Mercurial > repos > recetox > mfassignr_histnoise
view test-data/mfassigncho/unambig.tabular @ 6:9654573e6889 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/mfassignr commit 7d98b78ae27b24ee581d40ff0b624d7ecb288030
| author | recetox |
|---|---|
| date | Fri, 01 Nov 2024 08:18:56 +0000 |
| parents | faf7108f3b48 |
| children |
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"abundance" "exp_mass" "RT" "formula" "class" "group" "C" "H" "O" "N" "S" "P" "E" "S34" "N15" "D" "Cl" "Fl" "Cl37" "Br" "Br81" "I" "M" "NH4" "POE" "NOE" "Z" "neutral_mass" "theor_mass" "err_ppm" "AE_ppm" "NM" "KM" "KMD" "DBE" "O_C" "H_C" "DBEO" "max_LA" "actual_LA" "rule_13" "max_H" "H_test" "C13_mass" "C13_abund" "C13_RT" "C13_mass2" "C13_abund2" "C13_RT2" "S34_mass" "S34_abund" "S34_RT" "tag" 21010220.7087587 111.043788975043 170.235668271814 "C6H6O2" "O2" "CHO" 6 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 110.036512522883 111.04405588816 -2.42567772171828 2.43 111 110.919796488254 0.0802035117456654 4 0.333333333333333 1 2 8.46436764892308 8 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 34089624.9593056 113.059668300037 175.588810777774 "C6H8O2" "O2" "CHO" 6 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 112.052391847877 113.05970595196 -0.336020698653698 0.34 113 112.933424864385 0.0665751356149684 3 0.333333333333333 1.33333333333333 1 8.61941765383077 8 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 109164662.210703 113.059750299613 129.616524856628 "C6H8O2" "O2" "CHO" 6 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 112.052473847453 113.05970595196 0.395775760048756 0.4 113 112.9335067724 0.0664932276004322 3 0.333333333333333 1.33333333333333 1 8.61941765383077 8 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 95204343.6149802 115.038996485973 126.124561596817 "C5H6O3" "O3" "CHO" 5 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.031720033813 115.03897051046 0.227791995104014 0.23 115 114.910542914786 0.0894570852138941 3 0.6 1.2 0 8.77166877371538 8 0.9 12 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 97316198.4500411 115.054231533359 486.860812934674 "C9H6" "" "CH" 9 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.046955081199 115.05422664356 0.0428753139246947 0.04 115 114.925760950582 0.0742390494179119 7 0 0.666666666666667 7 8.77284232241538 9 1 20 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 23920192.6144326 115.075265540226 167.40968733339 "C6H10O2" "O2" "CHO" 6 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.067989088066 115.07535601576 -0.793171990951019 0.79 115 114.946771470689 0.0532285293108856 2 0.333333333333333 1.66666666666667 0 8.77446765873846 8 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 75254335.0387775 115.075431411708 255.255342064005 "C6H10O2" "O2" "CHO" 6 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 114.068154959548 115.07535601576 0.660972801872154 0.66 115 114.946937156958 0.0530628430424684 2 0.333333333333333 1.66666666666667 0 8.77446765873846 8 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 106351841.6822 117.054617173705 604.088170928428 "C5H8O3" "O3" "CHO" 5 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.047340721545 117.05462057426 -0.0293031702982305 0.03 117 116.923912942451 0.0760870575485342 2 0.6 1.6 -1 8.92671877862308 8 0.9 12 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 63116320.3841112 117.069572629504 386.001176 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062296177344 117.06987670736 -2.61995381804255 2.62 117 116.938851698855 0.0611483011450815 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 59916324.7610906 117.069742846604 448.183657284805 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062466394444 117.06987670736 -1.15335095102569 1.15 117 116.939021725889 0.0609782741110223 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 65132525.6124874 117.070083035453 525.247553400879 "C9H8" "" "CH" 9 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 116.062806583293 117.06987670736 1.77772793088697 1.78 117 116.93936153488 0.0606384651199363 6 0 0.888888888888889 6 8.92789232732308 9 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 31036054.9520427 119.049041072813 745.850153780004 "C8H6O" "O" "CHO" 8 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 118.041764620653 119.04914126586 -0.848793198965757 0.85 119 118.916109850016 0.0838901499836311 6 0.125 0.75 5 9.08014344720769 9 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 331652044.4 119.085478343665 445.799815387253 "C9H10" "" "CH" 9 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 118.078201891505 119.08552677116 -0.410130694969878 0.41 119 118.952506434686 0.047493565313772 5 0 1.11111111111111 5 9.08294233223077 9 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 125729706.646371 277.106569324075 385.925499370852 "C15H16O5" "O5" "CHO" 15 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.099292871915 277.10705007406 -1.74122135555312 1.74 277 276.797149653213 0.202850346787386 8 0.333333333333333 1.06666666666667 3 21.2384441247615 20 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 121370800.336108 277.128852366504 167.810945093411 "C12H20O7" "O7" "CHO" 12 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.121575914344 277.12817944626 2.43704332702007 2.44 277 276.819407814197 0.180592185802595 3 0.583333333333333 1.66666666666667 -4 21.2400694610846 19 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 159255787.240375 369.190017637275 557.286159347641 "C19H28O7" "O7" "CHO" 19 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.182741185115 369.19077970146 -2.0697987703868 2.07 369 368.777776765391 0.222223234609203 6 0.368421052631579 1.47368421052632 -1 28.3218079422538 26 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 83158771.0636087 277.16414514188 409.893876581655 "C13H24O6" "O6" "CHO" 13 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.15686868972 277.16456495156 -1.52018554527669 1.52 277 276.854661181345 0.145338818654864 2 0.461538461538462 1.84615384615385 -4 21.2428683461077 19 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 185906935.763132 277.179008477005 696.220139675808 "C17H24O3" "O3" "CHO" 17 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.171732024845 277.17982108466 -2.94239982127159 2.94 277 276.869507919937 0.130492080062652 6 0.176470588235294 1.41176470588235 3 21.2440418948077 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 54552392.0581973 277.1796277182 699.354094300161 "C17H24O3" "O3" "CHO" 17 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.17235126604 277.17982108466 -0.70016588955982 0.7 277 276.870126469682 0.129873530317923 6 0.176470588235294 1.41176470588235 3 21.2440418948077 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 20154749.1667475 371.169340165239 625.9421674 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162063713079 371.17004425996 -1.90212555521263 1.9 371 370.754889164138 0.245110835862363 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 144603757.515597 123.044127955122 250.51457571322 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.036851502962 123.04405588816 0.590534425490025 0.59 123 122.906735782622 0.0932642173778788 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 220145401.346585 123.044311353059 309.739054082458 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.037034900899 123.04405588816 2.09333911796511 2.09 123 122.906918975775 0.0930810242246451 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 22600448.3130038 123.044312115776 504.432808814696 "C7H6O2" "O2" "CHO" 7 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.037035663616 123.04405588816 2.09958898623494 2.1 123 122.906919737641 0.0930802623593081 5 0.285714285714286 0.857142857142857 3 9.387444572 9 1 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 127628556.180105 123.08040073282 447.129013430195 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.07312428066 123.08044139346 -0.33308429066689 0.33 123 122.942968057813 0.0570319421874927 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 104471043.938755 123.080583711079 363.036453996828 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.073307258919 123.08044139346 1.16583733324 1.17 123 122.943150831756 0.0568491682436445 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 44809816.961203 123.080584214953 519.229828471245 "C8H10O" "O" "CHO" 8 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.073307762793 123.08044139346 1.16996496300141 1.17 123 122.943151335068 0.056848664932275 4 0.125 1.25 3 9.39024345702308 9 1 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 234383113.187024 123.116871592357 558.931056651587 "C9H14" "" "CH" 9 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 122.109595140197 123.11682689876 0.366012162707924 0.37 123 122.979398193662 0.020601806338064 3 0 1.55555555555556 3 9.39304234204615 9 1 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 143247458.216515 125.023382532151 331.730487472646 "C6H4O3" "O3" "CHO" 6 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.016106079991 125.02332044666 0.500624418650638 0.5 125 124.883780306309 0.116219693691406 5 0.5 0.666666666666667 2 9.53969569188462 9 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 45273253.424549 125.059595214589 335.952980559513 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052318762429 125.05970595196 -0.892666675701787 0.89 125 124.919952553342 0.080047446658142 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 21273474.6976777 125.059596220818 545.163897638413 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052319768658 125.05970595196 -0.884555340912615 0.88 125 124.919953558447 0.0800464415527102 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 42725084.1665631 125.059782634153 277.144304693799 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052506181993 125.05970595196 0.618143037631748 0.62 125 124.920139763631 0.0798602363685035 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 54970915.195144 125.059782634211 235.892572801366 "C7H8O2" "O2" "CHO" 7 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.052506182051 125.05970595196 0.618143505245623 0.62 125 124.920139763689 0.0798602363105516 4 0.285714285714286 1.14285714285714 2 9.54249457690769 9 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 151948609.152091 125.096198635223 488.211535098533 "C8H12O" "O" "CHO" 8 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 124.088922183063 125.09609145726 0.863719025976379 0.86 125 124.956515102269 0.0434848977306075 3 0.125 1.5 2 9.54529346193077 9 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 239294409.157566 211.096070564606 413.48871691023 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.088794112446 211.09648538796 -1.9745144225551 1.97 211 210.860358806369 0.139641193631121 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 56585578.9159772 279.23135454172 666.822617275405 "C18H30O2" "O2" "CHO" 18 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.22407808956 279.23185665376 -1.80470376036861 1.8 279 278.919562316702 0.080437683298328 4 0.111111111111111 1.66666666666667 2 21.4018907847385 20 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 46622599.9034532 279.231355640483 787.286394657129 "C18H30O2" "O2" "CHO" 18 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.224079188323 279.23185665376 -1.80075455158831 1.8 279 278.919563414238 0.080436585762186 4 0.111111111111111 1.66666666666667 2 21.4018907847385 20 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 22919658.559573 211.096894516666 555.109119482139 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089618064506 211.09648538796 1.94740087475807 1.95 211 210.861181838397 0.138818161603353 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 37977965.0602011 127.075190047638 343.491111578588 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.067913595478 127.07535601576 -1.3164977294485 1.32 127 126.933296755194 0.0667032448062059 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 314289366.585067 127.075382018668 228.285989245097 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.068105566508 127.07535601576 0.206260797447328 0.21 127 126.933488511867 0.0665114881327753 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 123543197.168938 127.075574244373 277.884007659833 "C7H10O2" "O2" "CHO" 7 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.068297792213 127.07535601576 1.73103481855038 1.73 127 126.933680522931 0.066319477068717 3 0.285714285714286 1.42857142857143 1 9.69754458181539 9 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 95215659.3177834 129.054679883577 153.543385978679 "C6H8O3" "O3" "CHO" 6 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.047403431417 129.05462057426 0.463182504449292 0.46 129 128.910576275098 0.0894237249019625 3 0.5 1.33333333333333 0 9.8497957017 9 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 58301382.5652215 129.054876865156 197.518928407276 "C6H8O3" "O3" "CHO" 6 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.047600412996 129.05462057426 2.00152830023996 2 129 128.910773036726 0.0892269632743705 3 0.5 1.33333333333333 0 9.8497957017 9 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 65039733.0336424 129.09108390255 412.019847053085 "C7H12O2" "O2" "CHO" 7 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 128.08380745039 129.09100607956 0.607594289572747 0.61 129 128.946939645018 0.053060354981767 2 0.285714285714286 1.71428571428571 0 9.85259458672308 9 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 26069409.48 211.168938636002 741.301454011488 "C13H22O2" "O2" "CHO" 13 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.161662183842 211.16925639856 -1.5119910772985 1.51 211 210.933145512625 0.0668544873746271 3 0.153846153846154 1.69230769230769 1 16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 75613886.4622931 211.169071837655 333.963446614896 "C13H22O2" "O2" "CHO" 13 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.161795385495 211.16925639856 -0.878184851217324 0.88 211 210.933278565544 0.0667214344557863 3 0.153846153846154 1.69230769230769 1 16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 106376872.599584 131.070314874347 168.386514376759 "C6H10O3" "O3" "CHO" 6 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.063038422187 131.07027063806 0.340114205531027 0.34 131 130.923960589831 0.0760394101694999 2 0.5 1.66666666666667 -1 10.0048457066077 9 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 137227395.328169 133.064927298151 439.812834875307 "C9H8O" "O" "CHO" 9 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 132.057650845991 133.06479132966 1.02961464282799 1.03 133 132.916345811583 0.0836541884169719 6 0.111111111111111 0.888888888888889 5 10.1582703751923 10 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 250396932.561756 135.044116878167 415.727885500646 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.036840426007 135.04405588816 0.455024206826155 0.46 135 134.893325410833 0.106674589167284 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 1624879837.86781 135.044203360548 333.703943327664 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.036926908388 135.04405588816 1.10023701246856 1.1 135 134.893411796647 0.106588203353255 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 52820365.8502932 135.044327465856 435.076729817868 "C8H6O2" "O2" "CHO" 8 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.037051013696 135.04405588816 2.0261389962216 2.03 135 134.893535763378 0.106464236622372 6 0.25 0.75 4 10.3105214950769 10 1 18 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 381343686.325133 135.080555334188 427.44608580809 "C9H10O" "O" "CHO" 9 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 134.073278882028 135.08044139346 0.849839199498983 0.85 135 134.929723179348 0.0702768206517703 5 0.111111111111111 1.11111111111111 4 10.3133203801 10 1 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 172191863.399496 383.206291770274 603.837019205756 "C20H30O7" "O7" "CHO" 20 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 382.199015318114 383.20642976526 -0.361055315357994 0.36 383 382.778400201477 0.221599798522675 6 0.35 1.5 -1 29.3999348702385 27 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 137000821.355081 385.111863943504 439.845200745582 "C17H20O10" "O10" "CHO" 17 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.104587491344 385.11292331316 -2.75802396141578 2.76 385 384.681844595795 0.318155404204902 8 0.588235294117647 1.17647058823529 -2 29.5465882200769 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 121486409.847979 137.096008386905 533.108751070258 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088731934745 137.09609145726 -0.610413175452972 0.61 137 136.942925759181 0.0570742408186788 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 26683353.6318598 137.096008386934 581.90835682093 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088731934774 137.09609145726 -0.610412962429007 0.61 137 136.94292575921 0.0570742407897171 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 119118279.112019 137.0962229778 398.294593659563 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.08894652564 137.09609145726 0.966430730538419 0.97 137 136.943140110462 0.0568598895377761 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 147335204.644783 137.096223261009 413.032024460159 "C9H12O" "O" "CHO" 9 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.088946808849 137.09609145726 0.968511786415546 0.97 137 136.943140393355 0.0568596066450198 4 0.111111111111111 1.33333333333333 3 10.4683703850077 10 1 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 58522434.5701136 137.132634373636 519.204634344393 "C10H16" "" "CH" 10 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.125357921476 137.13247696256 1.15636850037891 1.16 137 136.979510849008 0.0204891509916649 3 0 1.6 3 10.4711692700308 10 1 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 93642373.9822843 139.03868912953 198.160451758098 "C7H6O3" "O3" "CHO" 7 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.03141267737 139.03897051046 -2.03852821990846 2.04 139 138.883437287134 0.116562712865971 5 0.428571428571429 0.857142857142857 2 10.6178226198692 10 0.9 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 27703950.87 139.075436413401 195.286928377435 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068159961241 139.07535601576 0.582303994073164 0.58 139 138.92014353866 0.0798564613404267 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 141237185.8 139.075437251552 369.427937860279 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068160799392 139.07535601576 0.588374550011598 0.59 139 138.920144375875 0.0798556241253436 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 57752563.91 139.075438077895 566.652842430422 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068161625735 139.07535601576 0.594359583171058 0.59 139 138.920145201295 0.0798547987050142 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 192387836.729245 139.075657338995 390.306397043681 "C8H10O2" "O2" "CHO" 8 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.068380886835 139.07535601576 2.18242028375673 2.18 139 138.920364217566 0.0796357824339395 4 0.25 1.25 2 10.6206215048923 10 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 127495826.297079 139.111759045347 446.8843171 "C9H14O" "O" "CHO" 9 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.104482593187 139.11174152106 0.126891514740091 0.13 139 138.95642561243 0.0435743875697767 3 0.111111111111111 1.55555555555556 2 10.6234203899154 10 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 134673995.976467 139.111759327331 506.132405282668 "C9H14O" "O" "CHO" 9 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.104482875171 139.11174152106 0.128933330899438 0.13 139 138.956425894099 0.0435741059006318 3 0.111111111111111 1.55555555555556 2 10.6234203899154 10 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 111417571.230536 139.148095860121 677.7778826 "C10H18" "" "CH" 10 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 138.140819407961 139.14812702636 -0.225612090017499 0.23 139 138.992721853192 0.00727814680774941 2 0 1.8 2 10.6262192749385 10 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 52646876.1278685 141.018241488543 699.681460255621 "C6H4O4" "O4" "CHO" 6 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.010965036383 141.01823506896 0.0458505732061958 0.05 141 140.860779260298 0.139220739701557 5 0.666666666666667 0.666666666666667 1 10.7700737397538 10 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 221169424.479233 141.018241488616 679.2248903 "C6H4O4" "O4" "CHO" 6 4 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.010965036456 141.01823506896 0.0458510947036953 0.05 141 140.860779260371 0.139220739628627 5 0.666666666666667 0.666666666666667 1 10.7700737397538 10 0.9 14 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 56302298.7856748 141.054554284737 141.519088135316 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047277832577 141.05462057426 -0.47333674743647 0.47 141 140.8970515093 0.102948490700186 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 69187269.1624679 141.054650141006 165.984393820422 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047373688846 141.05462057426 0.21111960352537 0.21 141 140.897147258535 0.102852741465171 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 41752642.368741 141.054650141064 182.696103294791 "C7H8O3" "O3" "CHO" 7 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.047373688904 141.05462057426 0.211120017733043 0.21 141 140.897147258593 0.102852741407219 4 0.428571428571429 1.14285714285714 1 10.7728726247769 10 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 51943639.8174782 141.069714774956 563.513423650856 "C11H8" "" "CH" 11 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.062438322796 141.06987670736 -1.156144402105 1.16 141 140.91219507118 0.0878049288200202 8 0 0.727272727272727 8 10.7740461734769 11 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 309797966.080234 141.09107540126 342.171720286004 "C8H12O2" "O2" "CHO" 8 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.0837989491 141.09100607956 0.494858795453523 0.49 141 140.933531846018 0.0664681539821572 3 0.25 1.5 1 10.7756715098 10 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 48777044.0862291 141.127515919829 540.491333649987 "C9H16O" "O" "CHO" 9 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 140.120239467669 141.12739158486 0.88734482237398 0.89 141 140.969931674778 0.0300683252217482 2 0.111111111111111 1.77777777777778 1 10.7784703948231 10 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 54276603.4583295 143.033758803031 176.179689912305 "C6H6O4" "O4" "CHO" 6 6 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.026482350871 143.03388513276 -0.889480094898184 0.89 143 142.874046030147 0.125953969852702 4 0.666666666666667 1 0 10.9251237446615 10 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 47817436.5269185 143.070445649753 213.692446854275 "C7H10O3" "O3" "CHO" 7 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.063169197593 143.07027063806 1.23192868339415 1.23 143 142.910691912009 0.0893080879914976 3 0.428571428571429 1.42857142857143 0 10.9279226296846 10 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 58468031.99 143.07067556283 264.175112487023 "C7H10O3" "O3" "CHO" 7 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.06339911067 143.07027063806 2.85031030171018 2.85 143 142.910921568362 0.0890784316375175 3 0.428571428571429 1.42857142857143 0 10.9279226296846 10 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 31398572.9369873 143.106277647876 580.655545962467 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099001195716 143.10665614336 -2.66360411273216 2.66 143 142.946483899802 0.0535161001977258 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 33159113.7737734 143.106506817917 431.004966761546 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099230365757 143.10665614336 -1.05085328484991 1.05 143 142.94671281395 0.0532871860500279 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 51120590.401711 143.106736833058 501.8730638 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099460380898 143.10665614336 0.567839580663789 0.57 143 142.946942572254 0.0530574277459834 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 28902133.6749628 143.106747317844 299.826531825435 "C8H14O2" "O2" "CHO" 8 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 142.099470865684 143.10665614336 0.641624373706377 0.64 143 142.946953045333 0.0530469546673942 2 0.25 1.75 0 10.9307215147077 10 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 72206024.2019475 145.049414812923 144.940445764739 "C6H8O4" "O4" "CHO" 6 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.042138360763 145.04953519656 -0.835752914754815 0.84 145 144.887451340532 0.112548659468388 3 0.666666666666667 1.33333333333333 -1 11.0801737495692 10 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 28317215.6437765 145.0495582 162.029785353233 "C6H8O4" "O4" "CHO" 6 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.04228174784 145.04953519656 0.159699219848826 0.16 145 144.887594567501 0.112405432498662 3 0.666666666666667 1.33333333333333 -1 11.0801737495692 10 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 22516500.1450622 145.0647978 402.155821632222 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.05752134784 145.06479132966 0.0449149751889663 0.04 145 144.902817150828 0.0971828491721851 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 119032218.236839 145.064798137177 435.122801061307 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.057521685017 145.06479132966 0.0472555470669341 0.05 145 144.902817487628 0.0971825123716599 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 522190848.976893 145.064798431228 520.943526484276 "C10H8O" "O" "CHO" 10 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.057521979068 145.06479132966 0.0492967524676083 0.05 145 144.902817781351 0.0971822186490101 7 0.1 0.8 6 11.0813472982692 11 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 61018746.2410981 219.122487266959 417.709565577367 "C10H18O5" "O5" "CHO" 10 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.115210814799 219.12270013786 -0.975956239628398 0.98 219 218.877813140127 0.122186859872642 2 0.5 1.8 -3 16.7781095142846 15 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 51354521.4691097 293.174502911953 618.809697821218 "C17H24O4" "O4" "CHO" 17 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.167226459793 293.17473570696 -0.796786860047939 0.8 293 292.847141642902 0.152858357097784 6 0.235294117647059 1.41176470588235 2 22.4744199426769 21 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 58819584.3255162 145.101146559638 594.702052264201 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.093870107478 145.10117683496 -0.210108327073634 0.21 145 144.939125323116 0.0608746768839126 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 47590896.2262216 145.101147975532 887.787317180424 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.093871523372 145.10117683496 -0.20028213340544 0.2 145 144.939126737429 0.0608732625709081 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 135017622.482129 145.101380561463 476.172319403296 "C11H12" "" "CH" 11 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.094104109303 145.10117683496 1.41384343420507 1.41 145 144.939359063653 0.060640936347454 6 0 1.09090909090909 6 11.0841461832923 11 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 25982902.0733458 221.044088666964 436.176308227036 "C11H8O5" "O5" "CHO" 11 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.036812214804 221.04444981886 -1.64132488732402 1.64 221 220.797268862842 0.202731137157684 8 0.454545454545455 0.727272727272727 3 16.9259364128231 16 0.9 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 23298518.2055736 221.05908160587 192.766480173336 "C15H8O2" "O2" "CHO" 15 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.05180515371 221.05970595196 -2.83726865848928 2.84 221 220.812245060499 0.187754939501218 12 0.133333333333333 0.533333333333333 10 16.9271099615231 17 1 32 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" 44732960.7208493 221.080695673592 352.395085162552 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073419221432 221.08083532416 -0.634563540186163 0.63 221 220.83383499376 0.166165006240306 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 100175439.164878 221.080695673679 395.933412383146 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073419221519 221.08083532416 -0.634563144868509 0.63 221 220.833834993847 0.16616500615342 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 44752165.3660939 221.080696987634 547.265458410031 "C12H12O4" "O4" "CHO" 12 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.073420535474 221.08083532416 -0.6285926108478 0.63 221 220.833836306334 0.166163693665567 7 0.333333333333333 1 3 16.9287352978462 16 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 330206544.296487 147.116706878527 527.152250884147 "C11H14" "" "CH" 11 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.109430426367 147.11682689876 -0.821440701315792 0.82 147 146.952435049347 0.0475649506531681 5 0 1.27272727272727 5 11.2391961882 11 1 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 30115889.717357 221.138050944778 394.706517993097 "C10H20O5" "O5" "CHO" 10 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.130774492618 221.13835020166 -1.35945045701807 1.36 221 220.891126221537 0.10887377846251 1 0.5 2 -4 16.9331595191923 15 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 2026903464.8078 221.153498294039 587.06285122673 "C14H20O2" "O2" "CHO" 14 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.146221841879 221.15360633476 -0.490768000072145 0.49 221 220.90655632215 0.0934436778497059 5 0.142857142857143 1.42857142857143 3 16.9343330678923 16 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 55544925.3493976 221.189691088034 583.4515213 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182414635874 221.18999184006 -1.36592209913833 1.37 221 220.942708702948 0.0572912970517905 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 39258396.9957812 221.189692358763 731.650003364509 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182415906603 221.18999184006 -1.36015083565382 1.36 221 220.942709972258 0.0572900277417148 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 95433131.65 149.059468904565 713.827397551537 "C9H8O2" "O2" "CHO" 9 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.052192452405 149.05970595196 -1.60110695466895 1.6 149 148.893027769951 0.10697223004928 6 0.222222222222222 0.888888888888889 4 11.3886484230615 11 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 195571085.828924 149.059955264357 304.437950444062 "C9H8O2" "O2" "CHO" 9 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.052678812197 149.05970595196 1.68394384361741 1.68 149 148.893513586669 0.10648641333097 6 0.222222222222222 0.888888888888889 4 11.3886484230615 11 1 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 79031904.0654299 223.059460211586 372.607584756639 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052183759426 223.06009988266 -2.88072408539051 2.88 223 222.810390025593 0.189609974406892 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 98633196.4778132 149.132268466222 564.298377943479 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.124992014062 149.13247696256 -1.40757029016571 1.41 149 148.965746042967 0.0342539570331724 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 97447602.3583125 149.132268748331 636.812500542579 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.124992296171 149.13247696256 -1.40566575405748 1.41 149 148.965746324761 0.0342536752391993 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 69359567.3505994 149.132512576788 523.5722447 "C11H16" "" "CH" 11 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.125236124628 149.13247696256 0.240433223553901 0.24 149 148.965989880957 0.0340101190432165 4 0 1.45454545454545 4 11.3942461931077 11 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 21861413.7357998 297.2418286 797.422173186955 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.23455214784 297.24242133986 -2.00091399076185 2 297 296.90992571875 0.0900742812498834 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 67061003.125998 299.054534912891 209.858113373602 "C16H10O6" "O6" "CHO" 16 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.047258460731 299.05501450496 -1.60911417712112 1.61 299 298.720607947578 0.279392052421883 12 0.375 0.625 6 22.9267490809846 22 1 34 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 80734340.25 299.112839899239 457.191101821137 "C14H18O7" "O7" "CHO" 14 18 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.105563447079 299.11252938246 1.04163362622843 1.04 299 298.778847830058 0.221152169942457 6 0.5 1.28571428571429 -1 22.9311733023308 21 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 204627918.315317 299.127418810834 467.546817616053 "C18H18O4" "O4" "CHO" 18 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.120142358674 299.12778551556 -1.23005685925708 1.23 299 298.79341046271 0.206589537290427 10 0.222222222222222 1 6 22.9323468510308 22 1 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 19921678.5153106 299.128113594752 541.745502736978 "C18H18O4" "O4" "CHO" 18 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.120837142592 299.12778551556 1.10049064381578 1.1 299 298.794104470826 0.205895529174313 10 0.222222222222222 1 6 22.9323468510308 22 1 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 128334563.705256 299.148248520666 687.291186725687 "C15H22O6" "O6" "CHO" 15 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.140972068506 299.14891488776 -2.23507386236418 2.24 299 298.814216913902 0.185783086098468 5 0.4 1.46666666666667 -1 22.9339721873538 21 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 47983924.9318281 223.118033157962 177.750916792972 "C9H18O6" "O6" "CHO" 9 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.110756705802 223.11761476016 1.88373498075206 1.88 223 222.868897568894 0.131102431106086 1 0.666666666666667 2 -5 17.0854106390769 15 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 986834838.8 299.185048812065 585.7828113 "C16H26O5" "O5" "CHO" 16 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.177772359905 299.18530039306 -0.843728199432861 0.84 299 298.850976113766 0.149023886233579 4 0.3125 1.625 -1 22.9367710723769 21 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 130357263.542666 299.200326326982 518.212884138406 "C20H26O2" "O2" "CHO" 20 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.193049874822 299.20055652616 -0.771980360094458 0.77 299 298.866236569674 0.133763430326269 8 0.1 1.3 6 22.9379446210769 22 1 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 50879869.824623 299.221164214979 731.435916128656 "C17H30O4" "O4" "CHO" 17 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.213887762819 299.22168589836 -1.7493597795406 1.75 299 298.887051189899 0.112948810101159 3 0.235294117647059 1.76470588235294 -1 22.9395699574 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 44884671.6337741 299.221858210177 662.990905569697 "C17H30O4" "O4" "CHO" 17 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.214581758017 299.22168589836 0.577811507482681 0.58 299 298.887744410176 0.112255589824372 3 0.235294117647059 1.76470588235294 -1 22.9395699574 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 136702251.963472 225.075783832446 278.536545405529 "C11H12O5" "O5" "CHO" 11 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.068507380286 225.07574994646 0.151230471410664 0.15 225 224.824462201485 0.175537798514938 6 0.454545454545455 1.09090909090909 1 17.2360364226385 16 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 35191772.4492265 225.075784757188 390.970320378057 "C11H12O5" "O5" "CHO" 11 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.068508305028 225.07574994646 0.155357520988895 0.16 225 224.824463125194 0.175536874805545 6 0.454545454545455 1.09090909090909 1 17.2360364226385 16 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 400313434.523857 301.121442344937 394.004677505836 "C21H16O2" "O2" "CHO" 21 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.114165892777 301.12230620716 -2.87844534243794 2.88 301 300.785207452321 0.214792547679338 14 0.0952380952380952 0.761904761904762 12 23.0857715196154 23 1 44 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 91523966.6007637 301.16421973064 458.510528304986 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.15694327848 301.16456495156 -1.15013471361229 1.15 301 300.827937072413 0.172062927587376 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 40231292.2925806 301.164219730989 454.113155662566 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156943278829 301.16456495156 -1.15013355101334 1.15 301 300.827937072761 0.172062927238812 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 22405842.0847452 155.033924738726 674.089991552503 "C7H6O4" "O4" "CHO" 7 6 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.026648286566 155.03388513276 0.257137102245852 0.26 155 154.860812473354 0.139187526645998 5 0.571428571428571 0.857142857142857 1 11.8482006677385 11 0.9 16 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 71788883.2239949 155.069908709875 158.215718526849 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062632257715 155.07027063806 -2.34922758173749 2.35 155 154.896756264479 0.103243735520664 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 69620753.3314284 155.070193620035 215.617277547378 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062917167875 155.07027063806 -0.499912804532321 0.5 155 154.897040856506 0.102959143493877 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 67174462.1670851 155.070194227939 315.894166554833 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062917775779 155.07027063806 -0.495966986177043 0.5 155 154.897041463731 0.102958536268687 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 26108154.9185399 155.070197002769 849.598361705501 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.062920550609 155.07027063806 -0.47795595950995 0.48 155 154.897044235463 0.102955764537086 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 212167384.92872 155.070453044212 265.4411157 "C8H10O3" "O3" "CHO" 8 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.063176592052 155.07027063806 1.18396982346799 1.18 155 154.897299991008 0.10270000899223 4 0.375 1.25 1 11.8509995527615 11 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 163566087.481518 155.106737838899 382.644205143201 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099461386739 155.10665614336 0.5301481151192 0.53 155 154.933544269769 0.066455730231155 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 191589009.854592 155.106738159445 460.97811142882 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099461707285 155.10665614336 0.532228238138624 0.53 155 154.933544589957 0.0664554100430621 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 62381059.1401762 155.106738473722 519.261089765303 "C9H14O2" "O2" "CHO" 9 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 154.099462021562 155.10665614336 0.534267679621769 0.53 155 154.933544903883 0.0664550961169823 3 0.222222222222222 1.55555555555556 1 11.8537984377846 11 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 169197942.011102 157.049497164346 126.124757498363 "C7H8O4" "O4" "CHO" 7 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.042220712186 157.04953519656 -0.243730278929901 0.24 157 156.874134292797 0.125865707202735 4 0.571428571428571 1.14285714285714 0 12.0032506726462 11 0.9 16 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 225758734.949927 157.08579578477 202.180021849743 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.07851933261 157.08592070186 -0.800347738685805 0.8 157 156.910392381857 0.089607618142594 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 56159302.737949 157.085946439803 415.192612360958 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.078669987643 157.08592070186 0.164903653991525 0.16 157 156.910542868668 0.0894571313323524 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 52988993.89 157.085947048667 566.682596236221 "C8H12O3" "O3" "CHO" 8 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.078670596507 157.08592070186 0.168804660520467 0.17 157 156.910543476852 0.0894565231481863 3 0.375 1.5 0 12.0060495576692 11 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 52717463.5798564 157.121883176681 415.416374694279 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.114606724521 157.12230620716 -2.70974310395552 2.71 157 156.946439478264 0.0535605217357897 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 57243691.33 157.12214778151 493.985812144826 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.11487132935 157.12230620716 -1.01480178442031 1.01 157 156.946703787633 0.0532962123669165 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 20655657.1677769 157.122148071803 573.01349986178 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.114871619643 157.12230620716 -1.01294229919857 1.01 157 156.946704077602 0.0532959223980356 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 41144737.2170483 157.122412358733 552.3621318 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.115135906573 157.12230620716 0.679956958539315 0.68 157 156.946968069427 0.0530319305732121 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 66574710.6791436 157.122412358791 564.486636548962 "C9H16O2" "O2" "CHO" 9 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 156.115135906631 157.12230620716 0.679957330115518 0.68 157 156.946968069485 0.0530319305152602 2 0.222222222222222 1.77777777777778 0 12.0088484426923 11 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 122161110.660506 159.028711879564 687.795074582142 "C6H6O5" "O5" "CHO" 6 6 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.021435427404 159.02879975506 -0.556098580808814 0.56 159 158.851138999183 0.14886100081722 4 0.833333333333333 1 -1 12.1555017925308 11 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 298744218.66525 159.0287119 679.0903234 "C6H6O5" "O5" "CHO" 6 6 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.02143544784 159.02879975506 -0.555969256658751 0.56 159 158.851139019596 0.148860980404066 4 0.833333333333333 1 -1 12.1555017925308 11 0.9 14 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 22354996.8435978 159.065048479517 765.77126777271 "C7H10O4" "O4" "CHO" 7 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.057772027357 159.06518526036 -0.865385113639498 0.87 159 158.887435025364 0.112564974636371 3 0.571428571428571 1.42857142857143 -1 12.1583006775538 11 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 55079754.2401579 159.065314866228 208.454391594639 "C7H10O4" "O4" "CHO" 7 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.058038414068 159.06518526036 0.819989095671219 0.82 159 158.887701114625 0.112298885375139 3 0.571428571428571 1.42857142857143 -1 12.1583006775538 11 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 104971173.720298 159.080393298643 529.165812201315 "C11H10O" "O" "CHO" 11 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.073116846483 159.08044139346 -0.30425677663039 0.3 159 158.902762710328 0.0972372896724778 7 0.0909090909090909 0.909090909090909 6 12.1594742262538 12 1 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 138714733.86477 159.101664338253 320.286503582018 "C8H14O3" "O3" "CHO" 8 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 158.094387886093 159.10157076566 0.591878018182599 0.59 159 158.924009998505 0.0759900014953416 2 0.375 1.75 -1 12.1610995625769 11 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 148388766.492078 161.059565775509 263.547125076413 "C10H8O2" "O2" "CHO" 10 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.052289323349 161.05970595196 -0.875816594807147 0.88 161 160.879725225525 0.120274774475263 7 0.2 0.8 5 12.3117253461385 12 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 109940532.72484 161.059841052847 440.655368985429 "C10H8O2" "O2" "CHO" 10 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.052564600687 161.05970595196 0.844103231435565 0.84 161 160.880000195486 0.119999804514407 7 0.2 0.8 5 12.3117253461385 12 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 99278267.27 161.080687031739 126.12446010485 "C7H12O4" "O4" "CHO" 7 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.073410579579 161.08083532416 -0.926402582912589 0.93 161 160.900822897571 0.099177102428655 2 0.571428571428571 1.71428571428571 -2 12.3133506824615 11 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 349810590.301066 161.096053241534 167.835810821561 "C11H12O" "O" "CHO" 11 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 160.088776789374 161.09609145726 -0.238715834800683 0.24 161 160.916171949319 0.0838280506807791 6 0.0909090909090909 1.09090909090909 5 12.3145242311615 12 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 24782884.66864 231.065176778024 368.281647499798 "C13H10O4" "O4" "CHO" 13 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.057900325864 231.06518526036 -0.0368704399535971 0.04 231 230.807167337393 0.192832662606719 9 0.307692307692308 0.769230769230769 5 17.6967622160154 17 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 181509423.841331 231.079787170668 187.891790206927 "C17H10O" "O" "CHO" 17 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.072510718508 231.08044139346 -2.84355045270194 2.84 231 230.821761415942 0.178238584057681 13 0.0588235294117647 0.588235294117647 12 17.6979357647154 18 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 39420245.1033279 231.080734007209 756.148899046154 "C17H10O" "O" "CHO" 17 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.073457555049 231.08044139346 1.27182749416655 1.27 231 230.822707195237 0.177292804762828 13 0.0588235294117647 0.588235294117647 12 17.6979357647154 18 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 132649920.638848 231.1226892 402.660799683661 "C11H18O5" "O5" "CHO" 11 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.11541274784 231.12270013786 -0.0475320615783708 0.05 231 230.864615540485 0.13538445951491 3 0.454545454545455 1.63636363636364 -2 17.7011864373615 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 50810961.2232014 231.123162543791 639.700048861037 "C11H18O5" "O5" "CHO" 11 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.115886091631 231.12270013786 2.00944810416836 2.01 231 230.865088355736 0.134911644263809 3 0.454545454545455 1.63636363636364 -2 17.7011864373615 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 164088726.604557 307.226076016633 401.517613364331 "C19H30O3" "O3" "CHO" 19 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.218799564473 307.22677127606 -2.2704661764513 2.27 307 306.883024635523 0.116975364477469 5 0.157894736842105 1.57894736842105 2 23.5553457556846 22 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 114425667.311645 309.081440849647 268.28122230223 "C11H16O10" "O10" "CHO" 11 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.074164397487 309.08162318556 -0.591857202152507 0.59 309 308.736317751589 0.263682248411044 4 0.909090909090909 1.45454545454545 -6 23.6980266718 21 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 27675145.2276471 309.13248723431 743.938601769665 "C16H20O6" "O6" "CHO" 16 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.12521078215 309.13326482396 -2.5236157989976 2.52 309 308.787307137403 0.21269286259718 7 0.375 1.25 1 23.7019991055231 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 163353655.493118 309.13321481086 546.400650204313 "C16H20O6" "O6" "CHO" 16 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.1259383587 309.13326482396 -0.162313826205215 0.16 309 308.788033901534 0.211966098465666 7 0.375 1.25 1 23.7019991055231 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 39505774.3778621 309.15436343529 178.202061645368 "C13H24O8" "O8" "CHO" 13 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.14708698313 309.15439419616 -0.0998252824819707 0.1 309 308.809158911221 0.190841088778598 2 0.615384615384615 1.84615384615385 -6 23.7036244418462 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 19832974.7602348 233.066196522789 146.101563821197 "C9H12O7" "O7" "CHO" 9 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.058920070629 233.06557919106 2.66023701567415 2.66 233 232.805952725635 0.194047274365033 4 0.777777777777778 1.33333333333333 -3 17.8506386722231 16 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 73117510.0259956 233.080933145151 419.489182833454 "C13H12O4" "O4" "CHO" 13 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.073656692991 233.08083532416 0.421508379629819 0.42 233 232.820672892953 0.179327107047214 8 0.307692307692308 0.923076923076923 4 17.8518122209231 17 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 20834468.2964544 233.101943416982 237.588441388601 "C10H16O6" "O6" "CHO" 10 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.094666964822 233.10196469636 -0.0916840453049349 0.09 233 232.841659704527 0.158340295473408 3 0.6 1.6 -3 17.8534375572462 16 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 465056915.098358 309.205434 639.081627470244 "C18H28O4" "O4" "CHO" 18 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.19815754784 309.20603583456 -1.95275197217666 1.95 309 308.860172450083 0.139827549917413 5 0.222222222222222 1.55555555555556 1 23.7075968755692 22 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 106145239.684739 233.137767293096 497.079485697109 "C11H20O5" "O5" "CHO" 11 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.130490840936 233.13835020166 -2.51112450532836 2.51 233 232.87744357938 0.122556420619532 2 0.454545454545455 1.81818181818182 -3 17.8562364422692 16 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 39632885.4382498 309.241918272961 658.979179180876 "C19H32O3" "O3" "CHO" 19 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.234641820801 309.24242133986 -1.63209072144423 1.63 309 308.896615984378 0.103384015621543 4 0.157894736842105 1.68421052631579 1 23.7103957605923 22 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 140331368.943965 233.153532445899 645.719225506473 "C15H20O2" "O2" "CHO" 15 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.146255993739 233.15360633476 -0.318285818109904 0.32 233 232.893191128673 0.10680887132699 6 0.133333333333333 1.33333333333333 4 17.8574099909692 17 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 69229086.9201508 233.174075740332 576.900631675484 "C12H24O4" "O4" "CHO" 12 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.166799288172 233.17473570696 -2.84263998999937 2.84 233 232.91371148428 0.0862885157200708 1 0.333333333333333 2 -3 17.8590353272923 16 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 22670613.6755034 233.189844144542 622.004308629929 "C16H24O" "O" "CHO" 16 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.182567692382 233.18999184006 -0.636118031871359 0.64 233 232.929462281349 0.0705377186510816 5 0.0625 1.5 4 17.8602088759923 17 1 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 26166796.5328439 233.189844604912 689.009973791326 "C16H24O" "O" "CHO" 16 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.182568152752 