Datasets:

roman-bushuiev

/

MassSpecGym

like 4

MassSpecGymID0000382

199.0213,296.2193,376.3159,394.3289,534.3375,552.348,570.3586,728.3828

0.1654717,0.03515931,1.0,0.5566198099999999,0.036310920000000003,0.8199048999999999,0.04196599,0.27721733

CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H59NNaO14

[M+Na]+

Orbitrap

val

MassSpecGymID0000383

376.3159,552.348,728.3828

0.044023070000000004,0.13046972,1.0

CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H59NNaO14

[M+Na]+

Orbitrap

val

MassSpecGymID0000385

56.0502,57.0341,57.0705,58.0658,67.0542,69.0699,70.0651,72.0808,74.06,79.0542,81.0699,82.0651,83.0855,84.0808,85.0284,85.0648,85.1012,91.0542,93.0699,94.0651,95.0855,96.0808,97.1012,98.0964,99.0077,105.0699,107.0855,109.1012,110.0964,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,137.1325,138.1277,141.0182,147.1168,149.1325,159.0288,194.1903,208.206,220.206,238.2166,318.3129,336.3234

0.07208922000000001,0.06016426,0.15906812,0.09434808,0.4726837,1.0,0.69891495,0.03537318,0.63616334,0.24165453,0.91431889,0.1122009,0.24522407000000002,0.09482545999999999,0.15493134,0.04713609,0.16240063,0.08573656,0.36622216,0.06539074,0.84500177,0.13209742,0.11691535,0.04299943,0.04316511,0.11411576,0.28496433,0.42766293,0.06572996,0.39788156999999996,0.07367705,0.15540003,0.11608876,0.061183180000000004,0.10670237,0.03299885,0.03457756,0.10310339,0.05743272,0.04872306,0.41499252,0.052862479999999996,0.0683858,0.05887725,0.05439407,0.27129853,0.28720524999999997

CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H60NO14

[M+H]+

Orbitrap

val

MassSpecGymID0000386

57.0705,67.0542,69.0699,70.0651,74.06,81.0699,83.0855,85.1012,93.0699,95.0855,97.1012,107.0855,109.1012,111.1168,113.0233,121.1012,123.1168,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,159.0288,208.206,220.206,238.2166,318.3129,336.3234,354.334

0.05430028,0.06277532,0.27236158,0.14064285999999998,0.37062517,0.21275217999999999,0.10161579,0.08210941999999999,0.07382179,0.25902931,0.08678907000000001,0.0884128,0.18591815,0.06037986,0.03545881,0.08194661,0.09328591,0.03594477,0.07924228,0.03869316,0.04877475,0.04241434,0.06453027,0.23226468,0.04048007,0.04607899,0.055992490000000006,0.71073361,1.0,0.17425896000000002

CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H60NO14

[M+H]+

Orbitrap

val

MassSpecGymID0000387

69.0699,70.0651,74.06,81.0699,83.0855,85.1012,95.0855,97.1012,107.0855,109.1012,111.1168,121.1012,123.1168,135.1168,149.1325,159.0288,238.2166,318.3129,336.3234,354.334,494.3449,512.3555,688.3903

0.12726005,0.05237632,0.28804863,0.10703846,0.060815539999999994,0.044382000000000005,0.13811289000000002,0.05764209,0.04020601,0.10075057,0.0490361,0.04498849,0.06335487,0.05179399,0.05035025,0.15123568,0.03562342,0.56415436,1.0,0.29594475,0.03773516,0.09999474,0.05053497

CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H60NO14

[M+H]+

Orbitrap

val

MassSpecGymID0000388

74.06,318.3129,336.3234,354.334,512.3555,530.3661,670.3797,688.3903,706.4008

0.03699558,0.042200430000000004,0.12993415,0.1062189,0.08824277,0.10640363000000001,0.0607066,0.26220047,1.0

CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H60NO14

[M+H]+

Orbitrap

val

MassSpecGymID0000390

55.054741,56.04995,57.03392,57.070381,58.06551,65.924179,67.054657,69.070267,70.061272,70.065498,71.085793,72.0811,73.943863,74.060371,79.054611,81.070183,82.065277,83.085747,85.028511,85.064934,85.101433,91.054367,93.070023,93.967453,94.065712,95.085617,96.080742,97.101212,98.096519,99.080383,100.075729,105.069778,106.557114,107.085609,109.101158,111.080383,111.116386,113.023354,119.085358,121.10128,123.116707,124.111412,127.111633,129.004593,133.101044,135.116837,136.195969,137.132401,138.128098,141.018295,147.116547,148.284164,149.132355,151.148056,159.028641,161.132812,163.147903,165.164261,175.147903,177.164536,189.164062,194.189774,198.184692,203.179047,205.195389,208.205368,220.204788,222.220764,234.221207,238.215729,256.225983,281.283112,282.276642,283.597748,301.289398,318.314941,319.299103,336.325409,337.309875,354.336151,372.34491,494.34964,512.35791,530.368042,548.378967,670.379211,688.389648,706.400146

0.008861682983965434,0.00787932045016877,0.0046039911157029325,0.013812479632558272,0.00396303373666845,0.0007498087506714611,0.014219870657568605,0.05245572913458434,0.0010616805875476394,0.024584040093757316,0.0014866228414730815,0.003641879999885242,0.0007911553957118635,0.05738289912886838,0.0054542131471867995,0.03427012455128343,0.0016941998757575506,0.015837958954088516,0.0011499430175726617,0.003200061564310656,0.011631739439855904,0.0010601617311992164,0.01189180139906921,0.000719769147335985,0.0020636194920573094,0.03585699191175242,0.003810473054560189,0.00924612240193293,0.0012869776125637097,0.00095029778866329,0.0010076768062703791,0.0033462092973922416,0.0006726846005348737,0.010780336075656597,0.026588592950042622,0.0014309314420309068,0.0069597373121069225,0.005637994765345976,0.0034773372288060896,0.010277088338879128,0.011636464770717664,0.001077712960114326,0.0015806231732588126,0.0005967417831137263,0.0037951157292594683,0.009825819241581022,0.0006873668785696289,0.004731406287153969,0.0008875183929284748,0.008437415777305958,0.006120484798694999,0.0007452521816261922,0.008157439923746661,0.004065134635645769,0.03211199844199091,0.0031516269229776134,0.0032481586820107163,0.0014358255347091584,0.0012976096070026703,0.001104208565303482,0.001075012771050463,0.0028520746987053098,0.000668971840572062,0.0012888339925451156,0.0008093816718929388,0.006494460984040026,0.00800943581068367,0.001140492355849141,0.0014638399962467372,0.005788530305656339,0.0014943858850316875,0.0006947923984952522,0.0008723298294442454,0.0006829790713408514,0.0015684723224714291,0.08587850060526425,0.0009801686301822746,0.11802560150508538,0.004230689977623871,0.03382931868660779,0.005126646461376918,0.004198456470674006,0.019645900581401334,0.03320658758375438,0.004700860398369019,0.01399997401068026,0.07675422423483814,1.0

CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H60NO14

[M+H]+

Orbitrap

val

MassSpecGymID0000391

53.002628,53.039101,55.05471,55.25037,56.047009,56.04995,57.033989,57.070339,58.06559,64.807449,65.038986,66.736099,67.054619,69.070259,70.065491,71.013107,71.049507,71.085899,72.081093,74.060371,77.451103,79.05452,81.070137,82.065308,82.39109,83.049316,83.073448,83.080353,83.085716,84.081093,85.028633,85.064888,85.101418,89.165581,91.054352,92.369904,93.063339,93.070007,94.065231,95.013031,95.049187,95.085587,96.080757,97.065086,97.088913,97.101181,98.096512,99.007607,100.075928,104.278122,105.069839,107.08548,108.080658,109.101173,110.096519,111.080193,111.11676,113.02327,119.085472,121.101196,122.09655,123.116676,124.112282,127.11203,133.101379,135.116684,136.111969,136.201904,137.13266,138.127716,141.018021,147.116943,149.132492,150.12796,150.430862,151.148361,152.143692,159.028717,161.132553,163.148483,164.143631,165.163971,166.159332,175.148087,176.765717,191.17955,192.174225,194.190933,201.942871,203.178726,206.19133,208.205658,220.205429,222.221756,234.221725,236.239105,238.217041,252.231888,301.286865,318.314941,319.299988,336.325562,337.308228,354.336456,372.347382,494.349487,512.357971,515.031738,530.36853,548.38269,670.379272,688.389465,706.399902

0.003774269086488985,0.009361982173455134,0.08850781393356834,0.0013778672278821665,0.003051955845502305,0.06266067365559448,0.03204772520577719,0.0790188797359398,0.033091431358536226,0.0014241974206121203,0.006996953516224505,0.0018907825899161423,0.16895344472279042,0.2946213564677861,0.22130619770297094,0.010539206834396556,0.006373137535372372,0.009603847667785522,0.010486674962324798,0.20122771362687705,0.0014169013272688205,0.08862637545039696,0.2826699907667939,0.03249461092305431,0.0016029517075229654,0.0024551354100203816,0.010939032749609385,0.003164315682989122,0.060982572186635525,0.02590477941538593,0.05548569546179346,0.012559859885823435,0.04186863165052589,0.001582157841494561,0.027291766759947222,0.001540205304770587,0.0035127041401316872,0.09813464429538525,0.01583325216429489,0.003688904794372377,0.002232604563049738,0.2297539793805106,0.035056269295886865,0.0015547974914571867,0.0029990591687633814,0.029475122692929685,0.008688187953201398,0.01660444923068168,0.008015852951616323,0.0016678869382783337,0.03194229665696651,0.06919724368185677,0.0033985202793090454,0.10248129190465612,0.018285104332310786,0.0021198799208957558,0.012004262377731155,0.11908902437734227,0.023199388003690365,0.036444715859116815,0.002908952415973629,0.022201647238994118,0.0062651553538915356,0.0019637435233491405,0.0170637383066424,0.0228145190798313,0.0028224937098555265,0.0020655240254881723,0.00700315519556631,0.00901724176298422,0.01417886299870166,0.011306755854111694,0.014751606326150694,0.002986291005412607,0.0016649685009410137,0.0023442347912022246,0.0035353220294959166,0.12395041137198293,0.0065296387375861535,0.0031672341203264416,0.00197614688203275,0.0025645768101698785,0.0023289129951812953,0.001904645167268412,0.0016408913929081242,0.0018856753245758324,0.002128270428240551,0.008317911216028933,0.0015325444067601224,0.0016047757308587903,0.0022041497990108686,0.013218332310056242,0.010647918625211724,0.00304867260349782,0.0022191067903646333,0.0014982527680466133,0.012079776943834308,0.0022453727264005125,0.005100334051633723,0.07515122065465657,0.008032998770973077,0.11226717710135696,0.010593197925136974,0.06800542683422875,0.01674416941820587,0.010394379381532056,0.0632272153037017,0.0020319619961089936,0.09934032372036555,0.011254953591374267,0.043377463753920285,0.20748885612942977,1.0

CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H60NO14

[M+H]+

Orbitrap

val

MassSpecGymID0000392

70.064102,71.011436,71.049042,74.059158,75.061684,79.052887,81.068901,82.064377,83.047447,83.083939,84.079269,85.027985,85.06456,85.100685,86.098938,91.053268,93.069359,94.066711,95.050575,95.085197,96.083122,97.063011,97.100563,98.094475,98.991341,99.007477,99.078743,100.074966,101.059425,105.068298,107.085274,108.083176,109.063606,109.100441,110.098595,111.080513,111.115303,112.111984,113.023064,113.096085,114.026764,114.089043,119.084503,120.090973,121.100449,122.09993,123.080719,123.116623,124.114975,125.096031,125.131744,126.097015,126.127312,127.111069,133.1008,134.103394,135.116714,136.117737,137.130844,138.128525,139.109894,139.13974,140.032944,140.144348,140.963272,141.018066,141.127731,142.021393,143.020279,145.102066,147.116104,148.123215,149.131332,150.130753,151.111465,151.147797,152.145889,153.123505,153.15126,155.145309,159.028763,160.032166,161.058929,161.132324,162.131287,163.148087,164.147186,165.164001,166.162506,169.157761,170.154892,175.147949,177.038956,177.163025,178.167938,179.18074,180.176971,182.189697,189.165054,190.167068,191.178894,192.176208,193.194748,194.190033,195.19133,196.06015,196.210495,203.180176,204.181946,205.196869,206.190552,208.206573,209.202194,210.182892,210.220444,211.225433,212.20079,217.198257,219.210266,220.20636,221.19043,221.210312,222.189667,222.222061,223.227081,224.202087,225.086487,226.217514,227.22049,231.212265,234.221344,235.215027,236.233475,238.216736,239.215271,240.234238,244.230484,245.228516,247.240799,248.237747,249.218948,250.251602,252.233505,253.219498,254.245834,256.227051,257.231049,259.246124,261.244843,262.251709,263.243225,267.255005,268.265747,274.23349,276.26535,281.283325,282.278381,283.263245,301.290009,302.292511,306.31958,307.313232,308.331696,309.337219,318.316193,319.319122,320.274292,320.319244,327.159058,336.218781,336.326752,337.328949,338.33197,354.337494,355.342133,356.341431,372.348755,373.350891,439.315094,440.320862,476.340881,477.323608,494.276184,494.349182,495.347015,512.360474,513.362061,514.378052,530.371521,531.374084,532.378479,548.382141,549.388184,652.379639,670.383118,671.294922,671.38562,672.391785,688.227722,688.393982,689.3974,690.400513,705.411926,705.989258,706.080994,706.18219,706.40448,706.740967,707.100708,707.217407,707.272522,707.407654,707.587952,708.411011,709.41864

0.03372037644470381,0.0010128857853889549,0.001082200265183784,0.0629688509671606,0.0012744920478404067,0.008469782240735897,0.06461674682550862,0.006260662691145858,0.0015629297218253408,0.020662422831742456,0.008442950829202414,0.00804047965620018,0.004478609775130412,0.020606524057714366,0.001077728363261537,0.005889494831599353,0.02779734234868761,0.0036021169983699915,0.0021107377073006036,0.09146828191764098,0.017668484494798062,0.002620534526436766,0.01943488575408564,0.0022650183236181264,0.001077728363261537,0.005440068688413526,0.002730096123531819,0.005205293837495556,0.0010844362161449076,0.008214883831167814,0.03529224997037365,0.003758633565648638,0.001240952783423554,0.07787817197593222,0.013411233864818876,0.004313149404007272,0.014106614613728292,0.0012722560968792833,0.0718008572635985,0.002461782008196996,0.0024550741553136255,0.0017596934064042107,0.012145685620822964,0.002030243472700157,0.03039551736551314,0.004789406958726581,0.001985524453477686,0.04021357803580652,0.008740332307031843,0.002551220046641937,0.002173344334212062,0.0010553688536503018,0.0014578400266525354,0.005536214579741837,0.01353421116768067,0.0030207697484778764,0.030444708286657858,0.005046541319255786,0.01576345427592082,0.0066631338641480915,0.002727860172570695,0.00123200897957906,0.0012834358516849009,0.002526624586069578,0.0011694023526676012,0.11081596558424281,0.0016054127900866878,0.006347864778629675,0.001683671073726011,0.0014041772035855709,0.016631003248836748,0.0015562218689419705,0.02889072236867701,0.006305381710368328,0.0028508374754324887,0.014247479524279074,0.005326035189396226,0.0020436591784668977,0.0014198288603134357,0.0010285374421168194,0.15408161668198292,0.007184110438089872,0.0015987049372033172,0.009652600299170238,0.0011224473824840073,0.014240771671395702,0.002747983731220807,0.007177402585206502,0.00465524990105917,0.002066018688078133,0.0015383342612529823,0.0044003514914910885,0.0016702553679592699,0.007148335222711895,0.0012476606363069245,0.002477433664924861,0.0021711083832509385,0.0010911440690282782,0.004071666700205931,0.001147042843056366,0.00715727902655639,0.001683671073726011,0.0015539859179808469,0.01801729284473333,0.002971578827333159,0.0011828180584343424,0.001726154141987358,0.009927622267388431,0.0015003230949138823,0.0026250064283590132,0.005024181809644551,0.03440681338976873,0.0031325672965340523,0.0010240655401945725,0.002714444466803954,0.0010978519219116485,0.0032577805503569697,0.002168872432289815,0.0025020291254972196,0.04113926173371166,0.0031146796888450643,0.002812826309093389,0.0009592229623219903,0.006238303181534623,0.0022046476476677915,0.0022739621274626204,0.0010106498344278313,0.0069806389006276314,0.00119399781323996,0.0016076487410478114,0.007309323691912789,0.0014354805170413002,0.004080610504050425,0.034279364184984694,0.007255660868845825,0.003172814413834276,0.0013639300862853475,0.0020414232275057743,0.0015942330352810702,0.003995644367527732,0.0014533681247302884,0.0026607816437369896,0.007067840988111449,0.001077728363261537,0.0013259189199462478,0.009708499073198327,0.002727860172570695,0.0015271545064473647,0.001254368489190295,0.004239363022290195,0.0013594581843631005,0.0010956159709505251,0.0011805821074732188,0.002238186912084644,0.001954221140021957,0.00374074595795965,0.004165576640573119,0.0037742852223765027,0.006338920974785181,0.001151514744978613,0.0014846714381860178,0.001417592909352312,0.0020861422467282446,0.0010419531478835606,0.4344765750597558,0.09483115216317076,0.0009771105700109785,0.006815178529504491,0.0009704027171276079,0.0029849945330999,0.580906767552774,0.11708333612827203,0.011595641684386577,0.15213410339484434,0.029648709744497882,0.0024707258120414905,0.02055062528368628,0.003727330252192909,0.0017552215044819638,0.0009592229623219903,0.0013505143805186066,0.0014533681247302884,0.0009458072565552493,0.0193834588819798,0.005437832737452402,0.05398256405440516,0.012176988934278694,0.0014466602718469178,0.05488365229173794,0.014204996456017726,0.001614356593931182,0.005634596422031272,0.0012521325382291715,0.0022046476476677915,0.04260380961324756,0.0009994700796222137,0.011935506230477353,0.002560163850486431,0.0012431887343846775,0.1865990515096023,0.0472367000046955,0.009753218092420798,0.001773109112170952,0.0013684019882075945,0.0020928500996116152,0.00262277047739789,1.0,0.0009614589132831138,0.0012342449305401833,0.0010106498344278313,0.002215827402473409,0.2807504745805915,0.0009681667661664844,0.051355321675085025,0.001189525911317713

CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O

UXDPXZQHTDAXOZ

C34H59NO14

C34H60NO14

[M+H]+

QTOF

val

MassSpecGymID0000393

95.0855,109.0648,109.1012,119.0855,121.1012,123.1168,125.0597,133.1012,135.1168,137.0961,151.1481,155.0703,161.1325,163.1118,167.1067,175.1481,179.1067,179.1431,181.1223,197.1172,217.1587,235.1693,253.1798

0.04004004004004004,0.037037037037037035,0.03303303303303303,0.031031031031031032,0.06506506506506507,0.04504504504504504,0.03903903903903904,0.035035035035035036,0.036036036036036036,0.04804804804804805,0.03303303303303303,0.06506506506506507,0.04704704704704705,0.05205205205205205,0.03303303303303303,0.08608608608608609,0.11411411411411411,0.07607607607607608,0.07007007007007007,0.03403403403403404,0.06906906906906907,0.17717717717717718,1.0

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000394

95.0855,109.0648,109.1012,119.0855,121.1012,123.1168,125.0597,133.1012,135.1168,137.0961,151.1481,155.0703,161.1325,163.1118,167.1067,175.1481,179.1067,179.1431,181.1223,197.1172,217.1587,235.1693,253.1798

0.043043043043043044,0.035035035035035036,0.036036036036036036,0.03203203203203203,0.06306306306306306,0.044044044044044044,0.03903903903903904,0.044044044044044044,0.031031031031031032,0.04804804804804805,0.036036036036036036,0.07007007007007007,0.05205205205205205,0.05305305305305305,0.037037037037037035,0.08408408408408409,0.13113113113113112,0.07207207207207207,0.06706706706706707,0.031031031031031032,0.06506506506506507,0.17717717717717718,1.0

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000395

57.0341,57.0705,67.0542,69.0335,69.0699,71.0491,79.0542,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,97.1012,99.0441,99.0804,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.0804,135.1168,137.0961,137.1325,139.1118,141.091,143.0855,145.1012,147.0804,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,157.1012,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,180.1145,181.1223,189.1638,193.1223,193.1587,197.1172,199.1481,217.1587,235.1693,253.1798

0.07007007007007007,0.08408408408408409,0.18218218218218218,0.06506506506506507,0.22422422422422422,0.07607607607607608,0.07207207207207207,0.28928928928928926,0.1891891891891892,0.2802802802802803,0.09009009009009009,0.13313313313313313,0.08208208208208208,0.3213213213213213,0.20520520520520522,0.6236236236236237,0.13913913913913914,0.035035035035035036,0.08608608608608609,0.03203203203203203,0.062062062062062065,0.2502502502502503,0.5295295295295295,0.37737737737737737,0.47647647647647645,0.0970970970970971,0.07407407407407407,0.6816816816816816,0.056056056056056056,1.0,0.2042042042042042,0.38238238238238237,0.41041041041041043,0.1001001001001001,0.06306306306306306,0.6806806806806807,0.044044044044044044,0.46046046046046046,0.3793793793793794,0.07307307307307308,0.06306306306306306,0.04904904904904905,0.04004004004004004,0.13713713713713713,0.037037037037037035,0.2702702702702703,0.11611611611611612,0.055055055055055056,0.14614614614614616,0.13213213213213212,0.05805805805805806,0.05205205205205205,0.2872872872872873,0.0890890890890891,0.036036036036036036,0.06306306306306306,0.21621621621621623,0.4134134134134134,0.3163163163163163,0.08808808808808809,0.16116116116116116,0.06006006006006006,0.06306306306306306,0.6196196196196196,0.04504504504504504,0.6036036036036037,0.18018018018018017,0.04004004004004004,0.24024024024024024,0.13713713713713713,0.04904904904904905,0.06506506506506507,0.06406406406406406,0.05005005005005005,0.15715715715715717,0.25725725725725723,0.6276276276276276

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000396

57.0341,57.0705,67.0542,69.0335,69.0699,71.0491,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,99.0441,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.1168,137.0961,137.1325,139.1118,141.091,145.1012,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,181.1223,189.1638,193.1223,193.1587,197.1172,199.1481,217.1587,235.1693,253.1798

