diff --git "a/data/sample/data.tsv" "b/data/sample/data.tsv" new file mode 100755--- /dev/null +++ "b/data/sample/data.tsv" @@ -0,0 +1,101 @@ + index identifier mzs intensities smiles inchikey formula precursor_formula parent_mass precursor_mz adduct instrument_type collision_energy fold simulation_challenge +0 95930 MassSpecGymID0132861 95.04192,95.04993,99.96867,107.0377,107.04765,110.05499,110.06383,117.00639,122.05845,122.06321,123.04781,125.03965,138.05048,138.05658,139.06001,141.96056,143.95889,155.07524,166.05136,167.04041,167.05058,167.05782,186.94992,194.05225,210.05954,217.87234 0.043043043043043044,0.04704704704704705,0.03903903903903904,0.03903903903903904,0.03403403403403404,0.09009009009009009,0.23523523523523523,0.036036036036036036,0.13013013013013014,0.03903903903903904,0.05805805805805806,0.03403403403403404,0.1091091091091091,0.4044044044044044,0.12012012012012012,0.03403403403403404,0.03903903903903904,0.05305305305305305,1.0,0.04904904904904905,0.03903903903903904,0.05805805805805806,0.036036036036036036,0.1881881881881882,0.09009009009009009,0.036036036036036036 COC1=CC2=C(C=C1)N(C(=O)C(O2)O)OC XCSFLMDXLJMLBA C10H11NO5 C10H12NO5 225.064324 226.0716 [M+H]+ QTOF 6.0 train True +1 129714 MassSpecGymID0193514 85.028282,97.028412,105.033272,109.028206,123.043823,127.038841,133.06456,145.049484,151.075378,165.054626,177.054703,179.070221,197.0811,231.066147,249.076263,267.086761,267.117157,301.107819,319.1185,585.362671 0.01656,0.01818,1.0,0.021869999999999997,0.035840000000000004,0.06483,0.020179999999999997,0.03179,0.12089,0.02331,0.02657,0.0559,0.51075,0.01532,0.21655000000000002,0.22580999999999998,0.017929999999999998,0.12198,0.19657,0.01366 C[C@]12C[C@]3([C@@H]4C[C@]1([C@@]4([C@@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC(=O)C7=CC=CC=C7)O)O)O)O LATYEZNGPQKAIK C30H32O12 C30H33O12 584.1893739999999 585.19665 [M+H]+ Orbitrap 20.0 train True +2 41796 MassSpecGymID0051983 39.0228,45.0336,50.0156,51.0231,65.0386,66.0455,77.0386,78.0461,79.0547,106.0637 0.05805805805805806,0.27427427427427425,0.18618618618618618,0.7737737737737738,0.13713713713713713,0.03903903903903904,1.0,0.05805805805805806,0.06806806806806807,0.03903903903903904 CC(=O)NC1=CC=CC=C1OC FGOFNVXHDGQVBG C9H11NO2 C9H12NO2 165.079024 166.0863 [M+H]+ QTOF 70.0 train True +3 109754 MassSpecGymID0160384 55.017921,71.012825,71.049088,83.012703,85.028381,91.054222,99.044037,105.069901,109.064728,111.044113,113.023392,115.039078,115.05426,117.054787,117.069954,121.064949,129.069962,131.034027,133.064911,141.054672,143.08577,153.055405,153.069992,155.085602,157.06485,159.080627,170.072601,171.080826,181.06517,185.096451,187.112137,189.091278,195.08078,199.075729,203.107651,213.091461,231.102112,249.112518 0.021259999999999998,0.01931,0.0128,0.02367,0.021339999999999998,0.58233,0.01524,0.29129,0.00981,0.023,0.11222,0.7221299999999999,0.33391,0.0088,0.29159,0.01056,0.14846,0.041139999999999996,0.047,0.01321,0.051050000000000005,0.0148,0.13381,0.14929,0.03354,0.0203,0.010960000000000001,0.08465,0.17300000000000001,0.60101,0.07725,0.01312,0.01935,0.25871,0.015960000000000002,0.41981999999999997,0.58658,1.0 COC1=CC(=O)O[C@H]([C@@H]1O)CCC2=CC=CC=C2 