605.1981 171856.1113 135086.7634 170209.6648 163046.8883 176555.1592 212653.9934 PC(38:4)>PC(16:0_22:4)_M+H2CO2_feature3 PC 16:0_22:4 369077.0196 302291.4964 232995.8311 317879.5905 313890.2999 272448.9404 283886.9003 283241.4475 276604.5090 296417.5381 161.2455 163.4346 164.5008 180.0004 167.7859 179.7135 343465.7116 308292.9535 308571.1069 338508.4494 297119.8125 307376.2898 298088.7947 316559.6019 175607.7261 172911.4441 184596.7916 183110.2586 326693.1364 292389.5273 315073.3238 439134.8530 453628.5289 338626.5224 275334.7021 280958.9409 292230.6038 315428.1451 454448.8631 419282.3569 422624.6913 587889.5193 409116.4713 281751.5583 303252.9496 376804.4341 316223.9692 343854.3295 324382.3527 309692.5599 366146.1733 340137.0181 361357.9104 246503.0994 204259.7276 260578.2360 234847.0756 277584.8100 238527.1951 327145.0088 335492.2424 334841.2140 311603.0295 229453.1035 266247.7860 309456.9950 248037.7615 265985.9713 PC(38:4)>PC(18:0_20:4)_M+H2CO2_feature4 PC 18:0_20:4 12481697.4800 11956389.6200 9969615.5230 11185288 10751677.1100 12221235.6200 12973684.9900 7368682.6040 7252479.8770 12037095.1600 215.4768 218.2196 245.9338 229.1099 232.8715 233.0667 12901715.2400 12109532 12319172.0500 12093305.3500 11840264.5600 12724434.8000 13138010.0900 11014748.3100 5228214.6010 8943000.5080 8974479.8200 9280483.5350 10159531.3500 12378006.7200 11063870.4500 11738245.5100 12165772.3900 14296961.5700 14420764.8200 12453711.5100 11929007.6400 13805928.7700 12569182.0100 11340090.4500 6627623.7740 13865856.1000 11035421.2300 13005145.4200 13521295.4800 13475279.0400 13992960.3800 14594982.8600 12006855.1400 9097939.2420 13214881.0300 13246404.3700 11286452.3900 14408406.4800 11588794.6600 13875320.4100 12527010 12370600.4800 10374821.8500 12506963.5300 12004470.9000 11381247.7500 10915307.9400 11518436.9100 10764441.4000 12421678.8100 11404163.7100 11191195.4200 PC(38:5)>PC(16:0_22:5)_and_PC(18:1_20:4)_M+H2CO2_feature4 PC 38:5 1733425.3270 1643401.7670 1362824.3980 1641160.7410 1492739.4770 1551542.8160 1813050.4810 1795782.5230 1613474.3100 1781551.9740 211.5609 198.2029 208.9774 222.8064 218.4604 223.8072 1702329.8360 1677937.6130 1687589.0300 1596003.8060 1629195.4300 1640301.3730 1707757.7590 1768402.5240 1397719.9560 1352788.5190 1411340.7430 1442023.9040 1465700.1790 1673031.3710 1518100.1510 1604528.6630 1848392.3310 1887259.5040 1799926.4160 1742630.0510 1728362.0090 1812005.9330 1684147.3300 1476457.3670 1628763.4400 2069357.4720 1578376.1190 1602205.9170 1860980.5490 2113333.2720 1741609.3300 1827608.3200 1586845.0010 1339335.8770 1802419.1330 1821167.4280 1569744.4740 1943688.0090 1679236.7720 1786564.9610 1713407.8060 1735168.0300 1496120.7290 1688510.6150 1771741.7930 1521040.3820 1629065.4840 1502580.5630 1592156.4060 1680746.2870 1682987.5990 1685333.6110 PC(38:5)>PC(16:0_22:5)_and_PC(18:1_20:4)_M+H2CO2_feature5 PC 38:5 223877.1132 211269.0420 176583.9784 187478.0014 195027.9094 120741.6675 149409.3551 135936.3544 151502.1748 161614.1708 192.7754 187.6812 184.9123 204.1445 203.1049 200.8040 206503.6723 186763.2333 203780.4207 193958.0358 193351.1352 208237.9893 198988.9089 226674.6286 91874.9641 86588.6351 91286.9162 99897.4197 236662.0366 205737.8555 207399.3008 266893.5600 324488.4021 174252.8257 146566.3464 180550.4925 159249.9831 170683.9918 240355.9148 308599.5398 323923.6684 400562.2493 275529.1523 165822.8581 171204.3777 243413.1473 198070.0332 193587.1620 233684.5955 195665.7840 241681.2013 237071.5104 228827.2582 190859.5380 193830.5306 159082.1760 158658.6769 173970.8634 218375.6271 261703.4241 265584.8373 235527.6301 240801.7258 150684.2005 171128.2370 193490.6135 164933.4464 170199.8339 PC(38:6)>PC(16:0_22:6)_and_PC(38:6)>PC(18:0_20:6)_M+H2CO2_feature2 PC 38:6 2603561.2350 2692023.6080 1919763.2470 2634810.9080 2706381.2550 1630231.4500 1982797.2650 2018757.9290 1948071.8490 2292334.4370 190.0584 182.3923 174.2796 188.9163 210.9278 186.6415 2534865.2420 2607483.1700 2545661.7080 2589047.4960 2514375.7440 2701644.1030 2608017.3310 2685729.0120 1540678.5720 1591608.1320 1550751.9650 1570815.1690 2418317.1090 2828129.2470 2222366.5310 2709642.6910 3248492.2630 2671295.6430 2458591.5350 2471988.5410 2220112.3120 2503171.6660 2771581.0010 2648139.6540 3077634.5210 3636369.3630 2758731.1160 2398662.2370 2627924.0090 3011754.7040 2568723.8670 2835521.4200 2717425.8270 2260740.0590 3303874.1360 3093686.9020 2864357.5370 3019945.1710 2628079.0660 2627293.4990 2588177.1380 2665818.8060 2354659.0600 3073141.8560 2940872.4750 2730053.1040 2778708.9360 2261162.0990 2273706.2640 2507629.6650 2408966.0900 2302686.3590 PC(38:6)>PC(18:2_20:4)_M+H2CO2_feature1 PC 18:2_20:4 1114809.9630 1218855.3250 1005768.6910 1093061.0550 867673.9443 999350.5200 1350228.1290 1198279.2320 1157271.5120 1027049.8900 171.1015 164.1939 167.4050 175.4454 164.5466 171.9560 1067388.1450 1070001.4200 1049019.0270 1067271.6470 1061326.7850 1087885.7840 1073349.2500 1053875.2610 1084014.3410 1106599.8710 1162555.9480 1167685.8870 1065927.8580 1090189.7390 1023600.6580 903384.1685 1314863.6520 1201210.6850 1063200.9430 963427.0595 997284.7627 1053730.7930 1094929.9730 938264.6392 834999.6267 1196934.3690 988694.8770 893221.0269 903435.9335 993977.9827 1149892.7140 1046373.4980 916213.6659 735171.1051 1240325.2610 1249651.0380 946948.9992 1215014.5460 999539.2091 1266669.5910 1029129.0370 935711.5340 1015281.0980 1129266.3580 1269674.5660 954304.1727 916827.0490 932671.4141 993249.7404 1045426.4560 1050920.1030 1082155.1250 PC(39:4)>PC(19:0_20:4)_M+H2CO2_feature5 PC 19:0_20:4 83473.0243 81720.8188 62364.1779 77215.5012 66000.1550 70701.7145 89885.2119 78798.2139 79371.7771 77215.3466 215.9478 227.1758 228.4925 213.9554 243.2523 246.9628 81548.0083 85375.0812 81049.9224 81911.3850 82848.6394 83019.8040 83970.2291 80745.0077 49821.5134 56402.6119 57288.0378 57544.7768 69470.6066 81848.6758 77437.7909 85020.6534 101885.6831 103671.7108 87484.6721 75232.9695 78149.8190 77292.5729 81152.1503 76111.0271 74576.3865 110083.2689 82023.0978 78477.6212 88286.2303 87047.3236 89159.2573 88619.5697 80623.5749 60942.5895 99355.3915 96919.2299 77318.9286 112511.0497 100754.0540 108222.5671 80209.0168 83636.3156 66626.0416 89291.5389 93684.1870 83548.2856 77005.2421 76647.3826 82984.5558 81715.9717 76559.3646 79632.9971 PC(39:6)>PC(17:0_22:6)_M+H2CO2_feature3 PC 17:0_22:6 29429.8542 29060.9766 20834.6632 29181.9007 29897.0297 16814.2648 22038.5265 22814.2061 20833.4078 23296.5236 180.1734 169.7940 182.0951 190.1382 178.9565 181.0712 30384.5129 28438.7825 30189.1131 31679.5565 30184.1908 28772.3180 31075.1374 30736.5165 18057.7103 17002.6349 17546.6226 18171.5295 26649.5064 30759.2318 26453.5033 34629.9516 39207.3726 29465.2129 29582.6044 28233.7800 25411.1572 26999.5662 32120.5752 31739.3540 35596.9424 42913.2621 33861.7468 27436.9662 27922.6447 32854.9497 29908.4190 32939.4479 31737.3642 26957.4725 41729.7724 36286.1265 31365.6839 38330.2885 37511.9977 34302.2984 30256.0029 30579.8064 