0.03403403403403404,0.037037037037037035,0.1011011011011011,0.036036036036036036,0.12012012012012012,0.042042042042042045,0.14514514514514515,0.12012012012012012,0.19119119119119118,0.05005005005005005,0.07807807807807808,0.03803803803803804,0.17117117117117117,0.12212212212212212,0.33233233233233234,0.07107107107107107,0.05405405405405406,0.05105105105105105,0.13013013013013014,0.2732732732732733,0.25825825825825827,0.2862862862862863,0.05105105105105105,0.043043043043043044,0.33133133133133136,0.031031031031031032,0.5565565565565566,0.13013013013013014,0.26426426426426425,0.26226226226226224,0.05905905905905906,0.04504504504504504,0.38238238238238237,0.3023023023023023,0.2832832832832833,0.05905905905905906,0.04604604604604605,0.035035035035035036,0.09009009009009009,0.18018018018018017,0.07507507507507508,0.04704704704704705,0.0980980980980981,0.13313313313313313,0.056056056056056056,0.04504504504504504,0.25925925925925924,0.08408408408408409,0.04704704704704705,0.14114114114114115,0.28428428428428426,0.23623623623623624,0.07107107107107107,0.14414414414414414,0.04904904904904905,0.056056056056056056,0.4344344344344344,0.03803803803803804,0.5435435435435435,0.1921921921921922,0.24924924924924924,0.12412412412412413,0.03803803803803804,0.05905905905905906,0.08608608608608609,0.04604604604604605,0.15815815815815815,0.32732732732732733,1.0

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000397

55.055,57.0342,57.0705,67.0542,69.0335,69.0699,71.0491,79.0542,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,99.0441,99.0804,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.0804,135.1168,137.0961,137.1325,139.1118,143.0855,145.1012,147.0804,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,157.1012,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,180.1145,181.1223,189.1638,193.1223,193.1587,199.1481,217.1587,235.1693,253.1798

0.036036036036036036,0.09009009009009009,0.08808808808808809,0.2222222222222222,0.06906906906906907,0.24124124124124124,0.08708708708708708,0.08208208208208208,0.3353353353353353,0.18518518518518517,0.25125125125125125,0.08708708708708708,0.13413413413413414,0.1021021021021021,0.3833833833833834,0.21121121121121122,0.6056056056056056,0.15715715715715717,0.07007007007007007,0.03403403403403404,0.037037037037037035,0.3023023023023023,0.5895895895895896,0.35235235235235235,0.4924924924924925,0.08108108108108109,0.08608608608608609,0.7307307307307307,0.05305305305305305,1.0,0.1961961961961962,0.3213213213213213,0.3253253253253253,0.1031031031031031,0.03903903903903904,0.7077077077077077,0.036036036036036036,0.47147147147147145,0.2872872872872873,0.06706706706706707,0.04804804804804805,0.035035035035035036,0.13513513513513514,0.04004004004004004,0.26126126126126126,0.07807807807807808,0.04004004004004004,0.1021021021021021,0.08808808808808809,0.03203203203203203,0.04704704704704705,0.16816816816816818,0.06806806806806807,0.03403403403403404,0.062062062062062065,0.16216216216216217,0.3533533533533533,0.25425425425425424,0.05305305305305305,0.10810810810810811,0.056056056056056056,0.05205205205205205,0.43043043043043044,0.03203203203203203,0.3813813813813814,0.1031031031031031,0.03303303303303303,0.15215215215215216,0.0940940940940941,0.03303303303303303,0.04004004004004004,0.035035035035035036,0.0960960960960961,0.12612612612612611,0.25125125125125125

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000398

55.055,57.0342,57.0705,67.0542,69.0335,69.0699,71.0491,79.0542,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,99.0441,99.0804,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.0804,135.1168,137.0961,137.1325,139.1118,143.0855,145.1012,147.0804,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,157.1012,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,180.1145,181.1223,189.1638,193.1223,193.1587,199.1481,217.1587,235.1693,253.1798

0.03741588,0.09151578,0.08953694000000001,0.2237341,0.07033762,0.24293788,0.08809514,0.08380482,0.33625655000000004,0.18603942,0.25267786000000003,0.08857044,0.13541675,0.10376479,0.38453444,0.2129918,0.60682205,0.15866938,0.07161074,0.03531608,0.03854883,0.30383181,0.59086222,0.35360869,0.49328347,0.0828102,0.08772639,0.73135025,0.05495147,1.0,0.19702449000000002,0.32216037,0.32663201000000003,0.10472201,0.04070421,0.7087061699999999,0.03764174,0.47269276,0.28843067,0.0684682,0.04925532,0.03646451,0.13618944,0.041233639999999995,0.26204959,0.07997149,0.041586559999999995,0.10307563,0.08947993,0.03313556,0.04853664,0.16904617,0.06972375,0.03549177,0.06306177,0.1634891,0.35408231,0.25503791,0.054806679999999997,0.10911206999999999,0.05774288,0.05362835,0.43186115,0.03301382,0.38244096,0.10440495999999999,0.03469653,0.15374980000000002,0.09539936,0.03478583,0.04116158,0.03687007,0.09722338000000001,0.1275918,0.2521534

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000399

57.0341,57.0705,67.0542,69.0335,69.0699,71.0491,79.0542,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,97.1012,99.0441,99.0804,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.0804,135.1168,137.0961,137.1325,139.1118,141.091,143.0855,145.1012,147.0804,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,157.1012,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,180.1145,181.1223,189.1638,193.1223,193.1587,197.1172,199.1481,217.1587,235.1693,253.1798

0.07183307,0.08525491,0.18393472,0.06669744,0.22515976999999998,0.07749789,0.07308497,0.29008732,0.1902834,0.28178081,0.09115631,0.13410403,0.08313977,0.32218654,0.20660572,0.62418392,0.14083964999999998,0.036531259999999996,0.08759478,0.0332891,0.06377421,0.2517559,0.53086439,0.37830895,0.47727388,0.09889675,0.07550527,0.68238473,0.05715992,1.0,0.20535944,0.38319769000000004,0.41148384,0.10107419999999999,0.06418686,0.6817519799999999,0.04519094,0.46176818,0.38001071000000003,0.07413625,0.06454133,0.050466290000000004,0.04161552,0.13876173,0.038943439999999996,0.27194606,0.1176113,0.05626628,0.14780637,0.13311437,0.05914376,0.05312062,0.28862097999999997,0.09039016999999999,0.03713129,0.06433574,0.21734411,0.41468434000000004,0.31738599,0.08961429000000001,0.16245503,0.06117282,0.06435973,0.62051254,0.04653616000000001,0.6044564,0.18144048000000002,0.041593450000000004,0.24153975,0.13855951,0.05034276,0.0660004,0.06507355,0.05193288,0.15899362,0.25832165,0.62848735

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000400

57.0341,57.0705,67.0542,69.0335,69.0699,71.0491,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,99.0441,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.1168,137.0961,137.1325,139.1118,141.091,145.1012,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,181.1223,189.1638,193.1223,193.1587,197.1172,199.1481,217.1587,235.1693,253.1798

0.03526964,0.038895149999999996,0.10261725000000001,0.03764785,0.121643,0.04328858,0.14679255,0.12127401,0.19295279,0.05190119,0.07984546,0.039664950000000004,0.17272534,0.12306529,0.33390942,0.07267258,0.055081559999999995,0.05202585,0.13115622,0.2740541,0.259402,0.28723745,0.052878930000000005,0.044898499999999994,0.33291916,0.032029999999999996,0.55747511,0.13144589,0.26529503,0.26389913,0.06048859,0.04645151,0.38373249000000004,0.30354714,0.28450097,0.060427419999999996,0.04706276,0.03636991,0.09193379,0.18113035,0.07658447,0.0487169,0.09945074999999999,0.13435421,0.05749746,0.0463511,0.26025391,0.085214,0.048522230000000006,0.14222709,0.2854713,0.23779857,0.07207178,0.14544088,0.0505593,0.057143980000000004,0.43591705,0.03964346,0.54475805,0.19373357,0.25095057,0.12575387,0.03906772,0.06017303,0.08706651000000001,0.04796132,0.15917134,0.32837890000000003,1.0

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000401

95.0855,109.0648,109.1012,119.0855,121.1012,123.1168,125.0597,133.1012,135.1168,137.0961,151.1481,155.0703,161.1325,163.1118,167.1067,175.1481,179.1067,179.1431,181.1223,197.1172,217.1587,235.1693,253.1798

0.04409455,0.036717719999999995,0.03786354,0.0337724,0.06432713,0.045137729999999994,0.04028417,0.04530038,0.03280282,0.049024599999999995,0.03748705,0.07185267,0.05346882,0.05458754,0.03866046,0.08576940999999999,0.13288434999999998,0.07362301,0.06836036,0.032863090000000005,0.06673351,0.17842938,1.0

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000402

95.0855,109.0648,109.1012,119.0855,121.1012,123.1168,125.0597,133.1012,135.1168,137.0961,151.1481,155.0703,161.1325,163.1118,167.1067,175.1481,179.1067,179.1431,181.1223,197.1172,217.1587,235.1693,253.1798

0.041012969999999996,0.038062269999999995,0.034935589999999996,0.03255504,0.06607186999999999,0.04608063,0.040610600000000004,0.03663654,0.0377175,0.04922414,0.03448164,0.066498,0.04854148999999999,0.053692529999999995,0.03472115,0.08731866,0.11593944,0.07704533,0.07165041999999999,0.03501818,0.07055666000000001,0.17865193000000001,1.0

C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O

NGQXJSTYWWTPOG

C15H24O3

C15H25O3

[M+H]+

Orbitrap

train

MassSpecGymID0000423

120.0444,146.0236,177.0658,208.0757,210.0913,236.0706,239.1179,264.0655,295.1077

0.22022022022022023,0.5115115115115115,1.0,0.04104104104104104,0.03203203203203203,0.10710710710710711,0.035035035035035036,0.037037037037037035,0.12012012012012012

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000424

120.0444,132.0444,146.0236,177.0658,208.0757,236.0706

0.16016016016016016,0.03803803803803804,1.0,0.4084084084084084,0.06406406406406406,0.09309309309309309

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000425

120.0444,146.0236,177.0658,208.0757,236.0706

0.0990990990990991,1.0,0.08708708708708708,0.05805805805805806,0.06106106106106106

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000426

90.0338,120.0444,146.0236,208.0757,236.0706

0.1061061061061061,0.07607607607607608,1.0,0.04004004004004004,0.03203203203203203

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000427

120.0444,146.0236,177.0658,210.0913,236.0706,239.1179,264.0655,295.1077

0.1841841841841842,0.31431431431431434,1.0,0.037037037037037035,0.0940940940940941,0.04604604604604605,0.04804804804804805,0.26926926926926925

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000428

90.0338,120.0444,146.0236,208.0757,236.0706

0.10756705999999999,0.07750941,1.0,0.041728249999999995,0.03367733

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000429

120.0444,146.0236,177.0658,208.0757,236.0706

0.10028816000000002,1.0,0.08834412,0.05901738,0.06222934

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000430

120.0444,132.0444,146.0236,177.0658,208.0757,236.0706

0.16132453000000002,0.03930973,1.0,0.40991215,0.06510899,0.09488099

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000431

120.0444,146.0236,177.0658,208.0757,210.0913,236.0706,239.1179,264.0655,295.1077

0.22138867,0.5128093100000001,1.0,0.04217963,0.03370031,0.10804232000000001,0.03629113,0.03855983,0.12106018

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000432

120.0444,146.0236,177.0658,210.0913,236.0706,239.1179,264.0655,295.1077

0.18534037,0.31519129,1.0,0.03852439,0.09556637,0.04750439,0.04937189,0.27044661999999997

CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4

APLKWZASYUZSBL

C17H14N2O3

C17H15N2O3

[M+H]+

Orbitrap

train

MassSpecGymID0000433

100.1121,200.1645,210.1489,228.1594,328.2119

1.0,0.3913913913913914,0.8618618618618619,0.44144144144144143,0.1881881881881882

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000434

83.0491,100.1121,122.094,123.0417,141.0522,168.0992,182.154,210.1489,232.1305,250.1411,268.1516,350.1922,368.2041