233.18999184006 -0.63413523753088 0.63 233 232.929462741205 0.0705372587951558 5 0.0625 1.5 4 17.8602088759923 17 1 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 25376705.6065294 235.096230632649 793.140473720792 "C13H14O4" "O4" "CHO" 13 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.088954180489 235.09648538796 -1.0882842033136 1.09 235 234.833720081272 0.166279918727582 7 0.307692307692308 1.07692307692308 3 18.0068622258308 17 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 240163667.751388 165.127220211145 523.482617082318 "C11H16O" "O" "CHO" 11 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.119943758985 165.12739158486 -1.04419798764492 1.04 165 164.942837681879 0.0571623181208452 4 0.0909090909090909 1.45454545454545 3 12.6246242409769 12 1 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 321858491.387769 167.069883439913 267.035989263785 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062606987753 167.07027063806 -2.33163957870522 2.33 167 166.883331715531 0.116668284469 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 267275728.57463 311.1848304 620.978161370869 "C17H26O5" "O5" "CHO" 17 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.17755394784 311.18530039306 -1.51523878505116 1.52 311 310.837358638379 0.162641361620786 5 0.294117647058824 1.52941176470588 0 23.8598479954538 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 158462113.629742 311.185566428356 572.38008321783 "C17H26O5" "O5" "CHO" 17 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.178289976196 311.18530039306 0.857685094731804 0.86 311 310.838093844879 0.161906155120562 5 0.294117647058824 1.52941176470588 0 23.8598479954538 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 25511311.4222142 235.153665035859 552.858307077716 "C11H22O5" "O5" "CHO" 11 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.146388583699 235.15400026546 -1.43170946617684 1.43 235 234.891090352715 0.108909647285287 1 0.454545454545455 2 -4 18.0112864471769 16 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 20582162.6767591 167.085534268717 562.037251522815 "C13H10" "" "CH" 13 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.078257816557 167.08552677116 0.0451447232864865 0.05 167 166.89896506848 0.101034931520275 9 0 0.769230769230769 9 12.7752500245385 13 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 188523264.568547 311.221665 603.095722911071 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.21438854784 311.22168589836 -0.0673674747637897 0.07 311 310.874152108536 0.125847891464218 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 24301161.6106952 453.175976147158 447.145255853045 "C22H28O10" "O10" "CHO" 22 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.168699694998 453.17552356836 1.00090695873514 1 453 452.669955803706 0.330044196294011 9 0.454545454545455 1.27272727272727 -1 34.7821728550923 32 0.9 46 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 147357308.834517 167.142934262498 647.20651575035 "C11H18O" "O" "CHO" 11 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.135657810338 167.14304164866 -0.64637636143473 0.65 167 166.956300968915 0.0436990310851399 3 0.0909090909090909 1.63636363636364 2 12.7796742458846 12 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 127015330.645577 169.049393451754 225.490641593412 "C8H8O4" "O4" "CHO" 8 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.042116999594 169.04953519656 -0.84350761882489 0.84 169 168.860631388809 0.139368611191344 5 0.5 1 1 12.9263275957231 12 0.9 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 40193702.4863982 169.04939644615 707.609012359609 "C8H8O4" "O4" "CHO" 8 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.04211999399 169.04953519656 -0.825688285644524 0.83 169 168.860634379861 0.139365620138904 5 0.5 1 1 12.9263275957231 12 0.9 18 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 150903793.802494 237.075276506845 341.963652114747 "C12H12O5" "O5" "CHO" 12 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.068000054685 237.07574994646 -2.00552220079527 2.01 237 236.810556135165 0.189443864834686 7 0.416666666666667 1 2 18.1591133457154 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 479028587.07876 313.165444630826 495.809747120287 "C16H24O6" "O6" "CHO" 16 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.158168178666 313.16456495156 2.81805621534438 2.82 313 312.815761297661 0.18423870233886 5 0.375 1.5 -1 24.0120991153385 22 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 270614228.370818 313.200401821199 653.432820075635 "C17H28O5" "O5" "CHO" 17 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.193125369039 313.20095045686 -1.75735984032179 1.76 313 312.850679454523 0.14932054547694 4 0.294117647058824 1.64705882352941 -1 24.0148980003615 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 117528634.611138 313.200401821665 695.0185885 "C17H28O5" "O5" "CHO" 17 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.193125369505 313.20095045686 -1.75735834764585 1.76 313 312.850679454989 0.149320545011449 4 0.294117647058824 1.64705882352941 -1 24.0148980003615 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 143490271.579484 313.236850917603 656.565208372698 "C18H32O4" "O4" "CHO" 18 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.229574465443 313.23733596216 -1.55348691038548 1.55 313 312.88708785154 0.1129121484596 3 0.222222222222222 1.77777777777778 -1 24.0176968853846 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 102082199.704595 237.133085988785 279.620113742371 "C10H20O6" "O6" "CHO" 10 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.125809536625 237.13326482396 -0.757372416668237 0.76 237 236.868301066521 0.131698933478646 1 0.6 2 -5 18.1635375670615 16 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 27030894.4774987 171.064898239292 778.350805456706 "C8H10O4" "O4" "CHO" 8 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.057621787132 171.06518526036 -1.68778714525159 1.69 171 170.873885645695 0.126114354304804 4 0.5 1.25 0 13.0813776006308 12 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 231592693 315.180039594825 615.847168660012 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172763142665 315.18021501536 -0.558356915487261 0.56 315 314.828106746926 0.171893253074245 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 26707395.1986092 171.080509850501 493.652820724188 "C12H10O" "O" "CHO" 12 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.073233398341 171.08044139346 0.402515079026845 0.4 171 170.88947982484 0.11052017516036 8 0.0833333333333333 0.833333333333333 7 13.0825511493308 13 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 25213465.6129754 171.080510166407 547.375720745937 "C12H10O" "O" "CHO" 12 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.073233714247 171.08044139346 0.404372548819628 0.4 171 170.889480140393 0.110519859607081 8 0.0833333333333333 0.833333333333333 7 13.0825511493308 13 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 363244779.88963 315.195056096973 248.782956595822 "C20H26O3" "O3" "CHO" 20 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.187779644813 315.19547114846 -1.32103001412492 1.32 315 314.843106481513 0.156893518486697 8 0.15 1.3 5 24.1683226689462 23 1 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 83845874.2163603 239.0765825642 296.4493099 "C8H14O8" "O8" "CHO" 8 14 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.06930611204 239.07614387716 1.84268626294963 1.84 239 238.809627516298 0.190372483702163 2 1 1.75 -6 18.3129898019231 16 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 20000077.7055132 171.116849302095 540.344512868388 "C13H14" "" "CH" 13 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.109572849935 171.11682689876 0.131699437215807 0.13 171 170.925778699477 0.0742213005226233 7 0 1.07692307692308 7 13.0853500343538 13 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 22260939.3101457 171.117149357344 486.051718942697 "C13H14" "" "CH" 13 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.109872905184 171.11682689876 1.89559005895227 1.9 171 170.926078419682 0.0739215803180002 7 0 1.07692307692308 7 13.0853500343538 13 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 45869913.3517057 171.137875509749 265.029387846885 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130599057589 171.13795627096 -0.4747012673944 0.47 171 170.94678142908 0.0532185709199382 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 49752446.7611134 171.137876913025 484.858728481678 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130600460865 171.13795627096 -0.466453035363237 0.47 171 170.946782830789 0.0532171692108534 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 64867274.1986474 171.137877229445 563.929029953629 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130600777285 171.13795627096 -0.464593169203447 0.46 171 170.946783146856 0.0532168531441641 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 141520223.290595 171.137877553161 620.281261165586 "C10H18O2" "O2" "CHO" 10 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.130601101001 171.13795627096 -0.462690418359354 0.46 171 170.94678347021 0.053216529789637 2 0.2 1.8 0 13.0869753706769 12 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 21483386.2194604 171.174648144247 1100.85545254351 "C11H22O" "O" "CHO" 11 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.167371692087 171.17434177626 1.80039207242419 1.8 171 170.983513002926 0.0164869970741393 1 0.0909090909090909 2 0 13.0897742557 12 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 99256677.6137718 173.080595889975 183.103610179761 "C8H12O4" "O4" "CHO" 8 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.073319437815 173.08083532416 -1.39146606683244 1.39 173 172.887332550374 0.112667449625974 3 0.5 1.5 -1 13.2364276055385 12 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 101489125.502986 173.080901779109 266.609086698774 "C8H12O4" "O4" "CHO" 8 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.073625326949 173.08083532416 0.386200667769644 0.39 173 172.88763809795 0.11236190205048 3 0.5 1.5 -1 13.2364276055385 12 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 117011702.766555 173.095876488337 513.105728713638 "C12H12O" "O" "CHO" 12 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.088600036177 173.09609145726 -1.24917584862893 1.25 173 172.902596086283 0.0974039137165903 7 0.0833333333333333 1 6 13.2376011542385 13 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 51519009.6199719 173.095877135651 587.833470340927 "C12H12O" "O" "CHO" 12 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.088600683491 173.09609145726 -1.24541432817952 1.25 173 172.902596732875 0.0974032671254008 7 0.0833333333333333 1 6 13.2376011542385 13 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 122473365.644601 173.117269921729 457.983202335545 "C9H16O3" "O3" "CHO" 9 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.109993469569 173.11722082946 0.285237759906922 0.29 173 172.923965631577 0.0760343684234499 2 0.333333333333333 1.77777777777778 -1 13.2392264905615 12 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 86531399.5240729 173.117574854268 325.302313124964 "C9H16O3" "O3" "CHO" 9 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.110298402108 173.11722082946 2.05696469825049 2.06 173 172.924270223625 0.0757297763748284 2 0.333333333333333 1.77777777777778 -1 13.2392264905615 12 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 98786483.8330212 173.132248282129 494.508571679994 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.124971829969 173.13247696256 -1.32857207497416 1.33 173 172.938927267006 0.0610727329944609 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 62629833.5414104 173.13224860212 559.321046185477 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.12497214996 173.13247696256 -1.32671301054262 1.33 173 172.938927586639 0.0610724133607903 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 58133373.8010453 173.1328603 597.034025840017 "C13H16" "" "CH" 13 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 172.12558384784 173.13247696256 2.22707996942475 2.23 173 172.939538601492 0.060461398508096 6 0 1.23076923076923 6 13.2404000392615 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 202239051.974764 175.075546676806 340.793831383421 "C11H10O2" "O2" "CHO" 11 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.068270224646 175.07535601576 1.0953233794139 1.1 175 174.880055757334 0.119944242665611 7 0.181818181818182 0.909090909090909 5 13.3898522741231 13 1 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 119058373.781775 175.096375115537 198.861067783159 "C8H14O4" "O4" "CHO" 8 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.089098663377 175.09648538796 -0.633425204952692 0.63 175 174.900860938845 0.0991390611553697 2 0.5 1.75 -2 13.3914776104462 12 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 158158492.298737 175.096376532593 415.04188522267 "C8H14O4" "O4" "CHO" 8 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.089100080433 175.09648538796 -0.625285367886318 0.63 175 174.900862354318 0.0991376456816511 2 0.5 1.75 -2 13.3914776104462 12 0.9 18 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 25767350.0773913 243.085801134182 214.635242829603 "C11H14O6" "O6" "CHO" 11 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.078524682022 243.08631463256 -2.12120583057459 2.12 243 242.814369357008 0.185630642992095 5 0.545454545454545 1.27272727272727 -1 18.6214644754154 17 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 158655015.7 243.086820755952 487.821141289752 "C11H14O6" "O6" "CHO" 11 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.079544303792 243.08631463256 2.09073176114849 2.09 243 242.815387840259 0.18461215974088 5 0.545454545454545 1.27272727272727 -1 18.6214644754154 17 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 24514391.4376068 175.147998308558 316.301242819515 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140721856398 175.14812702636 -0.739159690089292 0.74 175 174.952426488947 0.0475735110528888 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 146755087.996796 175.147999717578 566.063185899895 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140723265418 175.14812702636 -0.731068411862183 0.73 175 174.952427896394 0.0475721036061998 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 123432047.973146 175.147999717724 537.524051582438 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.140723265564 175.14812702636 -0.731067573445842 0.73 175 174.95242789654 0.047572103460368 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 57300598.6 175.148310441846 480.076479927079 "C13H18" "" "CH" 13 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.141033989686 175.14812702636 1.05325828047733 1.05 175 174.952738273704 0.0472617262956874 5 0 1.38461538461538 5 13.3954500441692 13 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 107904667.033785 177.039422752008 679.22765388621 "C6H8O6" "O6" "CHO" 6 8 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.032146299848 177.03936444116 0.331251133557244 0.33 177 176.841738950966 0.158261049033626 3 1 1.33333333333333 -3 13.5409298453077 12 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 220036945.373964 177.039738502911 611.316744984922 "C6H8O6" "O6" "CHO" 6 8 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.032462050751 177.03936444116 2.12495892325623 2.12 177 176.842054349299 0.157945650700896 3 1 1.33333333333333 -3 13.5409298453077 12 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 912501725.9 177.05459583337 323.126387792137 "C10H8O3" "O3" "CHO" 10 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.04731938121 177.05462057426 -0.1405354543268 0.14 177 176.85689508993 0.143104910069809 7 0.3 0.8 4 13.5421033940077 13 1 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 183010565.503997 177.090640294028 391.287641439995 "C11H12O2" "O2" "CHO" 11 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.083363841868 177.09100607956 -2.07734293592824 2.08 177 176.892899303021 0.10710069697862 6 0.181818181818182 1.09090909090909 4 13.5449022790308 13 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 46473114.0370035 177.090957255896 523.562339978632 "C11H12O2" "O2" "CHO" 11 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.083680803736 177.09100607956 -0.277275348740599 0.28 177 176.893215910967 0.106784089033056 6 0.181818181818182 1.09090909090909 4 13.5449022790308 13 1 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 320352268.890846 177.112147092172 479.197218246844 "C8H16O4" "O4" "CHO" 8 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.104870640012 177.11213545176 0.0660993188635575 0.07 177 176.914382086482 0.0856179135175523 1 0.5 2 -3 13.5465276153538 12 0.9 18 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 165763840.323861 177.127013874068 514.069110797027 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.119737421908 177.12739158486 -2.14462500063465 2.14 177 176.929232267997 0.07076773200302 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 102741553.64397 177.127330536075 551.3099138 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.120054083915 177.12739158486 -0.346631650309378 0.35 177 176.929548576416 0.0704514235836484 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 89379080.665226 177.127330871385 630.395186996378 "C12H16O" "O" "CHO" 12 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.120054419225 177.12739158486 -0.344727777846506 0.34 177 176.929548911352 0.0704510886480705 5 0.0833333333333333 1.33333333333333 4 13.5477011640538 13 1 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 35330048.1068321 177.1633986 623.304947830693 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.15612214784 177.16377709016 -2.14860633511993 2.15 177 176.965576366419 0.0344236335810422 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 41390516.0614209 177.163714368589 480.903419735464 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156437916429 177.16377709016 -0.356056081402191 0.36 177 176.965891782418 0.0341082175820588 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 77637466.3417922 177.163715031585 605.673317012682 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156438579425 177.16377709016 -0.352292402693533 0.35 177 176.965892444674 0.0341075553263579 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 35926202.0202333 177.163715381495 682.29791590898 "C13H20" "" "CH" 13 20 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 176.156438929335 177.16377709016 -0.350306042687191 0.35 177 176.965892794193 0.0341072058070893 4 0 1.53846153846154 4 13.5505000490769 13 1 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 42432889.5386068 179.0702823 126.124717972286 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.06300584784 179.07027063806 0.0654933344392238 0.07 179 178.870330823044 0.129669176955758 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 70135159.3091399 179.070335262278 262.600314189759 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.063058810118 179.07027063806 0.362928832235536 0.36 179 178.870383726184 0.129616273815913 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 358399345.6 179.07060531447 361.483923618982 "C10H10O3" "O3" "CHO" 10 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.06332886231 179.07027063806 1.87953584893503 1.88 179 178.870653476833 0.129346523166618 6 0.3 1 3 13.6971533989154 13 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 200312048.907954 179.085113577331 176.468361964979 "C14H10" "" "CH" 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.077837125171 179.08552677116 -2.32029900906858 2.32 179 178.885145539638 0.114854460361556 10 0 0.714285714285714 10 13.6983269476154 14 1 30 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 79308064.1896676 327.14320523704 578.7216359 "C16H22O7" "O7" "CHO" 16 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.13592878488 327.14382951006 -1.9141497913551 1.91 327 326.777914211511 0.222085788489323 6 0.4375 1.375 -1 25.0874271583 23 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 33929713.839646 327.159087901286 762.517768078145 "C20H22O4" "O4" "CHO" 20 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.151811449126 327.15908564316 0.00692354277232969 0.01 327 326.793779141032 0.206220858968095 10 0.2 1.1 6 25.088600707 24 1 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 123785238.326766 179.14297825563 569.4815773693 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.13570180347 179.14304164866 -0.355869313944434 0.36 179 178.942945605721 0.0570543942792767 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 53441536.1165469 179.142978255892 535.368205265494 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.135701803732 179.14304164866 -0.355867843203824 0.36 179 178.942945605982 0.0570543940175696 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 38495866.6367734 179.142978948689 687.860542894354 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.135702496529 179.14304164866 -0.351978688738804 0.35 179 178.942946298006 0.0570537019941355 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 64460429.1873069 179.143301 706.291954409187 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.13602454784 179.14304164866 1.45591741298978 1.46 179 178.943267989712 0.0567320102884992 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 55171779.7356824 179.143301035373 715.350744421009 "C12H18O" "O" "CHO" 12 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.136024583213 179.14304164866 1.45611598570656 1.46 179 178.943268025045 0.0567319749549995 4 0.0833333333333333 1.5 3 13.7027511689615 13 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 185928094.916209 181.049635523905 794.377502871597 "C9H8O4" "O4" "CHO" 9 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.042359071745 181.04953519656 0.557243004040863 0.56 181 180.847473883457 0.152526116543299 6 0.444444444444444 0.888888888888889 2 13.8494045188 13 0.9 20 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 87684265.8180305 249.148816119305 460.767246166077 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141539667145 249.14852095706 1.18949147078442 1.19 249 248.870614325434 0.129385674565953 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 158641061.564314 249.169399166473 504.002040383533 "C12H24O5" "O5" "CHO" 12 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.162122714313 249.16965032926 -1.01209154819298 1.01 249 248.891174389388 0.108825610612286 1 0.416666666666667 2 -4 19.0894133751615 17 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 121968964.035363 329.159737818459 471.395517617284 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.152461366299 329.15947957386 0.78696529640219 0.79 329 328.792195114634 0.20780488536559 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 61395339.7724916 329.174962901292 385.375203611781 "C20H24O4" "O4" "CHO" 20 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.167686449132 329.17473570696 0.6923117095128 0.69 329 328.807403197004 0.192596802996093 9 0.2 1.2 5 25.2436507119077 24 1 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 353623630.054882 329.195002515318 631.622401526547 "C17H28O6" "O6" "CHO" 17 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.187726063158 329.19586507916 -2.62826356234262 2.63 329 328.827420434618 0.172579565382136 4 0.352941176470588 1.64705882352941 -2 25.2452760482308 23 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 30201903.5222842 181.158541822123 641.5670959 "C12H20O" "O" "CHO" 12 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.151265369963 181.15869171246 -0.832024891446555 0.83 181 180.956258575929 0.0437414240708165 3 0.0833333333333333 1.66666666666667 2 13.8578011738692 13 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 62610833.1319755 329.231874242463 658.436694891021 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597790303 329.23225058446 -1.14659900416457 1.15 329 328.864250990463 0.135749009537051 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 101710219.893336 329.231874242637 693.760725029301 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597790477 329.23225058446 -1.14659847404615 1.15 329 328.864250990637 0.13574900936328 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 40611893.6312276 183.080265933829 668.380999169441 "C13H10O" "O" "CHO" 13 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.072989481669 183.08044139346 -0.963677432379142 0.96 183 182.875836873324 0.124163126675825 9 0.0769230769230769 0.769230769230769 8 14.0056280724077 14 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 30009486.7650678 183.0805983 668.783943079033 "C13H10O" "O" "CHO" 13 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.07332184784 183.08044139346 0.861776664436486 0.86 183 182.876168868372 0.123831131627867 9 0.0769230769230769 0.769230769230769 8 14.0056280724077 14 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 68593804.9255498 183.10120921319 548.781324347459 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.09393276103 183.10157076566 -1.98552727438303 1.99 183 182.896756767232 0.103243232767653 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 1295029148.7285 183.101540976288 425.465634432286 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.094264524128 183.10157076566 -0.163593137242521 0.16 183 182.897088159881 0.102911840119305 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 382276993.61676 183.101541686054 537.622954066166 "C10H14O3" "O3" "CHO" 10 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.094265233894 183.10157076566 -0.159695342251206 0.16 183 182.897088868854 0.102911131145845 4 0.3 1.4 1 14.0072534087308 13 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 69586220.22 331.247553677299 594.115797271509 "C18H34O5" "O5" "CHO" 18 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.240277225139 331.24790064826 -1.0506621539925 1.05 331 330.877679699635 0.122320300365288 2 0.277777777777778 1.88888888888889 -3 25.4031249381615 23 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 154562393.106717 185.080360091284 216.28583336375 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073083639124 185.08083532416 -2.58176191001858 2.58 185 184.873697707775 0.126302292225063 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 250135963.796113 185.080698695242 323.297057990766 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073422243082 185.08083532416 -0.742252283544697 0.74 185 184.874035933645 0.125964066355266 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 34693844.926424 185.081036963993 383.199684514465 "C9H12O4" "O4" "CHO" 9 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.073760511833 185.08083532416 1.09542953017086 1.1 185 184.874373824682 0.12562617531816 4 0.444444444444444 1.33333333333333 0 14.1595045286154 13 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 155544713.472836 333.190374703384 583.322396562975 "C16H28O7" "O7" "CHO" 16 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.183098251224 333.19077970146 -1.21920133232763 1.22 333 332.818331354406 0.1816686455943 3 0.4375 1.75 -4 25.5525771730231 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 87750587.7988955 185.153365518928 530.019272600975 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.146089066768 185.15360633476 -1.30774339667647 1.31 185 184.946621616906 0.053378383093758 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 55770736.754425 185.15370431283 661.303285010504 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.14642786067 185.15360633476 0.532066090698407 0.53 185 184.946960032508 0.0530399674920545 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 20053806.3499105 185.15370575437 927.9974854 "C11H20O2" "O2" "CHO" 11 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.14642930221 185.15360633476 0.539894313302728 0.54 185 184.946961472438 0.0530385275616823 2 0.181818181818182 1.81818181818182 0 14.1651022986615 13 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 175469499.849053 187.060281671329 130.280171473231 "C8H10O5" "O5" "CHO" 8 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.053005219169 187.06009988266 0.977079992856789 0.98 187 186.851408489696 0.148591510304129 4 0.625 1.25 -1 14.3117556485 13 0.9 18 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 23869581.9170081 187.0756398 466.095381 "C12H10O2" "O2" "CHO" 12 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.06836334784 187.07535601576 1.52516115523875 1.53 187 186.866749469343 0.133250530656795 8 0.166666666666667 0.833333333333333 6 14.3129291972 14 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 85917318.58 187.096242074815 349.635162114976 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.088965622655 187.09648538796 -1.30750979345827 1.31 187 186.887328739474 0.112671260525929 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 137732425.286826 187.096584719501 275.494993884081 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.089308267341 187.09648538796 0.533784245496757 0.53 187 186.88767100156 0.112328998440034 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 108329239.797797 187.096585874517 429.798991594445 "C9H14O4" "O4" "CHO" 9 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.089309422357 187.09648538796 0.539991025277949 0.54 187 186.887672155286 0.112327844713747 3 0.444444444444444 1.55555555555556 -1 14.3145545335231 13 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 276404808.595968 187.111354631899 152.067814465545 "C13H14O" "O" "CHO" 13 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.104078179739 187.11174152106 -2.07888599105906 2.08 187 186.902424421742 0.0975755782581871 7 0.0769230769230769 1.07692307692308 6 14.3157280822231 14 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 64729771.7937871 187.132650641276 600.311240895083 "C10H18O3" "O3" "CHO" 10 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.125374189116 187.13287089326 -1.1833528069418 1.18 187 186.923696651805 0.0763033481954949 2 0.3 1.8 -1 14.3173534185462 13 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 249066153.620675 187.13299380092 547.881909516666 "C10H18O3" "O3" "CHO" 10 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 186.12571734876 187.13287089326 0.660347542244685 0.66 187 186.924039428273 0.0759605717266254 2 0.3 1.8 -1 14.3173534185462 13 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 89345408.79 189.054862134823 526.475171182285 "C11H8O3" "O3" "CHO" 11 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.047585682663 189.05462057426 1.28457146687948 1.28 189 188.843761786826 0.156238213174419 8 0.272727272727273 0.727272727272727 5 14.4651803170846 14 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 63573412.2698341 189.075706307476 159.140435764443 "C8H12O5" "O5" "CHO" 8 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.068429855316 189.07574994646 -0.232037796263614 0.23 189 188.864582684689 0.135417315310832 3 0.625 1.5 -2 14.4668056534077 13 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 162306180.525514 189.09044750283 541.037677818399 "C12H12O2" "O2" "CHO" 12 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.08317105067 189.09100607956 -2.96983896482802 2.97 189 188.879307419893 0.12069258010726 7 0.166666666666667 1 5 14.4679792021077 14 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 39959220.9222215 255.122433514189 658.987958219062 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115157062029 255.12270013786 -1.04922380093254 1.05 255 254.837561525769 0.162438474230896 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 912529724.020369 189.112081938728 496.359929989364 "C9H16O4" "O4" "CHO" 9 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.104805486568 189.11213545176 -0.284485193494468 0.28 189 188.900917698586 0.0990823014136311 2 0.444444444444444 1.77777777777778 -2 14.4696045384308 13 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 132794541.042587 189.112429745231 300.751993611608 "C9H16O4" "O4" "CHO" 9 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.105153293071 189.11213545176 1.56451572882809 1.56 189 188.901265116726 0.0987348832744885 2 0.444444444444444 1.77777777777778 -2 14.4696045384308 13 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 324448659.218895 189.127435633917 449.428145 "C13H16O" "O" "CHO" 13 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.120159181757 189.12739158486 0.234153836577311 0.23 189 188.916254249702 0.0837457502978509 6 0.0769230769230769 1.23076923076923 5 14.4707780871308 14 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 23123217.0732313 189.14837971364 344.729953492179 "C10H20O3" "O3" "CHO" 10 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.14110326148 189.14852095706 -0.750731326483951 0.75 189 188.937174943079 0.0628250569213833 1 0.3 2 -2 14.4724034234538 13 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 101041741.232082 189.148380502661 456.37442202229 "C10H20O3" "O3" "CHO" 10 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.141104050501 189.14852095706 -0.746537550690195 0.75 189 188.937175731219 0.0628242687813838 1 0.3 2 -2 14.4724034234538 13 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 52272673.3848668 191.055028080515 161.772962904138 "C7H10O6" "O6" "CHO" 7 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.047751628355 191.05501450496 0.0714323367227086 0.07 191 190.841694329354 0.15830567064603 3 0.857142857142857 1.42857142857143 -3 14.6190567732923 13 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 96028582.3243489 257.101317993588 413.215250754874 "C12H16O6" "O6" "CHO" 12 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.094041541428 257.10196469636 -2.5252550511568 2.53 257 256.81423636508 0.185763634920136 5 0.5 1.33333333333333 -1 19.6995914034 18 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 67634925.9743873 343.0446095 271.55433605433 "C17H10O8" "O8" "CHO" 17 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.03733304784 343.04484374956 -0.684865473455804 0.68 343 342.661562824414 0.338437175585909 13 0.470588235294118 0.588235294117647 5 26.3105820998 25 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 131698366.38028 343.060810161849 306.303104729377 "C21H10O5" "O5" "CHO" 21 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.053533709689 343.06009988266 2.0765146944482 2.08 343 342.677745396459 0.322254603540614 17 0.238095238095238 0.476190476190476 12 26.3117556485 26 1 44 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" 141328241.046816 343.101742947235 451.159273770574 "C15H18O9" "O9" "CHO" 15 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.094466495075 343.10235862706 -1.79973628716343 1.8 343 342.718632475931 0.281367524068514 7 0.6 1.2 -2 26.3150063211462 24 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 34597475.9716804 343.138415409358 331.43965183015 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131138957198 343.13874413236 -0.960809948451312 0.96 343 342.755263989256 0.244736010744305 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 21225097.3874204 191.127695772814 320.254485818984 "C9H18O4" "O4" "CHO" 9 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.120419320654 191.12778551556 -0.472031075385772 0.47 191 190.914280880259 0.0857191197414409 1 0.444444444444444 2 -3 14.6246545433385 13 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 306047533 191.142944475175 499.985852991097 "C13H18O" "O" "CHO" 13 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.135668023015 191.14304164866 -0.511074465926227 0.51 191 190.929512555782 0.0704874442177186 5 0.0769230769230769 1.38461538461538 4 14.6258280920385 14 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 25661012.3479961 193.03419465889 570.479752234975 "C6H8O7" "O7" "CHO" 6 8 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.02691820673 193.03427906346 -0.439545511596473 0.44 193 192.818650952646 0.181349047353507 3 1.16666666666667 1.33333333333333 -4 14.7713078931769 13 0.9 14 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 101367721.15723 343.175951682021 606.197914695425 "C17H26O7" "O7" "CHO" 17 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.168675229861 343.17512963766 2.40245358643881 2.4 343 342.792758348581 0.207241651418713 5 0.411764705882353 1.52941176470588 -2 26.3206040911923 24 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 594443514.053135 343.210931027628 371.977404956547 "C18H30O6" "O6" "CHO" 18 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.203654575468 343.21151514296 -1.70692312643832 1.71 343 342.827698635939 0.172301364061468 4 0.333333333333333 1.66666666666667 -2 26.3234029762154 24 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 106525627.727393 259.153722759661 517.057639096955 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446307501 259.15400026546 -1.07499368286033 1.07 259 258.864349397656 0.135650602344242 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 133248631.117119 259.153722759835 470.910302282452 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446307675 259.15400026546 -1.07499300883249 1.07 259 258.86434939783 0.135650602170472 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 91159620.9835058 259.15372323861 576.228193508224 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.14644678645 259.15400026546 -1.07313834250709 1.07 259 258.86434987607 0.135650123930077 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 85195142.5113553 259.153723238901 583.835925394186 "C13H22O5" "O5" "CHO" 13 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.146446786741 259.15400026546 -1.07313721509038 1.07 259 258.864349876361 0.135650123639323 3 0.384615384615385 1.69230769230769 -2 19.8574402933308 18 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 56030460.3468457 285.082127290856 184.687760319344 "C9H16O10" "O10" "CHO" 9 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.074850838696 285.08162318556 1.77455094865577 1.77 285 284.763802040718 0.236197959282379 2 1.11111111111111 1.77777777777778 -8 21.8518728256462 19 0.9 20 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 66824842.5 193.158416876848 534.08724134766 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151140424688 193.15869171246 -1.43030955421999 1.43 193 192.942734462966 0.0572655370338282 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 52283892.8636436 193.158777480649 603.228373770017 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151501028489 193.15869171246 0.446357111635054 0.45 193 192.943094664114 0.0569053358862561 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 24158813.4295672 193.158778623119 799.70337448269 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151502170959 193.15869171246 0.45230278190382 0.45 193 192.943095805308 0.0569041946919526 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 39856366.0920485 193.159138101845 652.886061866422 "C13H20O" "O" "CHO" 13 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.151861649685 193.15869171246 2.32310726088107 2.32 193 192.943454882637 0.0565451173631004 4 0.0769230769230769 1.53846153846154 3 14.7808780969462 14 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 35684879.0143421 195.050484057154 192.843487962193 "C6H10O7" "O7" "CHO" 6 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.043207604994 195.04992912726 2.85982643173901 2.86 195 194.832688944156 0.167311055844294 2 1.16666666666667 1.66666666666667 -5 14.9263578980846 13 0.9 14 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 119040375.056861 261.148075184002 553.646211268833 "C16H20O3" "O3" "CHO" 16 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.140798731842 261.14852095706 -1.71358379837919 1.71 261 260.856474910263 0.143525089737011 7 0.1875 1.25 4 20.0108649619154 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 99605443.83 261.148641982929 603.541433667251 "C16H20O3" "O3" "CHO" 16 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.141365530769 261.14852095706 0.465231159119238 0.47 261 260.857041076297 0.142958923702736 7 0.1875 1.25 4 20.0108649619154 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 61288745.6339155 261.169596552654 589.256127523527 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162320100494 261.16965032926 -0.206704052861045 0.21 261 260.877972247963 0.122027752037468 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 216420241.154642 195.101305796369 393.632255338758 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094029344209 195.10157076566 -1.36515941219305 1.37 195 194.883453935363 0.116546064637333 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 188419268.263884 195.101306595016 470.057621588623 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094030142856 195.10157076566 -1.36104466372816 1.36 195 194.883454733118 0.116545266882099 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 112490834.688921 195.101306955531 563.177702590349 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094030503371 195.10157076566 -1.35918723687139 1.36 195 194.88345509323 0.116544906769661 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 34956784.6603303 195.101673011887 590.726382842858 "C11H14O3" "O3" "CHO" 11 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.094396559727 195.10157076566 0.526786083470612 0.53 195 194.883820740845 0.116179259155473 5 0.272727272727273 1.27272727272727 2 14.9303303318077 14 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 22444632.9752297 263.127158569519 524.091789663732 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.119882117359 263.12778551556 -2.39182940237487 2.39 263 262.833348433591 0.166651566408575 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 160957215.059434 263.1271586 479.294330677274 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.11988214784 263.12778551556 -2.39171311570245 2.39 263 262.833348464038 0.166651535961648 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 98687587.2649183 263.127731809573 541.748346 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.120455357413 263.12778551556 -0.20489048413486 0.2 263 262.83392103356 0.166078966439557 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 20318376.5842127 195.174098672467 478.723635492621 "C13H22O" "O" "CHO" 13 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.166822220307 195.17434177626 -1.25203569907944 1.25 195 194.956165530285 0.0438344697150796 3 0.0769230769230769 1.69230769230769 2 14.9359281018538 14 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 46616216.9502507 195.174464925586 539.876853208591 "C13H22O" "O" "CHO" 13 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.167188473426 195.17434177626 0.63424375124747 0.63 195 194.956531374442 0.0434686255575798 3 0.0769230769230769 1.69230769230769 2 14.9359281018538 14 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 49255249.9217599 197.080339332179 199.575437176967 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073062880019 197.08083532416 -2.52962836264469 2.53 197 196.860277664647 0.13972233535327 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 116773273.210649 197.080710976176 266.714963737838 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073434524016 197.08083532416 -0.634190880139342 0.63 197 196.860648893663 0.139351106337301 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 163410080.852839 197.080711370722 336.756270753007 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073434918562 197.08083532416 -0.632178642881782 0.63 197 196.860649287768 0.139350712231817 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 113426326.141958 197.080711785411 397.104243105918 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073435333251 197.08083532416 -0.63006367376697 0.63 197 196.860649701994 0.139350298005866 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 70675416.8617558 197.080712592218 479.689570275307 "C10H12O4" "O4" "CHO" 10 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.073436140058 197.08083532416 -0.625948850746787 0.63 197 196.8606505079 0.139349492099768 5 0.4 1.2 1 15.0825814516923 14 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 82384172.3425496 263.200487843713 662.7254354 "C17H26O2" "O2" "CHO" 17 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.193211391553 263.20055652616 -0.261953566992898 0.26 263 262.906595827663 0.0934041723372161 5 0.117647058823529 1.52941176470588 3 20.1687138518462 19 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 22935621.8636681 264.997950105301 301.123453 "C11H4O8" "O8" "CHO" 11 4 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 263.990673653141 264.99789355816 0.214201283066556 0.21 265 264.702051026832 0.297948973168275 10 0.727272727272727 0.363636363636364 2 20.3069705466154 19 0.9 24 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" 40588967.022738 265.048897201862 169.308515724861 "C16H8O4" "O4" "CHO" 16 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.041620749702 265.04953519656 -2.41626564840911 2.42 265 264.75294123541 0.247058764590406 13 0.25 0.5 9 20.3109429803385 20 1 34 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" 68506575.6587014 197.153501295288 578.190073420853 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.146224843128 197.15360633476 -0.535516154276825 0.54 197 196.933357934454 0.0666420655458637 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 59925115.377994 197.153501667965 645.51245937751 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.146225215805 197.15360633476 -0.533616157514563 0.53 197 196.933358306715 0.0666416932850211 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 130850312.847297 197.1535020573 697.028510939913 "C12H20O2" "O2" "CHO" 12 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.14622560514 197.15360633476 -0.531631234316889 0.53 197 196.933358695615 0.066641304384774 3 0.166666666666667 1.66666666666667 1 15.0881792217385 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 38140943.4304998 197.189594388953 663.60434963523 "C13H24O" "O" "CHO" 13 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.182317936793 197.18999184006 -2.02592726595045 2.03 197 196.969410726248 0.0305892737517013 2 0.0769230769230769 1.84615384615385 1 15.0909781067615 14 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 64423692.5828482 199.059863859595 260.401109956204 "C9H10O5" "O5" "CHO" 9 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.052587407435 199.06009988266 -1.19171916951559 1.19 199 198.837591837291 0.162408162708829 5 0.555555555555556 1.11111111111111 0 15.2348325715769 14 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 24753251.1066146 357.060732947838 300.535125332901 "C18H12O8" "O8" "CHO" 18 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.053456495678 357.06049381336 0.671625211494203 0.67 357 356.662035743596 0.33796425640395 13 0.444444444444444 0.666666666666667 5 27.3887090277846 26 0.9 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 32959534.0523894 357.080583043352 391.523786855691 "C15H16O10" "O10" "CHO" 15 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.073306591192 357.08162318556 -2.92114626033883 2.92 357 356.681863674316 0.318136325683952 8 0.666666666666667 1.06666666666667 -2 27.3903343641077 25 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 41577484.59 357.117711213673 503.171117183942 "C16H20O9" "O9" "CHO" 16 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.110434761513 357.11800869086 -0.835350941675658 0.84 357 356.71895038699 0.281049613009657 7 0.5625 1.25 -2 27.3931332491308 25 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 20373907.5938803 357.133108953088 702.760855442279 "C20H20O6" "O6" "CHO" 20 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.125832500928 357.13326482396 -0.437684823080732 0.44 357 356.734330933152 0.265669066847977 11 0.3 1 5 27.3943067978308 26 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 72037708.1539822 357.169338726745 756.996110826962 "C21H24O5" "O5" "CHO" 21 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.162062274585 357.16965032926 -0.874889686355702 0.87 357 356.77052025232 0.229479747679932 10 0.238095238095238 1.14285714285714 5 27.3971056828538 26 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 230359046.746932 265.215744023371 299.089839109936 "C17H28O2" "O2" "CHO" 17 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.208467571211 265.21620658996 -1.75076368018746 1.75 265 264.919601754267 0.0803982457329084 4 0.117647058823529 1.64705882352941 2 20.3237638567538 19 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 46681761.2472686 265.252841444825 726.748450668868 "C18H32O" "O" "CHO" 18 32 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.245564992665 265.25259209526 0.943628193082921 0.94 265 264.956657752409 0.0433422475911129 3 0.0555555555555556 1.77777777777778 2 20.3265627417769 19 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 53026012.2938136 199.168827191644 691.0287488 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161550739484 199.16925639856 -2.16594447514382 2.17 199 198.94643349991 0.0535665000898291 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 60073951.7495473 199.169204374221 661.200767398167 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161927922061 199.16925639856 -0.262534481492313 0.26 199 198.946810261322 0.0531897386782703 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 34707392.7894407 199.169205565725 855.6746479 "C12H22O2" "O2" "CHO" 12 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.161929113565 199.16925639856 -0.256521700349995 0.26 199 198.946811451495 0.0531885485047212 2 0.166666666666667 1.83333333333333 0 15.2432292266462 14 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 58335579.0734427 201.054443621987 543.122009116493 "C12H8O3" "O3" "CHO" 12 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.047167169827 201.05462057426 -0.884552755863889 0.88 201 200.829944434102 0.170055565898281 9 0.25 0.666666666666667 6 15.3882572401615 15 1 26 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 104908534.957429 201.075265940876 201.50386279658 "C9H12O5" "O5" "CHO" 9 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.067989488716 201.07574994646 -2.4192055173359 2.42 201 200.850743502603 0.149256497396578 4 0.555555555555556 1.33333333333333 -1 15.3898825764846 14 0.9 20 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 146374914.521394 267.144043007651 143.606349019739 "C11H22O7" "O7" "CHO" 11 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.136766555491 267.14382951006 0.802210058266383 0.8 267 266.845747582675 0.154252417325324 1 0.636363636363636 2 -6 20.4720425429154 18 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 523083598.396514 267.158694267095 588.2485865 "C15H22O4" "O4" "CHO" 15 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.151417814935 267.15908564316 -1.47050152211797 1.47 267 266.860382482391 0.139617517608599 5 0.266666666666667 1.46666666666667 1 20.4732160916154 19 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 160360350.520291 267.195614523553 588.497625463138 "C16H26O3" "O3" "CHO" 16 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.188338071393 267.19547114846 0.538622743685577 0.54 267 266.897261513361 0.102738486638771 4 0.1875 1.625 1 20.4760149766385 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 299911872.477299 267.1962006 629.962539895542 "C16H26O3" "O3" "CHO" 16 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.18892414784 267.19547114846 