VJCNEDVMYQCMBK C14H16O4 C14H17O4 248.104854 249.11213 [M+H]+ Orbitrap 15.0 train True +4 222745 MassSpecGymID0402874 99.167496,113.097778,115.335938,119.141808,125.008331,125.690094,127.059288,137.149979,139.13652,143.372513,151.228439,154.137817,156.981537,166.137329,169.378571,175.024902,177.227325,179.180481,181.286774,182.351532,184.089722,184.853149,185.766586,187.042862,198.151428,203.174133,207.174896,209.955505,213.138031,215.817627,220.364807,221.241333,229.167969,233.405731,235.26358,239.173523,240.216827,251.301239,258.209656,261.220337,265.118286,269.204498,277.451508,278.189362,279.181549,284.200012,285.063232,291.247223,311.40567,325.27002,338.01062,339.500641,343.517487,346.267487,347.370392,349.523407,351.421936,352.206512,353.321503,361.403595,363.366425,364.51062,373.443726,375.475311,377.319214,378.195557,390.534393,391.231873,392.414368,394.026733,403.383942,405.48111,406.357147,407.443359,409.015411,415.43338,418.451355,422.309357,424.538208,435.235107,444.615417,445.252197,447.030334,448.500732,457.682129,458.316986,459.981293,461.491272,462.374512,463.476715,464.367188,467.504242,468.551819,478.328247,485.474335,486.641571,487.523041,500.688293,504.420837,505.381012,506.174591,514.003662,521.506653,522.440979,523.474487 9.462818320386248e-05,7.899279859148006e-05,0.0003050032762566317,0.00018367076078717507,0.015690892534377835,5.358692589891229e-05,0.00017454789005894885,5.71449482207976e-05,0.00017750390707797626,4.2582939509450794e-05,0.00021987987213892065,7.76524246408472e-05,8.10247902520191e-05,0.0026231467180702975,0.00032253619972258174,0.00014557328116400082,5.318707781269796e-05,7.336554473051612e-05,0.0001522767551743194,5.8821569415855814e-05,1.0,0.004634683246468594,0.00016585307349893373,0.000202695100724657,0.00015454447896814596,7.247220840995387e-05,8.854043914681099e-05,0.00019470908630845877,0.0001472822759413372,0.00021204059595774405,0.00020723331673383133,0.00012343135960329204,0.00015283066398534683,6.703602767194912e-05,0.00011886411679854427,0.00039721724870083884,0.0003194187667793506,0.00023347639310135972,0.004438533822701149,0.0001349101600196332,0.0003289251337678568,0.00016917932749621866,0.00015547252760731976,0.0006180385313501528,0.0002864030088370743,8.046603149952975e-05,0.0003052013997849901,0.00019685223708103253,0.00026754694789240066,0.00025288621417706504,8.527750349932309e-05,0.0010036547646781306,0.00010362194468416511,4.634831392703176e-05,0.00018432586417692102,7.676041008544733e-05,0.00011754948678917837,7.856447828607648e-05,0.00024297082703340572,0.00010832114544555539,0.0002658671062886341,0.00012261827777084453,0.00014407199531434994,0.0003624071045992577,0.00010957681194220029,0.00015545712287295843,0.00011374670745826251,0.0003053988661477673,0.0018849418279294813,7.49303987123569e-05,0.00010191426572479129,0.0002683371285451003,0.0004994773961337811,0.0002454087477919859,0.00033805946177655686,0.00018398210264550965,0.00011726552732566412,0.0002546892222893244,0.00012848610775935808,0.000175238736119677,6.640952585298875e-05,0.00013515278347072448,0.00011908871577374882,0.00015694434210820988,0.000435306515241047,0.0001758623609807193,0.00014830483599341982,0.0006607224126823293,0.0019174590425175538,0.000244955328816497,0.000749872695541375,0.00020758228355189447,0.0006952963191386374,9.171845324111705e-05,0.000956944163692215,0.0009489687665145143,0.00013184179742220482,0.00035993985076431277,0.9179913667101959,0.006776160500798829,0.0005182874480537649,0.00031151469585601906,0.008621235689480714,0.010100467341741992,0.0006589597414529214 