0.1011011011011011,0.7697697697697697,0.035035035035035036,0.08808808808808809,0.10710710710710711,0.05805805805805806,0.3433433433433433,0.34134134134134136,1.0,0.2062062062062062,0.04104104104104104,0.6026026026026026,0.03303303303303303

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H63N3NaO9

[M+Na]+

Orbitrap

train

MassSpecGymID0000435

210.1489,232.1305,350.1935,368.2041,477.2932,577.3459,704.4457

0.03303303303303303,0.06906906906906907,0.2902902902902903,0.03803803803803804,0.03903903903903904,0.19019019019019018,1.0

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H63N3NaO9

[M+Na]+

Orbitrap

train

MassSpecGymID0000436

100.1121,200.1645,210.1489,228.1594,328.2119

0.47147147147147145,0.2912912912912913,1.0,0.4924924924924925,0.24424424424424424

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000438

210.1489,228.1594,555.364,682.4637

0.34634634634634637,0.0940940940940941,0.036036036036036036,1.0

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000439

98.0964,100.1121,166.0863,200.1645,210.1489,228.1594

0.03203203203203203,1.0,0.042042042042042045,0.08608608608608609,0.1011011011011011,0.031031031031031032

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000440

100.1121,200.1645,210.1489,228.1594,328.2119,455.3089,555.364

0.042042042042042045,0.05105105105105105,1.0,0.45245245245245247,0.05005005005005005,0.06606606606606606,0.14414414414414414

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000441

182.621506,183.495865,193.322952,197.691162,201.651062,205.081863,208.87941,210.148193,211.15094,222.906708,224.271271,227.846817,232.123688,232.130157,232.138016,233.133408,234.14537,237.346024,250.130142,250.132675,250.14064,251.1436,251.714981,268.151031,273.546844,276.330322,276.569977,276.642883,277.086548,277.186493,277.229492,277.422211,277.643524,277.665344,277.729004,277.748932,277.818481,277.867615,278.163788,283.796509,294.216675,306.203278,309.782318,310.200043,315.5159,322.161621,336.177307,344.692291,350.15506,350.164429,350.174957,350.192749,350.205444,350.217285,350.225555,351.184296,351.195984,351.210876,352.207794,355.292603,359.578888,363.224335,367.650177,368.189575,368.203125,368.218414,368.81488,369.206421,375.704132,381.235107,393.231781,395.250183,411.305573,426.33371,433.302277,449.26123,449.29718,451.313934,459.282227,474.277679,477.232971,477.245758,477.291962,478.27655,478.295288,479.307526,489.235748,490.877808,493.286896,495.302246,496.305695,505.681213,509.080719,530.719543,533.354492,534.359741,561.313538,577.128357,577.148804,577.253174,577.264587,577.284363,577.305176,577.317932,577.343994,577.374512,577.396179,577.413818,577.433167,577.446655,577.465088,577.478638,577.494324,577.635681,577.766052,578.311157,578.321533,578.346924,578.376953,578.402344,578.862122,578.878662,579.359314,585.459351,590.374756,591.37854,612.420593,646.364868,647.368713,660.381348,660.453674,661.457153,672.906433,676.448425,679.408691,682.802734

0.00056604,0.0005569700000000001,0.00049691,0.00052293,0.00057498,0.00052008,0.0005364300000000001,0.00809904,0.0010594,0.00055618,0.00050827,0.00064572,0.00226634,0.09475847999999999,0.00153922,0.010987370000000002,0.00067862,0.00051397,0.00066355,0.0007679,0.02633807,0.0023395,0.0006135299999999999,0.00451607,0.00123878,0.00052075,0.0006397,0.00052089,0.00055392,0.00058173,0.00078206,0.0013150100000000001,0.00066427,0.00082595,0.00065928,0.00050373,0.0007216799999999999,0.0006429799999999999,0.00060972,0.001477,0.0005091,0.00138327,0.00064223,0.00157346,0.00054662,0.00233984,0.0017405399999999998,0.00061423,0.00174063,0.0045357999999999996,0.00511585,0.78961963,0.01115319,0.0039088099999999995,0.0030736799999999996,0.00332528,0.12992372,0.0014233599999999998,0.00559858,0.0006930899999999999,0.00054629,0.00082717,0.00054517,0.0014530100000000002,0.09432226,0.00114792,0.00056902,0.017346010000000002,0.0005399199999999999,0.00190226,0.00060128,0.00122806,0.0006329,0.00060471,0.00315954,0.00075026,0.00166554,0.00072504,0.00103616,0.00055851,0.00068762,0.00110016,0.20653172,0.0009707,0.04758275,0.00114351,0.0005430999999999999,0.00066426,0.00164659,0.018674299999999998,0.0040290199999999995,0.00058322,0.00052155,0.00057723,0.00316678,0.0009933,0.00073171,0.0012915499999999998,0.00128905,0.00123143,0.0018009,0.00467003,0.00497154,0.01518462,1.0,0.01182551,0.00486207,0.00289829,0.00111827,0.00140073,0.00062839,0.0008822099999999999,0.0008357000000000001,0.00067928,0.00070524,0.00169732,0.00416035,0.27836518,0.00299257,0.00127979,0.00069953,0.00055776,0.00455652,0.0005565500000000001,0.01599215,0.00521938,0.0005401000000000001,0.00156926,0.00075185,0.0008931,0.01144095,0.005213799999999999,0.00052769,0.0014154900000000002,0.00116287,0.00067442

CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H63N3NaO9

[M+Na]+

train

MassSpecGymID0000442

83.0491,100.1121,122.094,123.0417,141.0522,168.0992,182.154,210.1489,232.1305,250.1411,268.1516,350.1922,368.2041

0.10285541000000001,0.77000787,0.03609861,0.08953763,0.10801801,0.059151709999999996,0.34424135,0.34237096,1.0,0.20740849,0.04281645,0.60330238,0.03484356

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H63N3NaO9

[M+Na]+

Orbitrap

train

MassSpecGymID0000443

210.1489,232.1305,350.1935,368.2041,477.2932,577.3459,704.4457

0.034578410000000004,0.07052043000000001,0.29148928,0.03912695,0.04060565000000001,0.19191841,1.0

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H63N3NaO9

[M+Na]+

Orbitrap

train

MassSpecGymID0000446

98.0964,100.1121,166.0863,200.1645,210.1489,228.1594

0.033860169999999995,1.0,0.04353084,0.08756762,0.102455,0.03231196

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000447

100.1121,200.1645,210.1489,228.1594,328.2119

1.0,0.39236319000000003,0.86276343,0.44254955,0.1893889

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000448

100.1121,200.1645,210.1489,228.1594,328.2119

0.47223619,0.29274833,1.0,0.49382838999999995,0.24574090999999998

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000449

100.1121,200.1645,210.1489,228.1594,328.2119,455.3089,555.364

0.04345076,0.05242724,1.0,0.45339571999999995,0.05138053,0.06747565,0.14508692

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000450

210.1489,228.1594,555.364,682.4637

0.34704763,0.09596757,0.03719397,1.0

CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)[C@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H64N3O9

[M+H]+

Orbitrap

train

MassSpecGymID0000451

182.621506,183.495865,193.322952,197.691162,201.651062,205.081863,208.87941,210.148193,211.15094,222.906708,224.271271,227.846817,232.123688,232.130157,232.138016,233.133408,234.14537,237.346024,250.130142,250.132675,250.14064,251.1436,251.714981,268.151031,273.546844,276.330322,276.569977,276.642883,277.086548,277.186493,277.229492,277.422211,277.643524,277.665344,277.729004,277.748932,277.818481,277.867615,278.163788,283.796509,294.216675,306.203278,309.782318,310.200043,315.5159,322.161621,336.177307,344.692291,350.15506,350.164429,350.174957,350.192749,350.205444,350.217285,350.225555,351.184296,351.195984,351.210876,352.207794,355.292603,359.578888,363.224335,367.650177,368.189575,368.203125,368.218414,368.81488,369.206421,375.704132,381.235107,393.231781,395.250183,411.305573,426.33371,433.302277,449.26123,449.29718,451.313934,459.282227,474.277679,477.232971,477.245758,477.291962,478.27655,478.295288,479.307526,489.235748,490.877808,493.286896,495.302246,496.305695,505.681213,509.080719,530.719543,533.354492,534.359741,561.313538,577.128357,577.148804,577.253174,577.264587,577.284363,577.305176,577.317932,577.343994,577.374512,577.396179,577.413818,577.433167,577.446655,577.465088,577.478638,577.494324,577.635681,577.766052,578.311157,578.321533,578.346924,578.376953,578.402344,578.862122,578.878662,579.359314,585.459351,590.374756,591.37854,612.420593,646.364868,647.368713,660.381348,660.453674,661.457153,672.906433,676.448425,679.408691,682.802734

0.0005660448058705372,0.0005569689071842786,0.0004969138084317701,0.0005229266906267156,0.0005749795864047862,0.000520077019032319,0.0005364261742395127,0.008099038566509125,0.001059401782797072,0.0005561835481654809,0.0005082654938172745,0.0006457234224192479,0.002266338118561074,0.09475847951810841,0.0015392224422354282,0.01098737497992158,0.0006786216454761506,0.0005139658244478644,0.00066355254763315,0.0007679042650251424,0.02633807123549565,0.002339503042520084,0.0006135304422154391,0.004516072964440911,0.0012387757358934082,0.0005207504245916437,0.0006396979212202539,0.0005208857331496549,0.0005539226344885256,0.0005817266557884269,0.0007820602478706167,0.0013150144706210187,0.0006642659241796047,0.0008259534970717038,0.0006592792023507278,0.0005037256562103414,0.0007216828254613634,0.0006429837290437818,0.0006097236180276722,0.0014770031618602597,0.0005091016879436438,0.001383270755493515,0.0006422334607960978,0.0015734646296183042,0.0005466209684615921,0.0023398420981930496,0.0017405386917984625,0.0006142270867456731,0.0017406258377311516,0.004535801870678083,0.005115846494028351,0.789619629662328,0.011153187401437269,0.003908808139309369,0.0030736762599669273,0.0033252844185753757,0.12992371925860124,0.0014233552052662927,0.005598577710919781,0.0006930908308432127,0.0005462941132096844,0.0008271713322766037,0.0005451694079608822,0.0014530052675064185,0.0943222647005561,0.0011479230955485282,0.0005690248477431142,0.01734600685153011,0.000539924327619838,0.0019022567658026977,0.0006012766223184452,0.001228060041434719,0.0006328998425375981,0.0006047080219443144,0.0031595428757246378,0.0007502605862351161,0.0016655384748920404,0.0007250395119498423,0.0010361628713793701,0.0005585068002483418,0.0006876176024261156,0.0011001572560849805,0.20653172402173775,0.0009707014722746476,0.047582745695008394,0.0011435070052564409,0.0005430989371704313,0.0006642643555047471,0.001646586445359452,0.01867429655034311,0.004029023028132632,0.0005832223120677785,0.0005215538519272784,0.0005772299844631702,0.0031667797050548593,0.0009932997449237592,0.0007317122166979632,0.0012915543247666204,0.0012890473110623703,0.0012314294512755359,0.0018008956059018537,0.0046700335412525554,0.0049715435439344376,0.015184620769521637,1.0,0.0118255076999995,0.00486207386312122,0.0028982873152220237,0.0011182704769537818,0.001400733286961604,0.0006283871364378278,0.0008822137396832619,0.0008356993155846848,0.000679275239852337,0.0007052444328343256,0.0016973225663825268,0.004160350764336349,0.27836518474644556,0.002992572459119148,0.0012797893935020406,0.0006995274864341275,0.0005577644912646085,0.004556517036256331,0.0005565502000940919,0.015992152491044728,0.005219383280786374,0.0005400960631305962,0.0015692553656080888,0.0007518471648557816,0.0008930970447422145,0.011440949264243423,0.005213799899958903,0.0005276931075158611,0.001415486161298897,0.0011628724548595486,0.0006744153443862405

CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)CC)C)C(C)C)C(C)CC)C)C(C)C

TWHBYJSVDCWICV

C36H63N3O9

C36H63N3NaO9

[M+Na]+

Orbitrap

train

MassSpecGymID0000452

290.1248,362.1665,541.2421,584.2843

1.0,0.08508508508508508,0.08208208208208208,0.4024024024024024

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000453

544.2918,562.3024

1.0,0.5215215215215215

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000454

70.0651,83.0491,139.123,153.0645,154.0651,167.073,167.1165,168.0808,178.0651,180.0808,181.0886,182.0964,191.073,192.0808,194.0964,195.1115,197.1271,207.0665,207.089,208.0743,208.0968,209.0822,220.0968,221.1073,223.123,224.1308,225.1009,249.1386,259.1203,261.1386,268.1418,277.1309,305.1271

0.04104104104104104,0.15515515515515516,0.22622622622622623,0.1961961961961962,0.05305305305305305,0.09309309309309309,0.3303303303303303,0.05005005005005005,0.037037037037037035,0.2682682682682683,0.07807807807807808,0.06006006006006006,0.21121121121121122,0.5055055055055055,0.1031031031031031,0.13513513513513514,0.037037037037037035,0.08208208208208208,0.05405405405405406,0.6276276276276276,0.15515515515515516,0.042042042042042045,0.031031031031031032,0.5005005005005005,1.0,0.07507507507507508,0.043043043043043044,0.06306306306306306,0.03203203203203203,0.04504504504504504,0.03303303303303303,0.22422422422422422,0.07007007007007007

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000455

70.0651,72.0808,114.055,138.0523,140.0679,154.0651,167.073,168.0808,180.0808,181.0886,189.0996,190.0651,191.073,191.1152,192.0808,194.06,194.0964,206.0788,207.0679,208.0743,210.0913,220.0743,221.1073,223.123,236.0944,237.1196,247.0828,249.1022,251.1165,263.0989,277.1322,290.1248,302.1641,305.1247,317.1244,326.1248,327.109,334.1716,344.1367,345.1196,346.1373,382.189,398.1823,444.1894,513.2472,541.2421

0.08708708708708708,0.031031031031031032,0.044044044044044044,0.7387387387387387,0.23923923923923923,0.05305305305305305,0.044044044044044044,0.037037037037037035,0.2122122122122122,0.03203203203203203,0.1061061061061061,0.036036036036036036,0.15715715715715717,0.22922922922922923,0.27427427427427425,0.036036036036036036,0.03803803803803804,0.09009009009009009,0.22522522522522523,1.0,0.06806806806806807,0.07107107107107107,0.07207207207207207,0.09509509509509509,0.036036036036036036,0.36936936936936937,0.5635635635635635,0.14914914914914915,0.055055055055055056,0.03303303303303303,0.16516516516516516,0.3883883883883884,0.06406406406406406,0.06406406406406406,0.20520520520520522,0.3013013013013013,0.2032032032032032,0.0960960960960961,0.03403403403403404,0.27127127127127126,0.15715715715715717,0.031031031031031032,0.2952952952952953,0.1961961961961962,0.04004004004004004,0.03803803803803804

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000456

83.0491,167.1165,191.073,192.0808,195.1115,208.0743,221.1073,223.123,225.1009,261.1386,268.1418,277.1547,305.1271,348.168,544.2918

0.05105105105105105,0.1111111111111111,0.055055055055055056,0.03403403403403404,0.15715715715715717,0.13513513513513514,0.06706706706706707,1.0,0.06406406406406406,0.14314314314314314,0.21921921921921922,0.6856856856856857,0.8878878878878879,0.16816816816816818,0.03203203203203203

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000457

290.1248,584.2843

0.4574574574574575,1.0

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000458

138.0523,247.0828,290.1248,334.1716,360.1509,362.1665,444.1894,541.2421,584.2843

0.031031031031031032,0.11311311311311312,1.0,0.06306306306306306,0.05305305305305305,0.08508508508508508,0.05005005005005005,0.25325325325325326,0.07607607607607608

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000459

83.0491,153.0645,167.1165,191.073,192.0808,195.1115,208.0743,221.1073,223.123,225.1009,261.1386,268.1444,277.1309,277.1533,305.1271,320.1731,348.168

0.07907907907907907,0.04804804804804805,0.18518518518518517,0.07307307307307308,0.07707707707707707,0.21521521521521522,0.2072072072072072,0.13613613613613615,1.0,0.055055055055055056,0.12112112112112113,0.14014014014014015,0.1941941941941942,0.2982982982982983,0.5265265265265265,0.031031031031031032,0.05805805805805806

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000460

223.123,225.1009,261.1386,268.1418,277.1533,305.1271,348.168,544.2918,562.3024

0.33233233233233234,0.03903903903903904,0.03803803803803804,0.22322322322322322,0.5995995995995996,0.6906906906906907,0.42742742742742745,1.0,0.042042042042042045

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000461

138.0523,237.1196,247.0828,263.0989,265.1145,290.1248,317.1199,326.1248,334.1716,346.1352,360.1509,362.1665,398.1823,444.1894,541.2421

0.0990990990990991,0.07207207207207207,0.25325325325325326,0.03203203203203203,0.03403403403403404,1.0,0.04904904904904905,0.03403403403403404,0.0970970970970971,0.04804804804804805,0.05405405405405406,0.06706706706706707,0.07207207207207207,0.15315315315315314,0.2732732732732733

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000462

70.0651,72.0808,114.055,138.0523,140.0679,154.0651,167.073,168.0808,180.0808,181.0886,189.0996,190.0651,191.073,191.1152,192.0808,194.06,194.0964,206.0788,207.0679,208.0743,210.0913,220.0743,221.1073,223.123,236.0944,237.1196,247.0828,249.1022,251.1165,263.0989,277.1322,290.1248,302.1641,305.1247,317.1244,326.1248,327.109,334.1716,344.1367,345.1196,346.1373,382.189,398.1823,444.1894,513.2472,541.2421

0.08898248,0.03265172,0.045979229999999996,0.7399101,0.24083615000000003,0.05421439,0.04595574,0.03892672,0.21306263,0.03315785,0.10719866,0.03704837,0.1583413,0.23060476000000002,0.27518583,0.03735772,0.039812059999999996,0.09122804999999999,0.22682755,1.0,0.06960109,0.07243938,0.07396195,0.09637454,0.037872750000000004,0.37088248999999995,0.56403967,0.15092018,0.05606464,0.03497323,0.16605740000000002,0.38961975000000004,0.06514557,0.06566754999999999,0.20604406,0.30233662,0.20481569,0.09725986,0.03580983,0.27297678000000003,0.15849622,0.03242091,0.29677024,0.19761832999999998,0.04193066,0.03951307

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000463

138.0523,237.1196,247.0828,263.0989,265.1145,290.1248,317.1199,326.1248,334.1716,346.1352,360.1509,362.1665,398.1823,444.1894,541.2421

0.10069193,0.07302253,0.25415751,0.03389711,0.03557831,1.0,0.0500679,0.035083630000000005,0.09859059,0.04926618000000001,0.05548663,0.06822431,0.07399548,0.1548641,0.27444462000000003

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000464

138.0523,247.0828,290.1248,334.1716,360.1509,362.1665,444.1894,541.2421,584.2843

0.03282759,0.11434082,1.0,0.06459024000000001,0.054646879999999995,0.08619509,0.05106719,0.25444495,0.07737688000000001

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000465

290.1248,362.1665,541.2421,584.2843

1.0,0.08643485999999999,0.0837019,0.4033251

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000466

290.1248,584.2843

0.45811579,1.0

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H39N5NaO5

[M+Na]+

Orbitrap

val

MassSpecGymID0000467

70.0651,83.0491,139.123,153.0645,154.0651,167.073,167.1165,168.0808,178.0651,180.0808,181.0886,182.0964,191.073,192.0808,194.0964,195.1115,197.1271,207.0665,207.089,208.0743,208.0968,209.0822,220.0968,221.1073,223.123,224.1308,225.1009,249.1386,259.1203,261.1386,268.1418,277.1309,305.1271

0.042816900000000005,0.15641708,0.22796605,0.19790695,0.05499454,0.09430538000000001,0.33112292,0.051634229999999996,0.03857942,0.26983758,0.07924992,0.06162544,0.21252442,0.50689578,0.10498344,0.13601781000000002,0.03847642,0.08372365,0.055757339999999996,0.62846977,0.15674971,0.04346673,0.03252201,0.50127479,1.0,0.07663658,0.044611859999999996,0.06424397,0.03361765,0.04644616,0.03435366,0.22593253000000002,0.07101318

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000468

83.0491,153.0645,167.1165,191.073,192.0808,195.1115,208.0743,221.1073,223.123,225.1009,261.1386,268.1444,277.1309,277.1533,305.1271,320.1731,348.168

0.08017601,0.04927251,0.18621735,0.0743093,0.07899602,0.21667763,0.20837647,0.1375618,1.0,0.05698628,0.12202152,0.14136248,0.19503326,0.29985858,0.52752932,0.0321909,0.05920665

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000469

83.0491,167.1165,191.073,192.0808,195.1115,208.0743,221.1073,223.123,225.1009,261.1386,268.1418,277.1547,305.1271,348.168,544.2918

0.052786059999999996,0.11271165,0.05617258,0.035624829999999996,0.15873488,0.1368684,0.06820738999999999,1.0,0.06577530999999999,0.14415117,0.22023025000000002,0.68652089,0.88808149,0.16947264,0.0339342

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000470

223.123,225.1009,261.1386,268.1418,277.1533,305.1271,348.168,544.2918,562.3024

0.33348905,0.04046285,0.039003670000000004,0.22455959,0.60028419,0.69184907,0.42856063,1.0,0.043159590000000005

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000471

544.2918,562.3024

1.0,0.52281298

CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O

UJYGDMFEEDNVBF

C31H39N5O5

C31H40N5O5

[M+H]+

Orbitrap

val

MassSpecGymID0000486

120.0808,217.0859,324.1594,327.1465,328.1543,352.1543,370.1649,380.1492,398.1598

0.16516516516516516,0.03303303303303303,0.13513513513513514,0.04804804804804805,0.13613613613613615,0.04804804804804805,1.0,0.23823823823823823,0.16216216216216217

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000487

370.1649,398.1598

0.06706706706706707,1.0

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000488

56.1132,56.4247,74.6511,78.4145,90.7357,99.0558,103.0542,106.0651,111.7314,120.0808,130.0651,131.073,148.6646,163.0754,164.0832,172.0757,179.0941,186.7493,190.0863,201.7836,208.0968,210.2095,217.0859,236.0917,257.0319,264.1145

0.07807807807807808,0.07007007007007007,0.11211211211211211,0.07507507507507508,0.07907907907907907,0.08108108108108109,0.2042042042042042,0.36536536536536535,0.08808808808808809,0.7177177177177178,0.38738738738738737,0.11311311311311312,0.0990990990990991,0.13813813813813813,0.11411411411411411,0.12712712712712712,0.1931931931931932,0.08008008008008008,1.0,0.0890890890890891,0.12112112112112113,0.1011011011011011,0.15515515515515516,0.43543543543543545,0.0990990990990991,0.14514514514514515

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000489

370.1649,380.1492,398.1598

0.7127127127127127,0.18018018018018017,1.0

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000490

51.5099,57.1774,59.4776,63.6294,67.464,68.5099,106.0651,107.7831,110.0898,120.0808,130.0651,179.0941,217.0859,235.448,236.0917,268.8264,298.9514,307.1329,324.1594,327.1465,328.1543,361.7541,370.1649,380.1492