2.7403527112613 2.74 267 266.89784693539 0.102153064609922 4 0.1875 1.625 1 20.4760149766385 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 68638204.4721134 201.127530486583 468.350589929416 "C14H16O" "O" "CHO" 14 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.120254034423 201.12739158486 0.69409127864416 0.69 201 200.902949689252 0.0970503107482159 7 0.0714285714285714 1.14285714285714 6 15.3938550102077 15 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 161432247.744808 201.148202647562 484.865403804337 "C11H20O3" "O3" "CHO" 11 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.140926195402 201.14852095706 -1.59042682612788 1.59 201 200.923598767511 0.0764012324888483 2 0.272727272727273 1.81818181818182 -1 15.3954803465308 14 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 108919164.550995 203.070218744671 418.939038656056 "C12H10O3" "O3" "CHO" 12 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.062942292511 203.07027063806 -0.256817942096159 0.26 203 202.843468724276 0.156531275724376 8 0.25 0.833333333333333 5 15.5433072450692 15 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 119142015.463902 203.091188340503 261.359766095941 "C9H14O5" "O5" "CHO" 9 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.083911888343 203.09140001026 -1.04743497385231 1.05 203 202.86441490527 0.135585094730402 3 0.555555555555556 1.55555555555556 -2 15.5449325813923 14 0.9 20 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 88142895.4151489 361.184761674803 587.358897391807 "C17H28O8" "O8" "CHO" 17 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.177485222643 361.18569432376 -2.58941492814851 2.59 361 360.781459543242 0.218540456757864 4 0.470588235294118 1.64705882352941 -4 27.7060321439692 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 638861629.351148 269.174623642775 659.407655877416 "C15H24O4" "O4" "CHO" 15 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.167347190615 269.17473570696 -0.417889001797121 0.42 269 268.874060853321 0.125939146678945 4 0.266666666666667 1.6 0 20.6282660965231 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 38636418.9795312 269.189441153459 548.244455204438 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182164701299 269.18999184006 -2.05340501153639 2.05 269 268.88886181864 0.111138181359763 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 34787813.5711095 269.189441662374 587.920377 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182165210214 269.18999184006 -2.05150736080729 2.05 269 268.888862326987 0.111137673012934 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 25057828.0730095 205.049879260367 441.740553989843 "C11H8O4" "O4" "CHO" 11 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.042602808207 205.04953519656 1.68623514032023 1.69 205 204.820918733354 0.179081266645653 8 0.363636363636364 0.727272727272727 4 15.6955583649538 15 1 24 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 102562977.431735 205.085738556457 386.446023339119 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078462104297 205.08592070186 -0.892526340792066 0.89 205 204.856737988634 0.143262011366033 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 43556549.4586266 205.085739395504 509.453986950212 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078462943344 205.08592070186 -0.888414942944934 0.89 205 204.856738826744 0.143261173255922 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 92228815.2568331 205.085741375682 794.150402331336 "C12H12O3" "O3" "CHO" 12 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.078464923522 205.08592070186 -0.878711911453422 0.88 205 204.856740804711 0.143259195288977 7 0.25 1 4 15.6983572499769 15 1 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 402090523.272683 205.122003913835 467.921777438993 "C13H16O2" "O2" "CHO" 13 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.114727461675 205.12230620716 -1.48099712728122 1.48 205 204.89296285179 0.107037148210054 6 0.153846153846154 1.23076923076923 4 15.701156135 15 1 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 225794026.105789 205.143291812027 467.630911643978 "C10H20O4" "O4" "CHO" 10 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.136015359867 205.14343557936 -0.704272260634763 0.7 205 204.914226979725 0.0857730202753544 1 0.4 2 -3 15.7027814713231 14 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 52116534.0735626 205.158277263762 724.601578726955 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151000811602 205.15869171246 -2.03010857833722 2.03 205 204.92919569857 0.0708043014296322 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 42345267.7779147 205.158670797058 615.6580458 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151394344898 205.15869171246 -0.102450449018158 0.1 205 204.929588792444 0.0704112075564183 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 77269012.9304935 205.15867079764 616.592161533885 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.15139434548 205.15869171246 -0.102447598095551 0.1 205 204.929588793025 0.0704112069750522 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 131532423.08988 205.158671202293 678.739307433692 "C14H20O" "O" "CHO" 14 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 204.151394750133 205.15869171246 -0.100465475849853 0.1 205 204.929589197226 0.070410802773921 5 0.0714285714285714 1.42857142857143 4 15.7039550200231 15 1 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 107512109.898926 207.065405522783 391.903681031908 "C11H10O4" "O4" "CHO" 11 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.058129070623 207.06518526036 1.06893343151703 1.07 207 206.83419444114 0.165805558860143 7 0.363636363636364 0.909090909090909 3 15.8506083698615 15 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 39821345.8007275 271.226049458266 810.6785914 "C16H30O3" "O3" "CHO" 16 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.218773006106 271.22677127606 -2.67123481450825 2.67 271 270.92319602842 0.076803971580091 2 0.1875 1.875 -1 20.7861149864538 19 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 46673043.649049 273.096801618972 171.979658158088 "C12H16O7" "O7" "CHO" 12 16 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.089525166812 273.09687931866 -0.285566627229289 0.29 273 272.791859290551 0.208140709449253 5 0.583333333333333 1.33333333333333 -2 20.9299694512692 19 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 93127271.1876855 207.122593741018 370.939351640217 "C9H18O5" "O5" "CHO" 9 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.115317288858 207.12270013786 -0.516200558984943 0.52 207 206.891318802499 0.108681197500516 1 0.555555555555556 2 -4 15.8550325912077 14 0.9 20 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 181566239.443917 367.101864488525 304.193896980526 "C17H18O9" "O9" "CHO" 17 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.094588036365 367.10235862706 -1.34975645945954 1.35 367 366.691955267101 0.308044732898622 9 0.529411764705882 1.05882352941176 0 28.1611601673 26 0.9 36 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 146241796.68688 367.175497511433 481.609991711358 "C19H26O7" "O7" "CHO" 19 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.168221059273 367.17512963766 1.00465783706916 1 367 366.765506070718 0.234493929281825 7 0.368421052631579 1.36842105263158 0 28.1667579373462 26 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 99490821.68 273.205847617233 604.236941486458 "C15H28O4" "O4" "CHO" 15 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.198571165073 273.20603583456 -0.691470664866251 0.69 273 272.900783527076 0.0992164729240699 2 0.266666666666667 1.86666666666667 -2 20.9383661063385 19 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 76770052.1551255 273.22099917518 701.301977228423 "C19H28O" "O" "CHO" 19 28 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.21372272302 273.22129196766 -1.07559779514036 1.08 273 272.915918166658 0.0840818333420543 6 0.0526315789473684 1.47368421052632 5 20.9395396550385 20 1 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 79823818.6958271 275.091037046468 455.888866454442 "C15H14O5" "O5" "CHO" 15 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.083760594308 275.09140001026 -1.32428054547529 1.32 275 274.783867936953 0.216132063047269 9 0.333333333333333 0.933333333333333 4 21.0833941198538 20 0.9 32 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 163569628.795318 207.173806140478 778.8869897 "C14H22O" "O" "CHO" 14 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.166529688318 207.17434177626 -2.59807342545042 2.6 207 206.942474017737 0.0575259822632574 4 0.0714285714285714 1.57142857142857 3 15.8590050249308 15 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 56224339.934727 275.127165415726 527.1060224 "C16H18O4" "O4" "CHO" 16 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.119888963566 275.12778551556 -2.26214827517147 2.26 275 274.819955964951 0.18004403504915 8 0.25 1.125 4 21.0861930048769 20 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 68294477.6113937 209.044265184133 237.124249409052 "C10H8O5" "O5" "CHO" 10 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.036988731973 209.04444981886 -0.887509130686923 0.89 209 208.810844490114 0.189155509886319 7 0.5 0.8 2 16.0028594897462 15 0.9 22 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 21435287.950198 275.164524267354 570.428371401183 "C17H22O3" "O3" "CHO" 17 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.157247815194 275.16417102086 1.28848132528283 1.29 275 274.857273101351 0.142726898648561 7 0.176470588235294 1.29411764705882 4 21.0889918899 20 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 68984374.3016104 209.066167372707 263.756142790031 "C7H12O7" "O7" "CHO" 7 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.058890920547 209.06557919106 2.82699597407883 2.83 209 208.832722222508 0.167277777491734 2 1 1.71428571428571 -5 16.0044848260692 14 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 40978122.9694206 369.169078012127 670.857667536735 "C22H24O5" "O5" "CHO" 22 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.161801559967 369.16965032926 -1.5545261093543 1.55 369 368.756860521615 0.243139478384705 11 0.227272727272727 1.09090909090909 6 28.3201826059308 27 1 46 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 25366956.4332936 369.174784632822 344.612280233247 "C15H28O10" "O10" "CHO" 15 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.167508180662 369.17552356836 -2.00706341951824 2.01 369 368.762560770247 0.237439229753306 2 0.666666666666667 1.86666666666667 -8 28.3206343935538 25 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 25827799.8242038 227.199975310126 735.503853389718 "C14H26O2" "O2" "CHO" 14 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.192698857966 227.20055652616 -2.56956142672768 2.57 227 226.946281787984 0.0537182120155819 2 0.142857142857143 1.85714285714286 0 17.3994830826154 16 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 358016339.728053 369.2261934 649.150666453537 "C20H32O6" "O6" "CHO" 20 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.21891694784 369.22716520676 -2.63920921838364 2.64 369 368.813912133936 0.186087866064042 5 0.3 1.6 -1 28.3246068272769 26 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 58551000.709083 371.169338777584 520.472425520938 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162062325424 371.17004425996 -1.90587433928578 1.91 371 370.754887778032 0.245112221967872 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 79919824.7237241 371.169339464419 550.7375141 "C18H26O8" "O8" "CHO" 18 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.162063012259 371.17004425996 -1.90401883767753 1.9 371 370.7548884641 0.245111535899809 6 0.444444444444444 1.44444444444444 -2 28.4740590621385 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 146655425.446417 229.085694816875 527.82043073172 "C14H12O3" "O3" "CHO" 14 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.078418364715 229.08592070186 -0.990382985962434 0.99 229 228.829895683486 0.170104316514056 9 0.214285714285714 0.857142857142857 6 17.5445110961308 17 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 449357761.683002 371.242277677745 663.623620386627 "C20H34O6" "O6" "CHO" 20 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.235001225585 371.24281527056 -1.45203131319821 1.45 371 370.827745233966 0.172254766034428 4 0.3 1.7 -2 28.4796568321846 26 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 23368995.118415 371.315242428928 961.680678309249 "C22H42O4" "O4" "CHO" 22 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 370.307965976768 371.31558628116 -0.92855748075937 0.93 371 370.900628512056 0.0993714879444383 2 0.181818181818182 1.90909090909091 -2 28.4852546022308 26 0.9 46 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 218451883.217759 373.1491438 345.041589856661 "C17H24O9" "O9" "CHO" 17 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.14186734784 373.14930881846 -0.443428902991553 0.44 373 372.732482132473 0.267517867526692 6 0.529411764705882 1.41176470588235 -3 28.6263101820231 26 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 56888622.4572788 209.15340895383 363.246933271392 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.14613250167 209.15360633476 -0.948280554848237 0.95 209 208.919866388902 0.0801336110976081 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 64406547.3757116 209.153409809934 501.296668655706 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133357774 209.15360633476 -0.944167555932363 0.94 209 208.91986724405 0.0801327559495348 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 75479094.8025652 209.153409810341 478.536377563921 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133358181 209.15360633476 -0.944165600578897 0.94 209 208.919867244457 0.0801327555429907 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 59697722.3276611 209.153410196832 538.893028706297 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146133744672 209.15360633476 -0.942308773581392 0.94 209 208.919867630516 0.0801323694835503 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 60692844.6513381 209.153410592301 588.487235180459 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134140141 209.15360633476 -0.94040881343261 0.94 209 208.919868025544 0.0801319744561511 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 76287092.3270738 209.153411005601 646.563770812285 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134553441 209.15360633476 -0.938423187372326 0.94 209 208.919868438382 0.0801315616176339 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 39378925.315382 209.153411005834 685.223531326954 "C13H20O2" "O2" "CHO" 13 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.146134553674 209.15360633476 -0.938422067959789 0.94 209 208.919868438615 0.0801315613849169 4 0.153846153846154 1.53846153846154 2 16.0112561448154 15 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 30959969.1419188 209.189946592555 743.383461332058 "C14H24O" "O" "CHO" 14 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.182670140395 209.18999184006 -0.21734520442631 0.22 209 208.956363229374 0.0436367706264207 3 0.0714285714285714 1.71428571428571 2 16.0140550298385 15 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 213713984.166629 211.059857416649 650.755189489761 "C10H10O5" "O5" "CHO" 10 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.052580964489 211.06009988266 -1.15431102946017 1.15 211 210.824186094336 0.175813905663603 6 0.5 1 1 16.1579094946538 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 36884470.7095152 211.096069261236 265.9349812 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.088792809076 211.09648538796 -1.98071833545636 1.98 211 210.860357504454 0.139642495545758 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 59620341.4082084 279.195041906561 615.748747438136 "C17H26O3" "O3" "CHO" 17 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.187765454401 279.19547114846 -1.54299344647209 1.54 279 278.883290228555 0.116709771444505 5 0.176470588235294 1.52941176470588 2 21.3990918997154 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 36722352.26 431.316800515753 705.5575778 "C27H42O4" "O4" "CHO" 27 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.309524063593 431.31558628116 2.82177020288786 2.82 431 430.835188323092 0.164811676908187 7 0.148148148148148 1.55555555555556 3 33.1006392176154 31 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 34227785.3104965 431.38893452368 898.82521835065 "C29H50O2" "O2" "CHO" 29 50 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.38165807152 431.38835729176 1.34120938754621 1.34 431 430.907241785541 0.0927582144588541 5 0.0689655172413793 1.72413793103448 3 33.1062369876615 31 0.9 60 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 33541105.6645623 281.101559708571 670.923534395635 "C14H16O6" "O6" "CHO" 14 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.094283256411 281.10196469636 -1.44589808919275 1.45 281 280.787679195756 0.212320804244257 7 0.428571428571429 1.14285714285714 1 21.5457452495538 20 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 32800747.6875107 281.11673709507 466.545843538347 "C18H16O3" "O3" "CHO" 18 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.10946064291 281.11722082946 -1.72694770427205 1.73 281 280.802839635049 0.197160364950605 11 0.166666666666667 0.888888888888889 8 21.5469187982538 21 1 38 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 109328859.866797 281.13761021831 498.056645349472 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.13033376615 281.13835020166 -2.64156808744398 2.64 281 280.823689451173 0.176310548826507 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 31163477.4746447 281.137610738539 562.742918830601 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.130334286379 281.13835020166 -2.63971098613333 2.64 281 280.823689970822 0.176310029178353 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 164382441.487488 281.138243293062 553.410560697081 "C15H20O5" "O5" "CHO" 15 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.130966840902 281.13835020166 -0.381637914647798 0.38 281 280.824321819029 0.175678180971431 6 0.333333333333333 1.33333333333333 1 21.5485441345769 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 1021915151.32597 281.174303000536 570.721836362571 "C16H24O4" "O4" "CHO" 16 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.167026548376 281.17473570696 -1.54445878000841 1.54 281 280.860341261911 0.13965873808894 5 0.25 1.5 1 21.5513430196 20 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 48215104.0889034 211.16893742342 538.612081293879 "C13H22O2" "O2" "CHO" 13 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.16166097126 211.16925639856 -1.51776084434335 1.52 211 210.933144301397 0.0668556986026374 3 0.153846153846154 1.69230769230769 1 16.1663061497231 15 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 48142802.3928772 379.24796087979 498.800328480548 "C22H34O5" "O5" "CHO" 22 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.24068442763 379.24790064826 0.15924127812844 0.16 379 378.824489218628 0.175510781372282 6 0.227272727272727 1.54545454545455 1 29.0954326304692 27 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 142465462.631132 283.139515447227 164.083264601362 "C11H22O8" "O8" "CHO" 11 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.132238995067 283.13874413236 2.73387709870507 2.73 283 282.823359334828 0.176640665172329 1 0.727272727272727 2 -7 21.7024205907846 19 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 45223769.1211995 213.061044351226 147.620537644167 "C6H12O8" "O8" "CHO" 6 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.053767899066 213.06049381336 2.59621826800518 2.6 213 212.823138485704 0.176861514295524 1 1.33333333333333 2 -7 16.3117859508615 14 0.9 14 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 84529873.3672694 213.075522909745 430.96783927501 "C10H12O5" "O5" "CHO" 10 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.068246457585 213.07574994646 -1.07058326180321 1.07 213 212.837600877336 0.16239912266434 5 0.5 1.2 0 16.3129594995615 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 47325184.2603555 213.075656020311 261.843191017496 "C10H12O5" "O5" "CHO" 10 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.068379568151 213.07574994646 -0.442905015879928 0.44 213 212.837733839269 0.16226616073078 5 0.5 1.2 0 16.3129594995615 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 28190415.0368229 213.075938554017 199.878595060551 "C10H12O5" "O5" "CHO" 10 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.068662101857 213.07574994646 0.889370240390369 0.89 213 212.838016057496 0.161983942504435 5 0.5 1.2 0 16.3129594995615 15 0.9 22 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 147671899.849254 381.211926465294 334.341271018819 "C17H32O9" "O9" "CHO" 17 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.204650013134 381.21190907366 0.0457428231332879 0.05 381 380.786261822614 0.21373817738629 2 0.529411764705882 1.88235294117647 -7 29.2465102016538 26 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 54385115.0168731 381.226910847092 549.23542700163 "C21H32O6" "O6" "CHO" 21 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.219634394932 381.22716520676 -0.66898088633578 0.67 381 380.801229472717 0.198770527282932 6 0.285714285714286 1.52380952380952 0 29.2476837503538 27 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 74666461.98 235.097059185939 412.6987125 "C13H14O4" "O4" "CHO" 13 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.089782733779 235.09648538796 2.45118762681673 2.45 235 234.834547709392 0.16545229060759 7 0.307692307692308 1.07692307692308 3 18.0068622258308 17 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 277067004.611254 311.16936123622 577.018252345577 "C13H26O8" "O8" "CHO" 13 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.16208478406 311.17004425996 -2.20215098318091 2.2 311 310.821906747606 0.178093252394262 1 0.615384615384615 2 -7 23.8586744467538 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 23191839.8649863 283.226488366256 694.314937771944 "C17H30O3" "O3" "CHO" 17 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.219211914096 283.22677127606 -1.00244700598169 1 283 282.910235139118 0.0897648608817008 3 0.176470588235294 1.76470588235294 0 21.7091919095308 20 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 64232974.0060399 283.262312527003 886.798229822944 "C18H34O2" "O2" "CHO" 18 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.255036074843 283.26315678136 -2.99110467161851 2.99 283 282.946019298287 0.0539807017125895 2 0.111111111111111 1.88888888888889 0 21.7119907945538 20 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 122098805.360303 311.220928810787 653.406173425793 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.213652358627 311.22168589836 -2.44053595719021 2.44 311 310.873416741358 0.126583258641801 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 40871233.0557649 285.132519162283 641.424390364091 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125242710123 285.13326482396 -2.62441193147405 2.62 285 284.814137644131 0.185862355869176 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 61287668.3784668 213.184915977759 484.027891180788 "C13H24O2" "O2" "CHO" 13 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.177639525599 213.18490646236 0.0448463797672927 0.04 213 212.946871796073 0.0531282039273435 2 0.153846153846154 1.84615384615385 0 16.3213561546308 15 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 176597817.432248 215.091434679221 281.464388588087 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084158227061 215.09140001026 0.161940805533831 0.16 215 214.851261661721 0.148738338279429 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 120984570.329674 215.091435562605 399.568320184562 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084159110445 215.09140001026 0.166067144682756 0.17 215 214.851262544118 0.148737455881815 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 22510415.3759985 215.091438076439 734.035731291729 "C10H14O5" "O5" "CHO" 10 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.084161624279 215.09140001026 0.17780941262271 0.18 215 214.851265055145 0.148734944854795 4 0.5 1.4 -1 16.4680095044692 15 0.9 22 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 32389295.609082 215.106677055812 590.137797792121 "C14H14O2" "O2" "CHO" 14 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.099400603652 215.10665614336 0.097676368810219 0.1 215 214.866487018538 0.133512981462303 8 0.142857142857143 1 6 16.4691830531692 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 321385742.61937 285.169350115764 682.028753396412 "C15H24O5" "O5" "CHO" 15 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.162073663604 285.16965032926 -1.05648685657095 1.06 285 284.85092747184 0.149072528159877 4 0.333333333333333 1.6 -1 21.8586441443923 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 305671276.771356 285.205541309425 675.442303191509 "C16H28O4" "O4" "CHO" 16 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.198264857265 285.20603583456 -1.74007091589171 1.74 285 284.887078254091 0.112921745909091 3 0.25 1.75 -1 21.8614430294154 20 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 66621459.6006538 215.163840765323 640.035691588118 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156564313163 215.16417102086 -1.54212194280283 1.54 215 214.92358689854 0.0764131014600196 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 36571150.6044829 215.163841189884 676.459016365203 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156564737724 215.16417102086 -1.54013946013634 1.54 215 214.923587322627 0.0764126773730709 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 35509323.0879319 215.163841594246 753.596965413835 "C12H22O3" "O3" "CHO" 12 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.156565142086 215.16417102086 -1.5382512965836 1.54 215 214.923587726537 0.0764122734626085 2 0.25 1.83333333333333 -1 16.4736072745154 15 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 52073438.6399118 217.0858459 448.1704415 "C13H12O3" "O3" "CHO" 13 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.07856944784 217.08592070186 -0.346178985663055 0.35 217 216.843445905113 0.156554094886786 8 0.230769230769231 0.923076923076923 5 16.6214341730538 16 1 28 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 87444033.9537855 217.106448388644 292.916984472326 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099171936484 217.10705007406 -2.78430227478043 2.78 217 216.864025388834 0.135974611165665 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 24504500.2285019 217.1064493 427.701118857417 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.09917284784 217.10705007406 -2.78008495855204 2.78 217 216.864026299173 0.135973700827293 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 142391097.311808 217.106877656987 327.759892835432 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099601204827 217.10705007406 -0.797859283596913 0.8 217 216.864454177852 0.135545822147549 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 96307109.874889 217.106878113419 382.557576263478 "C10H16O5" "O5" "CHO" 10 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.099601661259 217.10705007406 -0.795747144789024 0.8 217 216.864454633775 0.135545366225216 3 0.5 1.6 -2 16.6230595093769 15 0.9 22 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 52974993.3508724 391.122395343951 212.123790919085 "C16H22O11" "O11" "CHO" 16 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.115118891791 391.12348799926 -2.80085353288592 2.8 391 390.685664583185 0.314335416815254 6 0.6875 1.375 -5 30.0089393497769 27 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 205214747.832142 217.122333915963 548.136571790681 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.115057463803 217.12230620716 0.128213199618541 0.13 217 216.879893178232 0.120106821768388 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 158982764.137869 217.1223343268 588.099590807542 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.11505787464 217.12230620716 0.130114209917842 0.13 217 216.87989358861 0.12010641139014 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 65821191.7988941 289.179529598855 656.229895528889 "C18H24O3" "O3" "CHO" 18 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.172253146695 289.17982108466 -1.0114985109353 1.01 289 288.856629152695 0.143370847304936 7 0.166666666666667 1.33333333333333 4 22.1671188178846 21 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 23185855.4085612 289.200647189796 656.800861814502 "C15H28O5" "O5" "CHO" 15 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.193370737636 289.20095045686 -1.05230409437238 1.05 289 288.877723163545 0.122276836454716 2 0.333333333333333 1.86666666666667 -3 22.1687441542077 20 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 87696660.7467185 291.070753885535 257.905754605491 "C11H14O9" "O9" "CHO" 11 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.063477433375 291.07105849946 -1.05016297700489 1.05 291 290.745741681441 0.254258318558925 5 0.818181818181818 1.27272727272727 -4 22.3125986190231 20 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 40118385.6532521 291.143402095723 275.53994920822 "C13H22O7" "O7" "CHO" 13 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.136125643563 291.14382951006 -1.47315104617616 1.47 291 290.818308771989 0.181691228011402 3 0.538461538461538 1.69230769230769 -4 22.3181963890692 20 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 82857738.3170458 217.158400021856 453.11082261837 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151123569696 217.15869171246 -1.34947530775757 1.35 217 216.915919012389 0.0840809876114292 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 42577513.38 217.158830285904 550.3790901 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151553833744 217.15869171246 0.641093906256598 0.64 217 216.916348796 0.0836512040001196 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 118047604.89118 217.158830696782 613.265140947554 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.151554244622 217.15869171246 0.642994784210762 0.64 217 216.916349206419 0.0836507935809152 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 30164608.3873574 217.15883112572 684.50176552318 "C15H20O" "O" "CHO" 15 20 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.15155467356 217.15869171246 0.64497921475405 0.64 217 216.916349634878 0.083650365121855 6 0.0666666666666667 1.33333333333333 5 16.6270319431 16 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 75234599.475688 219.065043895505 474.6673714 "C12H10O4" "O4" "CHO" 12 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.057767443345 219.06518526036 -0.648290848194573 0.65 219 218.820433910455 0.17956608954492 8 0.333333333333333 0.833333333333333 4 16.7736852929385 16 1 26 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 180869951.168303 219.101161038611 459.759590976443 "C13H14O3" "O3" "CHO" 13 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.093884586451 219.10157076566 -1.87867280084663 1.88 219 218.856510724836 0.143489275163574 7 0.230769230769231 1.07692307692308 4 16.7764841779615 16 1 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 125448803.785966 219.122486353046 295.110526218009 "C10H18O5" "O5" "CHO" 10 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.115209900886 219.12270013786 -0.980146290798909 0.98 219 218.877812227235 0.122187772765159 2 0.5 1.8 -3 16.7781095142846 15 0.9 22 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 79725228.4832404 293.174502356609 564.789563194678 "C17H24O4" "O4" "CHO" 17 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.167225904449 293.17473570696 -0.798687636025351 0.8 293 292.847141088178 0.152858911821681 6 0.235294117647059 1.41176470588235 2 22.4744199426769 21 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 23204817.6818334 399.050376036368 710.334619753966 "C23H10O7" "O7" "CHO" 23 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.043099584208 399.04992912726 1.12276562129493 1.12 399 398.604792821535 0.395207178464659 19 0.304347826086957 0.434782608695652 12 30.6186655903923 30 1 48 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" 135775690.484821 293.196731617147 535.024195969788 "C14H28O6" "O6" "CHO" 14 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.189455164987 293.19586507916 2.96567166162376 2.97 293 292.869345527325 0.130654472674621 1 0.428571428571429 2 -5 22.476045279 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 71907333.5495405 219.159053759892 504.567544473101 "C11H22O4" "O4" "CHO" 11 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.151777307732 219.15908564316 -0.146151768284628 0.15 219 218.914338802588 0.0856611974123211 1 0.363636363636364 2 -3 16.7809083993077 15 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 265381171.210717 219.174292944745 573.857224658959 "C15H22O" "O" "CHO" 15 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.167016492585 219.17434177626 -0.223826295108661 0.22 219 218.929560971231 0.0704390287693002 5 0.0666666666666667 1.46666666666667 4 16.7820819480077 16 1 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 61096287.8099862 399.201241511771 390.0442231 "C20H30O8" "O8" "CHO" 20 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.193965059611 399.20134438756 -0.258355972346157 0.26 399 398.755489839201 0.24451016079928 6 0.4 1.5 -2 30.6303129181077 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 68880009.41 399.23870792897 602.320624961962 "C21H34O7" "O7" "CHO" 21 34 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.23143147681 399.23772989286 2.4559490604679 2.46 399 398.792914421064 0.207085578936471 5 0.333333333333333 1.61904761904762 -2 30.6331118031308 28 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 69415764.5874256 295.17519379109 458.328139576218 "C13H26O7" "O7" "CHO" 13 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.16791733893 295.17512963766 0.218084387255166 0.22 295 294.84559853273 0.154401467269793 1 0.538461538461538 2 -6 22.6282963988846 20 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 32281531.2012814 401.091663257922 267.48553541679 "C13H20O14" "O14" "CHO" 13 20 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.084386805762 401.09258180236 -2.29587674068748 2.3 401 400.643800723542 0.356199276458256 4 1.07692307692308 1.53846153846154 -10 30.7757927192462 27 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 33025186.7375131 401.106755309701 247.9627296 "C17H20O11" "O11" "CHO" 17 20 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.099478857541 401.10783793546 -2.7058914500525 2.71 401 400.658875923401 0.341124076599101 8 0.647058823529412 1.17647058823529 -3 30.7769662679462 28 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 599974264.001122 221.116873599366 126.124646415335 "C13H16O3" "O3" "CHO" 13 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.109597147206 221.11722082946 -1.57753273145686 1.58 221 220.869972522939 0.130027477061446 6 0.230769230769231 1.23076923076923 3 16.9315341828692 16 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 104306280.425858 297.132515867684 537.373103129197 "C15H20O6" "O6" "CHO" 15 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.125239415524 297.13326482396 -2.5291875745048 2.53 297 296.800735046008 0.19926495399244 6 0.4 1.33333333333333 0 22.7789221824462 21 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 109545530.799075 297.133889917009 524.623069182119 "C15H20O6" "O6" "CHO" 15 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.126613464849 297.13326482396 2.11089790843705 2.11 297 296.802107561057 0.1978924389432 6 0.4 1.33333333333333 0 22.7789221824462 21 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 175565537.606648 297.1538196691 231.331950200993 "C12H24O8" "O8" "CHO" 12 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.14654321694 297.15439419616 -1.94000934049424 1.94 297 296.822015059409 0.177984940591386 1 0.666666666666667 2 -7 22.7805475187692 20 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 42756655.5368534 405.117552796063 214.618412354007 "C20H20O9" "O9" "CHO" 20 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.110276343903 405.11800869086 -1.12814452801321 1.13 405 404.665194917459 0.334805082541152 11 0.45 1 2 31.0854409414385 29 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 59458063.0560399 221.190133378424 655.832302400226 "C15H24O" "O" "CHO" 15 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 220.182856926264 221.18999184006 0.642821907122858 0.64 221 220.943150499473 0.0568495005271927 4 0.0666666666666667 1.6 3 16.9371319529154 16 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 28192061.3354649 223.045154148698 216.842556782121 "C7H10O8" "O8" "CHO" 7 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.037877696538 223.04484374956 1.3979557956845 1.4 223 222.796099936983 0.203900063017272 3 1.14285714285714 1.42857142857143 -5 17.0798128690308 15 0.9 16 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 36637715.1847931 297.2053828 572.885987090564 "C17H28O4" "O4" "CHO" 17 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.19810634784 297.20603583456 -2.20472226529282 2.2 297 296.873520614456 0.12647938554403 4 0.235294117647059 1.64705882352941 0 22.7845199524923 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 35254874.83 223.059460672288 410.51119880409 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052184220128 223.06009988266 -2.87864933295337 2.88 223 222.810390485781 0.189609514219342 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 25868613.9464507 223.059466635477 1259.57865638608 "C11H10O5" "O5" "CHO" 11 10 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.052190183317 223.06009988266 -2.85179435722881 2.85 223 222.810396442311 0.189603557688883 7 0.454545454545455 0.909090909090909 2 17.0809864177308 16 0.9 24 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 34860468.0935844 297.241828590001 772.828048667988 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.234552137841 297.24242133986 -2.00094774462861 2 297 296.909925708762 0.0900742912377837 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 159114839.309513 407.242033123565 597.8274613 "C23H34O6" "O6" "CHO" 23 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.234756671405 407.24281527056 -1.92535715407973 1.93 407 406.787303031248 0.212696968752084 7 0.260869565217391 1.47826086956522 1 31.2488876014154 29 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 87722805.3509705 407.278428098675 717.61612 "C24H38O5" "O5" "CHO" 24 38 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.271151646515 407.27920077586 -1.9018755868422 1.9 407 406.823657367404 0.176342632596402 6 0.208333333333333 1.58333333333333 1 31.2516864864385 29 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 73502423.5829436 409.134396236921 484.73379299279 "C16H24O12" "O12" "CHO" 16 24 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.127119784761 409.13405268536 0.841775869342407 0.84 409 408.677553115046 0.322446884954047 5 0.75 1.5 -7 31.3943674025538 28 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 402082496.7 409.186591363892 248.928266399431 "C21H28O8" "O8" "CHO" 21 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.179314911732 409.18569432376 2.19766190790026 2.2 409 408.729689960472 0.270310039528169 8 0.380952380952381 1.33333333333333 0 31.3983398362769 29 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 282085286.177095 409.206584131861 265.155366805492 "C18H32O10" "O10" "CHO" 18 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 408.199307679701 409.20682369596 -0.586880218763778 0.59 409 408.749660404338 0.25033959566241 3 0.555555555555556 1.77777777777778 -7 31.3999651726 28 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 138301166.227883 411.107081787681 219.444425639606 "C22H18O8" "O8" "CHO" 22 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.099805335521 411.10744400476 -0.883241284863361 0.88 411 410.648035947497 0.351964052503149 14 0.363636363636364 0.818181818181818 6 31.5461667348154 30 1 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 111803313.996823 299.148941666891 547.151204092306 "C15H22O6" "O6" "CHO" 15 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.141665214731 299.14891488776 0.0898201564684079 0.09 299 298.814909286153 0.185090713846762 5 0.4 1.46666666666667 -1 22.9339721873538 21 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 161892334.207188 411.16413823938 438.659959645224 "C20H26O9" "O9" "CHO" 20 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.15686178722 411.16495888226 -2.00080251351875 2 411 410.705028689452 0.294971310547851 8 0.45 1.3 -1 31.5505909561615 29 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 295430180.706734 413.122241240834 205.919888217854 "C22H20O8" "O8" "CHO" 22 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.114964788674 413.12309406856 -2.06939276388192 2.07 413 412.660945255602 0.339054744398197 13 0.363636363636364 0.909090909090909 5 31.7012167397231 30 0.9 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 23128292.5564576 499.288822984076 696.070263572641 "C26H42O9" "O9" "CHO" 26 42 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 498.281546531916 499.29015939266 -2.68203507293583 2.68 499 498.731312623893 0.268687376107209 6 0.346153846153846 1.61538461538462 -3 38.3294525338846 35 0.9 54 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 185509431.051892 413.179716124696 586.646539606671 "C20H28O9" "O9" "CHO" 20 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.172439672536 413.18060894606 -2.16613552500996 2.17 413 412.718355962495 0.281644037504975 7 0.45 1.4 -2 31.7056409610692 29 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 329551715.641174 413.215785206654 637.947672232366 "C21H32O8" "O8" "CHO" 21 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.208508754494 413.21699445136 -2.93357531518143 2.93 413 412.754384769394 0.245615230606063 6 0.380952380952381 1.52380952380952 -2 31.7084398460923 29 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 35377727.49 299.257285665211 864.68102850263 "C18H34O3" "O3" "CHO" 18 34 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.250009213051 299.25807140366 -2.6344959756074 2.63 299 298.923132306597 0.0768676934031873 2 0.166666666666667 1.88888888888889 -1 22.9423688424231 21 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 102945735.492776 415.122743935729 205.219813939087 "C18H22O11" "O11" "CHO" 18 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.115467483569 415.12348799926 -1.79675377862379 1.8 415 414.659214171316 0.340785828683977 8 0.611111111111111 1.22222222222222 -3 31.8550931959308 29 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 320610569.462902 415.195395703443 593.835034944563 "C20H30O9" "O9" "CHO" 20 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.188119251283 415.19625900986 -2.08433409086935 2.08 415 414.731784815417 0.2682151845828 6 0.45 1.5 -3 31.8606909659769 29 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 49704448.0813075 415.21129229281 731.609559529676 "C24H30O6" "O6" "CHO" 24 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.20401584065 415.21151514296 -0.538020254481607 0.54 415 414.74766365451 0.252336345489539 10 0.25 1.25 4 31.8618645146769 30 0.9 50 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 71362756.6627083 301.164221468328 599.082908074165 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156945016168 301.16456495156 -1.14434544238509 1.14 301 300.82793880816 0.172061191839703 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 28328169.6436897 301.164222063021 662.732111869613 "C15H24O6" "O6" "CHO" 15 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.156945610861 301.16456495156 -1.14236416660527 1.14 301 300.827939402189 0.172060597810741 4 0.4 1.6 -2 23.0890221922615 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 24591117.1472198 301.179652550134 710.605843498068 "C19H24O3" "O3" "CHO" 19 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 300.172376097974 301.17982108466 -0.561459146153972 0.56 301 300.843352659482 0.156647340517509 8 0.157894736842105 1.26315789473684 5 23.0901957409615 22 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 75174425.0057615 303.07032394161 199.366804231696 "C12H14O9" "O9" "CHO" 12 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.06304748945 303.07105849946 -2.43180308240892 2.43 303 302.731912910392 0.268087089607718 6 0.75 1.16666666666667 -3 23.2356755421 21 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 147118836.313885 303.071031944005 185.760328478916 "C12H14O9" "O9" "CHO" 12 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.063755491845 303.07105849946 -0.0879134107468561 0.09 303 302.732620122225 0.267379877774545 6 0.75 1.16666666666667 -3 23.2356755421 21 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 207014166.312957 225.184575869872 789.025848034018 "C14H24O2" "O2" "CHO" 14 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.177299417712 225.18490646236 -1.47469208020199 1.47 225 224.93313276075 0.0668672392498593 3 0.142857142857143 1.71428571428571 1 17.2444330777077 16 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 341265557.988275 227.091098725041 398.599979945505 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.083822272881 227.09140001026 -1.33262617350545 1.33 227 226.837526775467 0.162473224533016 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 237794143.111135 227.0910997 502.751647219184 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.08382324784 227.09140001026 -1.32831378936939 1.33 227 226.837527749337 0.16247225066266 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 1771354968.59584 227.091557943633 390.8966209 "C11H14O5" "O5" "CHO" 11 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.084281491473 227.09140001026 0.698559722905346 0.7 227 226.837985481291 0.162014518708588 5 0.454545454545455 1.27272727272727 0 17.3910864275462 16 0.9 24 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 78018126.82 303.179389862018 613.048463560259 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172113409858 303.18021501536 -2.73073955320508 2.73 303 302.840857046819 0.159142953180776 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 49222753.8908378 303.180097112132 484.099142999156 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172820659972 303.18021501536 -0.390184754970252 0.39 303 302.841563507211 0.15843649278861 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 36986486.6809481 303.180098845011 676.409492826024 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172822392851 303.18021501536 -0.384450024506947 0.38 303 302.841565238155 0.158434761844546 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 230523241.505007 227.163675302016 682.038354919865 "C13H22O3" "O3" "CHO" 13 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.156398849856 227.16417102086 -2.19192933088949 2.19 227 226.910022312788 0.0899776872122402 3 0.230769230769231 1.69230769230769 0 17.3966841975923 16 0.9 28 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 25003955.5873634 331.190930959112 640.480313755847 "C20H26O4" "O4" "CHO" 20 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.183654506952 331.19038577076 1.65116699304255 1.65 331 330.821120206881 0.178879793119279 8 0.2 1.3 4 25.3987007168154 24 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 72806572.804755 229.04940577565 359.641299917526 "C13H8O4" "O4" "CHO" 13 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.04212932349 229.04953519656 -0.567530703198212 0.57 229 228.793647162929 0.206352837071421 10 0.307692307692308 0.615384615384615 6 17.5417122111077 17 1 28 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 29654711.3793008 229.049871885151 503.305215695807 "C13H8O4" "O4" "CHO" 13 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.042595432991 229.04953519656 1.47642851695201 1.48 229 228.794112751968 0.205887248032468 10 0.307692307692308 0.615384615384615 6 17.5417122111077 17 1 28 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 37289210.5246115 229.055916934092 185.05415311905 "C6H12O9" "O9" "CHO" 6 12 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.048640481932 229.05540843566 2.22978058957804 2.23 229 228.800151050953 0.199848949047094 1 1.5 2 -8 17.5421639987308 15 0.9 14 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 97208043.940461 333.154467306813 388.869067138334 "C15H24O8" "O8" "CHO" 15 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.147190854653 333.15439419616 0.22011522297952 0.22 333 332.782464052354 0.217535947645558 4 0.533333333333333 1.6 -4 25.549778288 23 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 143171426.388499 229.085694816962 529.977658501523 "C14H12O3" "O3" "CHO" 14 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.078418364802 229.08592070186 -0.990382604519335 0.99 229 228.829895683573 0.170104316427171 9 0.214285714285714 0.857142857142857 6 17.5445110961308 17 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 78759415.92628 229.106631637531 282.165028456646 "C11H16O5" "O5" "CHO" 11 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.099355185371 229.10705007406 -1.83444853959767 1.83 229 228.850809125901 0.149190874099048 4 0.454545454545455 1.45454545454545 -1 17.5461364324538 16 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 94104917.130853 229.106632096122 329.342286253852 "C11H16O5" "O5" "CHO" 11 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.099355643962 229.10705007406 -1.83243804790833 1.83 229 228.85080958398 0.149190416020076 4 0.454545454545455 1.45454545454545 -1 17.5461364324538 16 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 244535643.294648 229.122456513599 562.949184981486 "C15H16O2" "O2" "CHO" 15 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.115180061439 229.12230620716 0.658905904271747 0.66 229 228.866616331771 0.133383668229044 8 0.133333333333333 1.06666666666667 6 17.5473099811538 17 1 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 170587929.528847 305.137589033059 315.423591086895 "C17H20O5" "O5" "CHO" 17 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.130312580899 305.13835020166 -2.50277124480912 2.5 305 304.796869675172 0.203130324827896 8 0.294117647058824 1.17647058823529 3 23.3946979807308 22 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 51888815.572232 305.159049092748 673.945328737752 "C14H24O7" "O7" "CHO" 14 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.151772640588 305.15947957386 -1.41534967318355 1.42 305 304.818305772367 0.181694227633272 3 0.5 1.71428571428571 -4 23.3963233170538 21 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 70158288.2695941 305.159762683678 481.562211027496 "C14H24O7" "O7" "CHO" 14 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.152486231518 305.15947957386 0.93081539970299 0.93 305 304.819018566495 0.180981433505224 3 0.5 1.71428571428571 -4 23.3963233170538 21 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 36571410.8450974 305.174787042093 646.174391685047 "C18H24O4" "O4" "CHO" 18 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.167510589933 305.17473570696 0.168772571667804 0.17 305 304.834026148577 0.165973851423132 7 0.222222222222222 1.33333333333333 3 23.3974968657538 22 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 