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C SULIDBRAXVDKBU C26H52NO7P C26H53NO7P 521.348724 522.356 [M+H]+ Orbitrap train False +5 182681 MassSpecGymID0271110 370.200989,376.247986 0.005,1.0 CC[N+]1(CC2(CCC(C34C2CC(C31)C56C4CC(C(C5)C(=C)C6O)O)O)C)[O-] DEMQJEXKIJFBRD C22H33NO4 C22H34NO4 375.242724 376.25 [M+H]+ Orbitrap train False +6 129823 MassSpecGymID0193647 55.05407,65.038383,82.065025,83.048874,93.033226,120.044319,136.039078,163.050049,186.09111,189.06575,190.060852,202.06105,204.076889,214.059158,215.069138,216.077301,227.081619,229.09816,230.056335,241.097382,242.092972,243.063705,244.071686,246.123672,257.115662,258.123596,270.08728,272.103088,286.119293,328.165863 0.49546,0.13574,0.05327,1.0,0.39665999999999996,0.17345,0.06138,0.15583,0.059219999999999995,0.06103,0.06747,0.13716,0.38297,0.0593,0.2647,0.16192,0.13722,0.05295,0.131,0.0672,0.0687,0.0521,0.25896,0.21273,0.07399,0.14746,0.28416,0.16431,0.19129000000000002,0.07095 CC(C)/C=C\1/C2=NC3=C(C=CC=CO3)C(=O)N2C(C(=O)N1)C(C)C CCHUDPANZXHQCS C18H21N3O3 C18H22N3O3 327.158294 328.16557 [M+H]+ Orbitrap 45.0 train True +7 80673 MassSpecGymID0102883 149.06047,165.05499,188.07117,189.07855,190.07646,190.08456,206.08269,247.0771,275.07117,336.12683,354.13382,354.18814 0.07707707707707707,0.026026026026026026,0.1831831831831832,0.1981981981981982,0.016016016016016016,0.031031031031031032,0.037037037037037035,0.031031031031031032,0.03803803803803804,0.01901901901901902,1.0,0.024024024024024024 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 GPTFURBXHJWNHR C20H19NO5 C20H20NO5 353.1263232 354.1335992 [M+H]+ QTOF 6.0 train True +8 119378 MassSpecGymID0178586 81.06992,83.0855,95.08551,97.1011,109.10131,111.11712,112.08708,114.09138,123.11675,125.13229,128.10687,135.08089,135.11749,142.12277,149.13243,155.07083,156.13806,170.1553,184.17017,198.18649,212.20129,226.2162,240.23245,254.24812,268.26379,282.27905,284.29559,285.29837,303.30511,304.30801,310.31061,321.31531,322.31885,338.34335,339.34528,340.35336 0.0152705,0.0219207,0.01951928,0.03162571,0.01688374,0.024425699999999998,0.018577859999999998,0.01572098,0.01473842,0.01334084,0.01500233,0.01808268,0.020207419999999997,0.01425956,0.01609202,0.02671574,0.01397649,0.0134657,0.0140219,0.01307552,0.01629066,0.0183778,0.01609627,0.01607357,0.01395166,0.015794060000000002,0.08143697,0.01555072,0.07813457,0.01781239,0.03321625,0.21010853999999998,0.046459200000000006,1.0,0.27097698000000003,0.04983396 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N UAUDZVJPLUQNMU C22H43NO C22H44NO 337.334459839844 338.341735839844 [M+H]+ QTOF 10.0 train True +9 83221 MassSpecGymID0106437 271.09674,272.10101,273.10202,312.08658,312.09958,313.10757,313.15869,314.11063,315.11163,354.1015,355.11734 