26363.9375 35070.7895 33790.1735 32376.7964 34321.5195 26512.7203 30531.1373 28840.9697 29496.8262 29335.1119 PC(40:4)>PC(18:0_22:4)_M+H2CO2_feature2 PC 18:0_22:4 515667.3962 440085.5220 336891.1432 441867.3482 440687.4990 345903.5037 404082.7288 388018.2747 394448.2891 431495.3244 232.5916 221.2739 218.2064 220.7073 270.7620 275.1611 479969.2515 465703.8215 461280.9793 446460.9621 460431.8503 497113.7635 455100.5878 486485.5414 225746.9178 230133.9056 242522.1407 246586.6901 489298.6129 445769.2126 458308.2924 537892.5237 625152.3226 530209.1637 408187.5076 449291.3751 430465.4664 472256.4557 636401.5501 590970.4945 637350.4790 882321.4958 574488.2549 422709.4515 437659.5396 572751.9310 489577.3776 513823.4877 491463.2431 421414.9648 523527.8908 512619.4283 538361.8424 341243.9271 305596.9602 382957.6010 345883.2324 382753.9467 357193.3180 537885.8887 505810.4114 491114.7137 469012.6115 357262.8961 397401.7906 482486.5381 373641.4136 393650.8510 PC(40:5)>PC(18:0_22:5)_M+H2CO2_feature3 PC 18:0_22:5 902015.6241 868755.9387 790530.3890 890701.9499 995578.9736 817809.3924 912010.6487 862465.8675 839023.8042 1006650.4140 223.5058 227.5473 233.8673 236.8791 237.6239 237.8230 983477.4093 906283.1318 972267.5599 933979.2846 927412.0769 997252.1579 967706.0929 984279.6606 643576.6391 630775.9986 631707.9350 627740.5152 814006.9100 970227.7333 754292.5084 903060.5209 986208.2634 1049092.8070 1012935.9960 938041.6668 939174.4574 1014414.5280 914068.8615 838371.8916 877362.4653 1167145.6530 858651.9172 987243.0748 979508.5415 1183424.3040 1064487.6340 1038035.5210 971761.9460 761457.6346 1126012.4070 1021115.2110 1007779.9340 1051765.1030 1054792.5630 1164614.7000 1094318.2630 1100813.6810 835261.2993 992643.6433 1031637.9530 924641.0177 903446.2051 972500.1476 941434.3156 1053011.5840 901148.3396 949594.5058 PC(40:5)>PC(18:0_22:5)_M+H2CO2_feature4 PC 18:0_22:5 264474.4861 210716.5571 179944.9618 209293.6430 234615.6526 131276.1246 169154.6667 145253.5979 155315.1680 180835.1012 185.2122 240.4489 238.4004 193.5702 226.2816 218.9152 230762.7714 225522.1718 221799.2899 231848.1686 232628.1757 232569.0639 242106.4247 236972.9048 74290.8850 72080.6487 81456.1835 83016.8154 273431.4656 237921.0193 256163.2410 334611.4898 404693.3735 195144.8459 169395.0401 204040.7734 186780.7856 192152.0845 360386.4665 394978.3684 404347.2382 545525.1978 352835.7708 193843.6423 184935.5801 295530.5499 215218.7505 249816.1366 268063.4176 209029.7967 272647.9611 258318.9401 246941.2544 161153.8714 138722.5406 145891.1286 157792.8501 165739.4466 205890.5780 310060.9951 280561.0913 266805.8262 286028.9650 163143.2419 187554.4473 236173.0686 175601.4839 163695.6768 PC(40:6)>PC(18:0_22:6) _M+H2CO2_feature3 PC 18:0_22:6 2582183.3570 2472160.5240 1989721.5540 2517941.7550 2581482.5230 1676474.8400 2066179.2500 1938854.7760 2008739.1670 2138291.7310 198.2997 195.1233 219.4785 201.8109 215.9009 215.3245 2548505.5780 2469650.4290 2480745.5760 2497185.2150 2523423.6330 2537936.6920 2650189.5080 2574393.4340 1449113.3300 1455148.9570 1431122.1740 1504858.3310 2417988.4980 2623683.5880 2173259.1970 2719328.2710 3236345.5430 2586337.7030 2486257.8230 2356357.5280 2302916.5820 2598264.0290 2801462.1490 2589636.3360 2739798.3200 3482190.5320 2744644.9610 2462682.8840 2609588.2650 2960101.9160 2611961.1130 2832908.1750 2786225.9970 2312701.1930 3077683.7870 2989600.4820 2885479.2750 2863919.0640 2734394.6210 2755223.1340 2554390.1600 2717361.5810 2346704.9280 3152773.0850 2906949.2150 2722091.5250 2741470.4360 2382211.4230 2327147.5770 2525626.3630 2392814.2290 2324112.1610 PC(40:7)>PC(18:1_22:6) _M+H2CO2_feature3 PC 18:1_22:6 175318.3369 166682.3431 131326.8491 175737.3779 165523.9093 125197.1183 168238.8512 161450.6325 135454.7655 159125.7699 190.1085 204.7824 201.8386 202.6378 210.8224 203.5272 174854.5420 171625.1211 180756.9657 176630.4024 175685.7192 193325.2110 173545.3748 174168.4154 108169.3933 116918.4488 120049.6825 116424.4999 162336.5852 185310.6370 153258.2569 188216.0854 219233.3481 201268.4972 175479.1354 182786.6597 166034.4297 191872.4262 187125.0962 172759.7451 193448.7778 239951.6652 177995.3640 172383.8579 182213.7667 221645.5181 193071.5938 192249.5006 188970.3465 139887.7915 223412.2947 229165.3210 180226.2659 201230.1925 184562.3736 213133.1834 187509.5148 192619.3581 166312.0545 237199.4205 208967.7753 178822.0534 181622.0460 150578.8680 155882.2736 168664.4966 180418.2039 174296.9612 PC(40:7)>PC(18:2_22:5)_M+H2CO2_feature1 PC 18:2_22:5 72519.9563 84918.6523 74481.1166 74670.5499 71024.1035 63677.2337 83136.6973 81093.1516 68081.1273 78807.4608 154.7875 148.5385 147.7650 158.7172 155.3205 146.7706 72133.8779 72793.1825 69663.9796 74805.8258 75427.5150 76399.9258 67578.7477 77400.1241 64404.5395 67569.0343 67290.4297 72286.8010 66467.1128 68660.4204 50737.6465 64844.7564 72886.4884 71478.4559 66790.6166 53262.2843 59018.3050 60032.6695 60083.7398 65711.0790 48855.0505 80092.0738 54008.7240 55160.3672 53791.7567 64332.0056 80558.5887 69571.3671 66312.4394 51491.1429 101015.8734 78274.4427 74150.9046 91945.9842 83930.6233 82831.5420 76504.4909 69617.6280 83604.1531 71861.1257 91301.4821 71383.2300 66836.6212 67327.3552 77363.0243 88096.8397 82486.8316 91519.9787 PC(40:8)>PC(20:4_20:4) _M+H2CO2_feature1 PC 20:4/20:4 568806.1112 544752.3625 411301.6273 537977.0146 505868.1164 315794.3447 437675.3765 408908.1535 402676.2297 395010.5822 163.2596 151.5515 158.5785 174.5142 154.2733 155.8962 500509.3276 502184.3904 501726.9054 486991.3582 485704.2877 514090.6481 504317.3675 505088.8294 373376.2803 380567.9681 368970.9006 376073.7405 515239.9968 525085.8974 437475.3014 504693.9661 674758.3764 474543.4570 422591.1746 396085.1360 392998.2872 431112.3939 516893.1186 510257.4116 467610.9788 654467.6657 516651.5029 384571.6447 362046.6691 481564.5049 483146.6963 466178.0207 499336.7790 411233.9175 674805.9918 645447.9480 523081.1014 550987.3080 539341.9873 527534.0568 486623.1154 446475.0875 515259.4615 607991.9222 680774.6295 506084.2125 513683.2781 425919.1188 477827.4609 484620.7555 490960.6009 504382.8212 PC(42:10)>PC(20:4_22:6) _M+H2CO2_feature1 PC 20:4_22:6 35360.5107 36022.5121 27516.3140 31553.1980 30962.7954 21331.2870 29255.8414 28259.9606 26984.2425 26255.9882 145.3087 144.9387 132.6516 144.3599 139.7160 139.0630 31491.0842 30407.4287 30422.4398 30923.3508 28918.8163 31139.5823 33106.2707 32262.9943 18389.2824 19877.9426 18312.6397 17543.2440 28334.3495 37637.1618 28247.7581 33255.7821 45895.0835 34313.4159 29928.8118 28614.8407 28017.8497 31532.9111 36229.7051 33788.1462 33231.2599 52592.4856 37495.6940 27571.8742 29859.5149 36235.3791 34440.4359 33275.0957 30801.2232 21954.0935 42667.6398 43762.1265 30020.2834 32434.0179 23082.3686 35320.2585 29544.3732 24907.3817 24030.4358 38524.1180 30937.8791 29169.6009 26048.6891 21782.1906 22541.6164 25353.5619 22985.2122 18890.0682 PC(O-32:1)>PC(O-16:1/16:0)_M+H2CO2_feature2 PC O-16:1/16:0 28611.8135 31382.0327 25000.8323 33534.0477 