0.07907907907907907,0.07307307307307308,0.06606606606606606,0.06706706706706707,0.07007007007007007,0.07807807807807808,0.18018018018018017,0.07507507507507508,0.07707707707707707,0.8548548548548549,0.14814814814814814,0.09309309309309309,0.32732732732732733,0.1011011011011011,0.13113113113113112,0.07907907907907907,0.09309309309309309,0.1841841841841842,0.4014014014014014,0.16616616616616617,0.15215215215215216,0.09509509509509509,1.0,0.13013013013013014

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000491

56.1132,56.4247,74.6511,78.4145,90.7357,99.0558,103.0542,106.0651,111.7314,120.0808,130.0651,131.073,148.6646,163.0754,164.0832,172.0757,179.0941,186.7493,190.0863,201.7836,208.0968,210.2095,217.0859,236.0917,257.0319,264.1145

0.07956131,0.07102112,0.11321488,0.07697345,0.08029871999999999,0.08240594,0.20568546999999998,0.36649645,0.0893075,0.7184287899999999,0.38874524,0.11496497,0.10050136999999999,0.13999016,0.11582986999999999,0.12840038,0.19439848,0.08180198000000001,1.0,0.09070767,0.12231884000000001,0.10245457999999999,0.15676823,0.43613959,0.10016688,0.14637271

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000492

51.5099,57.1774,59.4776,63.6294,67.464,68.5099,106.0651,107.7831,110.0898,120.0808,130.0651,179.0941,217.0859,235.448,236.0917,268.8264,298.9514,307.1329,324.1594,327.1465,328.1543,361.7541,370.1649,380.1492

0.08016742,0.07474832000000001,0.06759463,0.06859458,0.07132566,0.07909268,0.18100938,0.07614947,0.07835112,0.8557197200000001,0.14962164,0.09402887,0.32894326,0.10207666,0.13231256,0.08006273,0.09403185,0.18535836,0.40296976,0.16707725,0.15302774,0.09621312,1.0,0.1318668

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000493

120.0808,217.0859,324.1594,327.1465,328.1543,352.1543,370.1649,380.1492,398.1598

0.16609521000000002,0.03406428,0.13669852999999998,0.04989341,0.13717835,0.049908400000000006,1.0,0.23910536000000002,0.16342609

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000494

370.1649,380.1492,398.1598

0.7130789,0.18188457,1.0

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000495

370.1649,398.1598

0.06893418,1.0

CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O

XXAVUHHKDMGGBR

C22H23NO6

C22H24NO6

[M+H]+

Orbitrap

train

MassSpecGymID0000496

67.0551,69.0345,79.0553,81.0708,91.0552,93.0699,95.0502,95.0865,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,121.1012,123.0804,131.0855,133.1012,135.0804,143.0855,145.1012,147.0804,147.1168,149.0961,157.1012,159.1168,161.0961,161.1325,167.0315,175.1481,185.1325,187.1118,189.1274,193.0471,203.1431,219.0628,231.138,245.0784,249.0733,253.1223,263.089,271.1305,275.0526,293.0632,293.0996,319.0788,523.1963,567.2201

0.03903903903903904,0.035035035035035036,0.0960960960960961,0.2002002002002002,0.043043043043043044,0.15915915915915915,0.1971971971971972,0.14614614614614616,0.22122122122122123,0.1111111111111111,0.037037037037037035,0.04004004004004004,0.25225225225225223,0.14614614614614616,0.04604604604604605,0.037037037037037035,0.12712712712712712,0.1001001001001001,0.04104104104104104,0.17317317317317318,0.08208208208208208,0.13613613613613615,0.09509509509509509,0.09109109109109109,0.0990990990990991,0.23023023023023023,0.0920920920920921,0.04504504504504504,0.03803803803803804,0.10710710710710711,0.11711711711711711,0.037037037037037035,0.036036036036036036,0.0890890890890891,0.12812812812812813,0.24324324324324326,1.0,0.036036036036036036,0.043043043043043044,0.07207207207207207,0.6756756756756757,0.03203203203203203,0.2722722722722723,0.08608608608608609,0.042042042042042045,0.07707707707707707,0.2702702702702703,0.18218218218218218

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H36NaO10

[M+Na]+

Orbitrap

train

MassSpecGymID0000497

81.0711,93.0699,105.0699,109.0648,121.0648,123.0804,145.1012,157.1029,161.0961,171.1168,185.1325,191.0703,195.1168,201.1274,213.1274,231.138,235.0601,249.1485,375.1802,483.2013,527.2276,545.2381

0.035035035035035036,0.04104104104104104,0.16416416416416416,0.05005005005005005,0.05405405405405406,0.11711711711711711,0.04004004004004004,0.03403403403403404,0.031031031031031032,0.03803803803803804,0.11311311311311312,0.03203203203203203,0.04104104104104104,0.13713713713713713,0.17217217217217218,0.6846846846846847,0.04804804804804805,0.3833833833833834,0.05105105105105105,0.03303303303303303,0.03903903903903904,1.0

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000498

231.138,249.1485,545.2381

0.05905905905905906,0.037037037037037035,1.0

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000499

58.8737,59.732,60.6383,78.2858,79.0554,81.0709,93.0709,95.0502,95.0855,97.0648,99.0441,105.0699,107.0855,109.0648,111.0441,117.0699,119.0855,121.0648,123.0804,125.0597,131.0855,133.0648,133.1012,135.0804,139.0754,143.0855,145.1012,149.0961,157.1012,159.0804,159.1168,161.0597,161.0961,162.4074,165.9045,171.1168,175.1118,177.6301,183.1168,185.1325,189.0546,189.1274,195.1168,201.1274,203.1431,213.1274,219.138,231.138,233.0835,235.0601,249.1485,311.9089,403.5657,404.2832,502.0456,545.2381

0.031031031031031032,0.035035035035035036,0.036036036036036036,0.03903903903903904,0.03903903903903904,0.2652652652652653,0.3533533533533533,0.06006006006006006,0.09509509509509509,0.042042042042042045,0.07707707707707707,0.985985985985986,0.16116116116116116,0.35035035035035034,0.037037037037037035,0.04804804804804805,0.06606606606606606,0.34934934934934936,0.4674674674674675,0.06006006006006006,0.13213213213213212,0.05905905905905906,0.042042042042042045,0.05405405405405406,0.04804804804804805,0.1921921921921922,0.07307307307307308,0.042042042042042045,0.1961961961961962,0.04804804804804805,0.08608608608608609,0.07607607607607608,0.06606606606606606,0.04004004004004004,0.04004004004004004,0.1971971971971972,0.08808808808808809,0.04604604604604605,0.1931931931931932,0.35135135135135137,0.05305305305305305,0.05205205205205205,0.16016016016016016,0.3663663663663664,0.08608608608608609,0.2732732732732733,0.055055055055055056,1.0,0.07807807807807808,0.06106106106106106,0.42242242242242245,0.042042042042042045,0.04604604604604605,0.043043043043043044,0.03903903903903904,0.06306306306306306

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000500

219.0628,231.138,263.089,275.055,293.0996,337.0894,493.2221,523.1963,567.2201

0.07307307307307308,0.2802802802802803,0.2802802802802803,0.03903903903903904,0.03803803803803804,0.05405405405405406,0.07107107107107107,0.23323323323323322,1.0

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H36NaO10

[M+Na]+

Orbitrap

train

MassSpecGymID0000501

58.2636,64.2411,65.0393,67.0553,69.0346,71.6084,79.0552,81.071,91.0542,93.0699,95.0491,95.0855,105.0699,107.0491,107.0855,109.0648,115.0542,117.0699,119.0855,121.0648,123.0804,128.0621,129.0699,131.0855,133.0648,133.1012,135.0804,136.0155,142.0777,143.0855,145.1012,147.0804,149.0961,157.1012,159.078,159.1168,171.1168,231.138,273.0182,326.0632,353.0937,382.7841

0.04804804804804805,0.05205205205205205,0.06706706706706707,0.3833833833833834,0.13913913913913914,0.056056056056056056,0.4184184184184184,0.5575575575575575,0.5095095095095095,0.7347347347347347,0.8108108108108109,0.25625625625625625,1.0,0.08108108108108109,0.2912912912912913,0.07307307307307308,0.07007007007007007,0.15415415415415415,0.8228228228228228,0.14714714714714713,0.1001001001001001,0.11211211211211211,0.14714714714714713,0.3053053053053053,0.1011011011011011,0.2722722722722723,0.14514514514514515,0.06306306306306306,0.08508508508508508,0.4174174174174174,0.1061061061061061,0.24924924924924924,0.11211211211211211,0.1001001001001001,0.06706706706706707,0.3613613613613614,0.08608608608608609,0.13113113113113112,0.06006006006006006,0.07607607607607608,0.08008008008008008,0.06906906906906907

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H36NaO10

[M+Na]+

Orbitrap

train

MassSpecGymID0000502

61.0938,62.0451,67.0554,69.0344,71.3671,78.0281,79.0553,81.0709,91.0542,93.0335,93.0699,95.0491,95.0855,97.0284,97.0648,97.1719,99.0441,105.0699,107.0491,107.0855,109.0648,118.8604,119.0855,121.0648,123.0804,125.0597,131.0855,133.0648,135.0804,142.0777,143.0855,145.0648,147.1168,151.4038,156.0934,157.1012,159.0804,159.1168,161.0597,161.0961,165.0546,170.109,171.1168,173.1325,183.1168,185.1325,201.1274,203.1431,213.1274,231.138,249.1485

0.037037037037037035,0.04504504504504504,0.05805805805805806,0.062062062062062065,0.044044044044044044,0.05005005005005005,0.0960960960960961,0.36936936936936937,0.10710710710710711,0.05105105105105105,0.42542542542542544,0.1041041041041041,0.2062062062062062,0.08208208208208208,0.05005005005005005,0.05205205205205205,0.08108108108108109,1.0,0.08408408408408409,0.11011011011011011,0.2882882882882883,0.04604604604604605,0.07407407407407407,0.28128128128128127,0.4034034034034034,0.07107107107107107,0.06306306306306306,0.05805805805805806,0.05805805805805806,0.06606606606606606,0.2862862862862863,0.07107107107107107,0.05405405405405406,0.05005005005005005,0.07307307307307308,0.1041041041041041,0.05305305305305305,0.12112112112112113,0.062062062062062065,0.04904904904904905,0.05205205205205205,0.06106106106106106,0.08108108108108109,0.1021021021021021,0.07807807807807808,0.23223223223223224,0.11911911911911911,0.08608608608608609,0.056056056056056056,0.25725725725725723,0.04904904904904905

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000503

50.2337,51.0339,53.0398,67.0553,69.0345,73.2215,79.0553,80.8772,81.0708,82.3842,91.0552,93.0709,95.0502,95.0855,97.0284,97.0648,99.0441,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,123.0804,128.0621,129.0699,131.0855,133.0648,141.0699,142.0777,143.0855,144.0934,145.0648,145.1012,147.0804,155.0855,157.1012,159.1168,161.0597,161.0961,165.0699,168.0934,171.1168,340.6464

0.035035035035035036,0.031031031031031032,0.03803803803803804,0.17117117117117117,0.04704704704704705,0.031031031031031032,0.2782782782782783,0.031031031031031032,0.4124124124124124,0.03303303303303303,0.4114114114114114,0.3333333333333333,0.3103103103103103,0.27127127127127126,0.08708708708708708,0.04104104104104104,0.062062062062062065,1.0,0.08408408408408409,0.17517517517517517,0.08708708708708708,0.18518518518518517,0.21921921921921922,0.26126126126126126,0.04704704704704705,0.062062062062062065,0.25825825825825827,0.06506506506506507,0.06306306306306306,0.08808808808808809,0.26626626626626626,0.037037037037037035,0.07607607607607608,0.06306306306306306,0.05105105105105105,0.057057057057057055,0.07907907907907907,0.03903903903903904,0.06006006006006006,0.05905905905905906,0.07207207207207207,0.04704704704704705,0.05305305305305305,0.042042042042042045