130937345.056988 229.179711583264 691.201713685909 "C13H24O3" "O3" "CHO" 13 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.172435131104 229.17982108466 -0.479906330201282 0.48 229 228.923807469914 0.0761925300863027 2 0.230769230769231 1.84615384615385 -1 17.5517342025 16 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 215223117.057696 231.043967195434 221.414910136524 "C16H6O2" "O2" "CHO" 16 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.036690743274 231.04405588816 -0.385559041511886 0.39 231 230.785981437613 0.214018562387338 14 0.125 0.375 12 17.6951368796923 18 1 34 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" 102314003.180283 307.116988586635 567.094585607783 "C16H18O6" "O6" "CHO" 16 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.109712134475 307.11761476016 -2.04558529241078 2.05 307 306.774059013523 0.225940986476587 8 0.375 1.125 2 23.5469491006154 22 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 85384653.3721039 307.153103814296 483.872075127414 "C17H22O5" "O5" "CHO" 17 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.145827362136 307.15400026546 -2.92818351219845 2.93 307 306.810133914599 0.189866085401377 7 0.294117647058824 1.29411764705882 2 23.5497479856385 22 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 92134647.5002411 431.242285326547 707.153027088538 "C25H34O6" "O6" "CHO" 25 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.235008874387 431.24281527056 -1.23175474352189 1.23 431 430.760756338212 0.239243661788237 9 0.24 1.36 3 33.0950414475692 31 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 40559344.4441578 431.262714401595 656.357000952077 "C22H38O8" "O8" "CHO" 22 38 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.255437949435 431.26394464276 -2.85932740525734 2.86 431 430.781162601972 0.218837398027915 4 0.363636363636364 1.72727272727273 -4 33.0966667838923 30 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 119691191.613593 255.122433010351 602.622895615051 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115156558191 255.12270013786 -1.05120651831547 1.05 255 254.837561022494 0.162438977506298 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 297776712.317973 339.179496236797 618.00356169278 "C18H26O6" "O6" "CHO" 18 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.172219784637 339.18021501536 -2.12548080813917 2.13 339 338.80076538121 0.199234618789887 6 0.333333333333333 1.44444444444444 0 26.0133029664 24 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 86220411.7699231 433.242862242283 576.131611993649 "C21H36O9" "O9" "CHO" 21 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 432.235585790123 433.24320920126 -0.802708033165714 0.8 433 432.759099391891 0.240900608108632 4 0.428571428571429 1.71428571428571 -5 33.2489179037769 30 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 23883309.148996 377.180165241516 611.04110847789 "C17H28O9" "O9" "CHO" 17 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.172888789356 377.18060894606 -1.17952291932166 1.18 377 376.759002499436 0.240997500563708 4 0.529411764705882 1.64705882352941 -5 28.9364101918385 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 744697179.735862 435.222060757962 594.468421125816 "C20H34O10" "O10" "CHO" 20 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 434.214784305802 435.22247375976 -0.951146328649494 0.95 435 434.736087916826 0.26391208317358 4 0.5 1.7 -6 33.4011690236615 30 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 26318845.3572657 437.233250614963 384.650069907939 "C27H32O5" "O5" "CHO" 27 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.225974162803 437.23225058446 2.29245978528365 2.29 437 436.745032061266 0.254967938734069 12 0.185185185185185 1.18518518518519 7 33.5557672409462 32 1 56 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 51255377.5189322 309.15509472766 392.632266533596 "C13H24O8" "O8" "CHO" 13 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.1478182755 309.15439419616 2.27336186873528 2.27 309 308.809889387024 0.190110612976184 2 0.615384615384615 1.84615384615385 -6 23.7036244418462 21 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 105120643.618852 309.16895621051 560.546352510485 "C17H24O5" "O5" "CHO" 17 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.16167975835 309.16965032926 -2.2524499170338 2.25 309 308.823735392018 0.176264607981807 6 0.294117647058824 1.41176470588235 1 23.7047979905462 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 99203324.9754369 309.1689568 633.480345511802 "C17H24O5" "O5" "CHO" 17 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.16168034784 309.16965032926 -2.25053698827099 2.25 309 308.82373598085 0.17626401915004 6 0.294117647058824 1.41176470588235 1 23.7047979905462 22 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 30508586.7298682 441.21062319516 617.724348045431 "C22H32O9" "O9" "CHO" 22 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 440.203346743 441.21190907366 -2.92110114447056 2.92 441 440.717963471708 0.282036528292338 7 0.409090909090909 1.45454545454545 -2 33.8618948170385 31 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 341731766.305689 309.205434611529 662.157555340223 "C18H28O4" "O4" "CHO" 18 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 308.198158159369 309.20603583456 -1.95076776128971 1.95 309 308.860173060929 0.13982693907127 5 0.222222222222222 1.55555555555556 1 23.7075968755692 22 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 150323967.370676 381.117060230323 377.447118882946 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.109783778163 381.11800869086 -2.4952278986092 2.5 381 380.691501516128 0.308498483871858 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 51502925.6000359 311.055222951434 467.286669 "C17H10O6" "O6" "CHO" 17 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.047946499274 311.05501450496 0.672303998006238 0.67 311 310.707895910648 0.292104089351824 13 0.352941176470588 0.588235294117647 7 23.8498260040615 23 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 20427481.78 311.127382731777 715.1092012 "C19H18O4" "O4" "CHO" 19 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.120106279617 311.12778551556 -1.29879931946404 1.3 311 310.779975116736 0.220024883264216 11 0.210526315789474 0.947368421052632 7 23.8554237741077 23 1 40 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 125198353.370878 311.148000574714 441.782774781912 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.140724122554 311.14891488776 -2.94805865493111 2.95 311 310.800569937605 0.199430062394867 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 70256515.5 311.14873770113 483.703325837983 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.14146124897 311.14891488776 -0.57130907056277 0.57 311 310.801306240939 0.198693759060745 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 793857986.528285 311.148738276314 526.833703779982 "C16H22O6" "O6" "CHO" 16 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.141461824154 311.14891488776 -0.569454483534121 0.57 311 310.801306815481 0.198693184519016 6 0.375 1.375 0 23.8570491104308 22 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 35849613.7681997 445.345912784202 976.942432225348 "C32H44O" "O" "CHO" 32 44 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.338636332042 445.34649247806 -1.30462176943054 1.3 445 444.848635559452 0.151364440548377 11 0.03125 1.375 10 34.1799396943 33 1 66 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 74142522.01 345.08085815087 223.489474993538 "C14H16O10" "O10" "CHO" 14 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.07358169871 345.08162318556 -2.22346245308337 2.22 345 344.69553778185 0.304462218150491 7 0.714285714285714 1.14285714285714 -3 26.4672574410308 24 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 23641608.0050208 447.257633825755 624.713760102021 "C22H38O9" "O9" "CHO" 22 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.250357373595 447.25885926506 -2.74608027693812 2.75 447 446.758221956211 0.241778043788884 4 0.409090909090909 1.72727272727273 -5 34.3270448317615 31 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 21765673.6261134 449.128044417495 424.559874177135 "C18H24O13" "O13" "CHO" 18 24 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 448.120767965335 449.12896730766 -2.05946751626037 2.06 449 448.626544030775 0.37345596922512 7 0.722222222222222 1.33333333333333 -6 34.4708992965769 31 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 67502234.8446268 345.153386632591 586.045847239487 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146110180431 345.15439419616 -2.92772034675767 2.93 345 344.76798527762 0.232014722380086 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 38347722.7678656 235.154632819017 533.572886239266 "C11H22O5" "O5" "CHO" 11 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.147356366857 235.15400026546 2.70151910659121 2.7 235 234.892057055237 0.107942944762613 1 0.454545454545455 2 -4 18.0112864471769 16 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 71593815.697789 453.174683352633 555.058724046358 "C22H28O10" "O10" "CHO" 22 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.167406900473 453.17552356836 -1.8581961329598 1.86 453 452.668664452727 0.331335547273113 9 0.454545454545455 1.27272727272727 -1 34.7821728550923 32 0.9 46 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 54930239.7346601 345.206742182997 564.930892468579 "C21H28O4" "O4" "CHO" 21 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.199465730837 345.20603583456 2.05214855725202 2.05 345 344.821281250742 0.17871874925828 8 0.19047619047619 1.33333333333333 4 26.4768276448 25 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 73714704.2069821 313.091089626815 397.585049249136 "C14H16O8" "O8" "CHO" 14 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.083813174655 313.09179394096 -2.25681087975671 2.26 313 312.741489319112 0.258510680888151 7 0.571428571428571 1.14285714285714 -1 24.0065013452923 22 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 20531701.6259347 235.205451195562 685.734903006311 "C16H26O" "O" "CHO" 16 26 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.198174743402 235.20564190386 -0.814303092675948 0.81 235 234.942818687529 0.0571813124708456 4 0.0625 1.625 3 18.0152588809 17 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 24615456.0422894 237.061070979319 310.479150673696 "C8H12O8" "O8" "CHO" 8 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.053794527159 237.06049381336 2.44506113604898 2.45 237 236.796366469658 0.203633530341733 3 1 1.5 -5 18.1579397970154 16 0.9 18 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 196056960.023531 347.184418213896 431.561524354824 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.177141761736 347.18530039306 -2.54834608528306 2.55 347 346.796748990917 0.203251009083147 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 89983028.3644001 457.190978742512 475.836241823172 "C18H32O13" "O13" "CHO" 18 32 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 456.183702290352 457.19156756286 -1.29075270554576 1.29 457 456.680475211294 0.31952478870636 3 0.722222222222222 1.77777777777778 -10 35.0910993162077 31 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 35135937.8188327 457.221151526137 503.504118946603 "C26H32O7" "O7" "CHO" 26 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 456.213875073977 457.22207982906 -2.03479765448416 2.03 457 456.710614303719 0.289385696281101 11 0.269230769230769 1.23076923076923 4 35.0934464136077 33 0.9 54 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 143529259.1 459.128073382574 347.303247369843 "C23H22O10" "O10" "CHO" 23 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.120796930414 459.12857337696 -1.09140294287392 1.09 459 458.615406874175 0.384593125824665 13 0.434782608695652 0.956521739130435 3 35.2400997634461 33 0.9 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 79092905.6023502 459.202011162696 409.811810761606 "C25H30O8" "O8" "CHO" 25 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.194734710536 459.20134438756 1.45522216968299 1.46 459 458.689262094712 0.310737905288477 11 0.32 1.2 3 35.2456975334923 33 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 168810994.63856 315.128240252109 218.386199543202 "C11H22O10" "O10" "CHO" 11 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.120963799949 315.12857337696 -1.06049862760173 1.06 315 314.776365243819 0.223634756181468 1 0.909090909090909 2 -9 24.1631766865231 21 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 253711538.437601 315.180038998428 548.7699662599 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172762546268 315.18021501536 -0.56025522560583 0.56 315 314.828106151195 0.171893848805325 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 317616150.1 461.236978159192 379.584747623131 "C22H36O10" "O10" "CHO" 22 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.229701707032 461.23812382356 -2.48933166128984 2.49 461 460.72195682888 0.278043171120316 5 0.454545454545455 1.63636363636364 -5 35.4023728747231 32 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 322257389.4 315.180040217261 679.2704069 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.172763765101 315.18021501536 -0.556375724167421 0.56 315 314.828107368667 0.171892631333264 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 206904580.398038 315.180789273921 502.44859774476 "C16H26O6" "O6" "CHO" 16 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.173512821761 315.18021501536 1.82783887750029 1.83 315 314.828855588923 0.171144411076625 4 0.375 1.625 -2 24.1671491202462 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 89082478.0664024 463.253390047915 706.218364790113 "C22H38O10" "O10" "CHO" 22 38 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 462.246113595755 463.25377388736 -0.830378955564289 0.83 463 462.736117174074 0.263882825926032 4 0.454545454545455 1.72727272727273 -6 35.5574228796308 32 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 194903645.400936 315.216084457157 687.980605808451 "C17H30O5" "O5" "CHO" 17 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.208808004997 315.21660052066 -1.64242214038398 1.64 315 314.864111361242 0.135888638757535 3 0.294117647058824 1.76470588235294 -2 24.1699480052692 22 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 54397381.5642522 239.09096963952 407.698483532311 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.08369318736 239.09140001026 -1.80764475803138 1.81 239 238.823998526881 0.176001473118987 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 100916730.33252 239.091465239598 368.209756382328 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.084188787438 239.09140001026 0.273975934110126 0.27 239 238.824493573568 0.175506426432463 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 53090542.3380805 239.091466660302 546.805111980327 "C12H14O5" "O5" "CHO" 12 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.084190208142 239.09140001026 0.279943166142019 0.28 239 238.824494992685 0.175505007314854 6 0.416666666666667 1.16666666666667 1 18.3141633506231 17 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 193951587.867767 317.195191237082 645.514885642218 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.187914784922 317.19586507916 -2.13114431800344 2.13 317 316.841008252856 0.158991747143546 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 63924928.5381044 317.195191863789 700.6223312 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.187915411629 317.19586507916 -2.12916224248083 2.13 317 316.841008878864 0.158991121136353 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 38410521.8361947 239.200148633619 581.61781820868 "C15H26O2" "O2" "CHO" 15 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.192872181459 239.20055652616 -1.71244646101272 1.71 239 238.93305561074 0.0669443892601578 3 0.133333333333333 1.73333333333333 1 18.3225600056923 17 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 23045284.1097963 239.200149558732 691.330041795498 "C15H26O2" "O2" "CHO" 15 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.192873106572 239.20055652616 -1.70856257241572 1.71 239 238.93305653482 0.0669434651801453 3 0.133333333333333 1.73333333333333 1 18.3225600056923 17 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 22020089.5214256 241.055618989444 154.42989360102 "C7H12O9" "O9" "CHO" 7 12 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.048342537284 241.05540843566 0.877130755429568 0.88 241 240.78645413179 0.213545868210474 2 1.28571428571429 1.71428571428571 -7 18.4652409218077 16 0.9 16 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 158913316.891004 241.070185475489 403.915531725973 "C11H12O6" "O6" "CHO" 11 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.062909023329 241.07066456876 -1.99569884792832 2 241 240.801004352766 0.198995647233914 6 0.545454545454545 1.09090909090909 0 18.4664144705077 17 0.9 24 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 50751199.14499 319.101948685732 308.88360266298 "C13H18O9" "O9" "CHO" 13 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.094672233572 319.10235862706 -1.28874000024815 1.29 319 318.745636599105 0.254363400894874 5 0.692307692307692 1.38461538461538 -4 24.4688524749923 22 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 125473026.312602 241.106353265099 393.659221 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099076812939 241.10705007406 -2.90217259582655 2.9 241 240.837131757099 0.162868242900913 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 105230987.396154 241.106855645591 364.937787508294 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099579193431 241.10705007406 -0.809782631249672 0.81 241 240.837633576629 0.162366423371452 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 288852437.892943 241.106856632069 479.763302935677 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099580179909 241.10705007406 -0.805674007661804 0.81 241 240.837634562005 0.162365437994964 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 46209228.0793205 241.106857077716 547.1750282 "C12H16O5" "O5" "CHO" 12 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.099580625556 241.10705007406 -0.803817913779303 0.8 241 240.837635007154 0.162364992845568 5 0.416666666666667 1.33333333333333 0 18.4692133555308 17 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 51005341.1021561 319.211362310522 573.602898621281 "C16H30O6" "O6" "CHO" 16 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.204085858362 319.21151514296 -0.480296906105299 0.48 319 318.854928051664 0.145071948335726 2 0.375 1.875 -4 24.4772491300615 22 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 31042161.8412933 477.283746968883 737.16138017306 "C27H40O7" "O7" "CHO" 27 40 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 476.276470516723 477.28468008426 -1.95918848559233 1.96 477 476.750807673163 0.249192326837374 8 0.259259259259259 1.48148148148148 1 36.6367233563154 34 0.9 56 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 23818979.6922602 479.226166444781 495.925430246591 "C25H34O9" "O9" "CHO" 25 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 478.218889992621 479.22755913746 -2.91224940746398 2.91 479 478.691058226121 0.308941773878985 9 0.36 1.36 0 36.7861755911769 34 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 40439570.9797775 321.080760396159 165.642215314984 "C12H16O10" "O10" "CHO" 12 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.073483943999 321.08162318556 -2.69559786814497 2.7 321 320.722238750698 0.277761249301591 5 0.833333333333333 1.33333333333333 -5 24.6211035948769 22 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 25551213.0445146 241.21591176674 700.579707232378 "C15H28O2" "O2" "CHO" 15 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.20863531458 241.21620658996 -1.22736311963358 1.23 241 240.946567924738 0.0534320752616111 2 0.133333333333333 1.86666666666667 0 18.4776100106 17 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 77879641.7719177 321.190422262025 513.592162207265 "C15H28O7" "O7" "CHO" 15 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.183145809865 321.19077970146 -1.11635930769703 1.12 321 320.831778167145 0.168221832854726 2 0.466666666666667 1.86666666666667 -5 24.6295002499462 22 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 157546293.952548 321.205872158847 535.337335959292 "C19H28O4" "O4" "CHO" 19 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.198595706687 321.20603583456 -0.511169365487097 0.51 321 320.847210812474 0.152789187525514 6 0.210526315789474 1.47368421052632 2 24.6306737986462 23 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 623185233.877111 243.122424442083 396.627739439865 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115147989923 243.12270013786 -1.13869693512476 1.14 243 242.850951770996 0.149048229003881 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 52304257.5525973 243.122425437101 517.434510929453 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115148984941 243.12270013786 -1.13458724136274 1.13 243 242.850952764903 0.14904723509693 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 602922688.46571 243.122934131316 475.889808427478 "C12H18O5" "O5" "CHO" 12 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.115657679156 243.12270013786 0.966453216054428 0.97 243 242.851460891106 0.148539108894454 4 0.416666666666667 1.5 -1 18.6242633604385 17 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 100422444.350062 487.254182181882 638.242979451485 "C24H38O10" "O10" "CHO" 24 38 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 486.246905729722 487.25377388736 0.839685594277827 0.84 487 486.710109809131 0.289890190868903 6 0.416666666666667 1.58333333333333 -4 37.4035767257846 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 83287443.9446276 243.195186877923 655.794399185912 "C14H26O3" "O3" "CHO" 14 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.187910425763 243.19547114846 -1.17376022819958 1.17 243 242.92363295965 0.0763670403497656 2 0.214285714285714 1.85714285714286 -1 18.6298611304846 17 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 94968190.0217109 245.080951941323 481.831231129791 "C14H12O4" "O4" "CHO" 14 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.073675489163 245.08083532416 0.477794923062064 0.48 245 244.807292360934 0.192707639066185 9 0.285714285714286 0.857142857142857 5 18.774889144 18 1 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 59735847.4473602 323.257347688891 647.776252825704 "C20H34O3" "O3" "CHO" 20 34 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.250071236731 323.25807140366 -2.24581725056949 2.25 323 322.896395646615 0.103604353385435 4 0.15 1.7 1 24.7885226885769 23 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 146381582.689166 245.101545143318 404.760412135313 "C11H16O6" "O6" "CHO" 11 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.094268691158 245.10196469636 -1.71881562082112 1.72 245 244.827862568375 0.17213743162452 4 0.545454545454545 1.45454545454545 -2 18.7765144803231 17 0.9 24 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 914142654.075268 245.138110912594 521.291013218973 "C12H20O5" "O5" "CHO" 12 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.130834460434 245.13835020166 -0.980167321062769 0.98 245 244.864387507987 0.135612492013166 3 0.416666666666667 1.66666666666667 -2 18.7793133653462 17 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 1016810606.80787 245.138110912711 471.352321947686 "C12H20O5" "O5" "CHO" 12 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.130834460551 245.13835020166 -0.980166841761199 0.98 245 244.864387508104 0.135612491896296 3 0.416666666666667 1.66666666666667 -2 18.7793133653462 17 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 183122215.776089 245.153563564879 588.217389371596 "C16H20O2" "O2" "CHO" 16 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.146287112719 245.15360633476 -0.17518136984887 0.18 245 244.879822905702 0.120177094297759 7 0.125 1.25 5 18.7804869140462 18 1 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 102383943.694118 245.174168867018 701.455714741543 "C13H24O4" "O4" "CHO" 13 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.166892414858 245.17473570696 -2.32152662627543 2.32 245 244.900405199777 0.0995948002231728 2 0.307692307692308 1.84615384615385 -2 18.7821122503692 17 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 41126878.9442782 247.096595224417 517.074074344872 "C14H14O4" "O4" "CHO" 14 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.089318772257 247.09648538796 0.446327607991183 0.45 247 246.820684958731 0.179315041269007 8 0.285714285714286 1 4 18.9299391489077 18 1 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 86853905.3075488 247.132563190861 500.376404016951 "C15H18O3" "O3" "CHO" 15 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.125286738701 247.13287089326 -1.25018604579818 1.25 247 246.856612763022 0.143387236977674 7 0.2 1.2 4 18.9327380339308 18 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 101505362.449329 247.1330845 520.528329239693 "C15H18O3" "O3" "CHO" 15 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.12580804784 247.13287089326 0.867876236542249 0.87 247 246.857133490063 0.142866509937136 7 0.2 1.2 4 18.9327380339308 18 1 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 436427836.400878 325.200226221673 624.971590274595 "C18H28O5" "O5" "CHO" 18 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.192949769513 325.20095045686 -2.23396340814895 2.23 325 324.83710474387 0.162895256129957 5 0.277777777777778 1.55555555555556 0 24.9379749234385 23 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 269823230.429959 325.200226863784 653.321681299693 "C18H28O5" "O5" "CHO" 18 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.192950411624 325.20095045686 -2.2319827592058 2.23 325 324.837105385264 0.16289461473599 5 0.277777777777778 1.55555555555556 0 24.9379749234385 23 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 67693261.67 325.236429457003 680.503134098919 "C19H32O4" "O4" "CHO" 19 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.229153004843 325.23733596216 -2.79587800353349 2.8 325 324.873267554344 0.126732445655989 4 0.210526315789474 1.68421052631579 0 24.9407738084615 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 465094987.642793 247.169061870882 694.52977724355 "C16H22O2" "O2" "CHO" 16 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.161785418722 247.16925639856 -0.790243204030199 0.79 247 246.893070688291 0.106929311708853 6 0.125 1.375 4 18.9355369189538 18 1 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 871960405.9 497.238160145162 533.297411015051 "C25H36O10" "O10" "CHO" 25 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.230883693002 497.23812382356 0.0731949648055701 0.07 497 496.682939573425 0.317060426575438 8 0.4 1.44 -2 38.1716036439538 35 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 150542764.300104 327.106681872755 437.127378714478 "C15H18O8" "O8" "CHO" 15 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.099405420595 327.10744400476 -2.33711559208868 2.34 327 326.741431629541 0.258568370459443 7 0.533333333333333 1.2 -1 25.0846282732769 23 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 108577752.080177 271.116987929864 363.381465291143 "C13H18O6" "O6" "CHO" 13 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.109711477704 271.11761476016 -2.32065071833911 2.32 271 270.814256279095 0.185743720905123 5 0.461538461538462 1.38461538461538 -1 20.7777183313846 19 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 356791562.179996 271.154134222943 597.088481363817 "C14H22O5" "O5" "CHO" 14 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.146857770783 271.15400026546 0.495869113957748 0.5 271 270.851361094291 0.148638905708822 4 0.357142857142857 1.57142857142857 -1 20.7805172164077 19 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 92776156.6934022 327.180527536689 627.344365359625 "C17H26O6" "O6" "CHO" 17 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.173251084529 327.18021501536 0.958145181993568 0.96 327 326.815194836746 0.184805163253543 5 0.352941176470588 1.52941176470588 -1 25.0902260433231 23 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 706207662.3095 327.216267046548 658.569009858429 "C18H30O5" "O5" "CHO" 18 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.208990594388 327.21660052066 -1.02227137080219 1.02 327 326.85089443955 0.149105560450494 4 0.277777777777778 1.66666666666667 -1 25.0930249283462 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 122716051.254698 249.133523321168 165.402343813755 "C11H20O6" "O6" "CHO" 11 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.126246869008 249.13326482396 1.04179711439754 1.04 249 248.855338603372 0.144661396627924 2 0.545454545454545 1.81818181818182 -4 19.0866144901385 17 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 74870424.877063 249.148289361848 555.029994489121 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141012909688 249.14852095706 -0.933320974685929 0.93 249 248.870088156159 0.129911843840887 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 146784470.837123 249.14828983264 617.102549929766 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.14101338048 249.14852095706 -0.931423696861106 0.93 249 248.870088626425 0.129911373574572 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 21647018.2008871 249.148290324881 693.330951190241 "C15H20O3" "O3" "CHO" 15 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.141013872721 249.14852095706 -0.929439980163192 0.93 249 248.870089118117 0.129910881883177 6 0.2 1.33333333333333 3 19.0877880388385 18 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 223715200.823306 329.158936457388 485.11576752168 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.151660005228 329.15947957386 -1.65507763081059 1.66 329 328.79139464837 0.208605351629672 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 322977225.058433 329.158937066272 527.258315334086 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.151660614112 329.15947957386 -1.65322213195703 1.65 329 328.791395256574 0.208604743425553 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 115019884.272242 415.268063979938 719.9968122108 "C22H38O7" "O7" "CHO" 22 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.260787527778 415.26903002046 -2.33196225918095 2.33 415 414.804371949865 0.19562805013453 4 0.318181818181818 1.72727272727273 -3 31.8662887360231 29 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 37680629.4840146 367.189663353718 822.395667512514 "C23H26O4" "O4" "CHO" 23 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.182386901558 367.19038577076 -1.97283394250597 1.97 367 366.779656095297 0.220343904702816 11 0.173913043478261 1.1304347826087 7 28.1679314860462 27 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 77480764.5756688 367.189668882483 1271.50282874464 "C23H26O4" "O4" "CHO" 23 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.182392430323 367.19038577076 -1.95773552162453 1.96 367 366.779661617889 0.220338382111322 11 0.173913043478261 1.1304347826087 7 28.1679314860462 27 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 138965841.648087 329.231873592737 593.243864143523 "C18H32O5" "O5" "CHO" 18 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.224597140577 329.23225058446 -1.14857852297394 1.15 329 328.864250341462 0.135749658537577 3 0.277777777777778 1.77777777777778 -2 25.2480749332538 23 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 45686645.1654632 275.113079053009 221.521345551286 "C12H18O7" "O7" "CHO" 12 18 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.105802600849 275.11252938246 2.00532255732312 2.01 275 274.805885331192 0.194114668807629 4 0.583333333333333 1.5 -3 21.0850194561769 19 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 126337307.311018 367.210434036536 642.044223082592 "C20H30O6" "O6" "CHO" 20 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.203157584376 367.21151514296 -2.95220399283713 2.95 367 366.800403585385 0.199596414614803 6 0.3 1.5 0 28.1695568223692 26 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 175748490.171587 331.138363126952 130.178179883049 "C15H22O8" "O8" "CHO" 15 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.131086674792 331.13874413236 -1.15410339514289 1.15 331 330.768611072432 0.231388927568275 5 0.533333333333333 1.46666666666667 -3 25.3947282830923 23 0.9 32 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 72906846.5692099 331.17475446817 480.648395143507 "C16H26O7" "O7" "CHO" 16 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.16747801601 331.17512963766 -1.13630055945891 1.14 331 330.804961778753 0.195038221246932 4 0.4375 1.625 -3 25.3975271681154 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 130395593.378555 251.09104322386 462.951101230604 "C13H14O5" "O5" "CHO" 13 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.0837667717 251.09140001026 -1.42666757055839 1.43 251 250.810672721853 0.189327278146948 7 0.384615384615385 1.07692307692308 2 19.2372402737 18 0.9 28 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 111359286.618181 331.174755080023 571.950153290431 "C16H26O7" "O7" "CHO" 16 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.167478627863 331.17512963766 -1.13444739799106 1.13 331 330.804962389923 0.195037610077179 4 0.4375 1.625 -3 25.3975271681154 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 74130279.32 303.194973778509 505.533194437293 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187697326349 303.19547114846 -1.64589741874529 1.65 303 302.85642356217 0.143576437830177 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 89400441.1507177 303.194974339572 533.208231945534 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187697887412 303.19547114846 -1.64404074507644 1.64 303 302.856424122606 0.14357587739363 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 41751491.1216618 331.283964897686 925.858690842933 "C19H38O4" "O4" "CHO" 19 38 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.276688445526 331.28428615356 -0.972687099100755 0.97 331 330.914050262928 0.0859497370722124 1 0.210526315789474 2 -3 25.4059238231846 23 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 81827744.57 251.148714656194 376.712520248583 "C11H22O6" "O6" "CHO" 11 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.141438204034 251.14891488776 -0.800473393914792 0.8 251 250.86827975775 0.131720242249514 1 0.545454545454545 2 -5 19.2416644950462 17 0.9 24 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 97710565.3317903 303.216229192037 591.714729945755 "C16H30O5" "O5" "CHO" 16 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.208952739877 303.21660052066 -1.2287148332598 1.23 303 302.877655241713 0.122344758286772 2 0.3125 1.875 -3 23.2468710821923 21 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 92149365.533502 303.216229790551 648.835442694113 "C16H30O5" "O5" "CHO" 16 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.208953338391 303.21660052066 -1.22673436678945 1.23 303 302.877655839559 0.122344160441116 2 0.3125 1.875 -3 23.2468710821923 21 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 476098344.933165 305.08609389334 233.277852042091 "C12H16O9" "O9" "CHO" 12 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.07881744118 305.08670856326 -2.02141643800851 2.02 305 304.745432035386 0.254567964613898 5 0.75 1.33333333333333 -4 23.3907255470077 21 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 89914726.6741421 305.087525935366 413.673558553868 "C12H16O9" "O9" "CHO" 12 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.080249483206 305.08670856326 2.68801445465106 2.69 305 304.746862478381 0.253137521618783 5 0.75 1.33333333333333 -4 23.3907255470077 21 0.9 26 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 96952209.8083757 333.2262898 682.160742930592 "C17H32O6" "O6" "CHO" 17 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.21901334784 333.22716520676 -2.63502907660892 2.64 333 332.854206347904 0.145793652096074 2 0.352941176470588 1.88235294117647 -4 25.5553760580462 23 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 96832693.1072372 253.0706551 257.305594748108 "C12H12O6" "O6" "CHO" 12 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.06337864784 253.07066456876 -0.0375649966316851 0.04 253 252.788074145687 0.211925854312852 7 0.5 1 1 19.3894913935846 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 175800277.105367 253.106314880516 427.4575952018 "C13H16O5" "O5" "CHO" 13 16 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.099038428356 253.10705007406 -2.91628856885735 2.92 253 252.823694108174 0.17630589182636 6 0.384615384615385 1.23076923076923 1 19.3922902786077 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 48349088.0814597 335.221983069299 470.737229499949 "C20H30O4" "O4" "CHO" 20 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.214706617139 335.22168589836 0.889161766571514 0.89 335 334.84767120827 0.15232879173027 6 0.2 1.5 2 25.7088007266308 24 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 261140176.806015 253.179819702577 627.47814389983 "C15H24O3" "O3" "CHO" 15 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.172543250417 253.17982108466 -0.00548070378937215 0.01 253 252.897116854094 0.102883145906333 4 0.2 1.6 1 19.3978880486538 18 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 24303701.7111489 253.215502493355 689.582293665653 "C16H28O2" "O2" "CHO" 16 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.208226041195 253.21620658996 -2.79172735979905 2.79 253 252.932759801149 0.0672401988512945 3 0.125 1.75 1 19.4006869336769 18 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 22377523.7478372 255.086011044712 201.243143319311 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.078734592552 255.08631463256 -1.19485736772085 1.19 255 254.801179725947 0.198820274053105 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 32761740.0564573 255.086344363896 331.207912534824 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.079067911736 255.08631463256 0.117016077827748 0.12 255 254.801512672944 0.198487327056284 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 56167110.0041532 255.086344900556 358.166630915749 "C12H14O6" "O6" "CHO" 12 14 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.079068448396 255.08631463256 0.119128254817938 0.12 255 254.801513209004 0.198486790995503 6 0.5 1.16666666666667 0 19.5445413984923 18 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 51411804.2768797 255.122431011693 361.457845628046 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115154559533 255.12270013786 -1.05907169299638 1.06 255 254.837559026067 0.162440973932576 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 124204291.228446 255.122431539037 453.641886443482 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.115155086877 255.12270013786 -1.05699647420952 1.06 255 254.837559552823 0.162440447177431 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 62718015.0080318 377.14379482552 356.287432976902 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.13651837336 377.14422344076 -1.13952041104399 1.14 377 376.722672694972 0.277327305028336 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 86814339.54 339.165245343684 315.32955432411 "C14H26O9" "O9" "CHO" 14 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.157968891524 339.16495888226 0.847123091507307 0.85 339 338.786530400772 0.213469599228347 2 0.642857142857143 1.85714285714286 -7 26.0121294177 23 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 25864178.0000096 255.12243451862 811.475105497223 "C13H18O5" "O5" "CHO" 13 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.11515806646 255.12270013786 -1.04527113608431 1.05 255 254.837562529079 0.162437470921446 5 0.384615384615385 1.38461538461538 0 19.5473402835154 18 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 173859319.991454 339.252436055406 651.482007133249 "C20H34O4" "O4" "CHO" 20 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.245159603246 339.25298602596 -1.62595247379071 1.63 339 338.873623754566 0.12637624543396 4 0.2 1.7 0 26.0189007364462 24 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 331208128.665361 341.195163027526 621.4303679 "C18H28O6" "O6" "CHO" 18 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.187886575366 341.19586507916 -2.06371732121617 2.06 341 340.814181460393 0.185818539606544 5 0.333333333333333 1.55555555555556 -1 26.1683529713077 24 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 175354285.706344 341.195163701348 657.903440729472 "C18H28O6" "O6" "CHO" 18 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.187887249188 341.19586507916 -2.0617365822872 2.06 341 340.814182133463 0.185817866536922 5 0.333333333333333 1.55555555555556 -1 26.1683529713077 24 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 148350166.41735 255.19517525889 639.559757030591 "C15H26O3" "O3" "CHO" 15 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.18789880673 255.19547114846 -1.16405844411412 1.16 255 254.910222046388 0.0897779536118719 3 0.2 1.73333333333333 0 19.5529380535615 18 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 28744438.6307366 255.231286497577 833.613619111504 "C16H30O2" "O2" "CHO" 16 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.224010045417 255.23185665376 -2.24273145123547 2.24 255 254.946292962943 0.0537070370565971 2 0.125 1.875 0 19.5557369385846 18 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 58146733.4983053 343.044608845503 194.900961011564 "C17H10O8" "O8" "CHO" 17 10 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.037332393343 343.04484374956 -0.686778999807617 0.69 343 342.661562170648 0.338437829352074 13 0.470588235294118 0.588235294117647 5 26.3105820998 25 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 83060413.1933036 281.211001381458 568.425162618952 "C17H28O3" "O3" "CHO" 17 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 280.203724929298 281.21112121226 -0.427655992061161 0.43 281 280.896998665093 0.103001334906935 4 0.176470588235294 1.64705882352941 1 21.5541419046231 20 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 230236263.21915 379.212284879755 518.279575036733 "C21H30O6" "O6" "CHO" 21 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.205008427595 379.21151514296 2.03523691595365 2.04 379 378.788853054733 0.211146945266933 7 0.285714285714286 1.42857142857143 1 29.0926337454462 27 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 125118805.619925 443.1746165 542.787703082108 "C17H30O13" "O13" "CHO" 17 30 13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 442.16734004784 443.17591749906 -2.94232283155927 2.94 443 442.679763764078 0.320236235921982 3 0.764705882352941 1.76470588235294 -10 34.0129723882231 30 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 45025441.1768761 381.117061017739 454.156310850182 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.109784565579 381.11800869086 -2.49315634452131 2.49 381 380.691502302665 0.308497697335099 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 109326428.810938 257.1892988 481.207835147204 "C18H24O" "O" "CHO" 18 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.18202234784 257.18999184006 -2.70526422426389 2.71 257 256.902118931337 0.0978810686625025 7 0.0555555555555556 1.33333333333333 6 19.7063627221462 19 1 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 76661013.9381832 257.210887710932 674.763077067104 "C15H28O3" "O3" "CHO" 15 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.203611258772 257.21112121226 -0.911389682634148 0.91 257 256.923683735899 0.0763162641013651 2 0.2 1.86666666666667 -1 19.7079880584692 18 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 119671996.035182 259.117335579209 280.279991122528 "C12H18O6" "O6" "CHO" 12 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.110059127049 259.11761476016 -1.08163529907137 1.08 259 258.828002847455 0.171997152545487 4 0.5 1.5 -2 19.8546414083077 18 0.9 26 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 22776609.220408 343.139271121947 550.824278018571 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131994669787 343.13874413236 1.54031074325601 1.54 343 342.756118746348 0.243881253651637 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 24998681.9485614 295.081303597845 329.360222259527 "C14H14O7" "O7" "CHO" 14 14 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.074027145685 295.08122925486 0.252803641879144 0.25 295 294.751813178114 0.248186821886236 8 0.5 1 1 22.6210732925154 21 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 20144898.0223243 311.163470541142 713.748984753899 "C20H22O3" "O3" "CHO" 20 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.156194088982 311.16417102086 -2.25847405703116 2.26 311 310.81602263013 0.183977369869581 10 0.15 1.1 7 23.8582226591308 23 1 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 85663254.4653719 345.153384582158 397.994917483733 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146108129998 345.15439419616 -2.93367839454246 2.93 345 344.767983229476 0.232016770523501 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 141165831.831464 345.153385295514 453.556568938417 "C16H24O8" "O8" "CHO" 16 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.146108843354 345.15439419616 -2.9316055596394 2.93 345 344.767983942036 0.232016057964074 5 0.5 1.5 -3 26.4728552110769 24 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 175855378.328113 385.127072703372 150.809527868777 "C21H20O7" "O7" "CHO" 21 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.119796251212 385.12817944626 -2.88124407749732 2.88 385 384.697036373426 0.302963626574012 12 0.333333333333333 0.952380952380952 5 29.5477617687769 28 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 75580878.0997705 451.269958186889 736.922918854 "C25H38O7" "O7" "CHO" 25 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 450.262681734729 451.26903002046 2.06138875527594 2.06 451 450.766066120119 0.233933879880965 7 0.28 1.52 0 34.6355195052538 32 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 185784824.022966 345.190388635287 541.77928411575 "C17H28O7" "O7" "CHO" 17 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.183112183127 345.19077970146 -1.13621545959698 1.14 345 344.804945963549 0.19505403645087 4 0.411764705882353 1.64705882352941 -3 26.4756540961 24 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 81540220.6851706 285.133163013579 393.806020185072 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125886561419 285.13326482396 -0.358328423514073 0.36 285 284.814780776497 0.185219223503282 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 543746299.289386 345.226539852126 333.616356909498 "C18H32O6" "O6" "CHO" 18 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.219263399966 345.22716520676 -1.81673340364347 1.82 345 344.841056813616 0.15894318638351 3 0.333333333333333 1.77777777777778 -3 26.4784529811231 24 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 241999271.396477 259.205236189027 287.878102408943 "C18H26O" "O" "CHO" 18 26 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.197959736867 259.20564190386 -1.57133245129792 1.57 259 258.915805306666 0.0841946933336999 6 0.0555555555555556 1.44444444444444 5 19.8614127270538 19 1 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 28779334.8264582 261.07560237228 458.5967248 "C14H12O5" "O5" "CHO" 14 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.06832592012 261.07574994646 -0.567443880306754 0.57 261 260.78408302233 0.215916977669963 9 0.357142857142857 0.857142857142857 4 20.0052671918692 19 0.9 30 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 174704884.455585 285.169348485716 501.530254761226 "C15H24O5" "O5" "CHO" 15 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.162072033556 285.16965032926 -1.06222319474163 1.06 285 284.850925843612 0.149074156387769 4 0.333333333333333 1.6 -1 21.8586441443923 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 86619392.119046 347.184420901798 697.841956525437 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.177144449638 347.18530039306 -2.54058153788362 2.54 347 346.796751675818 0.203248324182482 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 113257986.164616 347.185288296729 596.921805641379 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178011844569 347.18530039306 -0.0349425167485945 0.03 347 346.797618102208 0.202381897792407 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 65532261.471101 261.170161949777 518.925320372871 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162885497617 261.16965032926 1.96653921663979 1.97 261 260.878537013758 0.121462986241966 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 98626047.8549004 261.170161949777 490.819456407632 "C13H24O5" "O5" "CHO" 13 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.162885497617 261.16965032926 1.96653921663979 1.97 261 260.878537013758 0.121462986241966 2 0.384615384615385 1.84615384615385 -3 20.0124902982385 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Ambiguous" 191718970.017912 261.205849255758 730.50823624959 "C14H28O4" "O4" "CHO" 14 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 260.198572803598 261.20603583456 -0.71706312607748 0.72 261 260.914184470974 0.0858155290256377 1 0.285714285714286 2 -3 20.0152891832615 18 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 96804643.8676134 263.091078275692 415.848778436571 "C14H14O5" "O5" "CHO" 14 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.083801823532 263.09140001026 -1.22760188058718 1.23 263 262.797308427343 0.202691572657159 8 0.357142857142857 1 3 20.1603171967769 19 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 160684596.175896 347.242588877017 679.869025842429 "C18H34O6" "O6" "CHO" 18 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.235312424857 347.24281527056 -0.653871904142043 0.65 347 346.854854700156 0.145145299844273 2 0.333333333333333 1.88888888888889 -4 26.6335029860308 24 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 142510898.540788 349.149373282303 589.195287331684 "C15H24O9" "O9" "CHO" 15 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.142096830143 349.14930881846 0.185165320643262 0.19 349 348.75950997294 0.24049002705965 4 0.6 1.6 -5 26.7801563358692 24 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 92542698.4865638 287.200184358761 645.449181776633 "C19H26O2" "O2" "CHO" 19 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.192907906601 287.20055652616 -1.300407482745 1.3 287 286.879494067179 0.120505932821231 7 0.105263157894737 1.36842105263158 5 22.014867698 21 1 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 27692883.4464109 263.127733321539 757.5359329 "C15H18O4" "O4" "CHO" 15 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.120456869379 263.12778551556 -0.199122272380325 0.2 263 262.833922543838 0.166077456161815 7 0.266666666666667 1.2 3 20.1631160818 19 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 136425803.284235 263.14851971634 390.974019834917 "C12H22O6" "O6" "CHO" 12 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.14124326418 263.14891488776 -1.50747518808947 1.51 263 262.854685728365 0.145314271634959 2 0.5 1.83333333333333 -4 20.1647414181231 18 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 259596125.240035 263.163819110387 546.375731748164 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156542658227 263.16417102086 -1.34236769157847 1.34 263 