28822.3339 25430.9144 31854.5536 26339.7350 28360.2954 27554.0066 219.4295 288.7421 286.2821 245.2713 267.8765 293.7489 29987.3509 34052.1262 30749.4158 29699.6044 32127.3030 34313.1191 29536.8911 31844.7961 27124.5139 25173.3555 26808.7736 26529.5996 29737.9747 32352.8616 31368.8127 29479.4206 35769.1286 32058.3656 26461.5499 27806.2716 25082.1195 25519.3160 35992.8432 28103.9533 29921.9076 41064.8203 34188.5530 25572.5745 28312.0252 31918.6393 28446.6448 28250.7559 27453.4720 25387.6766 39501.2709 36766.5252 29625.7375 32834.4765 33365.0612 34543.5682 28653.7050 30432.0392 28863.4351 32932.5270 34191.1172 31704.3022 33447.0313 26919.0667 33357.4083 32863.7397 31488.9194 36844.1573 PC(O-36:5)>PC(O-16:1/20:4)_M+H2CO2_feature5 PC O-16:1/20:4 863543.2386 912557.9391 748899.3412 930898.3806 862771.5224 813553.6519 955657.0204 832375.6547 879388.7065 826530.4708 187.1774 182.2311 179.5426 198.2163 196.9279 183.8825 921585.7601 905667.4994 889761.7789 930506.9245 933540.2483 943302.3567 966173.4528 974939.5798 706083.7825 732869.6272 707289.1923 743728.6838 868534.9184 901238.9669 842367.1032 907177.8427 1115056.5070 1112200.8380 862787.6904 932580.3875 878804.0278 914751.2230 946572.3950 912287.0925 935337.6864 1268190.0970 963928.2823 935622.9619 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156416.4791 162845.4756 PE(O-34:3)>PE(O-16:1/18:2)_feature1 PE O-16:1/18:2 133300.4482 153693.4301 108562.4292 143127.8386 107644.3802 125446.0315 155396.4266 147315.1870 146734.2529 115760.5274 172.1785 170.8982 162.1506 167.3227 169.0241 173.5519 131414.3350 124964.5989 130889.4449 131823.6163 131217.7645 129003.6803 130402.6477 133910.4852 175153.8423 172527.2047 196055.0377 185978.7579 122798.1354 123087.2037 110003.8145 92330.1309 130315.8327 134652.3355 118253.8831 117114.2966 113195.9600 125636.6430 121547.9203 108417.2483 89277.3501 131723.5641 122023.1754 96867.3133 102683.5567 117875.7689 128964.6169 121396.8204 103617.5449 95464.0878 143962.6972 159224.1111 113398.6894 155390.2847 134799.6178 148118.5351 129684.6383 125470.5718 131227.1413 120190.8552 157130.0881 113596.1783 121104.7165 114391.7401 133423.5329 154566.8265 161561.7716 166479.3565 PE(O-34:5)>PE(O-17:1/20:4)_feature1 PE O-17:1/20:4 44788.9878 39149.7534 36770.5474 44388.2856 37874.9915 57260.7764 59658.7838 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3902448.1380 3919315.3460 4002005.6890 3883945.0450 4111413.5710 3921366.7290 3951418.8190 4233815.8960 4202027.9180 3793474.3560 3853847.6760 3690743.1530 3432504.2790 4625863.2410 4678615.9740 4281639.4460 3780270.1490 3873015.4500 3883771.9000 3867600.2340 3553601.9320 3490388.2540 5188778.3400 3919153.0330 3762040.8460 4088602.3430 4031464.7700 4141374.7960 4149100.9400 3146031.9290 2790151.9660 4115546.5610 4268450.3740 3735957.9760 4288365.8510 3794576.8920 4950682.9710 3475495.2650 3744140.4900 3113989.2310 4012247.9090 3796225.5320 3591149.3010 3496782.9970 3421584.1650 4070710.8190 4315111.4030 4006078.7950 4638136.1490 PE(O-38:6)>PE(O-16:1/22:5)_feature3 PE O-16:1/22:5 242714.5315 228455.0547 182064.6292 220431.3719 230969.3263 176679.9714 218769.5775 192681.2671 207415.9838 200045.5358 191.4071 182.0381 172.6539 186.2351 194.3362 183.0428 238180.6970 234602.4388 237095.0976 235487.5016 229748.3521 230527.3248 220539.0138 223556.7201 126210.3485 120555.7991 135540.1701 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232.4813 218.9284 222.5229 222.7094 118983.1441 109489.3808 125977.6630 111877.6115 109324.7181 115227.5105 116493.9767 121268.8412 105166.4211 108517.2179 128308.6809 119711.2875 108515.6250 124922.4935 110618.5415 163116.0803 131297.0178 125346.3590 133800.9239 106773.0842 99689.7392 68725.1842 107635.9069 110872.4766 159419.9530 166585.9753 131951.6711 104148.3350 77905.9549 120029.2666 122926.8970 117246.9775 119562.7112 100244.2679 134739.1110 128741.6227 129174.4249 156428.5184 122814.0060 125596.3790 125083.0244 116507.9908 83762.7405 115145.9354 128196.2949 111160.0346 123970.4614 114881.4173 122403.1343 123577.9456 117986.4409 129342.0681 PE(O-40:4)>PE(O-18:0/22:4)_feature3 PE O-18:0/22:4 36575.2360 27973.2705 19469.1315 32292.2869 27369.8325 26417.1809 29879.2067 30820.0290 28943.8196 27349.5143 135.9335 789.2825 875.6400 153.7652 657.5232 183.5243 31370.9361 31489.4339 31790.0240 30493.5613 32979.8781 30837.7141 32190.5644 32160.5323 25192.1263 25071.7692 22592.5271 22248.9724 29607.6647 30351.2474 30997.7739 31833.9846 45701.8488 32511.7192 29151.3758 27147.2751 28184.4607 30346.9674 42558.0924 32533.0505 31561.4896 53367.3948 34473.0448 24991.1326 32953.2818 33751.5365 29421.4670 32317.8034 26025.5209 23022.1408 32763.9611 35371.9945 25248.6801 23437.8606 21160.5879 28342.0457 22681.4942 25802.7575 20218.7907 34744.4324 29264.1196 26968.5483 28770.7450 22005.4908 28046.3668 31091.4918 25191.8929 29113.0470 PE(O-40:5)>PE(O-18:1/22:4)_feature4 PE O-18:1/22:4 468254.9808 408659.3107 288606.1400 413104.1854 374030.8759 390255.1906 466089.7148 456920.0604 419297.8121 447440.8795 165.1031 197.3044 224.0508 170.2700 800.5882 1035.5633 433535.0027 423690.3752 428452.0656 425479.4743 427442.8108 440540.1859 445597.4456 423940.2450 350300.4745 354687.5085 370786.8266 369567.6183 440418.1107 405003.8325 431159.7471 436595.2028 588513.3948 479121.6343 416150.1604 402766.5235 413962.8483 429024.8835 525158.2616 442175.0771 461966.7298 652885.1903 489809.0517 388138.9221 438216.3202 447263.3280 435033.3853 497985.4953 362244.6430 329927.2148 446233.6761 482610.0582 367846.3667 368100.3903 308479.2021 413226.5449 319194.7836 394954.5871 313371.7867 432253.0664 432815.7036 384560.0412 405804.4130 332231.4429 408787.3743 476683.8359 399426.6105 445992.3877 PE(O-40:6)>PE(O-18:1/22:5)_feature4 PE O-18:1/22:5 700570.2302 688241.3612 551690.5312 683415.4433 652408.6951 794942.6628 866518.4098 882625.3063 848813.3379 892470.5628 230.6896 252.8263 264.2399 212.9537 224.2747 245.8124 808207.7407 770920.1308 765233.9182 763427.5981 790821.0918 785021.7849 776177.1225 801464.2859 752733.8125 781192.4916 776753.2182 771810.3713 642994.1675 730449.8701 588154.9864 599956.2192 800039.4407 980578.1833 937198.5231 802161.0071 785159.4242 903421.4919 704137.5743 576758.8263 584193.6968 878563.7905 647952.9359 749078.1302 832206.2968 930067.7710 860609.7950 897000.1134 642077.1352 501952.0202 818487.6994 790105.9753 672803.6178 1048792.0990 823041.4515 1032966.4930 875890.9579 874809.9137 565615.1795 717957.5282 727714.3711 648474.9544 657455.0394 780092.2042 763850.6057 944688.7474 837114.2151 917598.6909 PE(O-40:6)>PE(O-18:1/22:5)_feature5 PE O-18:1/22:5 126512.1586 101280.0437 80380.8479 101550.6236 94830.4645 85410.2031 99653.6325 99030.2751 97206.2573 97431.9466 184.8265 254.4307 272.2954 204.6339 265.6545 244.3896 114884.6340 116835.7440 112170.0922 115405.6054 112808.3135 116968.1499 116543.2487 122382.2648 62984.7714 65583.7744 72990.8135 77167.9872 128420.3561 119220.5172 121833.2600 137251.9471 201684.4325 