0.3863863863863864,0.07607607607607608,0.009009009009009009,0.012012012012012012,0.04504504504504504,1.0,0.016016016016016016,0.19119119119119118,0.031031031031031032,0.005005005005005005,0.1941941941941942 CC(=O)OC1=CC=C(C=C1)/C=C/C2=CC(=CC(=C2)OC(=O)C)OC(=O)C PDAYUJSOJIMKIS C20H18O6 C20H19O6 354.1103388 355.1176148 [M+H]+ QTOF 6.0 train True +10 58301 MassSpecGymID0074571 58.9949,62.0184,62.9899,65.0385,67.0542,77.0385,78.0134,78.0463,78.9943,79.0542,80.0619,85.0106,89.0385,90.0464,91.0542,92.062,93.01,93.0335,93.0699,94.0413,94.962,95.0491,97.0049,97.0107,99.0263,103.0542,104.062,105.0699,106.0413,107.049,108.0568,109.0048,109.0104,109.0646,110.0183,110.9662,111.0263,119.0492,119.0604,119.0855,120.0569,121.0105,121.0283,121.0648,122.0184,122.0362,122.0726,123.0263,123.044,124.0341,124.9821,126.0135,127.0154,134.0184,135.0262,136.0341,136.0518,137.0419,138.0134,138.0497,139.0212,141.0311,141.0368,142.9926,152.0292,152.9827,152.9923,153.0368,154.0079,154.0446,154.9982,155.0263,157.0082,166.9985,167.0258,167.9792,168.006,168.9871,169.0313,169.9857,169.9949,170.9933,173.0361,181.9947,182.9665,183.9742,184.9819,185.0267,185.0362,185.9898,186.9977,187.0423,187.051,197.0379,199.0518,200.0055,200.9775,201.0038,201.0134,201.058,202.9925,214.9928,215.0293,215.0467,216.0006,216.0275,216.9541,217.0083,217.0352,217.0624,218.0161,219.0239,230.9697,231.0238,232.0317,233.0395,234.9647,246.9647,247.055,248.9802,264.9751,278.9908,297.0014,311.017 0.00107296,0.0223155,0.00206035,0.01803409,0.00816381,0.0034131,0.00270147,0.012289369999999999,0.19566984999999998,0.020339160000000002,0.00248734,0.00248243,0.00243318,0.00111302,0.06269131,0.01476463,0.00481134,0.0139538,0.01038548,0.0085729,0.00509995,0.00683612,0.00249934,0.00306743,0.0032833899999999997,0.00950112,0.12575959,0.22072431,0.00213714,0.01704042,0.00234535,0.028733050000000003,0.00516702,0.00516996,0.00234402,0.0023910100000000003,0.00665054,0.00374232,0.00366251,0.0027276899999999996,0.00351829,0.00842851,0.00713701,0.03087927,0.02433167,0.01706949,0.01674009,0.07246296,0.01251085,0.01249431,0.7644514800000001,0.00254408,1.0,0.0013469600000000001,0.0083992,0.047019460000000006,0.0054604399999999996,0.25110703,0.01471204,0.043160119999999996,0.32063969,0.00390785,0.00232485,0.84426513,0.00323711,0.006424760000000001,0.00287478,0.0035030099999999995,0.00542369,0.00291495,0.00414774,0.0012492599999999999,0.03097047,0.0037662800000000003,0.00313479,0.03661376,0.00246604,0.06379222000000001,0.00652157,0.0076577799999999994,0.04908805,0.00254208,0.00585716,0.0052724700000000005,0.00217927,0.00331395,0.00558007,0.013255870000000001,0.02867771,0.0069479599999999996,0.009791349999999999,0.01470925,0.0017768500000000002,0.06326337,0.03392641,0.42348881,0.00449194,0.03428559,0.07034597,0.022308309999999998,0.01334136,0.00331355,0.0049438500000000005,0.00244993,0.023545609999999998,0.0105149,0.00899138,0.0120355,0.12415532000000001,0.01205037,0.0025413799999999998,0.05294228,0.01829323,0.00722544,0.06656029000000001,0.07201075,0.0035045,0.20375943,0.0162455,0.01356026,0.03890056,0.18724350999999997,0.14295637,0.02063779 CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)(=O)C ZDHYERRNXRANLI C10H15O5PS2 