262.869968038972 0.13003196102801 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 275477507.754538 263.163819607727 593.941935 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156543155567 263.16417102086 -1.34047057822559 1.34 263 262.869968535757 0.130031464243302 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 159930995.896627 263.163819608309 639.294761 "C16H22O3" "O3" "CHO" 16 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.156543156149 263.16417102086 -1.34046835831646 1.34 263 262.869968536338 0.130031463662021 6 0.1875 1.375 3 20.1659149668231 19 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 56081070.7362733 263.185017197282 594.648490048518 "C13H26O5" "O5" "CHO" 13 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.177740745122 263.18530039306 -1.08016713096862 1.08 263 262.891142455894 0.108857544106229 1 0.384615384615385 2 -4 20.1675403031462 18 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 30407203.4090923 263.199915346605 712.6438282 "C17H26O2" "O2" "CHO" 17 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 262.192638894445 263.20055652616 -2.44545215944584 2.45 263 262.90602396981 0.0939760301898218 5 0.117647058823529 1.52941176470588 3 20.1687138518462 19 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 30963996.3413598 355.08071503204 352.91818589659 "C19H14O7" "O7" "CHO" 19 14 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.07343857988 355.08122925486 -1.45230555000477 1.45 355 354.684228733491 0.315771266508534 13 0.368421052631579 0.736842105263158 6 27.2364579079 26 1 40 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 143984427.74691 355.103164121187 518.7081723 "C16H18O9" "O9" "CHO" 16 18 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.095887669027 355.10235862706 2.27479096780805 2.27 355 354.706652755785 0.293347244215056 8 0.5625 1.125 -1 27.2380832442231 25 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 79158431.5800819 355.160039122111 142.842921735156 "C14H26O10" "O10" "CHO" 14 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.152762669951 355.15987350456 0.467644385391221 0.47 355 354.763464249575 0.236535750425162 2 0.714285714285714 1.85714285714286 -8 27.2425074655692 24 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 229054657.465192 265.085380461518 192.484144128907 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.078104009358 265.08592070186 -2.04575969680392 2.05 265 264.789383757532 0.21061624246812 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 58976495.0391841 265.0853887339 1152.90192761909 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.07811228174 265.08592070186 -2.01443412104185 2.01 265 264.789392020677 0.210607979323129 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 24588005.3346294 265.085390693353 1318.93141229107 "C17H12O3" "O3" "CHO" 17 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.078114241193 265.08592070186 -2.00701413105645 2.01 265 264.789393977942 0.210606022058073 12 0.176470588235294 0.705882352941177 9 20.3137418653615 20 1 36 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 177410863.610612 265.128242926885 165.527702987117 "C11H20O7" "O7" "CHO" 11 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.120966474725 265.12817944626 0.240346784411027 0.24 265 264.832198362287 0.167801637712898 2 0.636363636363636 1.81818181818182 -5 20.3169925380077 18 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Ambiguous" 65394892.2966515 265.128242926885 164.788837031027 "C11H20O7" "O7" "CHO" 11 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.120966474725 265.12817944626 0.240346784411027 0.24 265 264.832198362287 0.167801637712898 2 0.636363636363636 1.81818181818182 -5 20.3169925380077 18 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 26521127.6835277 397.22215052784 727.0764127 "C21H32O7" "O7" "CHO" 21 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.21487407568 397.22207982906 0.178435451652685 0.18 397 396.778608725943 0.221391274057282 6 0.333333333333333 1.52380952380952 -1 30.4780617982231 28 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 42658820.1590005 319.210598237136 663.933500704501 "C16H30O6" "O6" "CHO" 16 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.203321784976 319.21151514296 -2.88150927777495 2.88 319 318.854164831449 0.145835168550548 2 0.375 1.875 -4 24.4772491300615 22 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 120794574.511169 399.091022150712 360.489096360729 "C17H18O11" "O11" "CHO" 17 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.083745698552 399.09218787166 -2.92833093687196 2.93 399 398.645393550065 0.35460644993509 9 0.647058823529412 1.05882352941176 -2 30.6219162630385 28 0.9 36 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 37270164.0739961 295.029615170202 254.800589621744 "C9H10O11" "O11" "CHO" 9 10 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.022338718042 295.02958761646 0.0937130904729096 0.09 295 294.700182466231 0.299817533769158 5 1.22222222222222 1.11111111111111 -6 22.6171008587923 20 0.9 20 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 26171063.7244504 303.179388727235 503.308229307823 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172112275075 303.18021501536 -2.73449498288323 2.73 303 302.840855913303 0.159144086696699 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 187506413.301998 357.190170905733 562.829691066334 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.182894453573 357.19077970146 -1.70922224636742 1.71 357 356.791329169911 0.20867083008909 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 25918601.3651627 357.190171580685 616.976112620306 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.182895128525 357.19077970146 -1.70732728410489 1.71 357 356.791329844109 0.208670155890786 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 350997402.83209 267.12236751965 513.278411228934 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.11509106749 267.12270013786 -1.24990359849309 1.25 267 266.824096297717 0.175903702282767 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 373187454.807193 267.12236904666 694.825338792587 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.1150925945 267.12270013786 -1.24416543500502 1.24 267 266.824097823022 0.175902176977843 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 119762382.344795 267.122369547836 754.569058710899 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.115093095676 267.12270013786 -1.24228212732374 1.24 267 266.824098323639 0.175901676361491 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 920636657.315155 267.122418171045 300.687673473364 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.115141718885 267.12270013786 -1.05956697214396 1.06 267 266.824146892554 0.175853107445619 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 766738141.138855 267.12295386121 554.150345090884 "C14H18O5" "O5" "CHO" 14 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 266.11567740905 267.12270013786 0.953432554317845 0.95 267 266.824681984563 0.175318015437028 6 0.357142857142857 1.28571428571429 1 20.4704172065923 19 0.9 30 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 156965852.977695 359.133009244498 342.586811552539 "C16H22O9" "O9" "CHO" 16 22 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.125732792338 359.13365875466 -1.8136372300198 1.81 359 358.73199811803 0.268001881969667 6 0.5625 1.375 -3 27.5481832540385 25 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 44847522.8912832 359.169545232044 560.696280710949 "C17H26O8" "O8" "CHO" 17 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.162268779884 359.17004425996 -1.39330119184308 1.39 359 358.768493309166 0.231506690833726 5 0.470588235294118 1.52941176470588 -3 27.5509821390615 25 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 254183012.75028 359.206083268496 330.613525182747 "C18H30O7" "O7" "CHO" 18 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.198806816336 359.20642976526 -0.96733087157752 0.97 359 358.80499054692 0.195009453079706 4 0.388888888888889 1.66666666666667 -3 27.5537810240846 25 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 108659137.204579 359.242629666219 651.70093778167 "C19H34O6" "O6" "CHO" 19 34 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.235353214059 359.24281527056 -0.518107270435131 0.52 359 358.841496136609 0.158503863390877 3 0.315789473684211 1.78947368421053 -3 27.5565799091077 25 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 53635895.7402612 359.278267806528 646.039841791667 "C20H38O5" "O5" "CHO" 20 38 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.270991354368 359.27920077586 -2.60408839816273 2.6 359 358.877094483052 0.122905516947696 2 0.25 1.9 -3 27.5593787941308 25 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 94501986.4388212 269.102340645907 509.750583 "C13H16O6" "O6" "CHO" 13 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.095064193747 269.10196469636 1.40229939771406 1.4 269 268.801858568293 0.198141431706858 6 0.461538461538462 1.23076923076923 0 20.6226683264769 19 0.9 28 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 159642708.384546 269.123664111593 126.124454687561 "C10H20O8" "O8" "CHO" 10 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.116387659433 269.12309406856 2.12610291346772 2.13 269 268.823158224007 0.176841775993182 1 0.8 2 -7 20.6242936628 18 0.9 22 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 54818277.8662213 361.184760991827 551.007935 "C17H28O8" "O8" "CHO" 17 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.177484539667 361.18569432376 -2.5913111537762 2.59 361 360.781458861029 0.218541138971261 4 0.470588235294118 1.64705882352941 -4 27.7060321439692 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 270332205.929435 407.22659111443 371.886923599262 "C19H34O9" "O9" "CHO" 19 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.21931466227 407.22755913746 -2.38300591591165 2.38 407 406.771878264798 0.228121735201739 3 0.473684210526316 1.78947368421053 -6 31.2477140527154 28 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 161305884.711567 361.200420442837 555.742338896937 "C21H28O5" "O5" "CHO" 21 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.193143990677 361.20095045686 -1.47147171399301 1.47 361 360.797100826556 0.202899173444109 8 0.238095238095238 1.33333333333333 3 27.7072056926692 26 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 33605035.0957564 361.200421125726 608.6628259 "C21H28O5" "O5" "CHO" 21 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.193144673566 361.20095045686 -1.46957581454054 1.47 361 360.797101508682 0.202898491317683 8 0.238095238095238 1.33333333333333 3 27.7072056926692 26 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 48809173.1293542 361.236350311805 672.148863647299 "C22H32O4" "O4" "CHO" 22 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.229073859645 361.23733596216 -2.73617657909937 2.74 361 360.832990575911 0.167009424088803 7 0.181818181818182 1.45454545454545 3 27.7100045776923 26 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 44586969.8169834 269.190034324818 620.327888224073 "C19H24O" "O" "CHO" 19 24 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.182757872658 269.18999184006 0.158417186656811 0.16 269 268.889454327659 0.110545672341175 8 0.0526315789473684 1.26315789473684 7 20.6294396452231 20 1 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 59149270.3098 269.210778723392 599.095938543424 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203502271232 269.21112121226 -1.27697388379719 1.28 269 268.910175562852 0.0898244371479109 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 32682955.1988247 269.210779255202 704.2091732 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203502803042 269.21112121226 -1.27499102135361 1.27 269 268.910176094068 0.0898239059317234 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 20481777.922575 269.210779759833 737.849164277252 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203503307673 269.21112121226 -1.27310949627133 1.27 269 268.910176598136 0.089823401864237 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 24255903.1921241 269.210779760648 720.797751903011 "C16H28O3" "O3" "CHO" 16 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.203503308488 269.21112121226 -1.27310645745205 1.27 269 268.91017659895 0.0898234010501255 3 0.1875 1.75 0 20.6310649815462 19 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 41631276.8930532 497.273872984588 697.231700134634 "C26H40O9" "O9" "CHO" 26 40 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.266596532428 497.27450932886 -1.28226295388005 1.28 497 496.718612535575 0.281387464424995 7 0.346153846153846 1.53846153846154 -2 38.1744025289769 35 0.9 54 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 123640709.900031 363.202121477666 411.488671632464 "C17H30O8" "O8" "CHO" 17 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.194845025506 363.20134438756 2.14550294331381 2.15 363 362.796566744127 0.203433255872937 3 0.470588235294118 1.76470588235294 -5 27.8610821488769 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 51893745.8590981 271.154134758418 656.324952666371 "C14H22O5" "O5" "CHO" 14 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.146858306258 271.15400026546 0.497851275615826 0.5 271 270.851361629168 0.148638370831748 4 0.357142857142857 1.57142857142857 -1 20.7805172164077 19 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 91882157.7966795 271.190086449064 522.454214855012 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.182809996904 271.19038577076 -1.10784877836682 1.11 271 270.887273175835 0.112726824164724 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 118392146.634107 271.19008799915 676.348553095899 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.18281154699 271.19038577076 -1.10211159712884 1.1 271 270.88727472419 0.11272527580951 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 110994569.485144 271.190687279487 650.796587780275 "C15H26O4" "O4" "CHO" 15 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 270.183410827327 271.19038577076 1.11594093105462 1.12 271 270.887873335366 0.112126664634332 3 0.266666666666667 1.73333333333333 -1 20.7833161014308 19 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 34459265.8331405 365.143711940654 406.338450959632 "C15H24O10" "O10" "CHO" 15 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.136435488494 365.14422344076 -1.40469356037601 1.4 365 364.735989209859 0.264010790141356 4 0.666666666666667 1.6 -6 28.0105343837385 25 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 147091957.187123 365.180231127588 483.715202310024 "C16H28O9" "O9" "CHO" 16 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.172954675428 365.18060894606 -1.037469881067 1.04 365 364.772467619142 0.227532380857724 3 0.5625 1.75 -6 28.0133332687615 25 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 131532782.672512 273.133144150694 543.853265769681 "C13H20O6" "O6" "CHO" 13 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.125867698534 273.13326482396 -0.44344650884242 0.44 273 272.828161241877 0.171838758122817 4 0.461538461538462 1.53846153846154 -2 20.9327683362923 19 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 105849829.691487 415.232862859968 632.541304240809 "C21H34O8" "O8" "CHO" 21 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.225586407808 415.23264451516 0.527115695300077 0.53 415 414.76921013578 0.230789864219503 5 0.380952380952381 1.61904761904762 -3 31.863489851 29 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 329460600.930341 293.138129661566 591.901953921204 "C16H20O5" "O5" "CHO" 16 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.130853209406 293.13835020166 -0.754935987016544 0.75 293 292.810809007212 0.189190992788497 7 0.3125 1.25 2 22.4716210576538 21 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 20714290.9423802 415.320307417715 738.838470715591 "C27H42O3" "O3" "CHO" 27 42 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.313030965555 415.32067165886 -0.87914479566723 0.88 415 414.856557052153 0.143442947846893 7 0.111111111111111 1.55555555555556 4 31.8702611697462 30 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 39307060.671197 417.174399864334 354.780846852846 "C19H28O10" "O10" "CHO" 19 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 416.167123412174 417.17552356836 -2.70012685460488 2.7 417 416.708579202583 0.291420797417459 6 0.526315789473684 1.47368421052632 -4 32.0129420858615 29 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 72580500.7774554 367.197211867348 361.73699122551 "C16H30O9" "O9" "CHO" 16 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.189935415188 367.19625900986 2.60208540940941 2.6 367 366.787196180189 0.212803819810574 2 0.5625 1.875 -7 28.1683832736692 25 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 128211811.762306 303.143971383947 417.593907069203 "C14H22O7" "O7" "CHO" 14 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.136694931787 303.14382951006 0.469568540937938 0.47 303 302.805478117337 0.194521882662741 4 0.5 1.57142857142857 -3 23.2412733121462 21 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 85935594.4512671 445.279071745936 438.506395746307 "C23H40O8" "O8" "CHO" 23 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.271795293776 445.27959470656 -1.17711866829922 1.18 445 444.781869156486 0.218130843513961 4 0.347826086956522 1.73913043478261 -4 34.1747937118769 31 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 57454732.6112836 275.127778314385 596.885863938794 "C16H18O4" "O4" "CHO" 16 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.120501862225 275.12778551556 -0.0262701072405876 0.03 275 274.820568179242 0.179431820758225 8 0.25 1.125 4 21.0861930048769 20 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 78231118.4735492 369.081520498199 272.577506155769 "C16H16O10" "O10" "CHO" 16 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.074244046039 369.08162318556 -0.278985456478217 0.28 369 368.66940077519 0.330599224810442 9 0.625 1 -1 28.3134112871846 26 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 224376384.963835 275.200046063441 585.376096089965 "C18H26O2" "O2" "CHO" 18 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 274.192769611281 275.20055652616 -1.86169285098841 1.86 275 274.892755233484 0.10724476651643 6 0.111111111111111 1.44444444444444 4 21.0917907749231 20 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 56867766.8623996 421.1484238 509.011694849857 "C21H24O9" "O9" "CHO" 21 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.14114734784 421.14930881846 -2.10647889544541 2.11 421 420.67816570762 0.321834292380345 10 0.428571428571429 1.14285714285714 1 32.3186178743308 30 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 28975700.2017335 483.237975188856 632.257381918728 "C28H34O7" "O7" "CHO" 28 34 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 482.230698736696 483.23772989286 0.508669391364644 0.51 483 482.698387348713 0.301612651287371 12 0.25 1.21428571428571 5 37.0946502646692 35 0.9 58 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 36270223.0034787 421.207574941315 265.735987316107 "C19H32O10" "O10" "CHO" 19 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.200298489155 421.20682369596 1.78782679996146 1.79 421 420.737250800242 0.262749199758161 4 0.526315789473684 1.68421052631579 -6 32.3230420956769 29 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 41307727.9201299 303.194974912944 600.053642705637 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187698460784 303.19547114846 -1.64214333842672 1.64 303 302.856424695338 0.143575304661852 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 27645670.1253526 303.194976080426 732.293432901961 "C19H26O3" "O3" "CHO" 19 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.187699628266 303.19547114846 -1.63827989895686 1.64 303 302.856425861516 0.14357413848353 7 0.157894736842105 1.36842105263158 4 23.2452457458692 22 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 50666396.1325807 333.117750541239 396.23390841223 "C14H20O9" "O9" "CHO" 14 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.110474089079 333.11800869086 -0.7773004501354 0.78 333 332.745788285049 0.254211714951111 5 0.642857142857143 1.42857142857143 -4 25.5469794029769 23 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 196163697.761911 425.179504475429 632.520617319769 "C21H28O9" "O9" "CHO" 21 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.172228023269 425.18060894606 -2.60382589435143 2.6 425 424.704745242354 0.295254757645523 8 0.428571428571429 1.33333333333333 -1 32.6287178841462 30 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 26463899.0512268 425.238330358159 360.171596790792 "C19H36O10" "O10" "CHO" 19 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.231053905999 425.23812382356 0.486844603059823 0.49 425 424.763505439578 0.236494560421704 2 0.526315789473684 1.89473684210526 -8 32.6331421054923 29 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 114158475.339527 425.28893742047 734.716075542769 "C24H40O6" "O6" "CHO" 24 40 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.28166096831 425.28976546196 -1.95163158392081 1.95 425 424.814055993591 0.18594400640859 5 0.25 1.66666666666667 -1 32.6371145392154 30 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 262949275.010957 427.137910260031 339.935481969123 "C23H22O8" "O8" "CHO" 23 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.130633807871 427.13874413236 -1.95684671046824 1.96 427 426.660964253562 0.339035746438185 13 0.347826086956522 0.956521739130435 5 32.7793436677077 31 0.9 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 58978791.4201547 373.184936094587 585.058700801063 "C18H28O8" "O8" "CHO" 18 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.177659642427 373.18569432376 -2.03727750275073 2.04 373 372.768234461064 0.231765538935576 5 0.444444444444444 1.55555555555556 -3 28.6291090670462 26 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 298388466.739265 373.257503 708.797984063577 "C20H36O6" "O6" "CHO" 20 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.25022654784 373.25846533436 -2.58518139510992 2.59 373 372.840720337623 0.159279662377457 3 0.3 1.8 -3 28.6347068370923 26 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 34833788.7601509 373.272987109714 721.783204640829 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.265710657554 373.27372146746 -1.9726709308197 1.97 373 372.856187157641 0.14381284235867 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 50713117.48 279.122437941579 487.5904432 "C15H18O5" "O5" "CHO" 15 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.115161489419 279.12270013786 -0.942761550888026 0.94 279 278.810767333809 0.189232666190605 7 0.333333333333333 1.2 2 21.3934941296692 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 84274327.8321213 279.122437941754 525.057931932435 "C15H18O5" "O5" "CHO" 15 18 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.115161489594 279.12270013786 -0.94276092157659 0.94 279 278.810767333984 0.189232666015755 7 0.333333333333333 1.2 2 21.3934941296692 20 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 25372514.2421394 279.144338186565 213.737970195823 "C12H22O7" "O7" "CHO" 12 22 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.137061734405 279.14382951006 1.82886991688993 1.83 279 278.832643124786 0.167356875213784 2 0.583333333333333 1.83333333333333 -5 21.3951194659923 19 0.9 26 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 139211582.372844 375.1643322 465.572975817896 "C17H26O9" "O9" "CHO" 17 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.15705574784 375.16495888226 -1.674917659137 1.67 375 374.745420355103 0.254579644896978 5 0.529411764705882 1.52941176470588 -4 28.7813601869308 26 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 147776009.117211 375.200415227562 550.195506456014 "C18H30O8" "O8" "CHO" 18 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.193138775402 375.20134438756 -2.48310271265999 2.48 375 374.781463092034 0.21853690796587 4 0.444444444444444 1.66666666666667 -4 28.7841590719538 26 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 97070848.9399767 279.180017243901 519.852726355578 "C13H26O6" "O6" "CHO" 13 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.172740791741 279.18021501536 -0.710966352910406 0.71 279 278.868282342568 0.131717657431977 1 0.461538461538462 2 -5 21.3979183510154 19 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 31707981.101934 279.19504137854 568.272127724537 "C17H26O3" "O3" "CHO" 17 26 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.18776492638 279.19547114846 -1.54489152359917 1.54 279 278.883289701124 0.116710298875944 5 0.176470588235294 1.52941176470588 2 21.3990918997154 20 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 27475368.3814662 339.158545393482 814.320100767564 "C21H22O4" "O4" "CHO" 21 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.151268941322 339.15908564316 -1.59765681111326 1.6 339 338.779837931794 0.220162068206093 11 0.19047619047619 1.04761904761905 7 26.0116776300769 25 1 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 209136036.28307 289.165009761513 404.200863400491 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157733309353 289.16456495156 1.54363357824334 1.54 289 288.842125528333 0.157874471666901 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 20959968.0858809 391.248836372012 666.876085752277 "C23H34O5" "O5" "CHO" 23 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.241559919852 391.24790064826 2.39780650791881 2.4 391 390.811964426064 0.188035573935679 7 0.217391304347826 1.47826086956522 2 30.0185095535462 28 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 85321046.7634184 391.263373288753 487.995891799603 "C27H34O2" "O2" "CHO" 27 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.256096836593 391.26315678136 0.554782858533661 0.55 391 390.826485110754 0.173514889245837 11 0.0740740740740741 1.25925925925926 9 30.0196831022462 29 1 56 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 36852206.0101355 377.181146807019 469.199297785449 "C17H28O9" "O9" "CHO" 17 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.173870354859 377.18060894606 1.42982009491112 1.43 377 376.759982968914 0.240017031085586 4 0.529411764705882 1.64705882352941 -5 28.9364101918385 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 38576129.9708501 377.195891928277 524.677014542771 "C21H28O6" "O6" "CHO" 21 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.188615476117 377.19586507916 0.071371423464582 0.07 377 376.774711625638 0.225288374361696 8 0.285714285714286 1.33333333333333 2 28.9375837405385 27 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 32464299.6689346 377.195892625204 567.284280690343 "C21H28O6" "O6" "CHO" 21 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.188616173044 377.19586507916 0.0732240233358634 0.07 377 376.774712321787 0.225287678212851 8 0.285714285714286 1.33333333333333 2 28.9375837405385 27 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 46803445.2332361 377.231285904249 693.789473947398 "C22H32O5" "O5" "CHO" 22 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.224009452089 377.23225058446 -2.56411123891076 2.56 377 376.810066080381 0.189933919619477 7 0.227272727272727 1.45454545454545 2 28.9403826255615 27 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 67338762.2016111 379.195440331224 576.185730623586 "C17H30O9" "O9" "CHO" 17 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 378.188163879064 379.19625900986 -2.16473891619747 2.16 379 378.772027314975 0.227972685024554 3 0.529411764705882 1.76470588235294 -6 29.0914601967462 26 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 207681525.520783 441.174557814796 417.287868938403 "C21H28O10" "O10" "CHO" 21 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 440.167281362636 441.17552356836 -2.19406031487968 2.19 441 440.68193836227 0.318061637730409 8 0.476190476190476 1.33333333333333 -2 33.8590959320154 31 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 38068599.099451 293.102438823963 514.793304632014 "C15H16O6" "O6" "CHO" 15 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.095162371803 293.10196469636 1.62319567076438 1.62 293 292.775158022317 0.224841977683411 8 0.4 1.06666666666667 2 22.4688221726308 21 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 26635985.2740878 365.217691637346 492.546088668655 "C17H32O8" "O8" "CHO" 17 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.210415185186 365.21699445136 1.91423956294624 1.91 365 364.80988630016 0.190113699839571 2 0.470588235294118 1.88235294117647 -6 28.0161321537846 25 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 100186527.57926 293.160354698608 323.357755615816 "C13H24O7" "O7" "CHO" 13 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.153078246448 293.15947957386 2.99543223456338 3 293 292.833009227579 0.1669907724214 2 0.538461538461538 1.84615384615385 -5 22.4732463939769 20 0.9 28 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 102870801.123346 381.119058609284 513.83989365742 "C18H20O9" "O9" "CHO" 18 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.111782157124 381.11800869086 2.76213070290003 2.76 381 380.693497663681 0.306502336318601 9 0.5 1.11111111111111 0 29.2392870952846 27 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 72508119.5500422 381.174975139903 454.535353898596 "C16H28O10" "O10" "CHO" 16 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.167698687743 381.17552356836 -1.44259614601445 1.44 381 380.749351757403 0.250648242597265 3 0.625 1.75 -7 29.2437113166308 26 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 110189528.203936 381.175971421112 263.908422538507 "C16H28O10" "O10" "CHO" 16 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 380.168694968952 381.17552356836 1.17803690309422 1.18 381 380.750346926155 0.24965307384474 3 0.625 1.75 -7 29.2437113166308 26 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 175100488.276844 477.231975614841 726.686649982369 "C22H36O11" "O11" "CHO" 22 36 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 476.224699162681 477.23303844586 -2.23178474533239 2.23 477 476.699094127477 0.300905872522947 5 0.5 1.63636363636364 -6 36.6327509225923 33 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 129278756.702755 399.1637843 418.869196353694 "C19H26O9" "O9" "CHO" 19 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.15650784784 399.16495888226 -2.95005164257337 2.95 399 398.718074452487 0.281925547513026 7 0.473684210526316 1.36842105263158 -2 30.6275140330846 28 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 39693650.03 479.226167330729 531.184191332583 "C25H34O9" "O9" "CHO" 25 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 478.218890878569 479.22755913746 -2.91039680261822 2.91 479 478.69105911108 0.308940888920176 9 0.36 1.36 0 36.7861755911769 34 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 446622175.208976 447.222095357102 549.51250135672 "C21H34O10" "O10" "CHO" 21 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.214818904942 447.22247375976 -0.84802799448736 0.85 447 446.72272317013 0.277276829870345 5 0.476190476190476 1.61904761904762 -5 34.3242459467385 31 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 193091134.575252 385.11287648203 295.37829693985 "C17H20O10" "O10" "CHO" 17 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.10560002987 385.11292331316 -0.121922538907357 0.12 385 384.682856003712 0.317143996288451 8 0.588235294117647 1.17647058823529 -2 29.5465882200769 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 61406524.5214969 331.174754468635 466.664218485144 "C16H26O7" "O7" "CHO" 16 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 330.167478016475 331.17512963766 -1.13629915114426 1.14 331 330.804961779217 0.195038220782521 4 0.4375 1.625 -3 25.3975271681154 23 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 129765991.223512 321.205872765715 635.935530285942 "C19H28O4" "O4" "CHO" 19 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.198596313555 321.20603583456 -0.509274078215951 0.51 321 320.847211418665 0.15278858133513 6 0.210526315789474 1.47368421052632 2 24.6306737986462 23 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 120468581.501674 311.220928811078 695.818675516397 "C18H30O4" "O4" "CHO" 18 30 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 310.213652358918 311.22168589836 -2.44053501900128 2.44 311 310.873416741649 0.126583258351047 4 0.222222222222222 1.66666666666667 0 23.8626468804769 22 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 80811414.3992582 453.138436436 493.038948676533 "C21H24O11" "O11" "CHO" 21 24 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.13115998384 453.13913806306 -1.55182195362753 1.55 453 452.632458009725 0.367541990275186 10 0.523809523809524 1.14285714285714 -1 34.7793739700692 32 0.9 44 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 179664754.461159 285.133163602482 445.618057634032 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125887150322 285.13326482396 -0.356255739433519 0.36 285 284.814781364742 0.185218635257911 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 68244536.7337096 285.133164180486 486.650771716186 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125887728326 285.13326482396 -0.354221415084951 0.35 285 284.814781942101 0.185218057899306 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 260884371.899441 285.133164708043 546.080449677056 "C14H20O6" "O6" "CHO" 14 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.125888255883 285.13326482396 -0.352364642383981 0.35 285 284.814782469069 0.185217530931368 5 0.428571428571429 1.42857142857143 -1 21.8558452593692 20 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 247453001.176331 313.128264107885 226.969029141876 "C15H20O7" "O7" "CHO" 15 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.120987655725 313.12817944626 0.271246178111766 0.27 313 312.778622290824 0.22137770917584 6 0.466666666666667 1.33333333333333 -1 24.0093002303154 22 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 19994492.969678 387.165573626116 671.709005556582 "C18H26O9" "O9" "CHO" 18 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.158297173956 387.16495888226 1.59194781138265 1.59 387 386.733261087829 0.26673891217149 6 0.5 1.44444444444444 -3 29.7044371100077 27 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 100244422.659936 405.226999159025 625.841143662361 "C23H32O6" "O6" "CHO" 23 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.219722706865 405.22716520676 -0.410785831692737 0.41 405 404.774519071634 0.225480928365812 8 0.260869565217391 1.39130434782609 2 31.0938375965077 29 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 63678411.6553312 285.242386384294 749.111262209133 "C17H32O3" "O3" "CHO" 17 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 284.235109932134 285.24242133986 -0.122981168610347 0.12 285 284.92388218742 0.0761178125798097 2 0.176470588235294 1.88235294117647 -1 21.8642419144385 20 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 296657495.913035 287.1061535 205.01103129315 "C20H14O2" "O2" "CHO" 20 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.09887704784 287.10665614336 -1.7568868678561 1.76 287 286.785568204115 0.214431795885332 14 0.1 0.7 12 22.0076445916308 22 1 42 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 100839859.3 347.186155724485 570.000706326422 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178879272325 347.18530039306 2.47077876843481 2.47 347 346.798484561386 0.201515438614024 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 182471087.501807 389.216169966051 376.938757837776 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.208893513891 389.21699445136 -2.12381870375921 2.12 389 388.781567713571 0.218432286428822 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 439889384.048066 389.216171560415 480.762056517527 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.208895108255 389.21699445136 -2.11971172063763 2.12 389 388.781569306155 0.218430693845164 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 393795305.099982 287.185161414748 652.805244441464 "C15H26O5" "O5" "CHO" 15 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.177884962588 287.18530039306 -0.485636100172797 0.49 287 286.864487897919 0.135512102080781 3 0.333333333333333 1.73333333333333 -2 22.0136941493 20 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 65159554.4889356 461.254260642514 701.634794390176 "C26H36O7" "O7" "CHO" 26 36 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.246984190354 461.25337995666 1.9135070609788 1.91 461 460.739220014426 0.260779985573606 9 0.269230769230769 1.38461538461538 2 35.4035464234231 33 0.9 54 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 72555454.7573709 389.267699617064 755.576135852524 "C24H36O4" "O4" "CHO" 24 36 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.260423164904 389.26863608976 -2.41197052312261 2.41 389 388.833039826116 0.16696017388449 7 0.166666666666667 1.5 3 29.8662584336615 28 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 117031422.667616 349.221171421555 527.042657536609 "C17H32O7" "O7" "CHO" 17 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.213894969395 349.22207982906 -2.60876294157388 2.61 349 348.831227941749 0.168772058251307 2 0.411764705882353 1.88235294117647 -5 26.7857541059154 24 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 46342665.2913125 391.159539171341 456.968384070374 "C17H26O10" "O10" "CHO" 17 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.152262719181 391.15987350456 -0.856930103756844 0.86 391 390.722766935445 0.277233064554707 5 0.588235294117647 1.52941176470588 -5 30.0117382348 27 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 81016541.3588408 363.164969124192 341.856174 "C16H26O9" "O9" "CHO" 16 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.157692672032 363.16495888226 0.0282803106293501 0.03 363 362.759455875303 0.24054412469718 4 0.5625 1.625 -5 27.8582832638538 25 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 154969918.301191 363.201194044798 552.132759317953 "C17H30O8" "O8" "CHO" 17 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.193917592638 363.20134438756 -0.415089140559947 0.42 363 362.795640346839 0.204359653161134 3 0.470588235294118 1.76470588235294 -5 27.8610821488769 25 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 87274320.0453515 317.159563126499 414.946979590079 "C15H24O7" "O7" "CHO" 15 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.152286674339 317.15947957386 0.264279723834504 0.26 317 316.80541992494 0.194580075059946 4 0.466666666666667 1.6 -3 24.3194002401308 22 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 91187303.6660579 391.284150943424 959.524657137378 "C24H38O4" "O4" "CHO" 24 38 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.276874491264 391.28428615356 -0.346446701969797 0.35 391 390.84723956491 0.152760435089647 6 0.166666666666667 1.58333333333333 2 30.0213084385692 28 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 79201627.83209 393.175031462207 416.238379146144 "C17H28O10" "O10" "CHO" 17 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.167755010047 393.17552356836 -1.25483583656805 1.25 393 392.736008709614 0.26399129038623 4 0.588235294117647 1.64705882352941 -6 30.1667882397077 27 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 87007847.15 291.179404224032 399.958236683969 "C14H26O6" "O6" "CHO" 14 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.172127771872 291.18021501536 -2.79417370029456 2.79 291 290.854270699999 0.145729300000539 2 0.428571428571429 1.85714285714286 -4 22.3209952740923 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 47956517.2200772 291.179405415394 502.797118651757 "C14H26O6" "O6" "CHO" 14 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.172128963234 291.18021501536 -2.79006798092049 2.79 291 290.854271890031 0.145728109968786 2 0.428571428571429 1.85714285714286 -4 22.3209952740923 20 0.9 30 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 40395156.2043273 291.231420762583 686.974925372166 "C19H30O2" "O2" "CHO" 19 30 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 290.224144310423 291.23185665376 -1.50191217908893 1.5 291 290.906229156419 0.093770843581126 5 0.105263157894737 1.57894736842105 3 22.3249677078154 21 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 113570826.893987 293.101764263631 385.68658416586 "C15H16O6" "O6" "CHO" 15 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 292.094487811471 293.10196469636 -0.686191411715069 0.69 293 292.774484215205 0.225515784795277 8 0.4 1.06666666666667 2 22.4688221726308 21 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 52797386.7866564 415.231729 732.4912798 "C21H34O8" "O8" "CHO" 21 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 414.22445254784 415.23264451516 -2.21019100734898 2.21 415 414.768077541891 0.231922458109352 5 0.380952380952381 1.61904761904762 -3 31.863489851 29 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 187943279.485802 475.158462093816 465.679009252778 "C24H26O10" "O10" "CHO" 24 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.151185641656 475.15987350456 -2.97671035465098 2.98 475 474.627895910174 0.37210408982645 12 0.416666666666667 1.08333333333333 2 36.4732766963385 34 0.9 50 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 124607407.063774 319.138668138025 597.899913788873 "C14H22O8" "O8" "CHO" 14 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.131391685865 319.13874413236 -0.238877196496738 0.24 319 318.78231505013 0.217684949870318 4 0.571428571428571 1.57142857142857 -4 24.4716513600154 22 0.9 30 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 338683412.3 475.252989006723 555.218476808722 "C23H38O10" "O10" "CHO" 23 38 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.245712554563 475.25377388736 -1.65500839804245 1.66 475 474.722317273485 0.277682726514911 5 0.434782608695652 1.65217391304348 -5 36.4804998027077 33 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 145863853.52124 445.205951584873 506.792449620506 "C21H32O10" "O10" "CHO" 21 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.198675132713 445.20682369596 -1.96333563296878 1.96 445 444.708830642048 0.291169357951901 6 0.476190476190476 1.52380952380952 -4 34.1691959418308 31 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 54150998.5761738 477.264156713207 627.8149972 "C30H36O5" "O5" "CHO" 30 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 476.256880261047 477.26355071206 1.27242497098615 1.27 477 476.731239292141 0.26876070785886 13 0.166666666666667 1.2 8 36.6350980199923 35 1 62 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 63613921.39 343.1392698 421.807094942433 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.13199334784 343.13874413236 1.53644689843183 1.54 343 342.756117425878 0.243882574122495 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 56626978.6924683 367.210432662759 502.229690938331 "C20H30O6" "O6" "CHO" 20 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 366.203156210599 367.21151514296 -2.9559554107508 2.96 367 366.800402213142 0.199597786857851 6 0.3 1.5 0 28.1695568223692 26 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 36944895.7384413 303.179389287395 551.138931683107 "C15H26O6" "O6" "CHO" 15 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.172112835235 303.18021501536 -2.73264119985139 2.73 303 302.840856472838 0.159143527162144 3 0.4 1.73333333333333 -3 23.2440721971692 21 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 133549548.968376 321.133270127935 600.7851595 "C17H20O6" "O6" "CHO" 17 20 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 320.125993675775 321.13326482396 0.0165683984000277 0.02 321 320.774689849639 0.225310150361224 8 0.352941176470588 1.17647058823529 2 24.6250760286 23 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 190287258.055721 399.272966232984 608.910988866428 "C22H38O6" "O6" "CHO" 22 38 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.265689780824 399.27411539816 -2.88542348861363 2.89 399 398.827134471949 0.17286552805075 4 0.272727272727273 1.72727272727273 -2 30.6359106881538 28 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 182508696.061768 481.2428022 553.715133724983 "C25H36O9" "O9" "CHO" 25 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 480.23552574784 481.24320920126 -0.847503439684491 0.85 481 480.70544218784 0.294557812159951 8 0.36 1.44 -1 36.9412255960846 34 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 39312805.54 357.191078835296 713.991286040034 "C18H28O7" "O7" "CHO" 18 28 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.183802383136 357.19077970146 0.839829981178803 0.84 357 356.792236085672 0.207763914328325 5 0.388888888888889 1.55555555555556 -2 27.3987310191769 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 80943151.9241955 297.096777873609 401.423138306218 "C14H16O7" "O7" "CHO" 14 16 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.089501421449 297.09687931866 -0.342616170062967 0.34 297 296.765036957296 0.234963042703953 7 0.5 1.14285714285714 0 22.7761232974231 21 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 106318648.873581 401.216734788988 700.929372046688 "C20H32O8" "O8" "CHO" 20 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.209458336828 401.21699445136 -0.648816180110935 0.65 401 400.768732598619 0.231267401381217 5 0.4 1.6 -3 30.7853629230154 28 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 136472445.084707 401.25232657584 504.278939117413 "C21H36O7" "O7" "CHO" 21 36 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.24505012368 401.25337995666 -2.63183971822829 2.63 401 400.804284643364 0.195715356636356 4 0.333333333333333 1.71428571428571 -3 30.7881618080385 28 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 390714472.170174 403.195373883544 366.743322132985 "C19H30O9" "O9" "CHO" 19 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 402.188097431384 403.19625900986 -2.20077700374462 2.2 403 402.745162327085 0.254837672914505 5 0.473684210526316 1.57894736842105 -4 30.9376140429 28 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 331938011.127053 323.205878222536 547.67045804277 "C15H30O7" "O7" "CHO" 15 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.198601770376 323.20642976526 -1.71180979981446 1.71 323 322.844983651526 0.155016348474476 1 0.466666666666667 2 -6 24.7845502548538 22 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 150254622.324098 405.117557643625 526.160117609672 "C20H20O9" "O9" "CHO" 20 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.110281191465 405.11800869086 -1.11614887320756 1.12 405 404.665199759608 0.334800240392042 11 0.45 1 2 31.0854409414385 29 0.9 42 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 57119850.849138 405.174458892601 366.377942312432 "C18H28O10" "O10" "CHO" 18 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.167182440441 405.17552356836 -2.63424593876459 2.63 405 404.722037472141 0.277962527858904 5 0.555555555555556 1.55555555555556 -5 31.0898651627846 28 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 58557563.408792 427.122512631448 380.113689434319 "C19H22O11" "O11" "CHO" 19 22 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.115236179288 427.12348799926 -2.28897661750039 2.29 427 426.645583818108 0.354416181891565 9 0.578947368421053 1.15789473684211 -2 32.7781701190077 30 0.9 40 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 243240488.427689 297.206071467924 695.35502263217 "C17H28O4" "O4" "CHO" 17 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.198795015764 297.20603583456 0.120302190983355 0.12 297 296.874208513407 0.125791486592789 4 0.235294117647059 1.64705882352941 0 22.7845199524923 21 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 34614863.0460611 297.241827977623 757.048835394514 "C18H32O3" "O3" "CHO" 18 32 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.234551525463 297.24242133986 -2.00301495516188 2 297 296.909925097068 0.0900749029319172 3 0.166666666666667 1.77777777777778 0 22.7873188375154 21 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 52518307.9459649 491.28413541346 756.175605110329 "C24H42O10" "O10" "CHO" 24 42 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.2768589613 491.28507401496 -1.91443157638775 1.91 491 490.735563158929 0.264436841071301 4 0.416666666666667 1.75 -6 37.7136767356 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 82406287.8747297 493.205422007142 486.370020786624 "C25H32O10" "O10" "CHO" 25 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.198145554982 493.20682369596 -2.84781409820296 2.85 493 492.654704426836 0.345295573163753 10 0.4 1.28 0 37.8615036341385 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 85305596.5712013 493.206890820874 414.205857094437 "C25H32O10" "O10" "CHO" 25 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.199614368714 493.20682369596 0.136377420914572 0.14 493 492.656171600478 0.343828399522295 10 0.4 1.28 0 37.8615036341385 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 33373472.0155047 325.16402905807 548.587070877256 "C17H24O6" "O6" "CHO" 17 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.15675260591 325.16456495156 -1.653192431402 1.65 325 324.800947998343 0.199052001656696 6 0.352941176470588 1.41176470588235 0 24.9351760384154 23 0.9 36 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 100361000.933728 495.294759651395 547.857144204317 "C27H42O8" "O8" "CHO" 27 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.287483199235 495.29524477036 -0.981451041128317 0.98 495 494.74170909801 0.258290901989596 7 0.296296296296296 1.55555555555556 -1 38.0221514090923 35 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 32460416.1209947 495.29476249602 735.576324970442 "C27H42O8" "O8" "CHO" 27 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.28748604386 495.29524477036 -0.975696034458519 0.98 495 494.741711939459 0.258288060540963 7 0.296296296296296 1.55555555555556 -1 38.0221514090923 35 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 185861972.792419 495.330264255328 453.86473923413 "C28H46O7" "O7" "CHO" 28 46 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 494.322987803168 495.33163027566 -2.76341656295205 2.76 495 494.777174057186 0.222825942814495 6 0.25 1.64285714285714 -1 38.0249502941154 35 0.9 58 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 295862489.021964 411.149591256616 428.377022754123 "C16H26O12" "O12" "CHO" 16 26 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 410.142314804456 411.14970274916 -0.27183867633433 0.27 411 410.690497949979 0.309502050020967 4 0.75 1.625 -8 31.5494174074615 28 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 57595619.0838362 377.093673051125 181.050367952247 "C11H20O14" "O14" "CHO" 11 20 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.086396598965 377.09258180236 2.9015906315412 2.9 377 376.672606886998 0.327393113002302 2 1.27272727272727 1.81818181818182 -12 28.9296388730923 25 0.9 24 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 50862179.0014252 315.252136121319 789.019972115281 "C18H34O4" "O4" "CHO" 18 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 314.244859669159 315.25298602596 -2.70459361506848 2.7 315 314.900122769794 0.0998772302058342 2 0.222222222222222 1.88888888888889 -2 24.1727468902923 22 0.9 38 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 29723974.2244966 349.23781288152 691.368366589972 "C21H32O4" "O4" "CHO" 21 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.23053642936 