110175.2082 100039.5847 103765.1011 94362.3989 104541.5845 164930.9539 166895.4094 159018.4407 261306.3441 171649.6503 96489.7111 101358.4159 140433.6524 122242.9642 132506.2182 103693.7948 84766.5162 129057.1090 128228.5598 104388.2910 95986.8598 71604.2235 91406.4300 77943.0182 82679.4700 90446.5328 141464.5052 130546.2585 115148.5940 120244.4709 85539.1392 105408.4550 126824.7383 100366.1974 104272.4751 PE(O-40:7)>PE(O-18:1/22:6)_and_PE(O-22:7/18:0)_feature9 PE O-40:7 3134650.9110 2985562.9000 2317767.5430 2958742.7100 2874075.6590 2386979.8440 2844227.2100 2755583.6700 2855216.8580 2801504.5260 358.9125 377.5737 379.7622 356.2341 404.2935 410.4604 3288015.0510 3301068.4030 3307128.5350 3244372.2600 3248239.4640 3227447.4910 3208681.2210 3238438.7220 2780504.4470 2870289.3880 2925933.2610 2980770.3640 2929032.8790 3241959.4340 2762615.1110 2988605.6900 4097990.5810 3655588.1280 3423066.4260 3115088.6960 2876957.6680 3277547.1410 3345100.3130 3249362.9910 3223634.6100 4388522.0940 3380753.8240 2983428.5110 3514252.0040 3730533.9860 3844505.8080 3671286.7400 3223486.5510 2580348.4520 3853677.9690 3802572.8100 3362539.3350 3691156.5750 3265982.8850 3998056.3890 3091572.2780 3183229.3420 2486730.0860 3488309.2390 3425198.8020 3224492.2090 3175864.8980 2947494.5960 3420765.1720 3512305.2840 3191397.7410 3577741.8670 PE(O-40:7)>PE(O-18:2/22:5)_feature4 PE O-18:2/22:5 288845.8047 285767.5074 221768.4393 274336.3089 265741.2067 299309.8453 350441.8795 324211.0307 312158.5538 327086.7172 203.5984 206.3257 208.2454 218.5152 214.1108 230.9648 305483.6514 294222.6005 301387.1471 283829.5441 298318.5403 300723.9199 298371.4083 209145.0895 266962.5636 243049.6098 252551.2428 250307.3537 238543.1962 281235.6918 237430.2451 222927.5454 316972.6615 390298.0553 355125.4233 225279.9794 292789.2664 341162.9120 300738.3263 233309.8304 219354.1600 318624.6528 261574.5395 305013.3319 337394.4322 384546.1250 341979.5937 339186.2776 270687.4769 203041.0617 312495.4061 291095.7980 248340.7528 394123.3050 304390.4395 399834.9581 223045.7077 327279.3271 204749.4259 286087.6015 270569.5445 240933.1668 258495.1643 280099.8734 261771.6955 345743.0885 221914.4554 288315.3420 PE(O-40:8)>PE(O-22:8/18:0)_and_PE(O-18:2/22:6)_feature2 PE O-40:8 2201631.7150 2164423.1480 1695819.7720 2209248.9620 2031414.7290 1530777.6910 1846145.8910 1718484.6350 1741392.4250 1757031.2650 206.5439 190.2301 186.3905 201.6007 193.9809 196.5918 2195969.3790 2173589.1900 2124549.7640 2173174.4030 2100587.1900 2172632.5940 2128491.6370 2179631.1450 1673291.1440 1710926.7120 1740324.2360 1729961.2680 1941707.8980 2142789.4260 1942483.3990 2067462.1000 2828892.1690 2334416.2150 2031171.8490 1975933.2800 1883603.3150 2134992.7140 2334421.0980 2145117.9110 2220838.3130 3268968.4790 2323775.3120 1920146.5850 2242969.7500 2380121.4570 2171462.1550 2323348.3710 2250357.7530 1827239.1990 2676037.2260 2593729.1690 2162778.0170 2242872.8220 2048543.4880 2338822.6770 1904528.5910 2012550.1660 1653102.2450 2473662.1270 2295709.5170 2163121.8790 2150737.3050 1829699.6040 1988958.4300 2144629.6670 2134956.1290 2037690.2500 PE(O-42:7)>PE(O-20:1/22:6)_feature3 PE O-20:1/22:6 45575.8479 41014.3751 32356.4493 44490.5782 42130.5813 21324.5233 30422.5726 27050.1667 28271.1111 28233.1073 146.3044 784.4341 176.9856 155.3731 832.8534 839.4453 42235.1303 42766.6432 41566.8394 42280.9179 42830.7699 42433.6342 41910.0514 42827.1766 34413.4044 32973.0763 33155.8366 35804.6459 43008.4370 43214.1274 40571.5854 46350.2190 63227.2113 46613.8522 38290.3769 33321.8077 31801.9662 33355.5942 47139.5327 44676.9673 48206.9053 67358.1225 44596.5267 32224.1059 41474.2702 41944.6996 43567.8468 40203.2898 44853.8684 34616.2656 56654.2761 56160.7061 47932.6591 42759.7796 38707.3213 41541.5055 29953.4966 36939.3345 32451.9434 51442.0258 48304.6159 44864.2401 46332.8019 30868.4865 36252.7171 36594.5811 35679.8362 40021.4898 PE(P-40:4)>PE(P-20:0/20:4)_feature4 PE P-20:0/20:4 135880.6852 126047.9829 102523.0022 133842.0077 112347.4376 86817.3617 74686.0500 99893.7573 99393.5147 91384.1196 136.4929 185.5096 292.7096 131.0503 134.7460 144.3885 118595.7721 114854.8546 117775.8635 113098.1935 115722.9802 123623.6333 118670.1341 120921.7516 109174.2828 109255.9714 112206.8606 114460.3503 124392.9917 139848.9048 134412.7531 123785.8414 167048.8361 122568.4897 104772.6553 97519.3665 90905.0376 93280.6461 124484.3407 130457.5466 127313.0327 165378.9321 128817.7552 97135.3258 113012.8553 100712.1129 111557.4833 107338.8004 110615.9109 94994.7976 148731.9770 152987.0683 130758.2718 108464.6227 99677.1207 120297.8473 85242.1356 96593.5147 103772.1629 145324.0202 134216.1713 124231.1224 124888.3646 81060.1292 107659.2359 108392.6932 100606.5642 114577.1089 PG(34:2)>PG(16:0_18:2)_feature1 PG 16:0_18:2 258729.1597 252100.8873 222986.3593 304120.3922 214060.7679 232464.8717 308068.3160 308829.1182 318537.3389 273380.7725 172.1483 164.2621 158.0001 171.1139 191.0512 167.7978 262604.7575 265643.9121 261592.7219 250532.6090 263538.5031 272585.2591 261068.4312 262763.8420 301892.9649 297078.6117 342964.2941 339813.4240 271638.7322 207905.7356 209129.8756 177548.5710 278427.4406 298917.7420 247004.8592 235339.9134 218183.3370 231601.5054 199871.7656 209530.3411 152315.7134 257103.4668 211446.7515 189130.0552 197145.3332 207374.5676 276362.2164 231907.1872 192627.8253 174382.1660 294806.2566 301797.3261 233136.6423 339545.5005 327847.3881 299395.5131 289857.4537 279382.3563 279444.8609 247458.8390 377912.6440 223778.4899 249435.8931 247180.8043 341796.4147 310868.1910 353907.5978 480509.2196 PG(36:2)>PG(18:0_18:2)_feature2 PG 18:0_18:2 232121.3824 222572.5148 203582.4344 242984.6674 200874.5150 179518.6313 241151.2922 230087.0990 227209.5303 181102.1483 185.9168 179.9803 205.7731 181.4750 202.4189 183.9736 251057.6762 208456.8285 242505.5929 219011.4333 187720.6633 207181.6349 205199.8096 210586.2193 216625.5582 234025.5734 244089.4582 238047.9586 231940.7821 193384.3319 160454.0506 149823.0246 230316.9982 245475.9307 191168.6736 191915.0099 170979.5926 187162.6274 185031.7621 195763.6222 192313.7637 297578.9691 202047.1550 148096.7184 222771.9799 209387.4090 235148.4280 219839.4036 157331.3582 184442.0813 226636.3226 315194.9562 189837.8679 232527.2504 255399.4415 316049.9490 194675.9867 238644.3236 252548.3389 295441.3280 323740.0205 217408.1458 210358.4296 220233.5810 282247.4209 279346.8201 251146.5947 313774.2145 PG(36:4)>PG(16:0_20:4)_feature3 PG 16:0_20:4 44997.7098 47427.7838 29700.8150 41923.0875 39537.8035 33222.2329 41486.4863 37375.5739 40917.6879 39594.8058 151.3631 139.6453 158.8877 155.9255 154.5639 148.0725 42478.1624 41879.2141 41207.7943 39376.3651 41248.4283 39930.6407 41879.5683 38883.1350 19331.1164 19959.6364 18281.9529 18914.6875 38030.6472 44990.9781 35175.0299 36048.2893 54315.9917 54834.1673 44563.5073 41053.3113 37666.8188 45924.9239 42468.1927 38256.9839 41106.3714 68601.4524 43104.7944 37818.1951 54482.6384 52429.4581 44251.6909 47939.5669 