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000504

58.2636,64.2411,65.0393,67.0553,69.0346,71.6084,79.0552,81.071,91.0542,93.0699,95.0491,95.0855,105.0699,107.0491,107.0855,109.0648,115.0542,117.0699,119.0855,121.0648,123.0804,128.0621,129.0699,131.0855,133.0648,133.1012,135.0804,136.0155,142.0777,143.0855,145.1012,147.0804,149.0961,157.1012,159.078,159.1168,171.1168,231.138,273.0182,326.0632,353.0937,382.7841

0.04944274,0.053591269999999996,0.06856961,0.38477953,0.14076326,0.057507840000000005,0.41937747999999997,0.55869278,0.5108406999999999,0.73595252,0.8111982999999999,0.25722482,1.0,0.0829494,0.29275205,0.07409887,0.07195731,0.15530481,0.82306449,0.14845012000000002,0.10197263,0.1135242,0.14870748,0.30617408,0.10230853,0.27344876,0.14699549,0.06403979,0.08601948999999999,0.41809685,0.10786941,0.25062463,0.11386539000000001,0.10179707,0.06882684,0.36287883,0.08761345000000001,0.13254849999999999,0.06149727000000001,0.07725911,0.08160065,0.07086553999999999

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H36NaO10

[M+Na]+

Orbitrap

train

MassSpecGymID0000505

67.0551,69.0345,79.0553,81.0708,91.0552,93.0699,95.0502,95.0865,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,121.1012,123.0804,131.0855,133.1012,135.0804,143.0855,145.1012,147.0804,147.1168,149.0961,157.1012,159.1168,161.0961,161.1325,167.0315,175.1481,185.1325,187.1118,189.1274,193.0471,203.1431,219.0628,231.138,245.0784,249.0733,253.1223,263.089,271.1305,275.0526,293.0632,293.0996,319.0788,523.1963,567.2201

0.040903919999999996,0.03661105,0.09795,0.20101592000000001,0.04481442,0.16050334,0.19875874,0.14716139,0.22282374000000002,0.11286628,0.03802314,0.041401349999999996,0.25340934,0.14758627000000002,0.04751645,0.03883346,0.12812967,0.10192778000000001,0.04216089,0.17418246,0.08328365,0.13770432,0.09683223999999999,0.09228179,0.1002637,0.23145772999999997,0.09363386,0.0464043,0.03954256,0.10812350999999999,0.11853016,0.03809394,0.03734523,0.09082657,0.12999924,0.24443023,1.0,0.03787082,0.04441345,0.07337012,0.67606412,0.03304068,0.27317874,0.08769001,0.043166750000000004,0.07808365,0.27193726,0.18323564

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H36NaO10

[M+Na]+

Orbitrap

train

MassSpecGymID0000506

219.0628,231.138,263.089,275.055,293.0996,337.0894,493.2221,523.1963,567.2201

0.07465517,0.28127657,0.28151655000000003,0.04066387,0.03932396,0.05528716,0.07287254,0.23401852,1.0

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H36NaO10

[M+Na]+

Orbitrap

train

MassSpecGymID0000508

50.2337,51.0339,53.0398,67.0553,69.0345,73.2215,79.0553,80.8772,81.0708,82.3842,91.0552,93.0709,95.0502,95.0855,97.0284,97.0648,99.0441,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,123.0804,128.0621,129.0699,131.0855,133.0648,141.0699,142.0777,143.0855,144.0934,145.0648,145.1012,147.0804,155.0855,157.1012,159.1168,161.0597,161.0961,165.0699,168.0934,171.1168,340.6464

0.036374710000000005,0.032158030000000004,0.039436149999999996,0.17227088,0.04855603,0.03292117,0.27989791,0.0324921,0.41308366999999996,0.03447426,0.41229089,0.33433050000000003,0.31126216,0.27214201,0.08894524000000001,0.04208354,0.06362762,1.0,0.08545451,0.17609708000000002,0.08883745,0.18683974,0.22023097,0.26228792,0.048710899999999994,0.06364872,0.25941393,0.06691079,0.0646876,0.08920864999999999,0.26719845,0.038672569999999996,0.0771246,0.06423719,0.052201899999999996,0.05819858,0.08053003,0.04055134,0.061353099999999994,0.06012303,0.07305704,0.04867874,0.054917629999999995,0.04373886

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000509

61.0938,62.0451,67.0554,69.0344,71.3671,78.0281,79.0553,81.0709,91.0542,93.0335,93.0699,95.0491,95.0855,97.0284,97.0648,97.1719,99.0441,105.0699,107.0491,107.0855,109.0648,118.8604,119.0855,121.0648,123.0804,125.0597,131.0855,133.0648,135.0804,142.0777,143.0855,145.0648,147.1168,151.4038,156.0934,157.1012,159.0804,159.1168,161.0597,161.0961,165.0546,170.109,171.1168,173.1325,183.1168,185.1325,201.1274,203.1431,213.1274,231.138,249.1485

0.03874005,0.04696683,0.05926389000000001,0.06398321,0.045038159999999994,0.05136749,0.09709459000000001,0.37036302,0.10839593,0.05271858,0.42692621000000003,0.10515573,0.20718845000000002,0.08380554,0.051094850000000004,0.05379555,0.08253378,1.0,0.08523742000000001,0.11197165999999999,0.28986438,0.04700748,0.07525643,0.28257226,0.40412391999999997,0.07287056,0.06468779,0.05991789,0.059418030000000004,0.06727104,0.28711269,0.07229173,0.055049890000000004,0.05169168,0.07466454,0.10547375,0.054266220000000004,0.12225403,0.06332191,0.05057081,0.05350667,0.06250888,0.08236333,0.10351901,0.07918425,0.23395833,0.12039892,0.08786812,0.057381650000000006,0.25834671,0.05029388

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000510

58.8737,59.732,60.6383,78.2858,79.0554,81.0709,93.0709,95.0502,95.0855,97.0648,99.0441,105.0699,107.0855,109.0648,111.0441,117.0699,119.0855,121.0648,123.0804,125.0597,131.0855,133.0648,133.1012,135.0804,139.0754,143.0855,145.1012,149.0961,157.1012,159.0804,159.1168,161.0597,161.0961,162.4074,165.9045,171.1168,175.1118,177.6301,183.1168,185.1325,189.0546,189.1274,195.1168,201.1274,203.1431,213.1274,219.138,231.138,233.0835,235.0601,249.1485,311.9089,403.5657,404.2832,502.0456,545.2381

0.03246391,0.036397309999999995,0.03749354,0.04001424,0.040538109999999995,0.26688388,0.3540124,0.061613379999999995,0.09648484,0.043151400000000006,0.07873725000000001,0.98629525,0.1623895,0.3515571,0.038542309999999996,0.049977020000000004,0.06765301,0.3501959,0.46893062999999996,0.06124458,0.13343771999999998,0.0603147,0.04372137,0.055004109999999995,0.04915324,0.19305595,0.0743097,0.04341482,0.19751596,0.049735800000000004,0.08784971000000001,0.07751326,0.0676432,0.04155126,0.04123838,0.19899565,0.08988495,0.04707163,0.19411452,0.35251944,0.05401066,0.053525289999999996,0.16143032000000002,0.36798875000000003,0.08785492,0.27492836,0.05651751,1.0,0.07949107999999999,0.06210748,0.42383488999999996,0.04348804999999999,0.04716601,0.04467551,0.04083791,0.06411459

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000511

81.0711,93.0699,105.0699,109.0648,121.0648,123.0804,145.1012,157.1029,161.0961,171.1168,185.1325,191.0703,195.1168,201.1274,213.1274,231.138,235.0601,249.1485,375.1802,483.2013,527.2276,545.2381

0.03657266,0.042595270000000005,0.16571618000000002,0.05175308,0.05502100000000001,0.11881546999999999,0.041116679999999996,0.03531935,0.03204642,0.03920852,0.11419462,0.03322653,0.04261399,0.13809632,0.17321646999999998,0.6852123,0.0493182,0.38485027000000005,0.05259812,0.03463729,0.04048665,1.0

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000512

231.138,249.1485,545.2381

0.06033474,0.03802003,1.0

CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O

GTONGKBINDTWOM

C29H36O10

C29H37O10

[M+H]+

Orbitrap

train

MassSpecGymID0000513

70.0651,153.0658,169.0608,172.0757,181.0608,188.0706,191.0577,198.0913,199.0866,201.0784,202.0863,202.1226,210.0913,227.0815,228.1019,230.1176,240.1019,242.1176,255.0764,258.1125,259.1203,260.1241,295.1077,296.1367,310.1186,313.1183,322.1101,323.1264,324.1343,331.1288,336.1343,338.1135,342.1421,350.1472,352.1292,356.1241,364.1629,370.1397,372.119,378.1448,392.1578,410.171,428.1816,448.2204,476.218,477.1171,494.2286

0.2092092092092092,0.031031031031031032,0.03803803803803804,0.031031031031031032,0.03303303303303303,0.037037037037037035,0.031031031031031032,0.7677677677677678,0.05805805805805806,0.04604604604604605,0.09509509509509509,0.03803803803803804,0.05205205205205205,0.08608608608608609,0.04804804804804805,0.2982982982982983,0.15815815815815815,0.06906906906906907,0.2002002002002002,0.031031031031031032,0.03803803803803804,0.05305305305305305,0.09509509509509509,0.03303303303303303,0.17617617617617617,0.17017017017017017,0.07207207207207207,0.11511511511511512,0.20520520520520522,0.04804804804804805,0.03303303303303303,0.14014014014014015,0.05405405405405406,0.037037037037037035,0.6816816816816816,0.06606606606606606,0.07407407407407407,1.0,0.062062062062062065,0.05205205205205205,0.07607607607607608,0.06506506506506507,0.07107107107107107,0.043043043043043044,0.04804804804804805,0.07207207207207207,0.04004004004004004

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val

MassSpecGymID0000514

70.0651,98.06,125.0709,141.0658,146.06,147.0679,148.0757,153.0658,156.0682,158.06,159.0679,160.0757,167.073,172.0757,173.0835,174.0913,176.0706,182.06,183.0679,184.0631,184.0757,185.0709,186.055,187.0992,188.0706,197.0835,198.0913,199.0866,200.0706,202.1226,209.0709,210.0913,211.0839,212.0553,213.0658,215.0788,227.0815,230.0659,231.0764,235.0866,240.1019,252.0866,253.0972,255.0737,259.0713

1.0,0.035035035035035036,0.03303303303303303,0.043043043043043044,0.03203203203203203,0.06106106106106106,0.0890890890890891,0.03303303303303303,0.037037037037037035,0.08208208208208208,0.06506506506506507,0.15115115115115116,0.042042042042042045,0.14614614614614616,0.03303303303303303,0.1021021021021021,0.04604604604604605,0.036036036036036036,0.21421421421421422,0.21621621621621623,0.08808808808808809,0.08408408408408409,0.05905905905905906,0.03903903903903904,0.06506506506506507,0.08208208208208208,0.3943943943943944,0.6396396396396397,0.14614614614614616,0.055055055055055056,0.05405405405405406,0.05005005005005005,0.05005005005005005,0.055055055055055056,0.22322322322322322,0.05905905905905906,0.3123123123123123,0.03803803803803804,0.17317317317317318,0.03403403403403404,0.05905905905905906,0.06406406406406406,0.03903903903903904,0.044044044044044044,0.055055055055055056