349.23733596216 1.36955065708166 1.37 349 348.847850819711 0.1521491802892 6 0.19047619047619 1.52380952380952 2 26.7869276546154 25 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 40896153.9837994 363.216055246917 497.096593823017 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208778794757 363.21660052066 -1.50541283072955 1.51 363 362.810484954807 0.189515045193218 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 67589660.09 363.216055919457 574.411124963564 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208779467297 363.21660052066 -1.50355605347341 1.5 363 362.810485626596 0.189514373404165 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 40086407.7 413.289060226891 679.963315890054 "C23H40O6" "O6" "CHO" 23 40 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.281783774731 413.28976546196 -1.71056567803959 1.71 413 412.827577970089 0.172422029911274 4 0.260869565217391 1.73913043478261 -2 31.7140376161385 29 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 46040200.17 327.252015016946 658.095065550794 "C19H34O4" "O4" "CHO" 19 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.244738564786 327.25298602596 -2.97632083897008 2.98 327 326.886602493444 0.1133975065556 3 0.210526315789474 1.78947368421053 -1 25.0958238133692 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 78540133.0292901 329.04517009725 269.61610842653 "C20H8O5" "O5" "CHO" 20 8 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.03789364509 329.04444981886 2.19571703122261 2.2 329 328.677755320766 0.32224467923362 17 0.25 0.4 12 25.2336287205154 25 1 42 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" 70944135.2838794 329.086022088275 265.629257953111 "C14H16O9" "O9" "CHO" 14 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.078745636115 329.08670856326 -2.09240919789361 2.09 329 328.718561696093 0.281438303906725 7 0.642857142857143 1.14285714285714 -2 25.2368793931615 23 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 29240036.8725875 319.065234654476 197.811833210515 "C12H14O10" "O10" "CHO" 12 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.057958202316 319.06597312176 -2.32180099540967 2.32 319 318.708963563064 0.291036436935599 6 0.833333333333333 1.16666666666667 -4 24.4660535899692 22 0.9 26 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 95078086.23782 329.15893578973 434.437210016758 "C16H24O7" "O7" "CHO" 16 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 328.15165933757 329.15947957386 -1.65711223615308 1.66 329 328.791393981458 0.208606018542184 5 0.4375 1.5 -2 25.2424771632077 23 0.9 34 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 284292788.823409 355.210943064153 675.512969882082 "C19H30O6" "O6" "CHO" 19 30 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.203666611993 355.21151514296 -1.61511260592733 1.62 355 354.81431135182 0.185688648179564 5 0.315789473684211 1.57894736842105 -1 27.2464798992923 25 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 29614342.3405306 319.174630057078 500.183694102287 "C15H26O7" "O7" "CHO" 15 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.167353604918 319.17512963766 -1.57018178124012 1.57 319 318.818236813783 0.181763186217438 3 0.466666666666667 1.73333333333333 -4 24.4744502450385 22 0.9 32 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 429590390.378152 357.060661628738 220.05498160461 "C18H12O8" "O8" "CHO" 18 12 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.053385176578 357.06049381336 0.471320832753853 0.47 357 356.661964504132 0.338035495868439 13 0.444444444444444 0.666666666666667 5 27.3887090277846 26 0.9 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 308005120.473694 303.100771505425 319.592363389427 "C20H14O3" "O3" "CHO" 20 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 302.093495053265 303.10157076566 -2.64573798538009 2.65 303 302.762326476186 0.237673523814465 14 0.15 0.7 11 23.2380226395 23 1 42 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 214471518.584747 475.218232576265 250.541709044962 "C22H34O11" "O11" "CHO" 22 34 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.210956124105 475.21738838206 1.78020814175438 1.78 475 474.687599652368 0.312400347632149 6 0.5 1.54545454545455 -5 36.4777009176846 33 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 39143734.9735938 343.139270488266 475.726159211369 "C16H22O8" "O8" "CHO" 16 22 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 342.131994036106 343.13874413236 1.53845859252929 1.54 343 342.756118113375 0.243881886625047 6 0.5 1.375 -2 26.3178052061692 24 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 35273875.6106678 305.123996515184 269.976599279106 "C13H20O8" "O8" "CHO" 13 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.116720063024 305.12309406856 2.96743508144166 2.97 305 304.783292334824 0.216707665176045 4 0.615384615384615 1.53846153846154 -4 23.3935244320308 21 0.9 28 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 100573690.941214 369.080570529955 349.516992272572 "C16H16O10" "O10" "CHO" 16 16 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.073294077795 369.08162318556 -2.85990758332166 2.86 369 368.668451867689 0.331548132311354 9 0.625 1 -1 28.3134112871846 26 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 74449513.4572079 419.350763475007 1143.21590497992 "C27H46O3" "O3" "CHO" 27 46 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.343487022847 419.35197178646 -2.88832380672387 2.89 419 418.882512666205 0.117487333794884 5 0.111111111111111 1.7037037037037 2 32.1803611795615 30 0.9 56 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 259227215.371387 429.117121891048 285.741841936173 "C22H20O9" "O9" "CHO" 22 20 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 428.109845438888 429.11800869086 -2.07143054862239 2.07 429 428.63796587919 0.362034120809824 13 0.409090909090909 0.909090909090909 4 32.9315947875923 31 0.9 46 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 32633569.620638 369.154800312064 612.407069840937 "C18H24O8" "O8" "CHO" 18 24 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 368.147523859904 369.15439419616 1.1031336018654 1.1 369 368.74259876416 0.257401235840234 7 0.444444444444444 1.33333333333333 -1 28.3190090572308 26 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 242880441.895195 357.22731608727 668.748136523074 "C19H32O6" "O6" "CHO" 19 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.22003963511 357.22716520676 0.423559859767758 0.42 357 356.828432874806 0.171567125193633 4 0.315789473684211 1.68421052631579 -2 27.4015299042 25 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 35986674.4299451 421.222660577169 624.011111647018 "C23H32O7" "O7" "CHO" 23 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 420.215384125009 421.22207982906 1.38202486384296 1.38 421 420.75231959134 0.247680408659903 8 0.304347826086957 1.39130434782609 1 32.3242156443769 30 0.9 48 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 210876645.551131 423.221597268717 365.589412302709 "C19H34O10" "O10" "CHO" 19 34 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 422.214320816557 423.22247375976 -2.07593868740392 2.08 423 422.749024252321 0.250975747679377 3 0.526315789473684 1.78947368421053 -7 32.4780921005846 29 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 30923947.1620254 425.144207730325 251.658211086302 "C20H24O10" "O10" "CHO" 20 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 424.136931278165 425.14422344076 -0.0370409504051179 0.04 425 424.669487909911 0.330512090088632 9 0.5 1.2 -1 32.6259189991231 30 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 23742583.9868129 453.207050530091 680.029439687053 "C30H28O4" "O4" "CHO" 30 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 452.199774077931 453.20603583456 2.24390985838285 2.24 453 452.700995488705 0.299004511294584 17 0.133333333333333 0.933333333333333 13 34.7845199524923 34 1 62 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 38635978.2710286 313.092577089123 438.014775383973 "C14H16O8" "O8" "CHO" 14 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.085300636963 313.09179394096 2.50940419625908 2.51 313 312.742975120506 0.257024879493883 7 0.571428571428571 1.14285714285714 -1 24.0065013452923 22 0.9 30 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 2866614638.10936 347.169662029247 525.301262496472 "C16H26O8" "O8" "CHO" 16 26 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.162385577087 347.17004425996 -1.10419481990682 1.1 347 346.782009283155 0.217990716844554 4 0.5 1.625 -4 26.6279052159846 24 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 176224154.038383 455.191820302786 276.053125694939 "C22H30O10" "O10" "CHO" 22 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.184543850626 455.19117363216 1.42380588408967 1.42 455 454.683549049741 0.316450950258911 8 0.454545454545455 1.36363636363636 -2 34.93722286 32 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 64145286.061469 317.195190050743 511.290437867449 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.187913598583 317.19586507916 -2.13489633208909 2.13 317 316.841007067842 0.158992932157844 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 162142340.697144 427.231514985323 619.712805409946 "C22H34O8" "O8" "CHO" 22 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.224238533163 427.23264451516 -2.65008353567928 2.65 427 426.754464458981 0.245535541018683 6 0.363636363636364 1.54545454545455 -2 32.7865667740769 30 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 34595153.0938893 427.268252024474 641.3649827 "C23H38O7" "O7" "CHO" 23 38 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.260975572314 427.26903002046 -1.82516352787356 1.83 427 426.791160477226 0.208839522773758 5 0.304347826086957 1.65217391304348 -2 32.7893656591 30 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 100517568.736948 317.195948120701 488.816631466851 "C16H28O6" "O6" "CHO" 16 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.188671668541 317.19586507916 0.262632878589794 0.26 317 316.841764291332 0.158235708667519 3 0.375 1.75 -3 24.3221991251538 22 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 28188694.0424859 429.247175603522 615.939768413852 "C22H36O8" "O8" "CHO" 22 36 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 428.239899151362 429.24829457896 -2.61296399563221 2.61 429 428.767874372527 0.23212562747301 5 0.363636363636364 1.63636363636364 -3 32.9416167789846 30 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 89769290.3862443 305.195533200865 605.508612508463 "C15H28O6" "O6" "CHO" 15 28 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.188256748705 305.19586507916 -1.09102928088623 1.09 305 304.854749142003 0.145250857997326 2 0.4 1.86666666666667 -4 23.3991222020769 21 0.9 32 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 59228223.6524961 431.190611176672 383.319783016533 "C20H30O10" "O10" "CHO" 20 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.183334724512 431.19117363216 -1.30747856232739 1.31 431 430.709139888154 0.290860111845859 6 0.5 1.5 -4 33.0910690138462 30 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 200220556.786759 431.190612941439 474.452095459263 "C20H30O10" "O10" "CHO" 20 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.183336489279 431.19117363216 -1.30337619681113 1.3 431 430.709141650951 0.290858349049415 6 0.5 1.5 -4 33.0910690138462 30 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 170770239.526967 431.226661791359 607.215329482923 "C21H34O9" "O9" "CHO" 21 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.219385339199 431.22755913746 -2.08578723223078 2.09 431 430.745150248403 0.254849751597305 5 0.428571428571429 1.61904761904762 -4 33.0938678988692 30 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 22013112.2118084 339.106580480059 327.420339850909 "C16H18O8" "O8" "CHO" 16 18 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.099304027899 339.10744400476 -2.55405642873525 2.55 339 338.727931042858 0.272068957142494 8 0.5 1.125 0 26.0077051963538 24 0.9 34 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 209692788.969247 465.249295415341 643.653286430642 "C25H36O8" "O8" "CHO" 25 36 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 464.242018963181 465.24829457896 2.15585048346023 2.16 465 464.729793895736 0.270206104263877 8 0.32 1.44 0 35.7108475482154 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 121944899.124135 497.238159226791 499.248413991038 "C25H36O10" "O10" "CHO" 25 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 496.230882774631 497.23812382356 0.0713442720397286 0.07 497 496.682938656079 0.317061343920955 8 0.4 1.44 -2 38.1716036439538 35 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 44243604.0536408 475.195989091064 322.257402666297 "C25H30O9" "O9" "CHO" 25 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 474.188712638904 475.19625900986 -0.569222313393415 0.57 475 474.665381004441 0.334618995558856 11 0.36 1.2 2 36.4760755813615 34 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 52303812.5565681 325.070417593142 520.893027979179 "C18H12O6" "O6" "CHO" 18 12 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.063141140982 325.07066456876 -0.762121903509029 0.76 325 324.707441060813 0.292558939186733 13 0.333333333333333 0.666666666666667 7 24.9279529320462 24 1 38 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 367749132.137514 469.243345845043 517.606786549861 "C24H36O9" "O9" "CHO" 24 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 468.236069392883 469.24320920126 0.291826691639089 0.29 469 468.719384533047 0.280615466952895 7 0.375 1.5 -2 36.0181486730077 33 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 113808329.61477 471.1848752 512.472131326782 "C22H30O11" "O11" "CHO" 22 30 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.17759874784 471.18608825446 -2.57999203537532 2.58 471 470.658745958982 0.341254041018431 8 0.5 1.36363636363636 -3 36.1676009078692 33 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 223658659.720138 447.09139876759 415.664281683558 "C21H18O11" "O11" "CHO" 21 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 446.08412231543 447.09218787166 -1.76895798455237 1.77 447 446.592172517597 0.407827482402865 13 0.523809523809524 0.857142857142857 2 34.3142239553462 32 0.9 44 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 58712688.8564936 437.236933767701 555.738575794214 "C20H36O10" "O10" "CHO" 20 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.229657315541 437.23812382356 -2.72804895081931 2.73 437 436.748711101363 0.25128889863737 3 0.5 1.8 -7 33.5562190285692 30 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 239934364.335943 437.238162319587 665.100468516562 "C20H36O10" "O10" "CHO" 20 36 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 436.230885867427 437.23812382356 0.0882469084756837 0.09 437 436.749938281437 0.250061718563359 3 0.5 1.8 -7 33.5562190285692 30 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 78796986.19 341.2679074 705.902855496979 "C20H36O4" "O4" "CHO" 20 36 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.26063094784 341.26863608976 -2.14156353597865 2.14 341 340.886844605851 0.113155394148691 3 0.2 1.8 -1 26.1739507413538 24 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 72312819.1198315 355.175910412071 611.326494 "C18H26O7" "O7" "CHO" 18 26 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.168633959911 355.17512963766 2.20452726789633 2.2 355 354.779317817511 0.220682182489327 6 0.388888888888889 1.44444444444444 -1 27.2436810142692 25 0.9 38 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 45716375.2765709 393.262926721809 653.837283078889 "C23H36O5" "O5" "CHO" 23 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.255650269649 393.26355071206 -1.59077441087969 1.59 393 392.823805824584 0.176194175416356 6 0.217391304347826 1.56521739130435 1 30.1735595584538 28 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 362512968.698093 355.2468814 707.535399 "C20H34O5" "O5" "CHO" 20 34 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.23960494784 355.24790064826 -2.87728488216105 2.88 355 354.850209558601 0.149790441399432 4 0.25 1.7 -1 27.2492787843154 25 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 86859399.8559147 355.262156982465 698.565919844877 "C24H34O2" "O2" "CHO" 24 34 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 354.254880530305 355.26315678136 -2.82225863342334 2.82 355 354.865468084214 0.134531915786283 8 0.0833333333333333 1.41666666666667 6 27.2504523330154 26 1 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 154767265.090762 445.243769673943 413.50348345992 "C22H36O9" "O9" "CHO" 22 36 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.236493221783 445.24320920126 1.2616538523965 1.26 445 444.746606503102 0.253393496897957 5 0.409090909090909 1.63636363636364 -4 34.1719948268538 31 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 185666090.711719 489.233159021977 259.83519995575 "C23H36O11" "O11" "CHO" 23 36 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.225882569817 489.23303844586 0.24696789194788 0.25 489 488.686876906007 0.313123093992999 6 0.478260869565217 1.56521739130435 -5 37.5558278456692 34 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 99714586.9799142 345.2626947225 493.411436871986 "C19H36O5" "O5" "CHO" 19 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.25541827034 345.26355071206 -2.48649553365583 2.49 345 344.877171313139 0.122828686860771 2 0.263157894736842 1.89473684210526 -3 26.4812518661461 24 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 20237778.0565095 325.090866276771 423.007399915154 "C15H16O8" "O8" "CHO" 15 16 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.083589824611 325.09179394096 -2.86242259124015 2.86 325 324.727866911259 0.272133088740532 8 0.533333333333333 1.06666666666667 0 24.9295782683692 23 0.9 32 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 247786456.210708 399.200174337473 621.187494172124 "C20H30O8" "O8" "CHO" 20 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 398.192897885313 399.20134438756 -2.9384001905252 2.94 399 398.754423856519 0.245576143480889 6 0.4 1.5 -2 30.6303129181077 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 30399054.0064401 347.1852896 765.380535554909 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.17801314784 347.18530039306 -0.0311777744917806 0.03 347 346.797619404023 0.202380595976706 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 43806205.673003 389.106970579626 357.842218786833 "C16H20O11" "O11" "CHO" 16 20 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.099694127466 389.10783793546 -2.23487894244579 2.23 389 388.672490260157 0.327509739843379 7 0.6875 1.25 -4 29.8538893448692 27 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 177394412.931401 479.247284515764 532.673064340043 "C22H38O11" "O11" "CHO" 22 38 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 478.240008063604 479.24868850966 -2.93575165667854 2.94 479 478.712152716477 0.287847283522638 4 0.5 1.72727272727273 -7 36.7878009275 33 0.9 46 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 57039232.48 347.206122573127 568.626579332248 "C17H30O7" "O7" "CHO" 17 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.198846120967 347.20642976526 -0.887328587126523 0.89 347 346.818429114866 0.181570885133567 3 0.411764705882353 1.76470588235294 -4 26.6307041010077 24 0.9 36 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 180126372.423406 323.090507435166 270.515507155958 "C19H14O5" "O5" "CHO" 19 14 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.083230983006 323.09140001026 -2.77125602367144 2.77 323 322.729741688207 0.270258311792645 13 0.263157894736842 0.736842105263158 8 24.7757018121615 24 1 40 0.3 0 0 0 0 0 0 0 0 0 "Unambiguous" 28701234.6470017 323.148186729244 553.65884771082 "C17H22O6" "O6" "CHO" 17 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.140910277084 323.14891488776 -2.26037269018938 2.26 323 322.78735657707 0.212643422929659 7 0.352941176470588 1.29411764705882 1 24.7801260335077 23 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 21512821.0065846 385.206195894124 359.696166505138 "C16H32O10" "O10" "CHO" 16 32 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.198919441964 385.20682369596 -1.63405414287835 1.63 385 384.776071214516 0.223928785483679 1 0.625 2 -9 29.5538113264462 26 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 252333161.576034 489.176534443663 405.165210681627 "C25H28O10" "O10" "CHO" 25 28 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.169257991503 489.17552356836 2.07074756655367 2.07 489 488.630315555203 0.369684444796974 12 0.4 1.12 2 37.5514036243231 35 0.9 52 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 200517734.359424 385.221417117398 623.508988120007 "C20H32O7" "O7" "CHO" 20 32 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.214140665238 385.22207982906 -1.72484974345898 1.72 385 384.791275441636 0.208724558363542 5 0.35 1.6 -2 29.5549848751462 27 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 73273556.09 349.2369357 571.240075125326 "C21H32O4" "O4" "CHO" 21 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.22965924784 349.23733596216 -1.14942007194269 1.15 349 348.84697461766 0.153025382340445 6 0.19047619047619 1.52380952380952 2 26.7869276546154 25 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 384059413.267091 363.164041941685 438.162794940905 "C16H26O9" "O9" "CHO" 16 26 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.156765489525 363.16495888226 -2.53188856957992 2.53 363 362.758529728096 0.241470271903893 4 0.5625 1.625 -5 27.8582832638538 25 0.9 34 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 113403084.305227 391.195877648394 569.609680080601 "C18H30O9" "O9" "CHO" 18 30 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 390.188601196234 391.19625900986 -0.977377260197686 0.98 391 390.75906483663 0.240935163369841 4 0.5 1.66666666666667 -5 30.0145371198231 27 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 127662668.98437 325.127837292335 420.903240543658 "C16H20O7" "O7" "CHO" 16 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.120560840175 325.12817944626 -1.05563782837102 1.06 325 324.764796644657 0.235203355342776 7 0.4375 1.25 0 24.9323771533923 23 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 371894339.228317 351.215832566499 639.7126149 "C20H30O5" "O5" "CHO" 20 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.208556114339 351.21660052066 -2.19284808322963 2.19 351 350.823661830239 0.176338169761266 6 0.25 1.5 1 26.9391787745 25 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 57151594.4452635 363.216055919515 537.968656974198 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.208779467355 363.21660052066 -1.50355589339895 1.5 363 362.810485626654 0.189514373346242 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 45175181.244148 459.217860648932 668.313431835502 "C29H30O5" "O5" "CHO" 29 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 458.210584196772 459.21660052066 2.75010729884677 2.75 459 458.70509388327 0.294906116730374 15 0.172413793103448 1.03448275862069 10 35.2468710821923 34 1 60 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 39599211.7401061 317.231582346442 584.49623007505 "C17H32O5" "O5" "CHO" 17 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.224305894282 317.23225058446 -2.11317727799472 2.11 317 316.877358727579 0.122641272421333 2 0.294117647058824 1.88235294117647 -3 24.3249980101769 22 0.9 36 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 53921600.1095905 337.200762223553 709.006795269296 "C19H28O5" "O5" "CHO" 19 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.193485771393 337.20095045686 -0.559895759252138 0.56 337 336.824240840043 0.175759159957465 6 0.263157894736842 1.47368421052632 1 25.8610518465154 24 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 61030832.6324344 389.216173 632.124081379042 "C19H32O8" "O8" "CHO" 19 32 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.20889654784 389.21699445136 -2.1160034385431 2.12 389 388.781570744132 0.218429255867534 4 0.421052631578947 1.68421052631579 -4 29.8622859999385 27 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 59982004.244838 463.231981430094 626.611287819273 "C25H34O8" "O8" "CHO" 25 34 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 462.224704977934 463.23264451516 -1.43455133162741 1.43 463 462.714732461307 0.28526753869312 9 0.32 1.36 1 35.5557975433077 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 36168002.5894327 361.257541412133 630.174452369937 "C19H36O6" "O6" "CHO" 19 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.250264959973 361.25846533436 -2.56466772371481 2.56 361 360.854158014067 0.145841985932748 2 0.315789473684211 1.89473684210526 -4 27.7116299140154 25 0.9 40 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 38414450.717917 325.236429457353 659.856293752094 "C19H32O4" "O4" "CHO" 19 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.229153005193 325.23733596216 -2.79587692409351 2.8 325 324.873267554694 0.126732445306402 4 0.210526315789474 1.68421052631579 0 24.9407738084615 23 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 50777822.205204 397.18496843142 574.844171397523 "C20H28O8" "O8" "CHO" 20 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.17769197926 397.18569432376 -1.8322393075747 1.83 397 396.741468147384 0.258531852616215 7 0.4 1.4 -1 30.4752629132 28 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 53598390.3584446 397.163719653328 126.124458147576 "C23H24O6" "O6" "CHO" 23 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.156443201168 397.16456495156 -2.13374853935455 2.13 397 396.720243095867 0.279756904132796 12 0.260869565217391 1.04347826086957 6 30.4736375768769 29 1 48 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 21005951.1448888 387.12774950533 451.521696957375 "C17H22O10" "O10" "CHO" 17 22 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.12047305317 387.12857337696 -2.13371651470279 2.13 387 386.695479201794 0.30452079820634 7 0.588235294117647 1.29411764705882 -3 29.7016382249846 27 0.9 36 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 25364281.7907845 351.2158313 490.363765186995 "C20H30O5" "O5" "CHO" 20 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.20855484784 351.21660052066 -2.19646450480994 2.2 351 350.823660565154 0.176339434846057 6 0.25 1.5 1 26.9391787745 25 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 349260974.056504 489.268017849423 637.129135429991 "C24H40O10" "O10" "CHO" 24 40 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.260741397263 489.26942395116 -2.87981731428469 2.88 489 488.721696809775 0.278303190225074 5 0.416666666666667 1.66666666666667 -5 37.5586267306923 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 39140023.15 325.127838551333 560.894655251 "C16H20O7" "O7" "CHO" 16 20 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.120562099173 325.12817944626 -1.05175347336959 1.05 325 324.764797902249 0.235202097750573 7 0.4375 1.25 0 24.9323771533923 23 0.9 34 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 51475367.3472248 317.210354399221 717.805477481859 "C20H28O3" "O3" "CHO" 20 28 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 316.203077947061 317.21112121226 -2.42506506880756 2.43 317 316.856154483673 0.143845516326849 7 0.15 1.4 4 24.3233726738538 23 0.9 42 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 52393283.07 491.284134490824 666.933602068571 "C24H42O10" "O10" "CHO" 24 42 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.276858038664 491.28507401496 -1.91631344729786 1.92 491 490.735562237323 0.264437762677062 4 0.416666666666667 1.75 -6 37.7136767356 34 0.9 50 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 142643905.9 393.227346974401 598.613502542544 "C22H32O6" "O6" "CHO" 22 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.220070522241 393.22716520676 0.463432788483798 0.46 393 392.788265805839 0.211734194160556 7 0.272727272727273 1.45454545454545 1 30.1707606734308 28 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 23320690.2314763 373.272987878718 781.255642677449 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.265711426558 373.27372146746 -1.9706051871173 1.97 373 372.856187925787 0.143812074213315 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 107309196.49394 357.264464978148 636.256697246044 "C20H36O5" "O5" "CHO" 20 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 356.257188525988 357.26355071206 2.56630916509629 2.57 357 356.865540284901 0.134459715099069 3 0.25 1.8 -2 27.4043287892231 25 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 79707863.6820568 397.112746747401 464.29681253949 "C18H20O10" "O10" "CHO" 18 20 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.105470295241 397.11292331316 -0.445754406889588 0.45 397 396.669327106742 0.330672893257656 9 0.555555555555556 1.11111111111111 -1 30.4696651431538 28 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 132057132.194267 397.1424812 404.076878103199 "C26H20O4" "O4" "CHO" 26 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 396.13520474784 397.14343557936 -2.40922631605917 2.41 397 396.699028357586 0.300971642414027 17 0.153846153846154 0.769230769230769 13 30.4720122405538 30 1 54 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 38837016.6626511 485.258488261711 337.722594549089 "C21H40O12" "O12" "CHO" 21 40 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 484.251211809551 485.25925319576 -1.57962237442362 1.58 485 484.71664429862 0.283355701379946 2 0.571428571428571 1.9047619047619 -10 37.2501520572 33 0.9 44 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 113081048.207898 431.117327296086 247.49298824642 "C18H22O12" "O12" "CHO" 18 22 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 430.110050843926 431.11840262156 -2.50011705584495 2.5 431 430.635937837004 0.364062162996106 8 0.666666666666667 1.22222222222222 -4 33.0854712438 30 0.9 38 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 164676967.893588 407.190204755182 521.225247528797 "C18H30O10" "O10" "CHO" 18 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 406.182928303022 407.19117363216 -2.38532176140585 2.39 407 406.735532534884 0.264467465115956 4 0.555555555555556 1.66666666666667 -6 31.2449151676923 28 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 63235729.7170566 455.1553356912 412.542057431017 "C21H26O11" "O11" "CHO" 21 26 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.14805923904 455.15478812686 1.20569565107293 1.21 455 454.647105177198 0.352894822801716 9 0.523809523809524 1.23809523809524 -2 34.9344239749769 32 0.9 44 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 68646429.0655883 465.268149677628 729.836184742859 "C22H40O10" "O10" "CHO" 22 40 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 464.260873225468 465.26942395116 -2.7447359996614 2.74 465 464.748627105185 0.251372894814608 3 0.454545454545455 1.81818181818182 -7 35.7124728845385 32 0.9 46 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 80527655.0799489 467.228397204067 471.278114970534 "C24H34O9" "O9" "CHO" 24 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 466.221120751907 467.22755913746 1.79757323231274 1.8 467 466.706685801724 0.293314198275652 8 0.375 1.41666666666667 -1 35.8630986681 33 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 45769326.6890002 493.278923581597 700.382164 "C27H40O8" "O8" "CHO" 27 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 492.271647129437 493.27959470656 -1.36332239925241 1.36 493 492.728123928777 0.271876071223403 8 0.296296296296296 1.48148148148148 0 37.8671014041846 35 0.9 56 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 21531882.7994248 363.21605732406 651.075543296237 "C21H30O5" "O5" "CHO" 21 30 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 362.2087808719 363.21660052066 -1.49967816544492 1.5 363 362.81048702963 0.189512970369606 7 0.238095238095238 1.42857142857143 2 27.8622556975769 26 0.9 44 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 189334426.6146 337.148417267114 385.823145937461 "C14H24O9" "O9" "CHO" 14 24 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.141140814954 337.14930881846 -2.65231248944874 2.65 337 336.771954332449 0.228045667550532 3 0.642857142857143 1.71428571428571 -6 25.8570794127923 23 0.9 30 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 20123496.3352387 347.186159770673 916.413537150913 "C20H26O5" "O5" "CHO" 20 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 346.178883318513 347.18530039306 2.4824668817021 2.48 347 346.798488603056 0.201511396943999 8 0.25 1.3 3 26.6290787646846 25 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 195349108.645953 341.232378812383 709.710553229585 "C19H32O5" "O5" "CHO" 19 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.225102360223 341.23225058446 0.376891423174207 0.38 341 340.851355689773 0.148644310227382 4 0.263157894736842 1.68421052631579 -1 26.1711518563308 24 0.9 40 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 45176710.36 359.097394102907 403.277372223719 "C15H18O10" "O10" "CHO" 15 18 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.090117650747 359.09727324936 0.337494784261608 0.34 359 358.696422744625 0.303577255375387 7 0.666666666666667 1.2 -3 27.5453843690154 25 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 67744372.5019238 487.158936326527 407.39710485226 "C25H26O10" "O10" "CHO" 25 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 486.151659874367 487.15987350456 -1.92774829407455 1.93 487 486.614970306149 0.385029693850981 13 0.4 1.04 3 37.3963536194154 35 0.9 52 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 74121122.1371541 375.273570098515 603.440780305108 "C20H38O6" "O6" "CHO" 20 38 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.266293646355 375.27411539816 -1.45698304728174 1.46 375 374.854536277605 0.145463722395334 2 0.3 1.9 -4 28.789756842 26 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 37759740.2752352 473.305633297866 722.679872406269 "C32H40O3" "O3" "CHO" 32 40 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 472.298356845706 473.30502159506 1.29516183389428 1.3 473 472.777135999409 0.222864000590505 13 0.09375 1.25 10 36.3305957802231 35 1 66 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 535202709.558973 353.231194910443 672.430895554886 "C20H32O5" "O5" "CHO" 20 32 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 352.223918458283 353.23225058446 -2.99716731788856 3 353 352.836773802585 0.163226197414929 5 0.25 1.6 0 27.0942287794077 25 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 168575643.515804 489.225908389191 852.683963753106 "C30H32O6" "O6" "CHO" 30 32 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 488.218631937031 489.22716520676 -2.57429251322993 2.57 489 488.679634369342 0.320365630657648 15 0.2 1.06666666666667 9 37.5553760580461 36 1 62 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 109564114.644101 385.257944489233 667.9186397 "C21H36O6" "O6" "CHO" 21 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.250668037073 385.25846533436 -1.35548268434155 1.36 385 384.827762026682 0.172237973318261 4 0.285714285714286 1.71428571428571 -2 29.5577837601692 27 0.9 44 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 66148841.1742378 405.263125139133 689.337965079975 "C24H36O5" "O5" "CHO" 24 36 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 404.255848686973 405.26355071206 -1.05273165078792 1.05 405 404.81060471315 0.189395286849901 7 0.208333333333333 1.5 2 31.0966364815308 29 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 115920692.314267 491.247600943179 392.634507506035 "C23H38O11" "O11" "CHO" 23 38 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.240324491019 491.24868850966 -2.21843538086164 2.22 491 490.699069483364 0.300930516636356 5 0.478260869565217 1.65217391304348 -6 37.7108778505769 34 0.9 48 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 73363417.5242883 335.2071599542 624.756559793189 "C16H30O7" "O7" "CHO" 16 30 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.19988350204 335.20642976526 2.18488687771317 2.18 335 334.832864644793 0.16713535520654 2 0.4375 1.875 -5 25.7076271779308 23 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 37054163.5 365.122178727037 479.729402624714 "C18H20O8" "O8" "CHO" 18 20 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 364.114902274877 365.12309406856 -2.51388096804849 2.51 365 364.71448004042 0.285519959579631 9 0.444444444444444 1.11111111111111 1 28.0089090474154 26 0.9 38 0.5 0 0 0 0 0 0 0 0 0 "Unambiguous" 32443862.6521278 359.055391146165 221.217247724691 "C21H10O6" "O6" "CHO" 21 10 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.048114694005 359.05501450496 1.05192902719741 1.05 359 358.654466688759 0.345533311240672 17 0.285714285714286 0.476190476190476 11 27.5421336963692 27 1 44 0.2 0 0 0 0 0 0 0 0 0 "Unambiguous" 107652276.59232 427.15923980238 688.693640453773 "C20H26O10" "O10" "CHO" 20 26 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 426.15196335022 427.15987350456 -1.48703334604017 1.49 427 426.682269979153 0.317730020846739 8 0.5 1.3 -2 32.7809690040308 30 0.9 42 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 48628426.4219432 361.23727022846 570.916794956121 "C22H32O4" "O4" "CHO" 22 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.2299937763 361.23733596216 -0.182477031751223 0.18 361 360.833909465379 0.166090534620992 7 0.181818181818182 1.45454545454545 3 27.7100045776923 26 0.9 46 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 170571286.296424 339.070550358991 245.864983328484 "C15H14O9" "O9" "CHO" 15 14 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 338.063273906831 339.07105849946 -1.50309278824662 1.5 339 338.691941153345 0.308058846655456 9 0.6 0.933333333333333 0 26.0049063113308 24 0.9 32 0.4 0 0 0 0 0 0 0 0 0 "Unambiguous" 24648090.6055374 359.315741281198 962.470693829657 "C21H42O4" "O4" "CHO" 21 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 358.308464829038 359.31558628116 0.432588267352061 0.43 359 358.914526114506 0.0854738854943093 1 0.19047619047619 2 -3 27.5621776791538 25 0.9 44 1 0 0 0 0 0 0 0 0 0 "Unambiguous" 27226575.4338705 401.201634946775 365.030308554548 "C16H32O11" "O11" "CHO" 16 32 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 400.194358494615 401.20173831826 -0.258303203830612 0.26 401 400.753649617025 0.246350382975436 1 0.6875 2 -10 30.7841893743154 27 0.9 34 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 55333155.5355144 335.185749376643 666.329880674098 "C19H26O5" "O5" "CHO" 19 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 334.178472924483 335.18530039306 1.34354430155071 1.34 335 334.811477974479 0.188522025521365 7 0.263157894736842 1.36842105263158 2 25.7060018416077 24 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 52212079.6203627 467.264991468883 535.700400405852 "C25H38O8" "O8" "CHO" 25 38 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 466.257715016723 467.26394464276 2.24516633030752 2.25 467 466.743239205057 0.256760794942693 7 0.32 1.52 -1 35.8658975531231 33 0.9 52 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 62909956.9370373 375.09218553491 198.974140452875 "C15H18O11" "O11" "CHO" 15 18 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 374.08490908275 375.09218787166 -0.00624657638209986 0.01 375 374.673354249624 0.326645750376201 7 0.733333333333333 1.2 -4 28.7757624168846 26 0.9 32 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 230003939.579729 361.135022329164 223.462425992205 "C12H24O12" "O12" "CHO" 12 24 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 360.127745877004 361.13405268536 2.69249957858978 2.69 361 360.731775737001 0.268224262999183 1 1 2 -11 27.7020597102462 24 0.9 26 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 31702324.6337249 393.211652681097 675.482156964417 "C18H32O9" "O9" "CHO" 18 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 392.204376228937 393.21190907366 -0.653721831014225 0.65 393 392.772589036924 0.227410963076409 3 0.5 1.77777777777778 -6 30.1695871247308 27 0.9 38 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 448041787.24181 337.201587806962 282.461297081305 "C19H28O5" "O5" "CHO" 19 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.194311354802 337.20095045686 1.89577896021592 1.9 337 336.825065501598 0.174934498402308 6 0.263157894736842 1.47368421052632 1 25.8610518465154 24 0.9 40 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 349579787.690273 337.236493410108 661.721057781277 "C20H32O4" "O4" "CHO" 20 32 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 336.229216957948 337.23733596216 -2.50588589424017 2.51 337 336.859932128835 0.140067871164604 5 0.2 1.6 1 25.8638507315385 24 0.9 42 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 109569632.00546 389.253270057012 600.061954490506 "C20H36O7" "O7" "CHO" 20 36 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.245993604852 389.25337995666 -0.283067049661739 0.28 389 388.818626378239 0.181373621760827 3 0.35 1.8 -4 29.8650848849615 27 0.9 42 0.9 0 0 0 0 0 0 0 0 0 "Unambiguous" 106746438.674237 491.19062426219 403.437874733874 "C25H30O10" "O10" "CHO" 25 30 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 490.18334781003 491.19117363216 -1.12074384510482 1.12 491 490.642156423046 0.357843576954338 11 0.4 1.2 1 37.7064536292308 35 0.9 52 0.6 0 0 0 0 0 0 0 0 0 "Unambiguous" 40254237.4729523 373.273953413712 638.33986456304 "C24H36O3" "O3" "CHO" 24 36 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 372.266676961552 373.27372146746 0.62306477152937 0.62 373 372.857152382656 0.142847617344387 7 0.125 1.5 4 28.6358803857923 27 0.9 50 0.7 0 0 0 0 0 0 0 0 0 "Unambiguous" 49960413.4767509 483.296427046532 716.3730742 "C26H42O8" "O8" "CHO" 26 42 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 482.289150594372 483.29524477036 2.4513845492062 2.45 483 482.756773938522 0.243226061477856 6 0.307692307692308 1.61538461538462 -2 37.0990744860154 34 0.9 54 0.8 0 0 0 0 0 0 0 0 0 "Unambiguous" 459446839.554623 121.028406955477 216.207347867731 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021130503317 121.02840582436 0.00942431539991429 0.01 121 120.893265555053 0.106734444947051 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031729582056 53410998.8063454 224.66676457537 0 0 0 0 0 0 "Unambiguous" 1595587839.93053 121.028559025773 207.696869046148 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021282573613 121.02840582436 1.27645205678646 1.28 121 120.893417455546 0.106582544454085 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031910477811 111453762.090204 207.855893324489 0 0 0 0 0 0 "Unambiguous" 762712414.571087 121.028559025627 224.567988388618 "C7H4O2" "O2" "CHO" 7 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.021282573467 121.02840582436 1.27645084031775 1.28 121 120.8934174554 0.106582544599931 6 0.285714285714286 0.571428571428571 4 9.23239456709231 9 1 16 0.2 122.031910477811 111453762.090204 207.855893324489 0 0 0 0 0 0 "Unambiguous" 31578079.5835462 121.064839051124 670.934855605503 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057562598964 121.06479132966 0.397488196219781 0.4 121 120.929656970296 0.0703430297035226 5 0.125 1 4 9.23519345211538 9 1 18 0.4 122.068097517923 19923361.3294357 134.560305806195 0 0 0 0 0 0 "Unambiguous" 133254582.894892 121.064480614559 462.7353718 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057204162399 121.06479132966 -2.58805877716369 2.59 121 120.929298933965 0.070701066035042 5 0.125 1 4 9.23519345211538 9 1 18 0.4 122.068097517923 19923361.3294357 134.560305806195 0 0 0 0 0 0 "Unambiguous" 430665965.04085 121.064772496781 140.85424693604 "C8H8O" "O" "CHO" 8 8 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.057496044621 121.06479132966 -0.156865498728882 0.16 121 120.929590490269 0.0704095097313342 5 0.125 1 4 9.23519345211538 9 1 18 0.4 122.068097517923 19923361.3294357 134.560305806195 0 0 0 0 0 0 "Unambiguous" 321389414.137654 121.101133005817 422.3570953 "C9H12" "" "CH" 9 12 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 120.093856553657 121.10117683496 -0.36495741125817 0.36 121 120.965910398835 0.0340896011645526 4 0 1.33333333333333 4 9.23799233713846 9 1 20 0.6 122.104664227996 45834644.7589558 451.428059293806 0 0 0 0 0 0 "Unambiguous" 185078214.682774 127.039058673322 126.125181069972 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782221162 127.03897051046 0.69952880503435 0.7 127 126.897205725493 0.102794274506863 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" 115368386.33415 127.038973541025 201.423232406822 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031697088865 127.03897051046 0.0240460541386595 0.02 127 126.897120688256 0.102879311744374 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" 381803778.307465 127.039058673366 154.69058659011 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782221206 127.03897051046 0.699529154127052 0.7 127 126.897205725537 0.102794274462909 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" 80027118.1286337 127.039058916922 195.927359304219 "C6H6O3" "O3" "CHO" 6 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 126.031782464762 127.03897051046 0.701461649461922 0.7 127 126.897205968821 0.10279403117886 4 0.5 1 1 9.69474569679231 9 0.9 14 0.4 128.042378298237 21780670.9564565 153.604116055352 0 0 0 0 0 0 "Unambiguous" 3620381521.35658 131.049175570564 426.862651647407 "C9H6O" "O" "CHO" 9 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.041899118404 131.04914126586 0.263797316360804 0.26 131 130.902844890383 0.0971551096170629 7 0.111111111111111 0.666666666666667 6 10.0032203702846 10 1 20 0.3 132.0524023 312302404.350288 425.674932271274 0 0 0 0 0 0 "Unambiguous" 239867231.468713 131.049376883118 453.378981352382 "C9H6O" "O" "CHO" 9 6 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 130.042100430958 131.04914126586 1.81185367829751 1.81 131 130.90304597815 0.0969540218504505 7 0.111111111111111 0.666666666666667 6 10.0032203702846 10 1 20 0.3 132.0524023 312302404.350288 425.674932271274 0 0 0 0 0 0 "Unambiguous" 504554937.858099 137.059611 338.116971352569 "C8H8O2" "O2" "CHO" 8 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.05233454784 137.05970595196 -0.697907612609302 0.7 137 136.906569013924 0.0934309860762994 5 0.25 1 3 10.4655714999846 10 1 18 0.4 138.062769711912 70422417.8690615 258.184450257708 0 0 0 0 0 0 "Unambiguous" 68436483.3157973 137.059829579825 1006.780378 "C8H8O2" "O2" "CHO" 8 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 136.052553127665 137.05970595196 0.908677288049831 0.91 137 136.906787349681 0.0932126503194866 5 0.25 1 3 10.4655714999846 10 1 18 0.4 138.063314108629 29794269.661075 839.88530752187 0 0 0 0 0 0 "Unambiguous" 126609199.374696 145.085665842362 211.535981088847 "C7H12O3" "O3" "CHO" 7 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.078389390202 145.08592070186 -1.76889469044267 1.77 145 144.923661891747 0.0763381082527133 2 0.428571428571429 1.71428571428571 -1 11.0829726345923 10 0.9 16 0.8 146.089138288007 99898681.9627213 229.351770619046 0 0 0 0 0 0 "Unambiguous" 1579551131.56632 145.085900628212 229.048503394111 "C7H12O3" "O3" "CHO" 7 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 144.078624176052 145.08592070186 -0.139324262231828 0.14 145 144.923896415433 0.0761035845667095 2 0.428571428571429 1.71428571428571 -1 11.0829726345923 10 0.9 16 0.8 146.089138288007 99898681.9627213 229.351770619046 0 0 0 0 0 0 "Unambiguous" 190866717.677523 147.044179044524 314.520110492621 "C9H6O2" "O2" "CHO" 9 6 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.036902592364 147.04405588816 0.84332358336435 0.84 147 146.879988200571 0.120011799428795 7 0.222222222222222 0.666666666666667 5 11.2335984181538 11 1 20 0.3 148.047283684365 19857549.6763571 325.5303312 0 0 0 0 0 0 "Unambiguous" 177285374.620335 147.080316009467 377.235939979885 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073039557307 147.08044139346 -0.858365057567409 0.86 147 146.916084814656 0.0839151853436704 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Ambiguous" 109020558.600184 147.080316883342 544.138229956017 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073040431182 147.08044139346 -0.852382600140621 0.85 147 146.916085687556 0.083914312444449 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" 32515653.5365925 147.080316009467 377.248025738623 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073039557307 147.08044139346 -0.858365057567409 0.86 147 146.916084814656 0.0839151853436704 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" 63288839.3374306 147.080316611482 487.011134083215 "C10H10O" "O" "CHO" 10 10 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 146.073040159322 147.08044139346 -0.854243725370678 0.85 147 146.916085415999 0.0839145840008939 6 0.1 1 5 11.2363973031769 11 1 22 0.5 148.083550145682 36058954.2341292 565.6428664 0 0 0 0 0 0 "Unambiguous" 120218813.836394 149.023348382557 804.4273921 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016071930397 149.02332044666 0.188735565298194 0.19 149 148.85694758044 0.143052419559723 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" 544581357.180439 149.023333109275 794.369181693333 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016056657115 149.02332044666 0.0855489282196844 0.09 149 148.856932324213 0.143067675787421 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" 58943410.2511576 149.023086628907 345.981131053217 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.015810176747 149.02332044666 -1.57968093209657 1.58 149 148.856686119067 0.143313880933249 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" 106666543.777733 149.023335914536 1319.73910824109 "C8H4O3" "O3" "CHO" 8 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.016059462376 149.02332044666 0.104501336323411 0.1 149 148.856935126341 0.143064873658801 7 0.375 0.5 4 11.3858495380385 11 1 18 0.2 150.026570646259 42196676.3563163 794.420816972083 0 0 0 0 0 0 "Unambiguous" 970637311.5 149.096105311228 376.003310627046 "C10H12O" "O" "CHO" 10 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 148.088828859068 149.09609145726 0.0935517426007259 0.09 149 148.929623268075 0.0703767319252506 5 0.1 1.2 4 11.3914473080846 11 1 22 0.5 150.099338738694 109582112.792676 413.386194906235 0 0 0 0 0 0 "Unambiguous" 158931936.86869 151.038974157078 279.991417174081 "C8H6O3" "O3" "CHO" 8 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.031697704918 151.03897051046 0.0243056505244038 0.02 151 150.870322689215 0.129677310785297 6 0.375 0.75 3 11.5408995429462 11 1 18 0.3 152.04228982968 33301385.4760669 242.892452488447 0 0 0 0 0 0 "Unambiguous" 561974489.872506 151.038974157049 242.962644750034 "C8H6O3" "O3" "CHO" 8 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.031697704889 151.03897051046 0.0243054572976166 0.02 151 150.870322689186 0.129677310814259 6 0.375 0.75 3 11.5408995429462 11 1 18 0.3 152.04228982968 33301385.4760669 242.892452488447 0 0 0 0 0 0 "Unambiguous" 47595785.96 151.075099630601 518.9406363 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.067823178441 151.07535601576 -1.70846190468653 1.71 151 150.906407824711 0.0935921752887907 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" 41331243.4012657 151.075347279301 184.975019884412 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068070827141 151.07535601576 -0.0582166409304082 0.06 151 150.906655196884 0.0933448031155137 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" 297260791.49097 151.075348189833 396.7290253003 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068071737673 