35240.1185 27199.4875 43517.0354 48012.8951 39542.9236 48301.5826 33947.9229 52921.9394 36063.3655 38612.6421 27118.2751 45977.1999 35637.4878 34751.4759 35172.4391 32143.3399 32184.1810 41238.9395 32407.0522 33073.4920 PG(40:6)>PG(18:0_22:6)_feature4 PG 18:0_22:6 31528.1485 22000.4116 18778.9189 25287.1866 28280.9308 14040.8878 17621.1626 17247.8774 18147.0781 18274.6019 152.6843 150.6082 147.9206 163.0610 157.2487 153.5913 32020.4560 30412.8767 30983.3643 30715.5224 30409.2487 28704.4803 28017.3905 30078.8739 7929.7803 8227.4153 7120.9945 7724.9249 30438.9941 31668.0170 29406.4450 36552.0270 55999.2634 34441.9402 29472.1304 29554.2661 26421.7541 31843.9406 36963.7839 34779.9668 42699.2876 65206.3354 36742.4474 31568.7993 37799.3728 47954.8491 38650.0926 41989.0874 39207.0913 27793.4028 38506.3632 42433.9642 36737.5335 31514.4086 25599.7797 32860.9659 27036.5922 29638.7876 17846.9618 42354.1736 27830.0586 31689.7023 29061.0021 24973.1413 26096.6617 32105.3694 24093.0171 21341.1867 PG(40:8)>PG(18:2_22:6)_feature1 PG 18:2_22:6 33069.4261 34268.9216 22739.1648 36854.7465 30518.1672 24599.2381 31264.5589 28765.8144 31089.4210 28885.7816 144.3645 161.5361 183.5001 145.2299 174.1604 195.3139 32142.5059 31643.8737 31237.3297 32678.7798 32207.5241 32297.2630 32401.4642 32970.0363 23386.8534 24359.8323 22177.0005 23149.0732 26739.6967 29201.3211 24818.3314 26879.9806 35977.6699 33352.5849 29190.9914 26449.3152 24373.6637 27814.7963 29604.8681 30297.2771 24670.7290 40415.9269 31935.1426 27705.8553 34441.2825 31731.0911 31128.7066 32088.1040 31268.6989 23959.9141 42105.6592 46477.4249 34752.7542 41769.3370 34563.6809 45507.6511 30859.9943 32014.5336 29740.3556 36082.5631 40314.4042 32787.2387 31830.8938 29265.6333 30692.2790 33295.7371 27992.2938 34187.4273 PI(34:2)>PI(16:0_18:2)_feature1 PI 16:0_18:2 43830.5513 31962.5802 21934.9588 30195.3251 33307.3757 26978.0707 32327.5604 28861.4651 41365.5769 54235.8950 166.6524 163.9706 160.1891 170.7520 163.7936 163.0355 38891.6330 36710.1042 34070.3197 34886.1599 33373.3330 33605.9202 33024.5527 33728.6847 24566.6692 23975.6518 20921.1004 21125.5835 40333.8234 27165.7800 28747.5097 26274.7113 42981.5571 42467.4113 25312.0706 28617.3218 23311.5913 34957.2222 34720.4175 29903.5211 23296.1170 63391.5044 28881.9280 25618.0136 59347.0566 39999.0385 37521.7434 33497.0230 24013.7521 18496.2378 42463.9268 42690.9671 31967.4941 47897.5918 36391.1127 41842.7317 30949.8065 32075.0831 26373.4257 29849.1224 49750.3333 26447.8687 39190.1853 38001.9202 51721.7091 35571.4192 32837.2911 51041.7071 PI(36:2)>PI(18:0_18:2)_feature2 PI 18:0_18:2 461922.7242 301129.9052 223489.5943 297453.3586 350568.9007 392469.0762 414693.6652 414096.0914 461184.8273 636550.7578 172.9326 159.2735 153.7554 168.7938 169.9016 164.6000 445466.1222 456148.5480 405956.2717 415686.4934 376562.8562 413022.1271 413798.3179 417557.5283 310514.7834 317370.1561 273225.4722 277368.5167 458599.7030 297878.8998 321715.1289 312608.5956 527395.1384 504674.7144 360896.1749 368327.2048 299336.3030 452144.5935 418226.2092 338251.8115 289607.3618 774729.0792 359129.3099 387163.1883 754211.7655 508613.0723 443665.8292 501425.1463 298204.2729 235853.8810 454311.8115 435357.1961 315182.1864 533163.4337 433441.6340 587488.2092 375811.7434 424397.4903 292814.2539 388077.3163 540754.8112 301458.2849 450011.9375 570079.6138 555796.0423 480138.6182 441243.0106 635988.2481 PI(36:3)>PI(18:1_18:2)_feature1 PI 18:1_18:2 75414.7794 61031.2178 46513.4152 61113.4390 59496.6958 53105.7115 65715.1567 63395.1638 82149.2388 101368.8658 163.5644 150.9019 171.6954 168.4945 167.0232 160.0085 66164.3939 64013.8317 64214.5336 60276.8661 61196.0815 61033.7608 58276.0359 59423.0564 51793.0291 49677.9035 44465.8199 44673.9535 68897.4994 52266.2472 49724.4664 45767.9911 78775.7405 77773.1602 54365.0541 58220.4306 42682.5645 67049.4874 63713.3998 49113.6405 41329.6584 118666.5166 53049.5827 49110.1712 110436.7717 72638.1613 69777.8292 64737.0016 42392.9535 30775.2202 71854.8741 78245.1208 51820.4420 80050.7293 57285.8247 83438.5206 54057.0987 51254.6236 42254.4491 55330.3614 81321.6030 45284.4306 68053.5552 73666.4450 75949.7290 63400.7075 48785.7505 81037.4959 PI(36:4)>PI(16:0_20:4)_feature1 PI 16:0_20:4 127753.9318 94961.1093 59672.8440 83006.3733 86164.5583 75164.4562 76874.1322 73067.6498 96658.5498 135648.2988 149.8793 143.8284 143.0795 153.6844 150.3954 142.1166 93013.8013 94211.4594 87676.2618 87255.2434 86487.8264 83899.0358 81284.6135 85796.7459 54815.1580 51693.5822 48159.7656 47182.1624 101702.3545 82729.8987 76300.9593 77488.7130 118170.8469 98091.4844 60849.7760 72381.4762 55377.9031 85540.3205 118472.8060 82031.6732 71343.6708 180910.1699 88943.1985 66096.2305 132935.2083 104452.2494 84363.7296 84655.3386 64136.4731 57660.4692 116875.7247 108270.2579 87704.6603 95444.8977 66962.4944 92612.5581 65034.4817 70898.0543 75285.3343 79861.3010 118544.9590 71314.0614 107010.4882 88141.2548 113918.9190 85927.7923 71664.1903 112917.3496 PI(38:4)>PI(18:0_20:4)_feature2 PI 18:0_20:4 2952395.3890 2348951.8260 1487647.2840 1915076.4790 2212719.0800 2243052.4130 2287095.4680 2149338.2010 2666582.5590 3463809.1550 184.9518 174.7273 177.7009 194.3815 196.1364 193.9145 2508217.6510 2434436.8700 2369636.3540 2323619.9890 2320438.4310 2242305.0410 2363381.2800 2402961.4600 2102289.2770 2124621.6320 1732487.2060 1735108.0630 2688641.1010 2217660.9290 2130337.5950 2005396.8300 3121117.0930 2664256.5810 1955440.9570 2062640.0780 1707619.9980 2430921.8600 2835658.0360 2120602.1140 2150451.3210 4442353.7470 2439008.9600 2027602.4260 3663004.3160 2733010.3690 2307590.0040 2431637.2690 1852174.3420 1560345.8050 2613179.4460 2793143.3140 2170324.7600 2884353.3860 2158841.9790 3040486.2090 2066100.0610 2258864.5220 1884593.3170 2297108.9570 2901147.7670 1837310.3640 2586748.4000 2952626.6250 2965520.8250 2500080.3510 2143885.3520 3096514.2960 PI(38:5)>PI(18:1_20:4)_feature1 PI 18:1_20:4 195522.2246 154057.7889 100164.3985 128399.8354 137491.2117 119097.0765 140872.5049 133690.1520 171033.4736 243159.0968 160.9178 161.2341 159.0546 171.3902 169.2808 167.4616 150590.1113 150136.8359 141000.1193 139597.0075 134247.6162 143356.6994 135477.3131 133175.1340 97000.7837 98788.7186 83805.7656 84252.0695 150460.2139 129858.6625 113905.0492 116709.6203 189575.5284 170527.3188 113339.4330 119201.5726 95949.0975 144484.3417 177659.2642 127026.5554 110576.5353 284463.4592 130847.7291 106186.8072 224508.5732 162119.6802 138719.9080 143059.6651 110208.6410 87480.1176 175067.7584 193314.4611 129263.9799 154588.5360 107890.4535 166445.7292 113156.4586 107686.2743 109491.4764 137372.7367 182575.4548 116664.4842 166184.5336 161413.9770 159549.5309 133931.3667 110007.6742 173936.6030 PI(40:5)>PI(18:0_22:5)_feature1 PI 18:0_22:5 109889.0109 75370.6730 51213.2147 64696.3538 96855.0531 106225.8281 105348.1039 100433.2765 123638.5987 200472.9808 190.5114 185.4770 182.7407 201.7470 200.7196 198.4458 108259.2758 108142.2932 102324.5192 