C10H16O5PS2 310.00982400000004 311.0171 [M+H]+ Orbitrap 45.0 train True +11 142421 MassSpecGymID0210637 43.017925,50.015148,51.022953,52.030788,53.038578,69.03344,79.017792,79.0233,80.025696,81.033463,93.057281,96.04435,97.028404,97.076065,104.049568,108.020584,109.076035,115.054314,116.062027,117.057335,128.062057,129.057419,129.06987,130.065247,132.044388,142.065186,143.04689,143.072968,143.093781,143.099564,144.056976,153.057343,153.071701,154.06514,156.044342,157.051956,160.076202,169.076538,169.960068,170.060135,170.077255,171.067993,171.975769,172.959961,181.052261,181.959946,182.955429,197.954941,198.054916,198.075836,199.062927,205.960022,207.975906,209.955078,221.991547,222.975464,223.970963,231.975739,234.97496,249.986099,259.970306,277.982269 0.00494,0.00732,0.05138,0.01915,0.12783,0.02561,0.14679,0.0036,0.013560000000000001,0.12461,0.03309,0.00613,0.051699999999999996,0.00396,0.00501,0.0304,0.00659,0.02947,0.02045,0.02549,0.014110000000000001,0.01022,0.01428,0.009479999999999999,0.00527,0.043789999999999996,0.006860000000000001,1.0,0.00499,0.00774,0.52433,0.0864,0.00374,0.00602,0.01383,0.0051600000000000005,0.00441,0.00582,0.046479999999999994,0.27404,0.009260000000000001,0.12445,0.01575,0.01423,0.01398,0.025470000000000003,0.01851,0.0301,0.03536,0.0037099999999999998,0.02387,0.00481,0.03948,0.10961,0.06064,0.44359000000000004,0.00869,0.16612,0.00901,0.36783,0.01882,0.00532 CC1=CC(=NN1CC2=CC=C(O2)C(=O)NC3=CC(=CC=C3)Br)C HJESFMONCIKKSO C17H16BrN3O2 C17H17BrN3O2 373.042594 374.04987 [M+H]+ Orbitrap 60.0 train True +12 175694 MassSpecGymID0250565 51.023682,77.038673,79.054527,83.396523,92.900261,106.041183,106.065117,107.048981,123.964844,130.854019,133.926422,133.949966,134.059738,135.043365,151.937469,151.960449,152.070282,157.988419 0.000330424605317185,0.0004175340274066749,0.0004991933371915201,0.000276015857055563,0.0005182225428653642,0.0004251087597622827,0.0011479414510138825,1.0,0.0003350433445584093,0.00026548513158557163,0.0005392839938053469,0.0014832619199267652,0.021796569477615973,0.003289466087599932,0.0013257629118010174,0.001122907884326447,0.28671682925398584,0.00027850997624582406 C1=CC(=CC=C1CC(=O)N)O YBPAYPRLUDCSEY C8H9NO2 C8H10NO2 151.063724 152.071 [M+H]+ Orbitrap train False +13 51670 MassSpecGymID0066230 53.03846,78.03422,80.04989,81.05332,96.04483,123.0559,124.0594 0.019,0.03,0.262,0.011000000000000001,0.048,1.0,0.073 C1=CC(=CN=C1)C(=O)N DFPAKSUCGFBDDF C6H6N2O C6H7N2O 122.048021851563 123.055297851563 [M+H]+ QTOF 10.0 train True +14 148256 MassSpecGymID0216692 55.029251,103.05468,118.06488,120.080444,123.011887,123.023621,123.033546,123.039528,123.044464,140.050308,142.06459,180.101379,199.091431,208.111832,220.060883,220.111679,220.132477,220.151291,220.161804,220.175797,221.114838,242.097107,242.143066,242.154938,243.100693,359.154846 0.0023899999999999998,0.00647,0.0033,0.0022,0.00197,0.5755,0.01095,0.00664,0.005809999999999999,0.0035099999999999997,0.00517,0.00383,0.00502,0.00513,0.00491,1.0,0.01697,0.00947,0.00928,0.00264,0.00415,0.59532,0.00509,0.00529,0.0019,0.0028699999999999997 C1=CC=C(C=C1)C(CNC(=O)C2=CC=C(C=C2)F)C3=CNC4=CC=CC=C43 RRDHFCQLLKJUHZ C23H19FN2O C23H20FN2O 358.148144 