151.07535601576 -0.0521491808574883 0.05 151 150.9066561064 0.0933438936002347 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" 356233349.575239 151.075348501832 431.297547359197 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068072049672 151.07535601576 -0.0500701308994088 0.05 151 150.90665641805 0.0933435819496253 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" 149232236.3192 151.075347569279 276.497911683643 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068071117119 151.07535601576 -0.0562843312087163 0.06 151 150.906655486539 0.093344513461318 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" 50350545.4073705 151.075349373157 598.332146285768 "C9H10O2" "O2" "CHO" 9 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.068072920997 151.07535601576 -0.0442639322431944 0.04 151 150.906657288402 0.0933427115975576 5 0.222222222222222 1.11111111111111 3 11.5436984279692 11 1 20 0.5 152.078775254603 144820877.464714 413.871641030038 0 0 0 0 0 0 "Unambiguous" 1009214168.08703 151.111735640747 576.711176614036 "C10H14O" "O" "CHO" 10 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 150.104459188587 151.11174152106 -0.0391748054321338 0.04 151 150.943002926761 0.0569970732389891 4 0.1 1.4 3 11.5464973129923 11 1 22 0.6 152.115022338309 86619756.75 578.6069949 0 0 0 0 0 0 "Unambiguous" 115079348.259547 153.054619927045 324.430873173834 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.047343474885 153.05462057426 -0.00425666752451206 0 153 152.883717771108 0.116282228892004 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 154.057848301939 76839693.460119 241.238881668081 0 0 0 0 0 0 "Unambiguous" 263401094.044576 153.0548737116 273.287861867205 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.04759725944 153.05462057426 1.66485590425078 1.66 153 152.883971272285 0.116028727715076 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 154.057848301939 76839693.460119 241.238881668081 0 0 0 0 0 0 "Unambiguous" 90123154.5045581 153.054620565435 431.164872616436 "C8H8O3" "O3" "CHO" 8 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.047344113275 153.05462057426 -5.80411165550166e-05 0 153 152.883718408785 0.116281591214829 5 0.375 1 2 11.6959495478538 11 0.9 18 0.4 154.057848301939 76839693.460119 241.238881668081 0 0 0 0 0 0 "Unambiguous" 499816501.730944 153.090962015696 406.508367044693 "C9H12O2" "O2" "CHO" 9 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.083685563536 153.09100607956 -0.289734325195616 0.29 153 152.920019279858 0.0799807201418616 4 0.222222222222222 1.33333333333333 2 11.6987484328769 11 0.9 20 0.6 154.094290985006 29387681.2203539 454.671135980701 0 0 0 0 0 0 "Unambiguous" 142171940.242488 153.127316094464 366.444603431869 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120039642304 153.12739158486 -0.496255432075787 0.5 153 152.956332765337 0.0436672346629905 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" 233769978.663164 153.127570993099 525.205549332726 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120294540939 153.12739158486 1.17938398389062 1.18 153 152.95658737935 0.0434126206500594 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" 232926651.290934 153.127571565923 616.939533463001 "C10H16O" "O" "CHO" 10 16 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 152.120295113763 153.12739158486 1.18314957829002 1.18 153 152.956587951534 0.043412048465683 3 0.1 1.6 2 11.7015473179 11 0.9 22 0.7 154.130490423154 83504661.4511727 529.30027344462 0 0 0 0 0 0 "Unambiguous" 175038518.098056 163.038746167739 331.749877104672 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031469715579 163.03897051046 -1.38456264941238 1.38 163 162.856695647248 0.143304352752409 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042329495914 22884514.0142232 794.594714114366 0 0 0 0 0 0 "Unambiguous" 51123552.5496636 163.03874778808 622.362910076871 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.03147133592 163.03897051046 -1.37456247327428 1.37 163 162.856697265779 0.143302734220669 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042329495914 22884514.0142232 794.594714114366 0 0 0 0 0 0 "Unambiguous" 152837103.236413 163.039025195836 264.910261010672 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031748743676 163.03897051046 0.337497906576698 0.34 163 162.856974363779 0.143025636220671 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" 313721942.353506 163.039028106758 794.185362622496 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031751654598 163.03897051046 0.355463033747108 0.36 163 162.856977271451 0.143022728549028 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" 144128908.085932 163.039025865484 366.982405291024 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031749413324 163.03897051046 0.341630724949995 0.34 163 162.85697503268 0.1430249673204 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" 36789797.884446 163.039029044666 988.8897768 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031752592506 163.03897051046 0.361251452683392 0.36 163 162.856978208312 0.143021791688312 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" 38730941.8701385 163.039028106743 815.846984868058 "C9H6O3" "O3" "CHO" 9 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.031751654583 163.03897051046 0.355462941131574 0.36 163 162.856977271436 0.143022728564006 7 0.333333333333333 0.666666666666667 4 12.4639764660231 12 1 20 0.3 164.042350246799 22855959.8025283 802.799463173119 0 0 0 0 0 0 "Unambiguous" 37020036.9627133 163.075349063808 545.340178228091 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068072611648 163.07535601576 -0.0428952593221004 0.04 163 162.893257672196 0.106742327804142 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" 43905349.6829508 163.075347751637 294.477696096187 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068071299477 163.07535601576 -0.0509916786479983 0.05 163 162.89325636149 0.106743638509954 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" 224964193.523705 163.075627543535 394.571469318479 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068351091375 163.07535601576 1.6753904952449 1.68 163 162.89353584097 0.106464159030082 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" 142055110.37146 163.075348762482 485.295056418014 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068072310322 163.07535601576 -0.0447545151623964 0.04 163 162.893257371206 0.106742628793683 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" 115436266.054428 163.075348431731 451.066425278218 "C10H10O2" "O2" "CHO" 10 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.068071979571 163.07535601576 -0.046795330678992 0.05 163 162.893257040825 0.106742959175364 6 0.2 1 4 12.4667753510462 12 1 22 0.5 164.078703575507 50251861.9784948 451.471880726613 0 0 0 0 0 0 "Unambiguous" 44598347.24 163.111683432606 563.826538546331 "C11H14O" "O" "CHO" 11 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.104406980446 163.11174152106 -0.358339758266703 0.36 163 162.929551469713 0.0704485302869386 5 0.0909090909090909 1.27272727272727 4 12.4695742360692 12 1 24 0.6 164.115092017902 22767070.6439868 475.561181628646 0 0 0 0 0 0 "Unambiguous" 309673002.132054 163.111683131241 482.015704384488 "C11H14O" "O" "CHO" 11 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 162.104406679081 163.11174152106 -0.360198838508834 0.36 163 162.929551168685 0.0704488313154457 5 0.0909090909090909 1.27272727272727 4 12.4695742360692 12 1 24 0.6 164.115092017902 22767070.6439868 475.561181628646 0 0 0 0 0 0 "Unambiguous" 356847809.252394 165.054633050795 250.993879837395 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047356598635 165.05462057426 0.0760544714881349 0.08 165 164.870331573001 0.129668426999132 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 166.05809385444 56141878.6955072 256.487700929703 0 0 0 0 0 0 "Unambiguous" 32731883.7092753 165.054632733924 205.228035063811 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047356281764 165.05462057426 0.0741228891798112 0.07 165 164.870331256484 0.129668743516305 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 166.05809385444 56141878.6955072 256.487700929703 0 0 0 0 0 0 "Unambiguous" 181867600.61938 165.054917933159 289.87621123562 "C9H8O3" "O3" "CHO" 9 8 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.047641480999 165.05462057426 1.81263745296308 1.81 165 164.870616137263 0.129383862737313 6 0.333333333333333 0.888888888888889 3 12.6190264709308 12 1 20 0.4 166.05809385444 56141878.6955072 256.487700929703 0 0 0 0 0 0 "Unambiguous" 772321498.032544 165.091062684938 438.459128202056 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083786232778 165.09100607956 0.344978497302112 0.34 165 164.906720529489 0.0932794705110211 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" 470015361.422812 165.091063019601 500.986596531268 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083786567441 165.09100607956 0.347018082546173 0.35 165 164.906720863778 0.0932791362217245 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" 33419147.1558263 165.091063637292 637.593690927531 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083787185132 165.09100607956 0.350782566513889 0.35 165 164.90672148078 0.0932785192204619 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" 24058915.6173684 165.091063637205 635.230465608746 "C10H12O2" "O2" "CHO" 10 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 164.083787185045 165.09100607956 0.35078203630415 0.35 165 164.906721480693 0.0932785193073471 5 0.2 1.2 3 12.6218253559538 12 1 22 0.5 166.094148326901 39728369.5270568 536.346572160807 0 0 0 0 0 0 "Unambiguous" 556952873.296589 167.070173905161 380.90853177222 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062897453001 167.07027063806 -0.582507594975564 0.58 167 166.883621856443 0.116378143557114 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 168.073832371366 149719441.222397 388.858513420568 0 0 0 0 0 0 "Unambiguous" 70181648.97 167.070464677693 548.583600747673 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.063188225533 167.07027063806 1.16846867183842 1.17 167 166.883912304296 0.116087695704323 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 168.073832371366 149719441.222397 388.858513420568 0 0 0 0 0 0 "Unambiguous" 161248407.9079 167.070174588906 503.477790838372 "C9H10O3" "O3" "CHO" 9 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.062898136746 167.07027063806 -0.578390206803111 0.58 167 166.883622539424 0.116377460575563 5 0.333333333333333 1.11111111111111 2 12.7740764758385 12 0.9 20 0.5 168.073832371366 149719441.222397 388.858513420568 0 0 0 0 0 0 "Unambiguous" 893684258.480123 167.106692449551 459.142965920341 "C10H14O2" "O2" "CHO" 10 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.099415997391 167.10665614336 0.218581087562847 0.22 167 166.9200996239 0.0799003761000279 4 0.2 1.4 2 12.7768753608615 12 0.9 22 0.6 168.110096210011 262535972.590193 416.39434207331 0 0 0 0 0 0 "Unambiguous" 2103863074 167.106692449667 407.683168275603 "C10H14O2" "O2" "CHO" 10 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 166.099415997507 167.10665614336 0.218581786044488 0.22 167 166.920099624016 0.0799003759841241 4 0.2 1.4 2 12.7768753608615 12 0.9 22 0.6 168.110096210011 262535972.590193 416.39434207331 0 0 0 0 0 0 "Unambiguous" 268407308.300179 169.085678074997 338.142916470921 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078401622837 169.08592070186 -1.44353385485886 1.44 169 168.896875496317 0.103124503682835 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" 165591171.594706 169.085973819499 417.337145049626 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078697367339 169.08592070186 0.316028383313274 0.32 169 168.897170910588 0.102829089411756 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" 118639831.682852 169.085972775605 278.33994097873 "C9H12O3" "O3" "CHO" 9 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.078696323445 169.08592070186 0.309817639802737 0.31 169 168.89716986786 0.102830132140156 4 0.333333333333333 1.33333333333333 1 12.9291264807462 12 0.9 20 0.6 170.089422178279 41575991.98 324.423152014439 0 0 0 0 0 0 "Unambiguous" 892609768.6485 169.122270213149 548.120365515732 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114993760989 169.12230620716 -0.214103514475083 0.21 169 168.933426775361 0.0665732246391997 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 170.125448166927 198853028.054446 569.572653683446 0 0 0 0 0 0 "Unambiguous" 759508013.3678 169.122270213265 555.431963702421 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114993761105 169.12230620716 -0.214102824367436 0.21 169 168.933426775477 0.0665732245232959 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 170.125448166927 198853028.054446 569.572653683446 0 0 0 0 0 0 "Unambiguous" 53425441.2759401 169.122267864849 163.11714708744 "C10H16O2" "O2" "CHO" 10 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 168.114991412689 169.12230620716 -0.228071932661484 0.23 169 168.933424429683 0.0665755703170419 3 0.2 1.6 1 12.9319253657692 12 0.9 22 0.7 170.125448166927 198853028.054446 569.572653683446 0 0 0 0 0 0 "Unambiguous" 215792993.838 171.065045608766 201.976510001616 "C8H10O4" "O4" "CHO" 8 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.057769156606 171.06518526036 -0.821200905374157 0.82 171 170.874032850615 0.125967149384849 4 0.5 1.25 0 13.0813776006308 12 0.9 18 0.6 172.068772679742 23699876.1133968 234.13908723455 0 0 0 0 0 0 "Unambiguous" 421692281.77641 171.101530018729 333.603268695717 "C9H14O3" "O3" "CHO" 9 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.094253566569 171.10157076566 -0.239555012305281 0.24 171 170.91047652176 0.0895234782399825 3 0.333333333333333 1.55555555555556 0 13.0841764856538 12 0.9 20 0.7 172.104822618375 35166746.8929395 496.049765304794 0 0 0 0 0 0 "Unambiguous" 487600711.785678 171.101531079244 494.959346569657 "C9H14O3" "O3" "CHO" 9 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 170.094254627084 171.10157076566 -0.233320144029441 0.23 171 170.910477581091 0.089522418909155 3 0.333333333333333 1.55555555555556 0 13.0841764856538 12 0.9 20 0.7 172.104822618375 35166746.8929395 496.049765304794 0 0 0 0 0 0 "Unambiguous" 372616774.198346 175.111612481644 470.779090996811 "C12H14O" "O" "CHO" 12 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.104336029484 175.11174152106 -0.741161414771075 0.74 175 174.916081290772 0.083918709227504 6 0.0833333333333333 1.16666666666667 5 13.3926511591462 13 1 26 0.5 176.114988480169 32339318.8773372 455.462824110975 0 0 0 0 0 0 "Unambiguous" 35837424.2996448 175.111613136819 632.254189810924 "C12H14O" "O" "CHO" 12 14 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 174.104336684659 175.11174152106 -0.737398294916963 0.74 175 174.916081945216 0.0839180547840783 6 0.0833333333333333 1.16666666666667 5 13.3926511591462 13 1 26 0.5 176.114988480169 32339318.8773372 455.462824110975 0 0 0 0 0 0 "Unambiguous" 410651244.349666 179.10662494346 405.815116232643 "C11H14O2" "O2" "CHO" 11 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.0993484913 179.10665614336 -0.175182561148304 0.18 179 178.906632885984 0.0933671140161323 5 0.181818181818182 1.27272727272727 3 13.6999522839385 13 0.9 24 0.6 180.109548958183 32884782.0641421 573.175205543768 0 0 0 0 0 0 "Unambiguous" 318273486.431317 179.106626007619 569.517320862375 "C11H14O2" "O2" "CHO" 11 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 178.099349555459 179.10665614336 -0.169207473584463 0.17 179 178.906633948955 0.0933660510453649 5 0.181818181818182 1.27272727272727 3 13.6999522839385 13 0.9 24 0.6 180.109548958183 32884782.0641421 573.175205543768 0 0 0 0 0 0 "Unambiguous" 956687155.292605 181.085598200141 481.692745706617 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078321747981 181.08592070186 -1.79089696017472 1.79 181 180.883396403447 0.116603596552864 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 182.089054964012 112331118.470062 450.860860259147 0 0 0 0 0 0 "Unambiguous" 1123669555.33242 181.085597833114 451.227545221414 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078321380954 181.08592070186 -1.79293511579111 1.79 181 180.88339603683 0.116603963170036 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 182.089054964012 112331118.470062 450.860860259147 0 0 0 0 0 0 "Unambiguous" 63555557.8101396 181.085599235406 655.655259845481 "C10H12O3" "O3" "CHO" 10 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.078322783246 181.08592070186 -1.78514797918196 1.79 181 180.883397437556 0.116602562443859 5 0.3 1.2 2 13.8522034038231 13 0.9 22 0.5 182.089054964012 112331118.470062 450.860860259147 0 0 0 0 0 0 "Unambiguous" 201438070.636461 181.122227868664 540.072593137907 "C11H16O2" "O2" "CHO" 11 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.114951416504 181.12230620716 -0.434936108189983 0.43 181 180.919985170955 0.080014829044984 4 0.181818181818182 1.45454545454545 2 13.8550022888462 13 0.9 24 0.7 182.125659378633 57097215.9906413 448.41161860987 0 0 0 0 0 0 "Unambiguous" 502860778.017699 181.121900070031 454.966020901696 "C11H16O2" "O2" "CHO" 11 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 180.114623617871 181.12230620716 -2.25488147962157 2.25 181 180.919657738345 0.0803422616550904 4 0.181818181818182 1.45454545454545 2 13.8550022888462 13 0.9 24 0.7 182.125659378633 57097215.9906413 448.41161860987 0 0 0 0 0 0 "Unambiguous" 77051312.7181166 183.064972869845 178.589508971492 "C9H10O4" "O4" "CHO" 9 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.057696417685 183.06518526036 -1.16661102047345 1.17 183 182.860560885712 0.139439114287967 5 0.444444444444444 1.11111111111111 1 14.0044545237077 13 0.9 20 0.5 184.068193934005 31417296.4257934 209.893112915806 0 0 0 0 0 0 "Unambiguous" 246577338.971875 183.064973221144 263.345300727406 "C9H10O4" "O4" "CHO" 9 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.057696768984 183.06518526036 -1.16468141576404 1.16 183 182.860561236619 0.139438763381236 5 0.444444444444444 1.11111111111111 1 14.0044545237077 13 0.9 20 0.5 184.068193934005 31417296.4257934 209.893112915806 0 0 0 0 0 0 "Unambiguous" 196058220.97949 183.137787042488 564.838340631361 "C11H18O2" "O2" "CHO" 11 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 182.130510590328 183.13795627096 -0.929160476490813 0.93 183 182.933293753399 0.0667062466006314 3 0.181818181818182 1.63636363636364 1 14.0100522937538 13 0.9 24 0.8 184.14093655924 27606514.5249668 572.008694532704 0 0 0 0 0 0 "Unambiguous" 2930168043.75641 185.117196150203 398.156810228209 "C10H16O3" "O3" "CHO" 10 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 184.109919698043 185.11722082946 -0.134046318828543 0.13 185 184.910492635221 0.0895073647785125 3 0.3 1.6 0 14.1623034136385 13 0.9 22 0.7 186.120659441291 119946992.257615 319.28104094832 0 0 0 0 0 0 "Unambiguous" 367368074.668801 189.091144991185 486.510875900003 "C12H12O2" "O2" "CHO" 12 12 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 188.083868539025 189.09100607956 0.738562142866503 0.74 189 188.880004129426 0.119995870573973 7 0.166666666666667 1 5 14.4679792021077 14 1 26 0.5 190.094427496074 160533306.945912 558.675025800168 0 0 0 0 0 0 "Unambiguous" 264731601.531424 191.070268815373 400.387645969882 "C11H10O3" "O3" "CHO" 11 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.062992363213 191.07027063806 -0.00958991010525686 0.01 191 190.856918046271 0.143081953728739 7 0.272727272727273 0.909090909090909 4 14.6202303219923 14 1 24 0.4 192.073289242579 135709823.938213 406.708302827257 0 0 0 0 0 0 "Unambiguous" 272366441.162526 191.106425115313 591.5877325 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099148663153 191.10665614336 -1.21530290185897 1.22 191 190.893033973764 0.106966026236279 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" 567684568.348991 191.106424400424 500.338688598711 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147948264 191.10665614336 -1.21906351762232 1.22 191 190.893033259673 0.10696674032701 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" 556566225.984985 191.106424400511 477.886575986412 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147948351 191.10665614336 -1.21906305997188 1.22 191 190.89303325976 0.106966740240097 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" 241772634.940341 191.106423618302 401.758578920957 "C12H14O2" "O2" "CHO" 12 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 190.099147166142 191.10665614336 -1.22317780735096 1.22 191 190.893032478424 0.106967521575683 6 0.166666666666667 1.16666666666667 4 14.6230292070154 14 1 26 0.5 192.110086432852 206459537.985948 509.908445146045 0 0 0 0 0 0 "Unambiguous" 196304800.376291 193.049309403287 323.6917677 "C10H8O4" "O4" "CHO" 10 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.042032951127 193.04953519656 -1.17574923337163 1.18 193 192.833748819785 0.166251180215141 7 0.4 0.8 3 14.7724814418769 14 0.9 22 0.4 194.052738134241 74741187.15 322.540429821806 0 0 0 0 0 0 "Unambiguous" 527164122.716719 193.049669336381 321.597266388196 "C10H8O4" "O4" "CHO" 10 8 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.042392884221 193.04953519656 0.698490676757182 0.7 193 192.834108350974 0.165891649025639 7 0.4 0.8 3 14.7724814418769 14 0.9 22 0.4 194.052738134241 74741187.15 322.540429821806 0 0 0 0 0 0 "Unambiguous" 374864123.30092 193.085668574628 413.216624101784 "C11H12O3" "O3" "CHO" 11 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.078392122468 193.08592070186 -1.3126267313601 1.31 193 192.87006739215 0.129932607849668 6 0.272727272727273 1.09090909090909 3 14.7752803269 14 0.9 24 0.5 194.089019073039 84003326.8715791 538.785482056795 0 0 0 0 0 0 "Unambiguous" 78682385.3160888 193.08566932306 533.532762325534 "C11H12O3" "O3" "CHO" 11 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.0783928709 193.08592070186 -1.30873023383092 1.31 193 192.870068139747 0.129931860253379 6 0.272727272727273 1.09090909090909 3 14.7752803269 14 0.9 24 0.5 194.089019073039 84003326.8715791 538.785482056795 0 0 0 0 0 0 "Unambiguous" 1099262075.14548 193.12203760483 494.038751805699 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.11476115267 193.12230620716 -1.39813478344931 1.4 193 192.906395812368 0.0936041876316835 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" 572577566.622463 193.122037213345 446.320505771601 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.114760761185 193.12230620716 -1.40017255268909 1.4 193 192.90639542132 0.0936045786795603 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" 376297477.957395 193.122038327259 616.706941667287 "C12H16O2" "O2" "CHO" 12 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 192.114761875099 193.12230620716 -1.39437437492129 1.39 193 192.906396533991 0.0936034660093696 5 0.166666666666667 1.33333333333333 3 14.7780792119231 14 0.9 26 0.6 194.125307872791 60870164.1380882 442.745571430462 0 0 0 0 0 0 "Unambiguous" 1038872205.00232 195.065107019056 236.430552298817 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.057830566896 195.06518526036 -0.403185502905721 0.4 195 194.847295577928 0.15270442207219 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" 1030031030.6329 195.06510701891 273.833029241348 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.05783056675 195.06518526036 -0.403186255271033 0.4 195 194.847295577782 0.152704422218022 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" 554679263.095918 195.065107 270.507513304539 "C10H10O4" "O4" "CHO" 10 10 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.05783054784 195.06518526036 -0.403283700419402 0.4 195 194.847295558893 0.152704441106891 6 0.4 1 2 14.9275314467846 14 0.9 22 0.5 196.068471335955 106373943.128201 273.479222578062 0 0 0 0 0 0 "Unambiguous" 565618703.1 195.137881167072 606.215670575629 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130604714912 195.13795627096 -0.386872992489332 0.39 195 194.91998846568 0.0800115343199934 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" 710101307.546852 195.137880437045 517.349435527928 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130603984885 195.13795627096 -0.390633488149104 0.39 195 194.919987736468 0.0800122635318417 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" 631880386.294728 195.137880797773 552.485246041952 "C12H18O2" "O2" "CHO" 12 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 194.130604345613 195.13795627096 -0.388775315723594 0.39 195 194.919988096793 0.0800119032066391 4 0.166666666666667 1.5 2 14.9331292168308 14 0.9 26 0.7 196.141070519234 69154089.4500762 603.952934663437 0 0 0 0 0 0 "Unambiguous" 298575514.226402 197.095936886287 719.614151854297 "C14H12O" "O" "CHO" 14 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.088660434127 197.09609145726 -0.788270839594224 0.79 197 196.875857802386 0.124142197613537 9 0.0714285714285714 0.857142857142857 8 15.0837550003923 15 1 30 0.4 198.099316239164 47346829.1434296 720.599812935957 0 0 0 0 0 0 "Unambiguous" 319343220.020026 197.117102086062 569.56994290003 "C11H16O3" "O3" "CHO" 11 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.109825633902 197.11722082946 -0.605494383603471 0.61 197 196.89699936891 0.103000631089685 4 0.272727272727273 1.45454545454545 1 15.0853803367154 14 0.9 24 0.7 198.120642908004 35897295.2062584 503.129833851604 0 0 0 0 0 0 "Unambiguous" 526155100.687975 197.117101322122 413.814222657438 "C11H16O3" "O3" "CHO" 11 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 196.109824869962 197.11722082946 -0.609389856239779 0.61 197 196.896998605823 0.103001394176658 4 0.272727272727273 1.45454545454545 1 15.0853803367154 14 0.9 24 0.7 198.120642908004 35897295.2062584 503.129833851604 0 0 0 0 0 0 "Unambiguous" 219826149.257284 199.096425160656 273.537102928437 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089148708496 199.09648538796 -0.304041409623532 0.3 199 198.874112313677 0.125887686323239 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" 145875308.717268 199.096426389748 452.636212558704 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149937588 199.09648538796 -0.29783666611936 0.3 199 198.874113541396 0.125886458603645 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" 517978122.6243 199.096425978722 385.44103013083 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149526562 199.09648538796 -0.299911621274023 0.3 199 198.874113130829 0.125886869170671 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" 77849644.3256568 199.096426389777 411.903345925123 "C10H14O4" "O4" "CHO" 10 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.089149937617 199.09648538796 -0.297836519626865 0.3 199 198.874113541425 0.125886458574655 4 0.4 1.4 0 15.2376314566 14 0.9 22 0.6 200.099945817696 155233319.672852 126.125280141477 0 0 0 0 0 0 "Unambiguous" 353191359.577737 199.132998567627 477.570723549422 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.125722115467 199.13287089326 0.644410860156509 0.64 199 198.910644882455 0.0893551175451819 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 200.136035000942 63285139.0690291 405.451987824893 0 0 0 0 0 0 "Unambiguous" 159734280.484136 199.13262185615 560.750476102437 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.12534540399 199.13287089326 -1.25696744900275 1.26 199 198.910268591617 0.0897314083827894 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 200.136035000942 63285139.0690291 405.451987824893 0 0 0 0 0 0 "Unambiguous" 38396310.6911666 199.132999312453 594.338762956433 "C11H18O3" "O3" "CHO" 11 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 198.125722860293 199.13287089326 0.648170218132384 0.65 199 198.910645626449 0.0893543735508615 3 0.272727272727273 1.63636363636364 0 15.2404303416231 14 0.9 24 0.8 200.136035000942 63285139.0690291 405.451987824893 0 0 0 0 0 0 "Unambiguous" 257622023.304757 201.1118374 362.701357330802 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10456094784 201.11213545176 -1.48948009266743 1.49 201 200.887274125709 0.112725874290533 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" 466995128.025934 201.11222133208 538.228874712773 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10494487992 201.11213545176 0.429176400672546 0.43 201 200.887657629087 0.112342370912529 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" 940241804.8 201.11183742187 377.105826890684 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.10456096971 201.11213545176 -1.48937079967438 1.49 201 200.887274147555 0.112725852444953 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" 48980293.7171985 201.112221332138 551.5227839 "C10H16O4" "O4" "CHO" 10 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 200.104944879978 201.11213545176 0.429176690563853 0.43 201 200.887657629145 0.112342370854577 3 0.4 1.6 -1 15.3926814615077 14 0.9 22 0.7 202.115229039964 138773592.10758 417.456139305044 0 0 0 0 0 0 "Unambiguous" 113080302.084613 203.1067260631 468.430444015414 "C13H14O2" "O2" "CHO" 13 14 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.09944961094 203.10665614336 0.34596699866528 0.35 203 202.879935278307 0.12006472169324 7 0.153846153846154 1.07692307692308 5 15.5461061300923 15 1 28 0.5 204.109470048704 60712701.9095301 505.8329671 0 0 0 0 0 0 "Unambiguous" 1501123781.16559 203.127702568166 410.433972769598 "C10H18O4" "O4" "CHO" 10 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.120426116006 203.12778551556 -0.410386003955928 0.41 203 202.90088836082 0.0991116391802223 2 0.4 1.8 -2 15.5477314664154 14 0.9 22 0.8 204.130993041859 132060068.706236 406.85833822354 0 0 0 0 0 0 "Unambiguous" 283381120.368104 203.142875188634 576.054018595304 "C14H18O" "O" "CHO" 14 18 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.135598736474 203.14304164866 -0.823506730237566 0.82 203 202.916044039404 0.0839559605957731 6 0.0714285714285714 1.28571428571429 5 15.5489050151154 15 1 30 0.6 204.146258334786 34565778.96 556.914923039991 0 0 0 0 0 0 "Unambiguous" 133670425.166155 203.179013842862 692.731038156708 "C15H22" "" "CH" 15 22 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 202.171737390702 203.17942715396 -2.04435646321903 2.04 203 202.952142340888 0.0478576591119406 5 0 1.46666666666667 5 15.5517039001385 15 1 32 0.7 204.18266549657 26503706.9011689 772.860711231118 0 0 0 0 0 0 "Unambiguous" 428075350.644423 207.101396575707 543.862295186498 "C12H14O3" "O3" "CHO" 12 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.094120123547 207.10157076566 -0.845196131173972 0.85 207 206.870145306133 0.129854693867344 6 0.25 1.16666666666667 3 15.8534072548846 15 0.9 26 0.5 208.104874940592 34550128.6298984 394.859832508461 0 0 0 0 0 0 "Unambiguous" 424212845.614886 207.101395772749 447.376430508267 "C12H14O3" "O3" "CHO" 12 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.094119320589 207.10157076566 -0.849092208890714 0.85 207 206.870144504071 0.12985549592878 6 0.25 1.16666666666667 3 15.8534072548846 15 0.9 26 0.5 208.104874940592 34550128.6298984 394.859832508461 0 0 0 0 0 0 "Unambiguous" 157577490.658474 207.137796217721 591.992123025155 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519765561 207.13795627096 -0.776465509241761 0.78 207 206.906504303981 0.0934956960188345 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" 130357528.58112 207.137794594515 396.058868917141 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130518142355 207.13795627096 -0.784340166902253 0.78 207 206.906502682588 0.093497317412357 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" 108024022.440763 207.137796217575 625.003230953023 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519765415 207.13795627096 -0.776466217542672 0.78 207 206.906504303835 0.0934956961646662 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" 190072694.350724 207.13779459501 351.988700413394 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.13051814285 207.13795627096 -0.784337765407773 0.78 207 206.906502683082 0.0934973169178761 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" 194845389.927952 207.137795825512 560.333453166084 "C13H18O2" "O2" "CHO" 13 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.130519373352 207.13795627096 -0.778368232305629 0.78 207 206.90650391221 0.0934960877898732 5 0.153846153846154 1.38461538461538 3 15.8562061399077 15 0.9 28 0.6 208.140734794865 83949489.12 587.796837169715 0 0 0 0 0 0 "Unambiguous" 23660012.249918 207.174206289604 822.802023798611 "C14H22O" "O" "CHO" 14 22 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 206.166929837444 207.17434177626 -0.657169683388142 0.66 207 206.942873720053 0.0571262799473402 4 0.0714285714285714 1.57142857142857 3 15.8590050249308 15 0.9 30 0.7 208.177811876354 23805516.3337668 664.791621147696 0 0 0 0 0 0 "Unambiguous" 442782859.150468 209.059679718072 622.211489634677 "C14H8O2" "O2" "CHO" 14 8 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.052403265912 209.05970595196 -0.126092693936248 0.13 209 208.826241812046 0.173758187953609 11 0.142857142857143 0.571428571428571 9 16.0040330384462 16 1 30 0.3 210.062734721034 51251401.68 622.435670766431 0 0 0 0 0 0 "Unambiguous" 71608909.758512 209.080773 490.456210881743 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.07349654784 209.08083532416 -0.299529546272921 0.3 209 208.847311541027 0.152688458972676 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" 372738580.21398 209.080772175221 383.398655216091 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495723061 209.08083532416 -0.303493430465505 0.3 209 208.847310717169 0.152689282830693 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" 250942155.186578 209.080771735071 336.558580240817 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495282911 209.08083532416 -0.30560878937909 0.31 209 208.847310277511 0.152689722489214 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" 153515160.56074 209.080771734896 297.98269196744 "C11H12O4" "O4" "CHO" 11 12 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.073495282736 209.08083532416 -0.305609630528703 0.31 209 208.847310277336 0.152689722664036 6 0.363636363636364 1.09090909090909 2 16.0056583747692 15 0.9 24 0.5 210.083979167979 90008117.2842227 385.861538841042 0 0 0 0 0 0 "Unambiguous" 577763223.412515 209.116883794103 479.792893436971 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109607341943 209.11722082946 -1.61950887953223 1.62 209 208.883382013495 0.116617986504963 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120351012317 285260877.643606 471.581814248998 0 0 0 0 0 0 "Unambiguous" 294712562.313469 209.116884180701 573.7162805 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109607728541 209.11722082946 -1.61765121119243 1.62 209 208.883382399661 0.116617600338628 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120351012317 285260877.643606 471.581814248998 0 0 0 0 0 0 "Unambiguous" 453904054.617405 209.116885382019 751.020762434126 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.109608929859 209.11722082946 -1.61187867640441 1.61 209 208.883383599638 0.116616400362034 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120351012317 285260877.643606 471.581814248998 0 0 0 0 0 0 "Unambiguous" 126955234.156451 209.117290780975 684.65641730963 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110014328815 209.11722082946 0.336127577653482 0.34 209 208.883788545922 0.116211454078126 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" 568698092.464528 209.117289585659 504.4511806735 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110013133499 209.11722082946 0.330383905915415 0.33 209 208.883787351941 0.116212648059445 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" 497755825.867009 209.117288729704 388.088375702388 "C12H16O3" "O3" "CHO" 12 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 208.110012277544 209.11722082946 0.326270914417152 0.33 209 208.883786496941 0.116213503058674 5 0.25 1.33333333333333 2 16.0084572597923 15 0.9 26 0.6 210.120352607852 45462004.6601107 751.348305 0 0 0 0 0 0 "Unambiguous" 130280891.256166 211.096482130755 451.542608754119 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089205678595 211.09648538796 -0.0155039141506633 0.02 211 210.860769912959 0.139230087040573 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 212.100156161221 116039661.895991 540.7818394 0 0 0 0 0 0 "Unambiguous" 380888004.127171 211.096482949109 533.5328287 "C11H14O4" "O4" "CHO" 11 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.089206496949 211.09648538796 -0.0116086449140014 0.01 211 210.8607707304 0.139229269600349 5 0.363636363636364 1.27272727272727 1 16.1607083796769 15 0.9 24 0.6 212.100156161221 116039661.895991 540.7818394 0 0 0 0 0 0 "Unambiguous" 28948803.1362386 211.132706736966 717.947460753527 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125430284806 211.13287089326 -0.781230019529885 0.78 211 210.896954070451 0.1030459295485 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" 259797744.482993 211.132704705894 447.97009873079 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125428253734 211.13287089326 -0.790896025094065 0.79 211 210.896952041647 0.103047958352562 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" 952897865.671921 211.132705524301 546.622372098081 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125429072141 211.13287089326 -0.787001172199345 0.79 211 210.896952859141 0.103047140859417 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" 979345518.098293 211.13270513386 491.362727779932 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.1254286817 211.13287089326 -0.788859306772271 0.79 211 210.896952469136 0.103047530864444 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" 606234675.163047 211.132704705632 433.9357231 "C12H18O3" "O3" "CHO" 12 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 210.125428253472 211.13287089326 -0.790897272063309 0.79 211 210.896952041386 0.103047958614269 4 0.25 1.5 1 16.1635072647 15 0.9 26 0.7 212.136222384055 105475708.70395 517.0466566 0 0 0 0 0 0 "Unambiguous" 102876337.353491 213.111839432109 563.203578979673 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104562979949 213.11213545176 -1.39563075320022 1.4 213 212.873876848346 0.126123151653616 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" 256425835.41697 213.111838165792 383.59742081807 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104561713632 213.11213545176 -1.4016010103743 1.4 213 212.873875583443 0.12612441655665 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" 369287455.442981 213.111838606061 451.465139966507 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104562153901 213.11213545176 -1.39952529058745 1.4 213 212.873876023221 0.12612397677924 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522043461 21835123.1925668 402.435970678154 0 0 0 0 0 0 "Unambiguous" 51511419.6323384 213.111868075664 286.052642021611 "C11H16O4" "O4" "CHO" 11 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.104591623504 213.11213545176 -1.26058608134904 1.26 213 212.873905459918 0.126094540082278 4 0.363636363636364 1.45454545454545 0 16.3157583845846 15 0.9 24 0.7 214.11522087698 33722257.5687234 451.354916534779 0 0 0 0 0 0 "Unambiguous" 357479400.125612 213.148164019479 503.01975245643 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.140887567319 213.14852095706 -1.68254967305171 1.68 213 212.910160875358 0.0898391246423955 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Unambiguous" 196053102.490308 213.148582398839 604.581597294876 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.141305946679 213.14852095706 0.289626665217117 0.29 213 212.910578787551 0.0894212124485136 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Unambiguous" 402604685.5 213.14816441353 551.015286906425 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.14088796137 213.14852095706 -1.68069217322399 1.68 213 212.910161268969 0.0898387310313922 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Unambiguous" 214958513.58256 213.148582398839 633.88662865548 "C12H20O3" "O3" "CHO" 12 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 212.141305946679 213.14852095706 0.289626665217117 0.29 213 212.910578787551 0.0894212124485136 3 0.25 1.66666666666667 0 16.3185572696077 15 0.9 26 0.8 214.151803145384 231430979.134983 315.936221089062 0 0 0 0 0 0 "Ambiguous" 364402262.801052 215.127422324474 568.9799075 "C11H18O4" "O4" "CHO" 11 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.120145872314 215.12778551556 -1.69620230976174 1.7 215 214.887209122847 0.112790877152634 3 0.363636363636364 1.63636363636364 -1 16.4708083894923 15 0.9 24 0.8 216.131018714028 46289362.5356973 569.2370733 0 0 0 0 0 0 "Unambiguous" 322536606.009207 215.127844902766 459.92078759791 "C11H18O4" "O4" "CHO" 11 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 214.120568450606 215.12778551556 0.277354046010034 0.28 215 214.887631229285 0.112368770715335 3 0.363636363636364 1.63636363636364 -1 16.4708083894923 15 0.9 24 0.8 216.131018714086 49983568.3243955 536.0999976 0 0 0 0 0 0 "Unambiguous" 261696479.708267 217.121904200937 483.934822327262 "C14H16O2" "O2" "CHO" 14 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.114627748777 217.12230620716 -1.86015276793603 1.86 217 216.879463943029 0.120536056970764 7 0.142857142857143 1.14285714285714 5 16.6242330580769 16 1 30 0.5 218.124808268872 79923095.8091652 604.185658700547 0 0 0 0 0 0 "Unambiguous" 100151094.65069 217.143371876555 565.044227191178 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095424395 217.14343557936 -0.294734689719547 0.29 217 216.900907647649 0.0990923523511356 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" 35026024.3619956 217.143372287694 613.1058911 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095835534 217.14343557936 -0.292832466344037 0.29 217 216.900908058329 0.0990919416712188 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" 79381704.3684601 217.143371475672 490.049602807114 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095023512 217.14343557936 -0.296589461362533 0.3 217 216.900907247213 0.099092752786504 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" 373320204.361832 217.143371475381 494.962712887004 "C11H20O4" "O4" "CHO" 11 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 216.136095023221 217.14343557936 -0.29659080778257 0.3 217 216.900907246923 0.0990927530771728 2 0.363636363636364 1.81818181818182 -2 16.6258583944 15 0.9 24 0.8 218.146855998181 32359639.0163982 495.624864231743 0 0 0 0 0 0 "Unambiguous" 142930545.803395 219.137723457462 629.159432504917 "C14H18O2" "O2" "CHO" 14 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.130447005302 219.13795627096 -1.06731316603501 1.07 219 218.893032317764 0.106967682236103 6 0.142857142857143 1.28571428571429 4 16.7792830629846 16 1 30 0.6 220.141054319729 28094604.9967436 629.408585296963 0 0 0 0 0 0 "Unambiguous" 798267028.720002 219.137723042578 568.306650824725 "C14H18O2" "O2" "CHO" 14 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 218.130446590418 219.13795627096 -1.06921516755956 1.07 219 218.893031903343 0.106968096656828 6 0.142857142857143 1.28571428571429 4 16.7792830629846 16 1 30 0.6 220.141054319729 28094604.9967436 629.408585296963 0 0 0 0 0 0 "Unambiguous" 1537341883.97865 223.074691790747 286.090618560433 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067415338587 223.07535601576 -2.99109624878722 2.99 223 222.825604597037 0.174395402963256 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 224.078179612933 48067598.2398847 1291.30607617515 0 0 0 0 0 0 "Unambiguous" 369321110.808568 223.075114838962 1316.73557732606 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067838386802 223.07535601576 -1.08605009960605 1.09 223 222.826027172872 0.17397282712767 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 224.078179612933 48067598.2398847 1291.30607617515 0 0 0 0 0 0 "Unambiguous" 61093453.7891786 223.075110179914 746.835525336106 "C15H10O2" "O2" "CHO" 15 10 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.067833727754 223.07535601576 -1.10703041448764 1.11 223 222.826022519027 0.173977480973349 11 0.133333333333333 0.666666666666667 9 17.0821599664308 17 1 32 0.3 224.078179612933 48067598.2398847 1291.30607617515 0 0 0 0 0 0 "Unambiguous" 150280660.630162 223.096123660197 547.237941002201 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.088847208037 223.09648538796 -1.628752490457 1.63 223 222.84701253547 0.152987464530156 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" 336141587.056634 223.09656948894 387.715369201086 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.08929303678 223.09648538796 0.378680929818488 0.38 223 222.847457866396 0.152542133603532 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" 77468590.4066219 223.096571677272 658.870826997128 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.089295225112 223.09648538796 0.388534314187179 0.39 223 222.847460052285 0.152539947715013 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" 217207972.7 223.09612279522 430.1608997 "C12H14O4" "O4" "CHO" 12 14 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.08884634306 223.09648538796 -1.63264723093578 1.63 223 222.847011671459 0.152988328541312 6 0.333333333333333 1.16666666666667 2 17.0837853027538 16 0.9 26 0.5 224.09977999784 117259428.793077 351.807599815673 0 0 0 0 0 0 "Unambiguous" 465607637.513339 223.132794410047 512.5560509 "C13H18O3" "O3" "CHO" 13 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.125517957887 223.13287089326 -0.344324297730749 0.34 223 222.883642338433 0.116357661567037 5 0.230769230769231 1.38461538461538 2 17.0865841877769 16 0.9 28 0.6 224.136699374646 172473903.621239 477.268029954764 0 0 0 0 0 0 "Unambiguous" 1086806606.66652 223.169028517018 687.057389855945 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.161752064858 223.16925639856 -1.02574606062783 1.03 223 222.919835986076 0.0801640139235928 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 224.17227796171 195363600.938501 653.832443334393 0 0 0 0 0 0 "Unambiguous" 424645731 223.1690289 727.394929582039 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.16175244784 223.16925639856 -1.02402217078998 1.02 223 222.919836368631 0.0801636313692313 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 224.17227796171 195363600.938501 653.832443334393 0 0 0 0 0 0 "Unambiguous" 250715380.226814 223.169028076179 624.367405208968 "C14H22O2" "O2" "CHO" 14 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 222.161751624019 223.16925639856 -1.02773037820641 1.03 223 222.91983554573 0.0801644542703457 4 0.142857142857143 1.57142857142857 2 17.0893830728 16 0.9 30 0.7 224.17227796171 195363600.938501 653.832443334393 0 0 0 0 0 0 "Unambiguous" 190553481.840196 225.112040005725 548.871701225932 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763553565 225.11213545176 -0.42589917987901 0.43 225 224.860677890797 0.139322109202936 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" 560482322.390251 225.112039589733 486.852506484683 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763137573 225.11213545176 -0.427755419623417 0.43 225 224.86067747527 0.139322524730431 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" 19919208.8989654 225.11203774345 284.570396094566 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.10476129129 225.11213545176 -0.435993904953246 0.44 225 224.860675631048 0.139324368951861 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" 24538394.431924 225.112040431446 609.516413106735 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104763979286 225.11213545176 -0.423999527360409 0.42 225 224.860678316043 0.13932168395732 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" 575257772.897549 225.112038668167 396.874135472753 "C12H16O4" "O4" "CHO" 12 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.104762216007 225.11213545176 -0.431867632071364 0.43 225 224.860676554733 0.139323445267394 5 0.333333333333333 1.33333333333333 1 17.2388353076615 16 0.9 26 0.6 226.115658150381 147540520.715243 442.141381355271 0 0 0 0 0 0 "Unambiguous" 132426386.66398 225.148302261493 518.871564259272 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.141025809333 225.14852095706 -0.975705211593314 0.98 225 224.896899655806 0.103100344193678 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 226.151708110935 60332644.3727115 547.410637926999 0 0 0 0 0 0 "Unambiguous" 177526780.038047 225.1483031034 595.851528804706 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.14102665124 225.14852095706 -0.97194905936315 0.97 225 224.896900496773 0.103099503226758 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 226.151708110935 60332644.3727115 547.410637926999 0 0 0 0 0 0 "Unambiguous" 95437036.03 225.147849340353 550.744245330032 "C13H20O3" "O3" "CHO" 13 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 224.140572888193 225.14852095706 -2.99640845193511 3 225 224.896447240402 0.103552759597903 4 0.230769230769231 1.53846153846154 1 17.2416341926846 16 0.9 28 0.7 226.151708110935 60332644.3727115 547.410637926999 0 0 0 0 0 0 "Unambiguous" 211827330.899976 227.127382687583 561.322818419133 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120106235423 227.12778551556 -1.78147792202387 1.78 227 226.873770223012 0.126229776987714 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 228.131137648228 233861182.153429 472.31594417426 0 0 0 0 0 0 "Unambiguous" 756405933.627857 227.127878381111 516.764031262497 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120601928951 227.12778551556 0.410690358236463 0.41 227 226.874265363044 0.125734636955542 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 228.131137648228 233861182.153429 472.31594417426 0 0 0 0 0 0 "Unambiguous" 1736502024.78627 227.127382267807 483.557496771156 "C12H18O4" "O4" "CHO" 12 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 226.120105815647 227.12778551556 -1.78333435467914 1.78 227 226.873769803705 0.126230196295012 4 0.333333333333333 1.5 0 17.3938853125692 16 0.9 26 0.7 228.131137648228 233861182.153429 472.31594417426 0 0 0 0 0 0 "Unambiguous" 42146840.3824406 229.142936536856 708.5249172346 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.135660084696 229.14343557936 -2.18748136007402 2.19 229 228.887073486851 0.112926513148949 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146484831408 104291790.708692 505.006859078535 0 0 0 0 0 0 "Unambiguous" 564408428.366636 229.143400253673 468.145920404257 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136123801513 229.14343557936 -0.154844776091731 0.15 229 228.887536685878 0.112463314122294 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" 1243649593.80114 229.143400253236 493.481628040853 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136123801076 229.14343557936 -0.154846691668556 0.15 229 228.887536685441 0.112463314558823 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" 212471690.426383 229.143401110495 620.693822928112 "C12H20O4" "O4" "CHO" 12 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 228.136124658335 229.14343557936 -0.151089026614534 0.15 229 228.887537541743 0.112462458257028 3 0.333333333333333 1.66666666666667 -1 17.5489353174769 16 0.9 26 0.8 230.146953774896 66260730.4351939 546.526716087939 0 0 0 0 0 0 "Unambiguous" 64658787.7559987 231.137308283031 610.517428778282 "C15H18O2" "O2" "CHO" 15 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.130031830871 231.13795627096 -2.81574692292229 2.82 231 230.879218299717 0.120781700282635 7 0.133333333333333 1.2 5 17.7023599860615 17 1 32 0.6 232.141187744448 