97290.3085 97768.8639 94628.6723 98834.4080 98412.3976 64068.5772 65214.0963 48283.3608 48362.5125 88992.8023 86554.7197 64586.0729 73849.7627 118888.5234 135291.5510 101013.2018 111157.6086 89074.1219 123828.5761 98294.3376 69974.1190 74890.4944 175659.3993 71899.4646 115577.2198 185761.0698 161069.1255 111693.7180 126693.0849 80392.4496 52137.1889 97151.8732 97007.6067 81275.7242 148567.6011 109458.3009 160009.1403 120917.0212 122623.9778 63365.9141 92493.9775 109516.7504 76042.6231 104254.3211 146015.1385 112837.5749 114358.6149 89366.1877 125527.8440 PI(40:6)>PI(18:0_22:6)_feature2 PI 18:0_22:6 109020.1730 65565.0446 42628.7245 56629.0830 85187.2548 64485.1623 71305.5379 65770.9487 85032.0307 133383.2781 170.1541 153.6778 154.8192 169.2440 170.0542 161.9522 92142.7154 86278.3244 86643.5437 85314.6799 85524.6902 80465.2101 83038.4825 84243.4490 45482.3499 45564.7218 33437.5685 34490.2335 84765.0822 78627.1052 62542.3123 73024.5401 117664.3259 100681.3686 83828.9896 87371.3067 66714.2645 99202.4986 101049.4746 73226.6116 88410.9399 186461.5269 88088.3005 93877.0519 178048.2109 132284.0177 86288.6037 110378.7523 75479.6251 51057.0336 86043.8731 96356.5905 77609.4075 122052.1692 86200.7267 117304.9928 82438.8030 87335.1339 53051.8964 89404.4092 93375.7481 67374.4591 92311.7327 115790.6961 90407.1512 83910.7905 66815.1039 97752.5244 PS(36:1)>PS(18:0_18:1)_feature1 PS 18:0_18:1 298036.6719 213362.0428 151764.7795 225787.7567 223928.3860 201176.0110 204132.3230 210069.1593 223813.9040 246383.3071 218.3674 283.4923 281.0771 226.5840 266.7888 274.5730 232984.8368 221710.7996 219912.2068 207631.2695 211304.1598 204749.0863 214914.6684 211796.2073 194508.0217 201216.2591 161077.7721 153119.8901 243287.8059 239192.7329 212969.0851 183508.8306 314499.3052 226010.2366 188547.0754 226276.3400 149716.9182 188436.5310 300028.1154 204704.0941 216341.5742 349092.7231 260143.2028 167410.6256 295445.7878 222328.4231 182651.8345 202534.2810 170817.2974 155299.0829 224865.7996 284302.3867 186665.9879 199301.9484 171194.9142 261563.3404 164217.8783 198673.6726 184400.9656 222018.5314 262532.8034 163469.6761 253141.7068 211989.3951 246448.7349 214472.7703 187348.6459 231640.8858 PS(36:2)>PS(18:0_18:2)_feature4 PS 18:0_18:2 77236.1313 59273.5490 48762.6623 67904.4518 57546.3197 59071.2738 64249.1399 62791.2546 67813.5895 70512.3686 217.7749 214.1236 203.1694 223.8430 205.1929 223.4862 70172.1598 68508.4706 66947.6869 66962.4001 63851.5270 64360.5460 63753.0758 64682.2921 78200.3339 78383.8870 64075.0957 66006.1341 69996.6469 62089.0140 55474.4253 47438.6076 89382.2131 66992.3856 53983.7444 59522.9217 45449.3548 57015.9563 75989.1507 54241.2036 50421.1770 98429.9962 61054.8103 51141.0653 77864.2542 60945.6960 56987.5926 62138.4254 52107.3263 43867.2023 75603.5843 84084.2592 60079.5402 78557.5651 74452.1079 83733.6460 53116.6322 62853.4409 62016.8522 69781.5426 87858.3012 55324.5662 75541.7710 79630.0100 89407.2615 75393.0848 69233.5759 107926.2547 PS(40:4)>PS(18:0_22:4)_feature1 PS 18:0_22:4 196231.2807 132599.7081 101851.3371 150135.8934 157048.6845 150774.4753 143587.9226 155541.2892 174454.8354 195971.3726 238.3493 226.6826 214.9969 246.4747 241.9967 229.3274 157202.9798 162594.2622 161056.2184 147359.2384 151249.6761 153827.8544 148128.1785 151694.0809 131655.7569 137909.6492 105653.8073 109694.0648 167421.6844 149593.8235 148718.4114 133013.1852 223328.9432 178693.5861 143832.7165 163933.3553 119856.5133 159779.0174 197591.0867 154133.7013 168903.4321 295226.8682 174664.3327 138075.8878 197227.2664 183205.3314 148143.5181 163623.6895 121705.7154 106866.3170 157583.9063 176665.8126 125046.1944 142923.1801 107899.6632 163638.8649 107350.8275 138218.7654 104793.2503 156258.8164 172442.5027 123770.6896 158920.6881 164267.7026 181691.1745 167850.3586 136361.9825 173543.0060 PS(40:5)>PS(18:0_22:5)_feature2 PS 18:0_22:5 187160.9008 144605.7478 118252.9748 149928.3432 155560.6261 167438.7500 174250.5039 184444.5278 196316.5083 238696.6901 201.0376 185.1587 178.7438 196.2262 188.8096 191.3508 172737.0144 165508.5015 155500.1215 159499.4387 148385.1328 165982.0231 155117.5450 158789.5882 152133.4056 160839.5982 126466.6426 130350.8383 145812.1568 152262.2272 106770.9021 103063.2826 186148.1942 191744.7942 148081.1248 165327.1601 120515.6985 178108.9844 157073.8487 117896.3979 110875.5296 237783.1398 129019.7207 131219.7076 206061.2979 195093.3124 145762.0324 166774.5316 115442.6639 90382.2267 172543.2482 188553.3820 134989.0556 211175.7030 171203.2389 249391.3207 161337.2068 174615.4426 123653.4822 157707.6334 187126.6989 120355.1051 156760.4800 185249.7039 178975.7776 182652.5169 158790.1029 203206.9965 PS(40:5)>PS(18:0_22:5)_feature5 PS 18:0_22:5 115869.3929 82364.5564 65103.7878 56834.0567 61192.6455 66198.6523 73887.0440 72799.8175 82513.5070 95993.0356 217.2166 228.3586 222.1745 233.1313 228.4323 238.2769 86623.1664 92509.8536 86533.8617 82122.1824 89618.9134 63113.9584 86344.6532 61141.8868 49895.9565 49065.6341 42083.1530 35544.4514 116761.7656 94476.5321 101250.3446 91422.3350 161977.3100 85067.7182 61870.8153 83401.3160 57888.9662 77947.1880 136257.6149 132008.9182 129426.5441 243679.1690 136625.4061 48372.8387 83613.0396 110012.4704 77474.5764 82305.3124 77568.9846 65400.5840 101768.5275 99039.5491 87919.2932 45093.8360 49451.3086 65384.1837 53714.8814 57218.9624 55020.5110 105894.8449 120744.3947 83965.7156 112254.2387 61637.3140 92060.0473 90029.5967 71138.4710 84588.0681 PS(40:6)>PS(18:0_22:6)_feature2 PS 18:0_22:6 1355796.7670 1198182.4600 845838.0775 1125455.3070 1134406.5570 907433.2482 991486.3178 979838.2194 1113246.0980 1283622.1170 202.7544 191.0741 204.9169 213.9681 201.3849 215.4550 1228874.1980 1194079.1070 1155531.4910 1144413.3800 1154962.4180 1124949.7160 1172107.6420 1148801.0240 1019181.8220 1034145.3780 846630.6614 840482.6213 1207248.3710 1202939.4380 1041506.0490 925289.1145 1592543.9210 1293024.6810 1017467.0290 1157665.0820 868185.7245 1157397.1450 1362196.7570 1101600.1690 1113817.2650 1953185.3930 1201134.7660 1015675.8550 1481956.7910 1376458.7680 1135443.8720 1200556.8540 1136539.7760 868575.2616 1421247.1070 1528204.4160 1157970.6160 1327031.3830 1052143.4630 1393800.0190 1014509.2330 1067491.8060 950542.7757 1265932.2030 1404967.6050 1062822.5590 1308237.0330 1284851.1660 1354447.2270 1250933.7100 1052843.4710 1389766.5530 PS(40:8)>PS(20:4/20:4)_feature2 PS 20:4/20:4 36210.1589 38266.0830 28814.2506 34075.2124 25297.9346 36270.4930 45598.8042 44883.2144 40597.3672 35459.9254 156.5867 144.4644 164.3709 161.3064 159.8979 153.1824 37475.3842 35808.9962 33010.4202 32938.9325 32986.9707 33165.1634 32474.3398 33258.5277 41567.1107 40285.2302 47782.4959 45697.8540 33026.8529 34760.6732 28607.9304 27407.1074 43131.1708 41780.8748 34372.8409 32798.2590 34958.5558 35997.8064 31447.4711 27096.2569 25158.8459 35063.0502 29959.3452 26327.1157 28744.0953 29424.9423 36274.2906 33531.7585 25221.6333 22832.4621 37099.9329 41297.9489 24806.7312 38434.8376 