359.15542 [M+H]+ Orbitrap 20.0 train True +15 92885 MassSpecGymID0124774 153.018005,171.029007,177.054993,179.033997,285.075989,303.087006,303.140991,352.158997,352.17099 0.058,0.009,0.18,0.045,0.019,1.0,0.043,0.006,0.006 COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O AIONOLUJZLIMTK C16H14O6 C16H15O6 302.082724 303.09 [M+H]+ Orbitrap train False +16 12983 MassSpecGymID0016201 129.01,138.9946,139.0058 0.08174749,1.0,0.18146877 CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCC(=O)O FSQKKOOTNAMONP C21H18ClNO6 C21H19ClNO6 415.082224 416.0895 [M+H]+ Orbitrap 60.0 train True +17 33493 MassSpecGymID0040957 72.0807,90.0339,92.0494,93.0573,100.1121,108.0443,113.0027,120.0444,126.0105,128.0261,129.0104,140.9976,144.0211,147.0554,148.0631,154.0054,156.0211,157.0249,168.0085,168.9925,170.0004,182.0243,183.0321,184.016,187.003,211.0269,212.0347,227.0581 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161.104919,169.145447,171.14621,173.203308,184.095749,185.143372,187.284515,189.168976,199.194382,203.180786,211.204437,213.181442,215.22258,227.187073,231.110413,239.310394,241.265076,245.211823,249.291321,255.237976,257.130676,266.340515,268.268005,269.436951,271.20752,275.091858,290.129669,292.348267,293.357025,294.320435,295.212769,301.829956,312.391174,313.282654,320.350739,327.571045,330.472565,354.374695,356.405029,357.307861,361.328308,364.241333,365.104736,385.354645,387.280914,388.142242,389.28656,390.276062,392.258423,393.140411,394.101105,394.920837,401.327606,406.398804,415.389252,418.393188,419.098267,420.65155,438.547943,439.431488,448.369385,450.398834,454.21814,457.455353,464.372864,466.34494,485.228516,499.483154,506.589722,508.411682,510.393524,519.797424,580.971619,594.074585,599.334106,606.676453,614.638794,628.910767,633.875977,637.530396,638.561401,674.96875,717.634033,718.604126,722.632568,731.798706,735.520386,736.293945,743.556519,760.557739,761.654663,762.404907,769.07019,778.717041,779.713989,780.816406 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CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC QIJJGYHBXLEBJV C45H80NO7P C45H81NO7P 777.567724 778.575 [M+H]+ Orbitrap train False +19 22391 MassSpecGymID0027556 65.0385,80.0494,90.0337,92.0494,93.0573,107.0603,117.0447,133.0636,134.0712 0.06737045,0.01713973,0.00124863,0.33947246,0.06623776,0.06388006,0.00743828,0.012738000000000001,1.0 C1=CC=C2C(=C1)NC(=N2)N JWYUFVNJZUSCSM C7H7N3 C7H8N3 133.06402400000002 134.0713 [M+H]+ Orbitrap 75.0 train True +20 92540 MassSpecGymID0124187 153.018005,177.054993,179.033997,215.016006,285.075012,301.071014,303.085999 0.062,0.167,0.039,0.014,0.016,0.01,1.0 COC1=C(C=C(C=C1)C2CC(=O)C3=C(C=C(C=C3O2)O)O)O AIONOLUJZLIMTK C16H14O6 C16H15O6 302.082724 303.09 [M+H]+ Orbitrap train False +21 227096 MassSpecGymID0408424 166.190186,182.975784,185.2771,186.030365,189.203354,203.207443,215.044205,243.787476,262.143921,266.241699,267.370972,269.41217,285.20636,293.364441,294.361755,312.618591,313.303833,338.394592,356.411987,361.274933,364.323181,369.132507,385.079163,386.335358,387.290771,388.35022,389.36264,390.259644,392.266418,393.239746,394.294067,398.366638,415.349945,416.211365,418.376587,446.651947,448.476715,466.424042,510.37854,595.699829,615.500854,616.393311,637.547852,655.607422,735.63269,760.577026,761.262695,763.400269,778.747803,779.588623,781.983643 