53464066.6976189 633.275741800842 0 0 0 0 0 0 "Unambiguous" 237397642.22715 231.138251377798 610.106066121074 "C15H18O2" "O2" "CHO" 15 18 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.130974925638 231.13795627096 1.28234297064746 1.28 231 230.880160341416 0.119839658583658 7 0.133333333333333 1.2 5 17.7023599860615 17 1 32 0.6 232.141187744448 53464066.6976189 633.275741800842 0 0 0 0 0 0 "Unambiguous" 534113303.089122 231.159000073417 509.580590707142 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.151723621257 231.15908564316 -0.371797098343318 0.37 231 230.900885868856 0.0991141311435513 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" 414523543.237681 231.159000500937 527.943566113733 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.151724048777 231.15908564316 -0.369939540388151 0.37 231 230.900886295899 0.0991137041009438 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" 174625151.587251 231.15900139472 661.136279833744 "C12H22O4" "O4" "CHO" 12 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 230.15172494256 231.15908564316 -0.366056087673911 0.37 231 230.900887188684 0.0991128113159334 2 0.333333333333333 1.83333333333333 -2 17.7039853223846 16 0.9 26 0.8 232.16207296497 22896274.8977383 659.505233202043 0 0 0 0 0 0 "Unambiguous" 581830230.564482 233.117227402223 586.886487189075 "C14H16O3" "O3" "CHO" 14 16 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.109950950063 233.11722082946 0.0283174546022451 0.03 233 232.856926623533 0.143073376466901 7 0.214285714285714 1.14285714285714 4 17.8546111059462 17 1 30 0.5 234.120588943507 157361675.35772 582.505616514467 0 0 0 0 0 0 "Unambiguous" 250267509.453295 233.1530547 620.309660231013 "C15H20O2" "O2" "CHO" 15 20 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 232.14577824784 233.15360633476 -2.37624291152012 2.38 233 232.892713916229 0.107286083770646 6 0.133333333333333 1.33333333333333 4 17.8574099909692 17 1 32 0.6 234.156164726288 25954922.9825492 558.357451463343 0 0 0 0 0 0 "Unambiguous" 339219570.310063 235.132859580415 591.737792779042 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125583128255 235.13287089326 -0.0483195593267931 0.05 235 234.870308128828 0.1296918711719 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" 458672862.594474 235.132859135384 546.77651048606 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125582683224 235.13287089326 -0.0502203811336931 0.05 235 234.870307684294 0.129692315705967 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" 458300072.15752 235.132374876127 479.666804533315 "C14H18O3" "O3" "CHO" 14 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.125098423967 235.13287089326 -2.11859871641958 2.12 235 234.869823965765 0.130176034234751 6 0.214285714285714 1.28571428571429 3 18.0096611108538 17 0.9 30 0.6 236.136126311307 175257460.728537 565.762183524786 0 0 0 0 0 0 "Unambiguous" 30892613.2503955 235.169152124204 767.981520705281 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161875672044 235.16925639856 -0.445308851860024 0.45 235 234.906560148038 0.0934398519615058 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 236.172650875728 26745220.3721853 627.240820631383 0 0 0 0 0 0 "Unambiguous" 180099870.762432 235.169150288447 565.638485986743 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161873836287 235.16925639856 -0.453148547440606 0.45 235 234.906558314331 0.0934416856686653 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 236.172650875728 26745220.3721853 627.240820631383 0 0 0 0 0 0 "Unambiguous" 434140757.473997 235.169150733663 620.790231041246 "C15H22O2" "O2" "CHO" 15 22 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 234.161874281503 235.16925639856 -0.451247229424445 0.45 235 234.90655875905 0.0934412409498009 5 0.133333333333333 1.46666666666667 3 18.0124599958769 17 0.9 32 0.7 236.172650875728 26745220.3721853 627.240820631383 0 0 0 0 0 0 "Unambiguous" 182593981.287587 237.111528356828 452.47264370071 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104251904668 237.11213545176 -2.57130029260439 2.57 237 236.846767506009 0.153232493991226 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" 192602963.517426 237.112020584482 758.025571126129 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104744132322 237.11213545176 -0.48650982606304 0.49 237 236.847259184037 0.152740815963028 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" 43580873.3257157 237.112019670828 602.637547541149 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104743218668 237.11213545176 -0.490379525687117 0.49 237 236.847258271403 0.152741728596823 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" 144129486.03793 237.112018303045 432.554855691536 "C13H16O4" "O4" "CHO" 13 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.104741850885 237.11213545176 -0.496172648094404 0.5 237 236.847256905147 0.152743094852553 6 0.307692307692308 1.23076923076923 2 18.1619122307385 17 0.9 28 0.6 238.115175445505 20532496.7477637 757.932664498796 0 0 0 0 0 0 "Unambiguous" 239078353.352769 237.148280862976 725.8844788 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141004410816 237.14852095706 -1.01674033531451 1.02 237 236.88347897398 0.11652102601991 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" 165589096.722478 237.148278581511 454.105344408654 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141002129351 237.14852095706 -1.02640179738258 1.03 237 236.883476695063 0.116523304937431 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" 1334268159.7447 237.148279500834 581.354739068333 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141003048674 237.14852095706 -1.02250868290485 1.02 237 236.883477613359 0.116522386640924 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" 428664129.83976 237.148279949358 628.662688170864 "C14H20O3" "O3" "CHO" 14 20 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.141003497198 237.14852095706 -1.02060929040945 1.02 237 236.883478061382 0.11652193861778 5 0.214285714285714 1.42857142857143 2 18.1647111157615 17 0.9 30 0.7 238.151171996838 325538564.298994 613.042950332841 0 0 0 0 0 0 "Unambiguous" 443940992.773053 237.184549014468 642.9363741 "C15H24O2" "O2" "CHO" 15 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 236.177272562308 237.18490646236 -1.51347285933283 1.51 237 236.91970662813 0.0802933718698853 4 0.133333333333333 1.6 2 18.1675100007846 17 0.9 32 0.8 238.187671383933 22776951.8277788 677.748399800542 0 0 0 0 0 0 "Unambiguous" 486102792.19533 239.127684826415 469.055430869911 "C13H18O4" "O4" "CHO" 13 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.120408374255 239.12778551556 -0.422849707372138 0.42 239 238.86067271727 0.139327282729681 5 0.307692307692308 1.38461538461538 1 18.3169622356462 17 0.9 28 0.6 240.131188700827 127012279.738338 473.957740538802 0 0 0 0 0 0 "Unambiguous" 1697609722 239.16391307677 565.29760615897 "C14H22O3" "O3" "CHO" 14 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 238.15663662461 239.16417102086 -1.08308587854225 1.08 239 238.896860514837 0.103139485162671 4 0.214285714285714 1.57142857142857 1 18.3197611206692 17 0.9 30 0.7 240.167145765471 97915079.6515889 639.028499519372 0 0 0 0 0 0 "Unambiguous" 192739440.76694 241.085758897611 622.229932418977 "C15H12O3" "O3" "CHO" 15 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.078482445451 241.08592070186 -0.673963977819916 0.67 241 240.816560385466 0.183439614534194 10 0.2 0.8 7 18.4675880192077 18 1 32 0.4 242.088989326869 22392646.5566887 622.4309398 0 0 0 0 0 0 "Unambiguous" 738506528.060686 241.143534662207 514.924449997774 "C13H20O4" "O4" "CHO" 13 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.136258210047 241.14343557936 0.41261093899451 0.41 241 240.874271637127 0.125728362873076 4 0.307692307692308 1.53846153846154 0 18.4720122405538 17 0.9 28 0.7 242.1471261 78122059.6453359 507.444820926998 0 0 0 0 0 0 "Unambiguous" 97130852.6769282 241.179216290616 568.54751057257 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.171939838456 241.17982108466 -2.51817112524035 2.52 241 240.909913423111 0.0900865768891208 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" 179647321.21814 241.179719830955 688.998404324037 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.172443378795 241.17982108466 -0.421587520919985 0.42 241 240.910416401192 0.0895835988077636 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" 333370051.738289 241.179719354861 605.63648494503 "C14H24O3" "O3" "CHO" 14 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 240.172442902701 241.17982108466 -0.423569822514322 0.42 241 240.91041592563 0.0895840743701797 3 0.214285714285714 1.71428571428571 0 18.4748111255769 17 0.9 30 0.8 242.182525450987 35668668.1399808 597.505418200907 0 0 0 0 0 0 "Unambiguous" 797269832.160347 243.159055063238 557.775717628501 "C13H22O4" "O4" "CHO" 13 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 242.151778611078 243.15908564316 -0.126284110738758 0.13 243 242.887541490072 0.112458509927706 3 0.307692307692308 1.69230769230769 -1 18.6270622454615 17 0.9 28 0.8 244.1624692 52813814.2842618 518.711172401802 0 0 0 0 0 0 "Unambiguous" 1410775456.60631 245.09536624038 204.316379629953 "C18H12O" "O" "CHO" 18 12 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 244.08808978822 245.09609145726 -2.971127680292 2.97 245 244.821690564856 0.178309435144286 13 0.0555555555555556 0.666666666666667 12 18.7760626927 19 1 38 0.3 246.098449873408 121610947.245621 203.820696481707 0 0 0 0 0 0 "Unambiguous" 301072914.512492 247.153939180702 517.432167649803 "C12H22O5" "O5" "CHO" 12 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.146662728542 247.15400026546 -0.248164071530054 0.25 247 246.877964884242 0.12203511575791 2 0.416666666666667 1.83333333333333 -3 18.9343633702538 17 0.9 26 0.8 248.157026298454 182769477.81301 510.729883636566 0 0 0 0 0 0 "Unambiguous" 61600349.822734 247.153419195496 656.38519288684 "C12H22O5" "O5" "CHO" 12 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.146142743336 247.15400026546 -2.36067060618262 2.36 247 246.877445479656 0.122554520343755 2 0.416666666666667 1.83333333333333 -3 18.9343633702538 17 0.9 26 0.8 248.157026298454 182769477.81301 510.729883636566 0 0 0 0 0 0 "Unambiguous" 397045300.3 247.153417281641 429.661411875162 "C12H22O5" "O5" "CHO" 12 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 246.146140829481 247.15400026546 -2.36844590392783 2.37 247 246.877443567938 0.122556432061742 2 0.416666666666667 1.83333333333333 -3 18.9343633702538 17 0.9 26 0.8 248.157026298454 182769477.81301 510.729883636566 0 0 0 0 0 0 "Unambiguous" 61076227.28 249.075478055744 358.943660584986 "C13H12O5" "O5" "CHO" 13 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.068201603584 249.07574994646 -1.09603211642579 1.1 249 248.79735815181 0.202641848190012 8 0.384615384615385 0.923076923076923 3 19.0821902687923 18 0.9 28 0.4 250.078091776384 66706214.9403782 376.512218872566 0 0 0 0 0 0 "Unambiguous" 210665589.403899 249.075478055657 368.116542908621 "C13H12O5" "O5" "CHO" 13 12 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.068201603497 249.07574994646 -1.09603246713156 1.1 249 248.797358151723 0.202641848276926 8 0.384615384615385 0.923076923076923 3 19.0821902687923 18 0.9 28 0.4 250.078091776384 66706214.9403782 376.512218872566 0 0 0 0 0 0 "Unambiguous" 66495186.8570061 249.111879997877 508.436744094976 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104603545717 249.11213545176 -1.02962169725591 1.03 249 248.833719447209 0.166280552790795 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 250.11524500073 26505352.3916529 555.489579546749 0 0 0 0 0 0 "Unambiguous" 29565929.3019238 249.111880929162 642.200942893089 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104604477002 249.11213545176 -1.02586809517363 1.03 249 248.833720377454 0.166279622545659 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 250.11524500073 26505352.3916529 555.489579546749 0 0 0 0 0 0 "Unambiguous" 88093197.6472772 249.111880458264 548.24221 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104604006104 249.11213545176 -1.02776607877711 1.03 249 248.833719907082 0.166280092917845 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 250.11524500073 26505352.3916529 555.489579546749 0 0 0 0 0 0 "Unambiguous" 37134851.8323373 249.111881421301 699.206301250018 "C14H16O4" "O4" "CHO" 14 16 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.104604969141 249.11213545176 -1.02388449832106 1.02 249 248.833720869044 0.166279130956184 7 0.285714285714286 1.14285714285714 3 19.0849891538154 18 0.9 30 0.5 250.11524500073 26505352.3916529 555.489579546749 0 0 0 0 0 0 "Unambiguous" 135382521.650545 249.184708192318 777.4562529 "C16H24O2" "O2" "CHO" 16 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.177431740158 249.18490646236 -0.798904399225861 0.8 249 248.906466321038 0.0935336789623307 5 0.125 1.5 3 19.0905869238615 18 0.9 34 0.7 250.187982175617 28692749.1713585 777.331353944728 0 0 0 0 0 0 "Unambiguous" 237386249.1 249.184706718958 633.945345149303 "C16H24O2" "O2" "CHO" 16 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.177430266798 249.18490646236 -0.804841124263239 0.8 249 248.906464849323 0.0935351506771269 5 0.125 1.5 3 19.0905869238615 18 0.9 34 0.7 250.187982175617 28692749.1713585 777.331353944728 0 0 0 0 0 0 "Unambiguous" 36236197.5540583 249.184709150717 928.167447296722 "C16H24O2" "O2" "CHO" 16 24 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 248.177432698557 249.18490646236 -0.795042646952411 0.8 249 248.906467278367 0.0935327216334656 5 0.125 1.5 3 19.0905869238615 18 0.9 34 0.7 250.187982175617 28692749.1713585 777.331353944728 0 0 0 0 0 0 "Unambiguous" 208192177.830468 251.070224539155 747.568686924345 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.062948086995 251.07027063806 -0.184349202348827 0.18 251 250.789877283477 0.210122716522619 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" 466460348.57987 251.070226500788 961.6852066 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.062950048628 251.07027063806 -0.176504644092421 0.18 251 250.78987924292 0.210120757079977 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" 148109951.382371 251.07022746611 1112.40566460904 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.06295101395 251.07027063806 -0.172644327503547 0.17 251 250.789880207164 0.210119792835883 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" 181921523.042685 251.07022698547 1029.92641411403 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.06295053331 251.07027063806 -0.174566403897916 0.17 251 250.789879727061 0.210120272939207 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" 453647203.406834 251.07022978286 1319.18346466905 "C16H10O3" "O3" "CHO" 16 10 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.0629533307 251.07027063806 -0.163379658874828 0.16 251 250.789882521327 0.210117478672771 12 0.1875 0.625 9 19.2356149373769 19 1 34 0.3 252.073640561652 23652225.4463729 748.080211978365 0 0 0 0 0 0 "Unambiguous" 694959353.842077 251.1273553 751.243763024094 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.12007884784 251.12778551556 -1.72003608014639 1.72 251 250.846944251604 0.153055748395559 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" 1189442731.60091 251.127353385822 514.785961885836 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.120076933662 251.12778551556 -1.72768912949784 1.73 251 250.846942339564 0.153057660436161 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" 71290299.71 251.12788884478 677.891250549117 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.12061239262 251.12778551556 0.413117571590388 0.41 251 250.847477200624 0.152522799376442 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" 337907035.7 251.127888348775 589.923095102017 "C14H18O4" "O4" "CHO" 14 18 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.120611896615 251.12778551556 0.411134509188024 0.41 251 250.847476705172 0.152523294827574 6 0.285714285714286 1.28571428571429 2 19.2400391587231 18 0.9 30 0.6 252.130576939025 93611419.6310876 751.401632021978 0 0 0 0 0 0 "Unambiguous" 72291753.477008 251.163670915028 502.956211137623 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.156394462868 251.16417102086 -1.99917268985727 2 251 250.883219316292 0.116780683707731 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" 206524534.932101 251.163671854453 592.574650663625 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.156395402293 251.16417102086 -1.99541733159957 2 251 250.883220254668 0.116779745331684 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" 262903263.219349 251.16367185425 642.653919033568 "C15H22O3" "O3" "CHO" 15 22 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.15639540209 251.16417102086 -1.99541814315857 2 251 250.883220254466 0.116779745534473 5 0.2 1.46666666666667 2 19.2428380437462 18 0.9 32 0.7 252.167111845647 41433447.419306 661.194772141805 0 0 0 0 0 0 "Unambiguous" 146421304.558501 251.19999822998 747.802491605002 "C16H26O2" "O2" "CHO" 16 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.19272177782 251.20055652616 -2.23146451277992 2.23 251 250.91950606784 0.0804939321601239 4 0.125 1.625 2 19.2456369287692 18 0.9 34 0.8 252.203655640725 28160814.9018621 788.9232098 0 0 0 0 0 0 "Unambiguous" 36207660.5482196 251.200533002989 783.007924972806 "C16H26O2" "O2" "CHO" 16 26 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 250.193256550829 251.20055652616 -0.0940200040535376 0.09 251 250.920040243717 0.0799597562834435 4 0.125 1.625 2 19.2456369287692 18 0.9 34 0.8 252.203655640725 28160814.9018621 788.9232098 0 0 0 0 0 0 "Unambiguous" 2183864072.10901 253.143063541297 496.369103079302 "C14H20O4" "O4" "CHO" 14 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 252.135787089137 253.14343557936 -1.47554643987983 1.48 253 252.860401735072 0.139598264928281 5 0.285714285714286 1.42857142857143 1 19.3950891636308 18 0.9 30 0.7 254.1464384 60406195.8433182 517.311734490556 0 0 0 0 0 0 "Unambiguous" 1328869635.95711 255.158526297006 570.612438389129 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151249844846 255.15908564316 -2.20083967459278 2.2 255 254.873614007062 0.126385992937628 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 256.1623665573 338466688.01618 574.516150917581 0 0 0 0 0 0 "Unambiguous" 817828095.727246 255.159072759181 473.960462554379 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151796307021 255.15908564316 -0.0506940309382159 0.05 255 254.874159859053 0.12584014094719 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 256.1623665573 338466688.01618 574.516150917581 0 0 0 0 0 0 "Unambiguous" 170791551.615104 255.159073713115 629.662543549788 "C14H22O4" "O4" "CHO" 14 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 254.151797260955 255.15908564316 -0.0469406281914921 0.05 255 254.874160811922 0.125839188078345 4 0.285714285714286 1.57142857142857 0 19.5501391685385 18 0.9 30 0.7 256.1623665573 338466688.01618 574.516150917581 0 0 0 0 0 0 "Unambiguous" 378678867.681592 257.13838611496 446.653165114846 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.1311096628 257.13835020166 0.140214517648256 0.14 257 256.851263095856 0.148736904143618 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 258.141726302479 58295356.8293471 490.087599855741 0 0 0 0 0 0 "Unambiguous" 21509397.9260232 257.138937840479 239.640818650313 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.131661388319 257.13835020166 2.29428418114316 2.29 257 256.851814205314 0.148185794686242 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 258.141726302479 58295356.8293471 490.087599855741 0 0 0 0 0 0 "Unambiguous" 33309338.9035295 257.137835278857 737.674541340958 "C13H20O5" "O5" "CHO" 13 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.130558826697 257.13835020166 -2.01039190858426 2.01 257 256.850712874822 0.149287125178091 4 0.384615384615385 1.53846153846154 -1 19.7023902884231 18 0.9 28 0.7 258.141726302479 58295356.8293471 490.087599855741 0 0 0 0 0 0 "Unambiguous" 999760049.481967 257.174356613731 589.3280974 "C14H24O4" "O4" "CHO" 14 24 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 256.167080161571 257.17473570696 -1.47986708040437 1.48 257 256.887193429647 0.112806570352859 3 0.285714285714286 1.71428571428571 -1 19.7051891734462 18 0.9 30 0.8 258.177350348509 124689398.776335 606.3126606 0 0 0 0 0 0 "Unambiguous" 153439582.197217 259.133011295942 632.90644654829 "C16H18O3" "O3" "CHO" 16 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.125734843782 259.13287089326 0.543931360229132 0.54 259 258.843661060542 0.156338939457783 8 0.1875 1.125 5 19.8558149570077 19 1 34 0.5 260.136209281779 24355079.0242947 635.055315585797 0 0 0 0 0 0 "Unambiguous" 219456747.855356 259.133011296349 640.240861487264 "C16H18O3" "O3" "CHO" 16 18 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.125734844189 259.13287089326 0.543932936974891 0.54 259 258.843661060949 0.156338939051238 8 0.1875 1.125 5 19.8558149570077 19 1 34 0.5 260.136209281779 24355079.0242947 635.055315585797 0 0 0 0 0 0 "Unambiguous" 36709400.2488226 259.19011744636 752.6198606195 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.1828409942 259.19038577076 -1.03928053066403 1.04 259 258.900703445722 0.0992965542776005 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" 75906534.0897517 259.190116960424 658.793956061143 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.182840508264 259.19038577076 -1.04116267153227 1.04 259 258.900702960329 0.0992970396709438 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" 64656288.9718862 259.190675905738 550.497243356705 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.183399453578 259.19038577076 1.12375535613766 1.12 259 258.90126128152 0.0987387184803197 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" 83873500.2786707 259.190116448349 594.686245220799 "C14H26O4" "O4" "CHO" 14 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 258.182839996189 259.19038577076 -1.04314605490505 1.04 259 258.900702448826 0.0992975511741747 2 0.285714285714286 1.85714285714286 -2 19.8602391783538 18 0.9 30 0.9 260.193646898395 43061888.27 594.275606365991 0 0 0 0 0 0 "Unambiguous" 425101584.747302 265.1427297 584.2984899 "C15H20O4" "O4" "CHO" 15 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.13545324784 265.14343557936 -2.6724142909198 2.67 265 264.846668959342 0.153331040658088 6 0.266666666666667 1.33333333333333 2 20.3181660867077 19 0.9 32 0.6 266.14610143058 31919885.9936052 605.965387703099 0 0 0 0 0 0 "Unambiguous" 94682228.5801042 265.1427276 301.106242365721 "C15H20O4" "O4" "CHO" 15 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.13545114784 265.14343557936 -2.68036477852145 2.68 265 264.846666861687 0.153333138313258 6 0.266666666666667 1.33333333333333 2 20.3181660867077 19 0.9 32 0.6 266.14610143058 31919885.9936052 605.965387703099 0 0 0 0 0 0 "Unambiguous" 486996218.432856 265.164165806035 465.583916152101 "C12H24O6" "O6" "CHO" 12 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.156889353875 265.16456495156 -1.51101690362597 1.51 265 264.868081129629 0.131918870370669 1 0.5 2 -5 20.3197914230308 18 0.9 26 0.9 266.167659380434 55309200.6293504 475.593352318962 0 0 0 0 0 0 "Unambiguous" 537810415.31078 265.179232828615 629.192199099543 "C16H24O3" "O3" "CHO" 16 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.171956376455 265.17982108466 -2.22679217372873 2.23 265 264.883131328237 0.116868671762631 5 0.1875 1.5 2 20.3209649717308 19 0.9 34 0.7 266.182811998121 30829305.143206 669.158449432305 0 0 0 0 0 0 "Unambiguous" 38845257.8417397 265.179233850107 742.968758919951 "C16H24O3" "O3" "CHO" 16 24 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 264.171957397947 265.17982108466 -2.22292539594025 2.22 265 264.883132348589 0.116867651411269 5 0.1875 1.5 2 20.3209649717308 19 0.9 34 0.7 266.182811998121 30829305.143206 669.158449432305 0 0 0 0 0 0 "Unambiguous" 324530391.139796 269.086936878584 199.1424621 "C9H16O9" "O9" "CHO" 9 16 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.079660426424 269.08670856326 0.85166970019141 0.85 269 268.786472000954 0.213527999045652 2 1 1.77777777777778 -7 20.6214947777769 18 0.9 20 0.8 270.090188513168 38407228.1044401 299.754199411796 0 0 0 0 0 0 "Unambiguous" 62425641.260717 307.189947923199 649.125723266292 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.182671471039 307.19038577076 -1.43002070915603 1.43 307 306.84693688304 0.153063116959572 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" 165887513.645381 307.189946735382 560.486995623298 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.182670283222 307.19038577076 -1.43390015360831 1.43 307 306.84693569655 0.153064303450208 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" 606773041.681659 273.169493302542 629.9157658476 "C14H24O5" "O5" "CHO" 14 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.162216850382 273.16965032926 -0.576960019716186 0.58 273 272.864469805937 0.13553019406254 3 0.357142857142857 1.71428571428571 -2 20.9355672213154 19 0.9 30 0.8 274.172510978677 145163072.320126 628.894614458598 0 0 0 0 0 0 "Unambiguous" 1004599315.0008 273.16949228118 507.71701928505 "C14H24O5" "O5" "CHO" 14 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 272.16221582902 273.16965032926 -0.580712791083919 0.58 273 272.864468785716 0.135531214284072 3 0.357142857142857 1.71428571428571 -2 20.9355672213154 19 0.9 30 0.8 274.172510978677 145163072.320126 628.894614458598 0 0 0 0 0 0 "Unambiguous" 552925389.244434 277.143094912085 630.265563218587 "C16H20O4" "O4" "CHO" 16 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.135818459925 277.14343557936 -1.23369462497646 1.23 277 276.833634456425 0.166365543575239 7 0.25 1.25 3 21.2412430097846 20 0.9 34 0.6 278.146309979218 131280664.687718 615.9269085 0 0 0 0 0 0 "Unambiguous" 297486282.935162 277.215548404996 645.754814446076 "C18H28O2" "O2" "CHO" 18 28 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 276.208271952836 277.21620658996 -2.38292995111276 2.38 277 276.906007047118 0.0939929528816492 5 0.111111111111111 1.55555555555556 3 21.2468407798308 20 0.9 38 0.7 278.21853290475 41699693.6421924 647.659472722709 0 0 0 0 0 0 "Unambiguous" 782086104.435097 279.101165261479 747.897892412424 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093888809319 279.10157076566 -1.458155670672 1.46 279 278.789518406974 0.210481593025918 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" 316797607.878269 279.101170038209 1290.44975557328 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093893586049 279.10157076566 -1.44097896515126 1.44 279 278.78952317837 0.210476821629697 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" 1102947522.07969 279.101165261479 747.999483421434 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093888809319 279.10157076566 -1.458155670672 1.46 279 278.789518406974 0.210481593025918 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Ambiguous" 699143201.455643 279.101167980934 1010.50645534574 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093891528774 279.10157076566 -1.44837674696598 1.45 279 278.789521123392 0.21047887660751 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" 132299898.306937 279.101169027467 1140.30652090727 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.093892575307 279.10157076566 -1.44461350537669 1.44 279 278.789522168757 0.210477831243111 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104347815561 551726059.142236 975.547313743182 0 0 0 0 0 0 "Unambiguous" 157371231.862599 279.101794721044 1158.5921873183 "C18H14O3" "O3" "CHO" 18 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.094518268884 279.10157076566 0.805321102319574 0.81 279 278.790147163679 0.209852836321147 12 0.166666666666667 0.777777777777778 9 21.3918687933462 21 1 38 0.4 280.104980547009 517650650.167541 1319.41470464764 0 0 0 0 0 0 "Unambiguous" 179370500.428899 279.158736905384 635.138223557495 "C16H22O4" "O4" "CHO" 16 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.151460453224 279.15908564316 -1.2537693507905 1.25 279 278.847025765867 0.152974234132842 6 0.25 1.375 2 21.3962930146923 20 0.9 34 0.6 280.162229620757 312356357.976981 794.089549310948 0 0 0 0 0 0 "Unambiguous" 1828764120.85803 279.15873855666 794.3927224 "C16H22O4" "O4" "CHO" 16 22 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 278.1514621045 279.15908564316 -1.24783273596773 1.25 279 278.847027415299 0.152972584700649 6 0.25 1.375 2 21.3962930146923 20 0.9 34 0.6 280.162229620757 312356357.976981 794.089549310948 0 0 0 0 0 0 "Unambiguous" 443461565.382374 283.117144416716 584.28664140093 "C14H18O6" "O6" "CHO" 14 18 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.109867964556 283.11761476016 -1.66723499399436 1.67 283 282.801013284009 0.198986715990827 6 0.428571428571429 1.28571428571429 0 21.7007952544615 20 0.9 30 0.6 284.120866323344 38035541.8573837 605.417727071558 0 0 0 0 0 0 "Unambiguous" 60432607.8905488 283.153584998678 527.372104784844 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146308546518 283.15400026546 -1.47181362796731 1.47 283 282.837413176092 0.162586823908157 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" 680197604.80574 283.153586624869 751.223921120357 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146310172709 283.15400026546 -1.46604997521051 1.47 283 282.837414800467 0.162585199532998 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" 135690756.934595 283.153584998038 552.734217284643 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146308545878 283.15400026546 -1.47181589629752 1.47 283 282.837413175453 0.162586824547418 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" 47908723.1869528 283.153586093249 685.665570716483 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146309641089 283.15400026546 -1.46793417771235 1.47 283 282.837414269441 0.162585730559385 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" 189808808.798568 283.153584474955 506.554097834618 "C15H22O5" "O5" "CHO" 15 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.146308022795 283.15400026546 -1.47366984152423 1.47 283 282.837412652954 0.162587347046383 5 0.333333333333333 1.46666666666667 0 21.7035941394846 20 0.9 32 0.7 284.156859192131 99062109.2 750.468279860752 0 0 0 0 0 0 "Unambiguous" 876673353.068413 283.190033711306 699.388467292092 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182757259146 283.19038577076 -1.24762922225731 1.25 283 282.873821189762 0.126178810238287 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 284.194143062649 78268571.99 704.388511639144 0 0 0 0 0 0 "Unambiguous" 31380364.430806 283.190034825775 791.753398784746 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182758373615 283.19038577076 -1.24367975915933 1.24 283 282.873822302986 0.126177697013702 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 284.194143062649 78268571.99 704.388511639144 0 0 0 0 0 0 "Unambiguous" 91790270.4446445 283.190032092455 508.313039424984 "C16H26O4" "O4" "CHO" 16 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 282.182755640295 283.19038577076 -1.25336611790052 1.25 283 282.873819572718 0.126180427281668 4 0.25 1.625 0 21.7063930245077 20 0.9 34 0.8 284.194143062649 78268571.99 704.388511639144 0 0 0 0 0 0 "Unambiguous" 128893338.456685 287.148592181138 366.624044187109 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.141315728978 287.14891488776 -1.1277875799882 1.13 287 286.827959497842 0.172040502157813 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 288.15153039453 95717987.9554109 445.500069103751 0 0 0 0 0 0 "Unambiguous" 20965113.683447 287.148591001445 281.380250751588 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.141314549285 287.14891488776 -1.13191034810623 1.13 287 286.827958319466 0.172041680533539 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 288.15153039453 95717987.9554109 445.500069103751 0 0 0 0 0 0 "Unambiguous" 137035819.425768 287.14859388746 528.523738354436 "C14H22O6" "O6" "CHO" 14 22 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 286.1413174353 287.14891488776 -1.12182435896385 1.12 287 286.827961202259 0.172038797741152 4 0.428571428571429 1.57142857142857 -2 22.0108952642769 20 0.9 30 0.7 288.15153039453 95717987.9554109 445.500069103751 0 0 0 0 0 0 "Unambiguous" 222845610.775322 289.164351106514 498.297903748588 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157074654354 289.16456495156 -0.742112773950451 0.74 289 288.841467608794 0.158532391205824 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 290.167264695599 125223514.078868 463.959690871339 0 0 0 0 0 0 "Unambiguous" 165842754.302961 289.164350520746 464.254558173034 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157074068586 289.16456495156 -0.744145583512232 0.74 289 288.84146702368 0.158532976319805 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 290.167264695599 125223514.078868 463.959690871339 0 0 0 0 0 0 "Unambiguous" 187616034.407975 289.164351641406 545.963849771414 "C14H24O6" "O6" "CHO" 14 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 288.157075189246 289.16456495156 -0.740256521197462 0.74 289 288.841468143089 0.158531856911111 3 0.428571428571429 1.71428571428571 -3 22.1659452691846 20 0.9 30 0.8 290.167264695599 125223514.078868 463.959690871339 0 0 0 0 0 0 "Unambiguous" 57628404.6888047 295.153420150002 605.529344123011 "C16H22O5" "O5" "CHO" 16 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.146143697842 295.15400026546 -1.97220147353452 1.97 295 294.823849204284 0.176150795715671 6 0.3125 1.375 1 22.6266710625615 21 0.9 34 0.6 296.157585017598 97376930.4999234 574.679770329864 0 0 0 0 0 0 "Unambiguous" 335808248.769402 295.15341959202 537.802766822084 "C16H22O5" "O5" "CHO" 16 22 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.14614313986 295.15400026546 -1.97409843225638 1.97 295 294.823848646925 0.176151353074602 6 0.3125 1.375 1 22.6266710625615 21 0.9 34 0.6 296.157585017598 97376930.4999234 574.679770329864 0 0 0 0 0 0 "Unambiguous" 478983116.253719 295.190166881924 657.612144072669 "C17H26O4" "O4" "CHO" 17 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.182890429764 295.19038577076 -0.744056990135075 0.74 295 294.860554904477 0.139445095522831 5 0.235294117647059 1.52941176470588 1 22.6294699475846 21 0.9 36 0.7 296.193153621335 85846087.9649299 705.566023524314 0 0 0 0 0 0 "Unambiguous" 233241948.365169 295.226241483877 631.858770940757 "C18H30O3" "O3" "CHO" 18 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 294.218965031717 295.22677127606 -1.80067312428607 1.8 295 294.896589225207 0.103410774792621 4 0.166666666666667 1.66666666666667 1 22.6322688326077 21 0.9 38 0.8 296.2294105401 94544778.3183782 656.413168323159 0 0 0 0 0 0 "Unambiguous" 264618343.370731 297.168946530427 613.139250440864 "C16H24O5" "O5" "CHO" 16 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.161670078267 297.16965032926 -2.37640081113538 2.38 297 296.837125029947 0.16287497005294 5 0.3125 1.5 0 22.7817210674692 21 0.9 34 0.7 298.172367542025 21767332.1967295 452.959778318647 0 0 0 0 0 0 "Unambiguous" 302339733.444314 297.168944816423 462.047247632763 "C16H24O5" "O5" "CHO" 16 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.161668364263 297.16965032926 -2.38218821795436 2.38 297 296.837123317857 0.162876682143064 5 0.3125 1.5 0 22.7817210674692 21 0.9 34 0.7 298.172367542025 21767332.1967295 452.959778318647 0 0 0 0 0 0 "Unambiguous" 344728896.56242 297.169632842375 507.747700425146 "C16H24O5" "O5" "CHO" 16 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 296.162356390215 297.16965032926 -0.0590449279189741 0.06 297 296.837810575553 0.162189424446979 5 0.3125 1.5 0 22.7817210674692 21 0.9 34 0.7 298.173059606237 26557787.2221464 564.913669163299 0 0 0 0 0 0 "Unambiguous" 105469063.210804 299.236443896427 627.602327844513 "C21H30O" "O" "CHO" 21 30 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 298.229167444267 299.23694203146 -1.67030957193599 1.67 299 298.902313809918 0.0976861900819586 7 0.0476190476190476 1.42857142857143 6 22.9407435061 22 1 44 0.7 300.2405905 43006641.2657366 523.214419293481 0 0 0 0 0 0 "Unambiguous" 215699425.936913 305.101113570524 321.772564189047 "C16H16O6" "O6" "CHO" 16 16 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 304.093837118364 305.10196469636 -2.7988920921861 2.8 305 304.760434941464 0.239565058535618 9 0.375 1 3 23.3918990957077 22 0.9 34 0.5 306.104763072988 26773096.3134239 315.770633407261 0 0 0 0 0 0 "Unambiguous" 119153660.60208 307.065713647848 273.9645955 "C11H14O10" "O10" "CHO" 11 14 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.058437195688 307.06597312176 -0.847792056787284 0.85 307 306.722841328791 0.277158671208838 5 0.909090909090909 1.27272727272727 -5 23.5429766668923 21 0.9 24 0.6 308.068198613357 35161195.9139035 270.6148091 0 0 0 0 0 0 "Unambiguous" 126520428.261314 307.18994792349 681.339850940165 "C18H26O4" "O4" "CHO" 18 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 306.18267147133 307.19038577076 -1.43001975861654 1.43 307 306.846936883331 0.153063116668875 6 0.222222222222222 1.44444444444444 2 23.5525468706615 22 0.9 38 0.7 308.1930418 23624912.8909964 663.59557732405 0 0 0 0 0 0 "Unambiguous" 37514986.0694053 471.257628774212 709.149627219186 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250352322052 471.25885926506 -2.6166718258175 2.62 471 470.731418295903 0.268581704097414 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 472.261372374224 55444788.958204 658.263083511565 0 0 0 0 0 0 "Unambiguous" 161990764.597573 333.205883587945 599.117637351548 "C20H28O4" "O4" "CHO" 20 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.198607135785 333.20603583456 -0.458299980030042 0.46 333 332.833822921608 0.166177078392423 7 0.2 1.4 3 25.5537507217231 24 0.9 42 0.7 334.208784692161 22199332.2382048 672.6407392 0 0 0 0 0 0 "Unambiguous" 838697638.188749 313.085141186934 273.100132754741 "C21H12O3" "O3" "CHO" 21 12 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.077864734774 313.08592070186 -2.49782190296926 2.5 313 312.735547521312 0.264452478688099 16 0.142857142857143 0.571428571428571 13 24.0060495576692 24 1 44 0.3 314.088139045657 65778910.2883536 275.09417108656 0 0 0 0 0 0 "Unambiguous" 211883318.494392 313.16395787681 565.043020126727 "C16H24O6" "O6" "CHO" 16 24 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 312.15668142465 313.16456495156 -1.94477576849202 1.94 313 312.814276203768 0.185723796232082 5 0.375 1.5 -1 24.0120991153385 22 0.9 34 0.7 314.167333585158 20060830.4827861 422.843077379943 0 0 0 0 0 0 "Unambiguous" 516729426.55568 319.189936569937 709.0390509 "C19H26O4" "O4" "CHO" 19 26 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.182660117777 319.19038577076 -1.41177027938645 1.41 319 318.833526235253 0.166473764747423 7 0.210526315789474 1.36842105263158 3 24.4756237937385 23 0.9 40 0.7 320.193218960245 73388817.39 709.084151614742 0 0 0 0 0 0 "Unambiguous" 23861813.0267194 319.226670873914 750.800504975661 "C20H30O3" "O3" "CHO" 20 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.219394421754 319.22677127606 -0.315512340786237 0.32 319 318.870219521378 0.129780478622422 6 0.15 1.5 3 24.4784226787615 23 0.9 42 0.7 320.229357627958 21463113.54 753.339367832735 0 0 0 0 0 0 "Unambiguous" 57599487.548813 319.22590551222 724.646640717265 "C20H30O3" "O3" "CHO" 20 30 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 318.21862906006 319.22677127606 -2.72065731213841 2.72 319 318.869455014293 0.130544985706706 6 0.15 1.5 3 24.4784226787615 23 0.9 42 0.7 320.229357627958 21463113.54 753.339367832735 0 0 0 0 0 0 "Unambiguous" 105704648.815774 323.184828083672 657.767367212784 "C18H26O5" "O5" "CHO" 18 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.177551631512 323.18530039306 -1.46599099035826 1.47 323 322.823957017435 0.17604298256532 6 0.277777777777778 1.44444444444444 1 24.7829249185308 23 0.9 38 0.7 324.188220066161 31800693.2612331 673.8895271 0 0 0 0 0 0 "Unambiguous" 115221078.370168 323.184827444901 594.818481570715 "C18H26O5" "O5" "CHO" 18 26 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 322.177550992741 323.18530039306 -1.46797366101877 1.47 323 322.823956379377 0.176043620623147 6 0.277777777777778 1.44444444444444 1 24.7829249185308 23 0.9 38 0.7 324.188220066161 31800693.2612331 673.8895271 0 0 0 0 0 0 "Unambiguous" 3442856915.72477 325.142794730784 1317.22201130656 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.135518278624 325.14343557936 -1.97710074922869 1.98 325 324.779737381497 0.220262618503227 11 0.2 1 7 24.9335507020923 24 1 42 0.5 326.146624759578 164465323.554381 747.218204099322 0 0 0 0 0 0 "Unambiguous" 878884237.469554 325.142787940137 747.525596355179 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.135511487977 325.14343557936 -1.99805081536826 2 325 324.779730598432 0.220269401567691 11 0.2 1 7 24.9335507020923 24 1 42 0.5 326.146624759578 164465323.554381 747.218204099322 0 0 0 0 0 0 "Unambiguous" 2336092320.31721 325.14357534904 769.478021776706 "C20H20O4" "O4" "CHO" 20 20 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 324.13629889688 325.14343557936 0.43120650318936 0.43 325 324.780517128108 0.219482871892467 11 0.2 1 7 24.9335507020923 24 1 42 0.5 326.146630341604 936927223.005047 1302.46007875849 0 0 0 0 0 0 "Unambiguous" 804424221.749186 327.049528845056 269.479582266584 "C17H10O7" "O7" "CHO" 17 10 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 326.042252392896 327.04992912726 -1.22770040097608 1.23 327 326.684342419423 0.315657580577181 13 0.411764705882353 0.588235294117647 6 25.0802040519308 24 1 36 0.3 328.052647608813 72823647.2361377 269.78469340572 0 0 0 0 0 0 "Unambiguous" 105983357.391312 333.2050668 570.2353051 "C20H28O4" "O4" "CHO" 20 28 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 332.19779034784 333.20603583456 -2.91704095619051 2.92 333 332.833007045695 0.166992954304646 7 0.2 1.4 3 25.5537507217231 24 0.9 42 0.7 334.208784692161 22199332.2382048 672.6407392 0 0 0 0 0 0 "Unambiguous" 42848246.321721 413.159430682295 426.112190528636 "C23H24O7" "O7" "CHO" 23 24 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 412.152154230135 413.15947957386 -0.118625038036958 0.12 413 412.698093171 0.301906828999734 12 0.304347826086957 1.04347826086957 5 31.7040156247462 30 0.9 48 0.5 414.163090031309 20145554.1152334 154.939407514269 0 0 0 0 0 0 "Unambiguous" 705019409.013454 341.064956918603 304.185141127106 "C18H12O7" "O7" "CHO" 18 12 7 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 340.057680466443 341.06557919106 -1.82990266873085 1.83 341 340.684120740775 0.315879259225085 13 0.388888888888889 0.666666666666667 6 26.1583309799154 25 1 38 0.3 342.067916816135 30758720.190261 357.162429210341 0 0 0 0 0 0 "Unambiguous" 253218593.658228 345.168875680022 535.593197259558 "C20H24O5" "O5" "CHO" 20 24 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 344.161599227862 345.16965032926 -2.25082995817802 2.25 345 344.783457029842 0.216542970157832 9 0.25 1.2 4 26.4740287597769 25 0.9 42 0.6 346.171854414539 103371799.816372 538.3581651 0 0 0 0 0 0 "Unambiguous" 127931944.147732 349.200154850958 488.227771965414 "C20H28O5" "O5" "CHO" 20 28 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 348.192878398798 349.20095045686 -2.28495742261466 2.28 349 348.810234838442 0.189765161557887 7 0.25 1.4 2 26.7841287695923 25 0.9 42 0.7 350.203181467142 42627789.3248658 673.4855874 0 0 0 0 0 0 "Unambiguous" 376162235.47708 351.1796217 371.500322958699 "C19H26O6" "O6" "CHO" 19 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 350.17234524784 351.18021501536 -1.69435241830048 1.69 351 350.787491397117 0.212508602883247 7 0.315789473684211 1.36842105263158 1 26.9363798894769 25 0.9 40 0.7 352.1823219733 20888182.6851777 381.159490849193 0 0 0 0 0 0 "Unambiguous" 34178842.9212634 377.144779900262 553.815921058028 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.137503448102 377.14422344076 1.4794044647981 1.48 377 376.72365666977 0.276343330229565 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 378.1482868653 36667644.878644 352.986738474531 0 0 0 0 0 0 "Unambiguous" 374285549.318185 377.144777660683 353.076233078528 "C16H24O10" "O10" "CHO" 16 24 10 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 376.137501208523 377.14422344076 1.47345032394492 1.47 377 376.723654432692 0.276345567307828 5 0.625 1.5 -5 28.9336113068154 26 0.9 34 0.7 378.1482868653 36667644.878644 352.986738474531 0 0 0 0 0 0 "Unambiguous" 90207574.169114 385.185910135392 650.964570510004 "C19H28O8" "O8" "CHO" 19 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.178633683232 385.18569432376 0.561748137704588 0.56 385 384.755808107044 0.244191892956223 6 0.421052631578947 1.47368421052632 -2 29.5521859901231 27 0.9 40 0.7 386.189112428652 167001549.806457 525.051027916973 0 0 0 0 0 0 "Unambiguous" 294286363.993919 385.184893498899 471.50505955731 "C19H28O8" "O8" "CHO" 19 28 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 384.177617046739 385.18569432376 -2.08451722714316 2.08 385 384.754792605736 0.2452073942639 6 0.421052631578947 1.47368421052632 -2 29.5521859901231 27 0.9 40 0.7 386.189112428652 167001549.806457 525.051027916973 0 0 0 0 0 0 "Unambiguous" 133483308.003466 455.227015946373 749.2134551 "C23H34O9" "O9" "CHO" 23 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 454.219739494213 455.22755913746 -1.19587732491558 1.2 455 454.718705393558 0.281294606441975 7 0.391304347826087 1.47826086956522 -2 34.9400217450231 32 0.9 48 0.7 456.230946479829 45289911.11 434.71332789406 0 0 0 0 0 0 "Unambiguous" 853549588.8 387.200331561661 523.52755255507 "C19H30O8" "O8" "CHO" 19 30 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.193055109501 387.20134438756 -2.62258962353317 2.62 387 386.767980212352 0.232019787647801 5 0.421052631578947 1.57894736842105 -3 29.7072359950308 27 0.9 40 0.8 388.203210082201 99424366.9068995 533.467414394679 0 0 0 0 0 0 "Unambiguous" 83182363.2314622 387.252481711364 734.211725724678 "C24H34O4" "O4" "CHO" 24 34 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.245205259204 387.25298602596 -1.30568506520611 1.31 387 386.820072130732 0.179927869267885 8 0.166666666666667 1.41666666666667 4 29.7112084287538 28 0.9 50 0.7 388.255562975565 20011774.2235545 736.130729566873 0 0 0 0 0 0 "Unambiguous" 589502735.542176 389.180110794612 563.609580893032 "C18H28O9" "O9" "CHO" 18 28 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 388.172834342452 389.18060894606 -1.28332382871354 1.28 389 388.745548806125 0.254451193874843 5 0.5 1.55555555555556 -4 29.8594871149154 27 0.9 38 0.7 390.18345529958 160197097.432913 520.60141980722 0 0 0 0 0 0 "Unambiguous" 115509141.016288 445.280332610802 410.788733928965 "C23H40O8" "O8" "CHO" 23 40 8 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.273056158642 445.27959470656 1.66092503643426 1.66 445 444.783128613459 0.216871386540902 4 0.347826086956522 1.73913043478261 -4 34.1747937118769 31 0.9 48 0.8 446.284417179923 30135786.6299617 401.402203074025 0 0 0 0 0 0 "Unambiguous" 128542058.343768 419.226331342109 663.477503280002 "C20H34O9" "O9" "CHO" 20 34 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.219054889949 419.22755913746 -2.93577094737648 2.94 419 418.758219475338 0.241780524661635 4 0.45 1.7 -5 32.1707909757923 29 0.9 42 0.8 420.229075949963 26938940.3440825 664.1568398 0 0 0 0 0 0 "Unambiguous" 179057523.089407 445.169400353038 683.604265726792 "C20H28O11" "O11" "CHO" 20 28 11 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 444.162123900878 445.17043819066 -2.3366189194126 2.34 445 444.672320223645 0.327679776354898 7 0.55 1.4 -4 34.1663970568077 31 0.9 42 0.7 446.173110432393 41460307.9869285 683.5443921 0 0 0 0 0 0 "Unambiguous" 108101264.075496 471.257627890045 651.72075223684 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250351437885 471.25885926506 -2.61855203556216 2.62 471 470.731417412723 0.268582587277081 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 472.261372374224 55444788.958204 658.263083511565 0 0 0 0 0 0 "Unambiguous" 123319726.022436 433.258596293594 737.378214575481 "C25H36O6" "O6" "CHO" 25 36 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 432.251319841434 433.25846533436 0.302970119470214 0.3 433 432.77481587442 0.225184125579915 8 0.24 1.44 2 33.2500914524769 31 0.9 52 0.7 434.261129443117 64919075.9423223 737.4600869 0 0 0 0 0 0 "Unambiguous" 27737975.3080147 471.257622276222 305.970043386351 "C24H38O9" "O9" "CHO" 24 38 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 470.250345824062 471.25885926506 -2.63049001236666 2.63 471 470.731411805168 0.268588194831693 6 0.375 1.58333333333333 -3 36.1731986779154 33 0.9 50 0.8 472.261372374224 55444788.958204 658.263083511565 0 0 0 0 0 0 "Unambiguous" 143763866.17314 461.077505221709 217.820933392077 "C14H20O17" "O17" "CHO" 14 20 17 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 460.070228769549 461.07732566926 0.390271827519897 0.39 461 460.562661960303 0.43733803969667 5 1.21428571428571 1.42857142857143 -12 35.3900037859308 31 0.9 30 0.7 462.080871632118 21662796.869184 218.428160542263 0 0 0 0 0 0 "Unambiguous" 1392655532.3658 269.137886563028 518.818451299712 "C14H20O5" "O5" "CHO" 14 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.130610110868 269.13835020166 -1.72915219108549 1.73 269 268.837364794526 0.16263520547443 5 0.357142857142857 1.42857142857143 0 20.6254672115 19 0.9 30 0.7 270.141400334091 70367267.6481761 462.325416104228 271.144546336217 37715909.6382535 448.881715830418 0 0 0 "Unambiguous" 264040468.25271 269.1378886 751.264342873686 "C14H20O5" "O5" "CHO" 14 20 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 268.13061214784 269.13835020166 -1.72155523867608 1.72 269 268.837366829223 0.162633170776985 5 0.357142857142857 1.42857142857143 0 20.6254672115 19 0.9 30 0.7 270.141400334091 70367267.6481761 462.325416104228 271.144546336217 37715909.6382535 448.881715830418 0 0 0 "Unambiguous" 4584519619.04008 387.179885767399 670.72696114176 "C22H26O6" "O6" "CHO" 22 26 6 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 386.172609315239 387.18021501536 -0.85259273464097 0.85 387 386.747557248047 0.252442751953311 10 0.272727272727273 1.18181818181818 4 29.7056106587077 28 0.9 46 0.6 388.183711100624 1057206254.9458 670.779770938928 389.186293912598 101515761.666327 669.1106436 0 0 0 "Unambiguous" 285886200.644374 417.210994152317 594.731729053663 "C20H32O9" "O9" "CHO" 20 32 9 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 416.203717700157 417.21190907366 -2.19825365327157 2.2 417 416.745132629057 0.254867370943316 5 0.45 1.6 -4 32.0157409708846 29 0.9 42 0.8 418.214546045893 167453243.614012 624.5336148 419.218266175515 88561275.320055 521.022328918228 0 0 0 "Unambiguous" 873591445.130999 419.315042002557 1017.56678703395 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.307765550397 419.31558628116 -1.30114391322741 1.3 419 418.84683108067 0.15316891932963 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous" 2207096818.21113 419.31504119354 990.344459003458 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.30776474138 419.31558628116 -1.3030779390525 1.3 419 418.846830272557 0.153169727443242 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous" 842931105.434556 419.31504667458 1319.73410588945 "C26H42O4" "O4" "CHO" 26 42 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 418.30777022242 419.31558628116 -1.28997503370425 1.29 419 418.846835747477 0.153164252523425 6 0.153846153846154 1.61538461538462 2 32.1775622945385 30 0.9 54 0.8 420.318107423668 392919110.295159 1191.77766683947 421.3212894 58924659.4320049 991.3030829 0 0 0 "Unambiguous"