31918.9483 41831.6236 34491.3304 31747.9908 31682.0505 34675.8642 39834.7834 29143.1545 26334.7332 28571.9118 30809.2651 30816.8482 33967.8735 35752.6419 PS(O-40:7)>PS(O-18:3/22:4)_feature1 PS O-18:3/22:4 50537.0834 44615.8180 37566.1852 39438.1056 43082.8143 47133.0186 44542.1819 44911.9705 45736.5790 46753.8967 183.4689 182.6240 183.5021 181.1315 209.8023 207.0255 44307.4949 43160.1628 48158.9830 43902.7170 41815.2019 42773.8301 41843.4594 42325.2816 29519.2676 29929.2058 28581.3093 29185.0660 47703.6991 47907.1210 45717.6197 48181.7012 49310.2001 50091.7377 44364.7833 44215.1167 45272.4933 45448.5108 59379.5794 50315.6922 51698.0392 53185.9360 55294.2324 45129.7106 45623.9402 50549.9454 42384.6442 44989.6073 40537.0404 42986.3176 41941.3975 42853.5397 37613.6007 38816.4918 32175.7281 38814.7575 37482.5404 39274.1611 31558.9308 40737.3803 30677.1282 38233.7543 38775.0124 34575.5760 35804.8016 42488.4847 38315.2687 32063.9174 PS(O-42:7)>PS(O-20:3/22:4)_feature1 PS O-20:3/22:4 59965.6232 49862.3597 35802.8407 51986.9420 46151.3011 50862.7512 56295.0505 59105.5029 54288.7787 57171.9569 160.4364 191.7274 217.7179 165.4571 491.6266 1006.2923 59595.7138 55997.9093 54237.9603 55490.5925 55424.4978 51845.3976 54476.7747 54174.8075 47735.2180 44265.7441 48077.4784 47159.0595 52664.3288 49241.3682 56338.5664 55103.6458 73300.0924 60348.1004 55643.2895 53878.3078 54484.2283 55500.4763 66036.9164 54626.9361 59913.1627 79498.2472 63299.4981 48534.3500 56202.7613 56032.7116 58544.4226 63204.5573 44771.7790 42932.7645 59217.9635 58182.7246 49297.0716 44496.0016 39247.5065 52370.2640 41644.8422 52134.5307 37818.8170 54433.9185 54887.7204 49045.1599 52896.7090 42405.3773 53543.5304 57633.4351 52232.1118 55936.3089 SM(d34:1)_M+H2CO2_feature1 SM 34:1;O2 804463.0644 814443.7583 597601.2056 806038.3790 702055.6631 731703.7676 864083.5699 785961.5099 751555.5639 722753.8168 172.3030 185.6025 182.9345 183.6588 191.0768 181.7782 782490.2061 804394.0684 784632.7967 790176.1158 774751.8447 804386.7883 766537.1034 805612.4809 636693.3754 634091.2077 638098.3848 631831.3844 771399.1115 830252.7224 735178.7252 723527.4018 993058.6633 911294.0355 776631.3592 796032.4777 731827.1017 770375.7349 839266.8327 744819.9892 760777.2240 1027289.7180 814405.4072 745766.8946 847007.3259 848093.0649 815018.8069 873665.1412 664836.2251 602998.6244 712750.2470 854265.3239 724113.2300 906787.3566 742554.0649 960659.6117 741687.8437 850627.1749 320751.1152 798695.6423 831432.1612 717990.7716 767421.1960 683995.9453 802666.3835 820304.4360 788485.6678 800292.7953 SM(d36:1)_M+H2CO2_feature1 SM 36:1;O2 650823.2663 651883.6884 506180.3230 628964.9940 565741.1110 590324.5695 651775.1001 648972.5729 641627.8119 612259.6889 210.1260 212.9408 214.9220 225.5211 220.9755 238.3698 632511.6094 622595.7207 615878.4470 605437.5005 640184.4504 634855.3126 632618.1219 622004.9694 493028.9177 507223.4961 490442.8566 519938.8345 602598.6254 627090.2161 590599.5123 563523.1070 763022.9741 675454.4642 620889.2729 603632.1581 606309.9225 611913.3240 693226.7753 609279.2678 631049.1034 769470.9158 656295.2784 578677.8666 618402.8395 706475.2149 629713.5371 690178.2163 552938.5137 526952.3969 738230.1969 710112.8090 638430.9564 578060.7873 531698.9171 690346.7895 588410.5966 635111.8350 659312.4723 625501.7533 653111.4282 589104.7990 587194.8748 542075.7156 621000.3890 630079.6644 603217.9672 615705.1324 SM(d36:2)_M+H2CO2_feature1 SM 36:2;O2 61283.2651 58413.5822 46324.6860 55867.7749 45693.1232 50058.4986 48383.0727 50605.3026 46528.0328 51017.9109 200.5282 195.4238 198.0795 212.3329 207.0679 212.1359 49029.1449 47524.7577 49916.2369 47731.8875 54528.1416 49241.9771 49951.8387 53620.5500 43017.9485 43861.8106 43085.0149 44777.7818 51792.0173 52214.2354 53515.0476 46331.7286 61905.9496 52414.3535 52778.7539 45879.9277 36685.5617 43807.2844 56457.6496 47290.3176 52847.4140 65161.7757 58178.6253 44176.8758 45596.3145 51818.2763 49834.9178 52502.2097 43742.6459 43647.0147 57343.3497 59651.2118 46529.7543 40493.8975 43841.3024 51353.6692 47098.5016 48505.3027 52690.8703 54177.5479 53325.3086 45955.9465 53300.8074 42745.3200 52821.3713 46542.6035 49477.6854 50087.7028 SM(d38:1)_M+H2CO2_feature2 SM 38:1;O2 624016.1875 608243.3266 504856.4444 592720.9448 554555.3874 494852.2379 560981.4431 545470.9085 544911.1757 520255.7167 241.3188 236.0629 244.3776 228.3751 232.1457 242.2219 594629.7937 567594.3081 582500.1615 573925.0423 589579.9243 615307.6937 595213.4576 596469.1300 414459.2107 433851.9542 448062.1215 444189.6945 555099.0360 591338.6223 543331.2301 549705.5277 755974.7696 608727.4027 526010.2623 528754.8669 524532.0103 541702.1058 645858.3930 578163.7434 537672.6271 759227.3210 601681.2222 499156.2493 522939.7019 580309.8883 564857.1478 568630.0843 551769.5192 474471.7571 725433.3769 693815.5252 589595.7381 606701.2633 607155.8154 618052.4481 518135.2879 558373.3707 575215.2216 622099.9933 669778.5598 575601.9988 583613.9875 500029.6062 611734.1851 582605.1153 540949.8347 603499.8977 SM(d39:1)_M+H2CO2_feature1 SM 39:1;O2 128083.7867 132619.0806 93709.2728 123675.5825 107511.3140 79585.9824 94833.7478 95911.5475 85516.7465 82832.3546 181.1436 257.9569 245.8183 181.7819 219.7290 1136.1727 116703.8307 114012.7687 113023.5634 116652.7962 117749.6621 112974.6489 117214.3942 121216.9111 65840.7838 67083.0976 69870.4355 72055.3084 110161.0039 126954.1976 120910.7812 129238.9023 162948.9888 108571.5533 93773.6933 92679.0042 93311.0953 89593.9271 124739.4832 124193.5097 123595.0912 182189.4206 123994.0761 88625.6610 99154.9912 105811.6954 103764.4667 108179.7705 115355.9577 101092.6578 165653.8575 157357.6613 127538.3782 121774.4976 114153.4962 116364.2204 91211.2272 98218.6817 110734.6884 131771.1808 149365.7841 130539.6539 134521.9646 91725.9641 117906.4146 107920.3359 104939.7931 117656.6753 SM(d40:0-OH)_M+H2CO2_feature1 SM 40:0;O3 43591.6587 44230.4305 40575.6441 49999.9278 44953.0624 43797.2822 49766.8170 52694.0189 37674.7223 37842.1955 175.3067 256.1599 263.1263 171.1072 182.7467 181.6318 59696.0122 56098.3078 41073.5606 39789.0255 48707.2991 47402.5372 46397.0573 51543.1725 46147.0183 40737.9771 50503.0641 39987.1274 51810.1860 49935.2363 50420.2013 38661.4630 63166.0260 55617.3018 52016.5006 45939.6321 44794.9804 42685.6842 44189.0147 48654.3218 51825.6797 65752.5907 53327.9578 47201.4954 49501.1866 50164.7969 51740.3683 42664.9084 48508.7615 43422.5255 62361.4010 42409.3107 48091.1873 52740.2507 46231.5717 55265.9846 45970.2372 54833.4597 52915.2683 57275.7850 55593.3313 48230.4733 55935.9712 44547.6362 48088.7632 38433.9019 49634.5439 53855.3030 SM(d40:1)_M+H2CO2_feature2 SM 40:1;O2 965361.4157 938924.9042 753427.4830 958624.0444 874521.6706 714862.4769 902350.0327 795183.9573 824401.4744 775003.4101 147.2621 147.7541 141.2143 153.2677 144.1435 156.1321 974759.6942 920607.2122 948529.8003 943049.6908 987334.2275 948711.1384 979939.9567 935592.8554 639597.1168 651007.6572 663724.2295 693462.4180 935368.9459 