0.00043202138785842023,0.0005981082519544442,0.0021304935432472126,0.0025762491306121887,0.000930337854734918,0.0012296276010724293,0.0008299812431798818,0.0016880175476558384,0.0012360146056336085,0.0018956998144789058,0.0008816357382403386,0.0011338382930916593,0.00118466141335094,0.0008935352494568597,0.010858506843891048,0.0018647735954565982,0.0009943465263707433,0.0007304331310686248,0.0013902919502422452,0.04207017715489211,0.025728566064535937,0.0016472256137790202,0.0005535478706701916,0.001966827314053037,0.39592388223259034,0.003892506713130876,0.004803049453872227,0.04835564901651945,1.0,0.01459939709341851,0.009855935035865588,0.0005926589907779798,0.013465185758046179,0.0021348348723500762,0.17362381653548067,0.0010858540469987315,0.0005329861475025338,0.005063739858108074,0.007654882648623178,0.000615439524359469,0.001354903563394237,0.004206920722197731,0.015175099969742326,0.0012658220164703943,0.0038271298193020132,0.222253683384243,0.007113131786254951,0.0010732301303104281,0.011400283851763676,0.0027827532877979944,0.001571773208971323 CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC QIJJGYHBXLEBJV C45H80NO7P C45H81NO7P 777.567724 778.575 [M+H]+ Orbitrap train False +22 124031 MassSpecGymID0185461 55.054142,57.033287,57.069717,67.053993,69.069641,71.048897,73.028137,81.069656,85.028252,93.06974,95.049248,95.085266,95.092125,95.095871,99.043739,109.100983,113.059464,113.095879,113.104286,119.085274,137.09584,153.018051 0.0146,0.01363,0.01746,0.06419,0.08311,0.051210000000000006,0.01106,0.01265,0.0111,0.03328,0.01141,1.0,0.01867,0.011930000000000001,0.02153,0.14962999999999999,0.02617,0.95532,0.0158,0.013040000000000001,0.05917,0.02724 CCC(C)C(CC(CC(=O)OC(CC(CC(=O)O)O)C(C)CC)O)OC1C(C(C(O1)CO)O)O VQFBAKAPQDNJNU C23H42O11 C23H43O11 494.272714 495.27999 [M+H]+ Orbitrap 60.0 train True +23 173694 MassSpecGymID0247788 54.610222,64.159607,65.038857,66.046791,67.042091,69.045303,74.931198,78.034286,80.049728,83.029343,92.049637,93.057442,96.044456,97.044868,107.029137,108.036858,108.055748,110.060257,111.013786,116.990097,119.060463,122.00563,124.021553,126.928902,130.805084,135.055435,142.562714,143.005844,143.451538,144.055603,145.039566,145.075958,148.055115,149.063461,156.98497,160.087982,170.016678,175.050079,175.066528,176.074493,182.016068,184.032516,184.072296,185.082047,191.037048,193.071869,197.026001,198.071136,199.080338,200.08696,202.077423,211.043015,211.062805,213.076996,216.057098,218.04747,225.044785,234.048492,235.056183,238.053757,239.038147,245.103134,250.055161,261.090881,262.04425,263.060486,266.048767,270.098175,293.119995,296.059143,302.069031,303.077759,308.083374,314.04776,319.06546,323.070038,336.073425,336.7659,341.05954,354.085785,361.067139,369.149719,389.062561,412.09671,413.104614,446.084198 