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val

MassSpecGymID0000515

70.0651,125.0709,141.0658,148.0757,153.0658,154.0499,160.0757,169.0608,172.0757,174.0913,176.0706,184.0757,188.0706,189.1022,190.0863,191.0577,192.0615,197.0835,198.0913,199.0866,200.0706,200.107,201.0784,202.0499,202.0863,202.1226,210.0913,211.0839,212.107,213.0658,217.0972,227.0815,228.1019,230.0839,230.1176,231.0764,240.1019,241.0608,242.1176,245.0921,253.0972,255.0764,259.0713,267.1128,273.087,281.0921,285.1234,294.1237,295.105,296.1394,297.1207,303.1339,306.1237,310.1186,313.1183,321.1081,322.1101,323.1264,324.1343,338.1135,352.1292,370.1397,372.119,379.0435,397.0581

0.7267267267267268,0.04104104104104104,0.04704704704704705,0.04804804804804805,0.06906906906906907,0.03203203203203203,0.07607607607607608,0.05405405405405406,0.13313313313313313,0.1111111111111111,0.08008008008008008,0.06706706706706707,0.1031031031031031,0.03903903903903904,0.03403403403403404,0.06106106106106106,0.037037037037037035,0.06006006006006006,1.0,0.3913913913913914,0.06806806806806807,0.06006006006006006,0.04104104104104104,0.035035035035035036,0.17117117117117117,0.1891891891891892,0.07607607607607608,0.05805805805805806,0.03903903903903904,0.0970970970970971,0.0920920920920921,0.43543543543543545,0.06806806806806807,0.035035035035035036,0.2552552552552553,0.03303303303303303,0.21021021021021022,0.07607607607607608,0.07307307307307308,0.08808808808808809,0.05305305305305305,0.6016016016016016,0.13013013013013014,0.11211211211211211,0.05305305305305305,0.042042042042042045,0.05205205205205205,0.031031031031031032,0.1041041041041041,0.0920920920920921,0.03903903903903904,0.03803803803803804,0.06106106106106106,0.23623623623623624,0.11311311311311312,0.037037037037037035,0.08708708708708708,0.1921921921921922,0.22922922922922923,0.08008008008008008,0.2932932932932933,0.2602602602602603,0.055055055055055056,0.05905905905905906,0.04704704704704705

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val

MassSpecGymID0000516

70.0651,98.06,125.0709,126.055,141.0658,148.0757,153.0658,158.06,160.0757,172.0757,174.0913,176.0706,183.0679,184.0757,186.055,188.0706,189.1022,191.0577,197.0835,198.0913,199.0866,200.0706,200.107,202.0499,202.0863,202.1226,209.0709,210.0913,211.0839,212.107,213.0658,215.0788,217.0972,227.0815,228.1019,230.1176,231.0764,239.0815,240.1019,241.0608,243.0764,245.0921,252.0893,253.0945,255.0764,259.0713,267.1128,279.1128,283.0601,295.1356,296.1394,310.1186,322.1101,323.1264,324.1316,352.1305,379.0435

1.0,0.036036036036036036,0.044044044044044044,0.05005005005005005,0.06606606606606606,0.07807807807807808,0.07607607607607608,0.04004004004004004,0.11511511511511512,0.14914914914914915,0.14514514514514515,0.08508508508508508,0.056056056056056056,0.0960960960960961,0.04904904904904905,0.1011011011011011,0.05305305305305305,0.043043043043043044,0.06606606606606606,0.7387387387387387,0.6816816816816816,0.0980980980980981,0.056056056056056056,0.031031031031031032,0.1021021021021021,0.1781781781781782,0.04904904904904905,0.06506506506506507,0.06606606606606606,0.043043043043043044,0.1971971971971972,0.05005005005005005,0.07207207207207207,0.5625625625625625,0.04804804804804805,0.13313313313313313,0.0990990990990991,0.03903903903903904,0.17717717717717718,0.07307307307307308,0.03303303303303303,0.07507507507507508,0.057057057057057055,0.06406406406406406,0.37737737737737737,0.14814814814814814,0.10810810810810811,0.042042042042042045,0.04704704704704705,0.03903903903903904,0.043043043043043044,0.09509509509509509,0.03803803803803804,0.06606606606606606,0.04904904904904905,0.037037037037037035,0.037037037037037035

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val

MassSpecGymID0000517

198.0913,230.1176,240.1019,313.1183,314.1751,324.1316,331.1288,338.1135,352.1292,356.1241,364.1656,370.1397,378.1421,382.1734,392.1605,394.1761,396.1554,410.171,428.1816,429.1894,436.1867,448.2204,476.218,494.1472,494.2286,512.2391

0.45845845845845845,0.16616616616616617,0.07507507507507508,0.0990990990990991,0.05405405405405406,0.042042042042042045,0.03403403403403404,0.05105105105105105,0.3733733733733734,0.056056056056056056,0.06706706706706707,1.0,0.03403403403403404,0.13613613613613615,0.0940940940940941,0.03903903903903904,0.08808808808808809,0.15215215215215216,0.25325325325325326,0.06606606606606606,0.03303303303303303,0.031031031031031032,0.1001001001001001,0.042042042042042045,0.38738738738738737,0.991991991991992

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val

MassSpecGymID0000518

70.0651,98.06,125.0709,141.0658,146.06,147.0679,148.0757,153.0658,156.0682,158.06,159.0679,160.0757,167.073,172.0757,173.0835,174.0913,176.0706,182.06,183.0679,184.0631,184.0757,185.0709,186.055,187.0992,188.0706,197.0835,198.0913,199.0866,200.0706,202.1226,209.0709,210.0913,211.0839,212.0553,213.0658,215.0788,227.0815,230.0659,231.0764,235.0866,240.1019,252.0866,253.0972,255.0737,259.0713

1.0,0.03644659,0.03441285,0.04479876,0.03322403,0.06270946000000001,0.090974,0.03480951,0.03846011,0.08306372,0.06644800000000001,0.15224185,0.04331072,0.14700046,0.03444585,0.10383334,0.04710873,0.037453349999999996,0.21576122,0.21727346,0.08987223,0.08594753000000001,0.060752009999999995,0.04098204,0.06667838,0.08365309,0.39586426,0.64025041,0.14785919,0.056529619999999996,0.055713290000000006,0.051475799999999995,0.051783029999999994,0.05678444,0.22495826000000002,0.060321879999999994,0.31326355,0.03964445,0.17488772,0.035942129999999996,0.06047179,0.06522586000000001,0.040638629999999995,0.045286160000000006,0.056984190000000004

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val

MassSpecGymID0000519

70.0651,98.06,125.0709,126.055,141.0658,148.0757,153.0658,158.06,160.0757,172.0757,174.0913,176.0706,183.0679,184.0757,186.055,188.0706,189.1022,191.0577,197.0835,198.0913,199.0866,200.0706,200.107,202.0499,202.0863,202.1226,209.0709,210.0913,211.0839,212.107,213.0658,215.0788,217.0972,227.0815,228.1019,230.1176,231.0764,239.0815,240.1019,241.0608,243.0764,245.0921,252.0893,253.0945,255.0764,259.0713,267.1128,279.1128,283.0601,295.1356,296.1394,310.1186,322.1101,323.1264,324.1316,352.1305,379.0435

1.0,0.03795858,0.04551122999999999,0.05125206,0.06734157,0.07943755000000001,0.07779846,0.04150347,0.11618814000000001,0.1506701,0.1468294,0.08695146,0.05735289,0.09740462000000001,0.050205229999999997,0.10203787,0.05486945000000001,0.04430769,0.06790743,0.73956664,0.6828966,0.09958342,0.05739417,0.03293998,0.10374262,0.17973453,0.050839340000000004,0.06648049,0.06716964,0.04488656,0.19861605000000002,0.05171187,0.07383905,0.56370475,0.04916501,0.13480685,0.10055216,0.040020990000000006,0.1785973,0.0743932,0.03413914,0.07685483,0.05885769,0.06575127,0.37842193,0.14979296,0.10921351,0.043140929999999994,0.048459909999999995,0.04098307,0.04434139,0.09698598,0.03923478,0.06787296000000001,0.050518299999999995,0.038142140000000005,0.03878943

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val

MassSpecGymID0000520

70.0651,125.0709,141.0658,148.0757,153.0658,154.0499,160.0757,169.0608,172.0757,174.0913,176.0706,184.0757,188.0706,189.1022,190.0863,191.0577,192.0615,197.0835,198.0913,199.0866,200.0706,200.107,201.0784,202.0499,202.0863,202.1226,210.0913,211.0839,212.107,213.0658,217.0972,227.0815,228.1019,230.0839,230.1176,231.0764,240.1019,241.0608,242.1176,245.0921,253.0972,255.0764,259.0713,267.1128,273.087,281.0921,285.1234,294.1237,295.105,296.1394,297.1207,303.1339,306.1237,310.1186,313.1183,321.1081,322.1101,323.1264,324.1343,338.1135,352.1292,370.1397,372.119,379.0435,397.0581

0.72795849,0.042464339999999996,0.048974159999999996,0.04936199,0.07092446,0.0335806,0.07795248,0.05525475,0.13482091000000002,0.11271254000000001,0.08140287,0.06883304,0.10464332000000001,0.04003069,0.0359497,0.06268533999999999,0.03892665,0.0617433,1.0,0.39238723,0.06989626,0.0618336,0.042875579999999996,0.03654045,0.17222499,0.19068712000000002,0.07785242,0.059351320000000006,0.040963469999999995,0.09868503,0.09390190000000001,0.4369881,0.06973447,0.03653017,0.25649311,0.03499865,0.21189219999999998,0.07755066000000001,0.07474655000000001,0.08944736,0.05416537,0.60213431,0.13187616,0.11337277999999999,0.054346189999999996,0.04334377,0.05325734,0.032865479999999996,0.10520841,0.093887,0.04045416,0.0397908,0.06249796,0.23724335,0.11474285999999999,0.03866301,0.08803366,0.19344856,0.23046909,0.08119435,0.29450964,0.26189926,0.05660977,0.0608532,0.04811456

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val

MassSpecGymID0000521

70.0651,153.0658,169.0608,172.0757,181.0608,188.0706,191.0577,198.0913,199.0866,201.0784,202.0863,202.1226,210.0913,227.0815,228.1019,230.1176,240.1019,242.1176,255.0764,258.1125,259.1203,260.1241,295.1077,296.1367,310.1186,313.1183,322.1101,323.1264,324.1343,331.1288,336.1343,338.1135,342.1421,350.1472,352.1292,356.1241,364.1629,370.1397,372.119,378.1448,392.1578,410.171,428.1816,448.2204,476.218,477.1171,494.2286

0.21031209,0.032135699999999996,0.0397369,0.03218128,0.03496154,0.03891366,0.03209567,0.7682994999999999,0.059999159999999996,0.04713982,0.09649276000000001,0.03903309,0.05367354,0.08776734,0.04933334,0.29937593,0.1593815,0.07036818,0.2014148,0.032452220000000004,0.03935366,0.05415913,0.09664016,0.03465696,0.17707820000000002,0.17136375,0.07318053,0.11617647,0.20634827,0.049847999999999996,0.034328,0.141862,0.05535078,0.03849494,0.6824009,0.06721930000000001,0.07529935,1.0,0.06334886,0.05399101,0.07708991,0.06681854000000001,0.07205586,0.044352169999999996,0.04906085,0.07365804,0.04168716

CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C

LRXYHMMJJCTUMY

C27H33N3O7

C27H34N3O7

[M+H]+

Orbitrap

val