952613.4126 854702.1271 933899.7960 1196763.8400 996210.2597 895596.7950 828804.5238 824818.4945 878953.7456 1070703.6230 966894.6556 963795.7306 1336707.5800 976401.4407 838636.8764 990776.0276 968620.1524 934151.0145 932959.4527 939613.8711 742697.9292 1118339.2600 1170009.1520 1012067.9840 1091427.4420 973113.6369 1112270.9940 885250.4035 962658.1606 870926.2375 1046570.7900 1012212.4060 879698.5951 948242.0553 763028.0909 912028.4943 920286.6258 903856.4340 948244.6700 SM(d40:2)_M+H2CO2_feature1 SM 40:2;O2 32380.6149 39059.3134 28134.6422 48436.8311 37694.8333 31862.5305 28976.9011 25977.6938 24940.9414 38770.8505 245.4267 268.9775 281.1202 226.5578 238.6020 236.8133 33952.5851 29983.0844 34741.3964 47114.1998 47481.9183 47414.3307 35429.8085 47873.5293 31687.4242 26335.8714 34081.8274 30910.8132 30230.8183 44737.7041 45633.8551 47009.1255 65274.7084 40293.1634 45761.9179 46682.7726 31725.9232 52054.4611 35094.3494 40468.1957 45684.1381 47111.3765 44102.7689 41807.9671 58668.3792 51938.8678 53580.1227 51945.0481 46544.7739 27457.8964 39064.8497 36264.0339 32578.5215 45795.0605 33764.4321 51692.4948 39215.2006 46017.6154 51782.9047 55895.5480 47937.8528 32357.1936 35820.3533 38917.1561 30077.7535 30910.7997 31692.1142 28653.8793 SM(d40:2)_M+H2CO2_feature2 SM 40:2;O2 172452.8329 161005.3547 125033.9690 164467.1356 137877.5557 113169.7394 139152.8380 128002.0595 126424.0479 127167.6641 218.7831 299.0008 219.8204 240.4808 312.1908 360.4627 149154.3353 154885.3735 154010.3393 155692.3950 149739.2039 155504.7013 154734.2122 154768.1522 91527.8933 96752.3274 98136.7068 105593.1230 148849.7736 169240.7686 143982.7455 154479.8785 217075.1153 164547.9023 145277.7435 131840.8945 121703.2705 126717.7938 175890.6193 148044.2108 149525.2364 231302.7935 168510.3040 121953.4730 138211.4978 141975.1763 149102.7579 149161.5681 144273.0420 119678.9026 191810.7343 191157.8808 154916.3719 183559.1598 157449.6676 168048.4016 133107.9236 139467.7951 152460.5223 186247.3006 191035.9401 150506.3192 157678.8279 111161.4884 139609.2263 128390.9496 129789.6783 145059.1076 SM(d41:2)_M+H2CO2_feature2and3 SM 41:2;O2 121014.2461 125014.5091 88111.2790 121955.0234 103236.0954 76793.2254 88303.4567 92421.0572 82751.7166 77006.1428 174.9853 1016.0325 1127.1993 197.9398 864.1438 284.3650 107801.7366 109287.4141 104663.3883 112198.8578 108910.6325 112977.9819 111375.9767 112023.0834 67207.3184 63684.5565 64675.6689 67634.6058 111593.2327 112191.1144 108705.5860 117318.9091 148801.5317 99854.4000 93025.0152 79827.2704 79530.1813 81139.0743 119448.2364 111089.6077 119259.2527 164224.6985 116207.2420 79267.5905 93915.7087 93448.1700 91951.3768 100500.1368 104996.5832 95428.6997 150438.1099 137825.4265 115029.4127 110731.7487 87193.0278 102602.4364 87320.2404 90525.3703 113682.4496 133105.3173 133588.9292 121441.9285 122238.2436 78991.1788 97781.1744 91413.9531 90584.3504 99242.4052 SM(d42:1)_M+H2CO2_feature2 SM 42:1;O2 846847.5807 798466.4212 647571.6688 818160.4439 717953.1618 668611.5748 773007.9335 796749.8913 718728.6198 737929.8597 164.2603 240.0188 246.5462 160.3254 171.2315 170.1869 834273.5993 820464.2827 825750.7923 840981.7616 818250.9328 881340.5355 877536.1534 905222.9562 597094.0491 629940.2630 600995.2748 614613.4417 777601.4802 820538.9575 787304.2240 775312.5269 988321.4213 853487.0950 761449.7246 748229.3923 726345.4287 806591.8463 930426.6983 757811.1351 778824.6485 1016259.6140 847649.2526 709273.2806 800913.6163 858163.2256 812852.4620 876464.4653 746447.9771 647314.2815 1020485.9390 917813.7409 809229.1255 885562.8537 726895.5120 847737.3636 733010.5503 788754.3355 840628.1104 914630.1024 889411.3465 750986.2682 784141.3314 677508.9672 768810.1805 826772.1771 757846.5649 846785.0191 SM(d42:2)_M+H2CO2_feature1and2 SM 42:2;O2 141790.6035 131630.8224 96082.8930 134245.8612 110944.4621 102109.5397 124700.5783 119179.7847 107909.6556 110893.5103 163.2549 155.3576 156.9891 164.8961 155.1754 164.1051 126879.9230 132964.0906 130734.7429 129693.6403 130104.5207 213722.5724 140168.2892 142976.5900 92036.7306 94109.8021 96153.8458 100375.3188 123746.1755 131536.5846 117212.3716 121916.7700 168181.7540 130802.3417 127503.1002 111009.0397 110018.0397 121691.1488 146541.1421 117836.5530 125741.7138 174067.9724 135036.7759 103274.5649 123064.0238 122837.7277 127350.9362 130171.2089 110456.0981 98974.9759 153024.9794 158445.4994 119960.4376 134888.1481 117576.3215 133387.7172 113183.4443 125930.3237 130117.5637 155077.2398 143832.8735 130317.0572 134196.1544 101001.0678 113338.5876 117707.4802 113806.7626 114803.7915 SM(d42:2)_M+H2CO2_feature2 SM 42:2;O2 492483.3715 450282.9525 375958.8991 513855.0670 425135.5907 413415.5568 484093.5164 458188.5697 425862.7262 422802.6698 173.0643 235.2144 371.1373 171.8236 170.8494 183.0755 490805.2334 468497.1063 476013.1756 480451.6405 503402.1108 512908.1197 506004.1549 507954.6670 369199.6599 375144.7174 383360.6963 380679.3407 468373.4740 455312.5773 440181.0071 433505.3084 582799.5408 520147.0358 452018.1148 437366.0353 407502.9960 493311.9177 550224.8627 417803.1609 470902.7363 612741.8113 475142.5702 428979.7454 512421.4483 502054.5488 462795.8484 513366.2930 443287.0105 382439.3478 565041.7988 555502.8355 454643.8304 533518.4959 469000.0422 568133.5944 450321.6429 514309.7389 499209.9018 536150.2830 521655.7221 446984.3972 487081.2178 402819.8635 474531.6026 486987.1641 466275.3258 489040.2147 SM(d42:3)_M+H2CO2_feature1 SM 42:3;O2 107469.9495 95737.0980 77575.9727 102410.5748 83894.6111 86573.8552 90295.4247 92858.3270 87294.6707 84232.9142 254.1016 242.2452 587.0734 252.4749 246.9768 266.8471 97372.7852 92434.0688 92575.7434 94742.4883 98823.6150 102080.9470 102067.8193 98595.1869 77943.8753 80199.3549 74943.4229 80376.7623 91295.5377 94067.5526 85688.9923 84751.5729 125751.1250 102715.7986 91737.8356 88632.5444 80847.4575 94233.4380 109631.5949 86230.5695 94639.0608 132172.6382 95410.8550 80416.3081 100613.2100 98385.3963 93764.9057 107349.5719 87387.0481 79748.0530 115869.9704 110994.2198 89305.5163 105640.7619 89106.9639 108533.8503 87893.6712 99204.2407 101564.7479 113177.7211 102393.2829 87441.0042 100773.0063 76734.2607 90883.4053 93497.4006 91267.4607 94663.1224 SM(d43:1)_M+H2CO2_feature2 SM 43:1;O2 35806.4882 29526.7859 21530.3243 31122.5718 26064.5968 12116.6781 31376.4825 31057.5116 23138.0723 38008.4518 210.9722 196.3723 209.1307 193.3960 218.8444 202.5036 21388.3969 26139.5355 23921.2033 16563.2447 23498.9161 15251.8484 29518.7551 27485.4928 12109.6863 20386.4789 22396.7421 20535.8609 27435.1277 32198.3443 20370.1515 30033.2189 43053.2500 60214.9579 40733.3825 28509.0789 31917.5196 45795.9303 33970.9626 28585.5514 31265.1218 50192.0447 27812.1223 27983.6093 48418.8264 35012.9184 30810.4539 49579.0146 28309.3961 19440.6593 38321.7468 35863.1465 25436.2695 34909.7292 26105.0006 50859.9353 28180.1066 30684.2730 27745.8941 23973.0700 23826.1641 27131.7708 26763.4718 21726.1033 29210.2008 30361.6140 42353.5429 29134.2052