0.0005181052228681606,0.0005771166308938017,0.0012245987635093173,0.006896566148576384,0.0025394326927084755,0.0009513535349551461,0.0006164077709210008,0.0006235787774658888,0.002802668391293741,0.0037697085030658295,0.005854379864052656,0.2465046945442534,0.008472096044876158,0.000601468173952484,0.01795470642870279,0.005486716382657459,0.0011575199731206772,0.002277242765911007,0.0061661692527856,0.004580032242638177,0.0010365092376756915,0.003290296836346127,0.10166709468611981,0.0005724853558335616,0.0005910104560745223,0.0024928211501667034,0.0008838265566574504,1.0,0.0008623135370227863,0.00139640412864726,0.0011156891016088303,0.0024633901441387255,0.006769728970313677,0.0006704891119470313,0.008112051757934906,0.0006533085754332371,0.011503041477848835,0.0012398371524172044,0.02027452704597407,0.014166472825396001,0.0012268397030545948,0.020063131748869558,0.0007580351501825395,0.059651569755742075,0.0009187852135637796,0.0012450660113561853,0.000605950053043039,0.00849644758793484,0.0006329907235560543,0.06505044130822465,0.003401596833761577,0.010339097478031696,0.0009249104483208715,0.03468107919465414,0.00472061385011192,0.004681322710084721,0.0007185946141856553,0.004767972372502118,0.005966576237286216,0.014573875634727451,0.002627277522883354,0.0012746464133538485,0.0006303015961017214,0.001346505874772414,0.0025563144372828996,0.0008224248131168466,0.0037915203146398637,0.24673506312950794,0.0027479894663889693,0.009652025413449611,0.001005733667920547,0.030794543043294504,0.0009531462865913681,0.0029026142950131176,0.007837013777744511,0.049801893474398985,0.0006537567633422926,0.0006534579714029223,0.0030700871770301904,0.0008439378327515108,0.00383275360227297,0.0005824948858024677,0.004814135727134835,0.012543733802675712,0.012673708296301807,0.5403051651714371 CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC=CC=N3)CC4=C(C=CC=C4Cl)F CPJZOLJMYKSBPF C20H17ClFN5O2S C20H18ClFN5O2S 445.077724 446.085 [M+H]+ Orbitrap train False +24 229111 MassSpecGymID0411146 91.053978,93.070145,95.085678,97.100922,101.971733,103.878212,105.070084,109.101517,118.496445,119.085472,120.965912,121.10096,123.116882,124.999458,130.193466,131.085281,133.101349,135.117188,144.942078,145.101028,146.981873,147.118179,154.119293,157.102448,158.613968,159.11702,171.11908,176.210052,176.48143,184.073639,185.255234,185.968521,189.167725,199.145386,203.17952,207.998398,209.002731,224.249176,239.238266,269.227386,306.760773,306.786285,313.274139,326.269196,339.289215,365.162445,367.284515,374.268555,426.76416,459.25235,514.90033,558.470154,576.508789,577.510864,599.503418,737.445251,783.428162 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38500 MassSpecGymID0046894 43.029075,60.055624,60.080776,60.093352,91.054227,106.065126,108.080776,116.049476,133.076025,150.102574,158.071274,175.097823,192.124372 0.03403403403403404,1.0,0.05905905905905906,0.03303303303303303,0.01001001001001001,0.03303303303303303,0.01701701701701702,0.03203203203203203,0.12512512512512514,0.03803803803803804,0.01001001001001001,0.02002002002002002,0.01901901901901902 CC1=CC=CC=C1N=C(N)N=C(N)N SQZCAOHYQSOZCE C9H13N5 C9H14N5 191.1170959034 192.1243719034 [M+H]+ QTOF 20.0 train True +29 230115 MassSpecGymID0412628 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CC1=CC(=C(C=C1)C(C)C)OCCNC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C CPAITHGIZYENCB C25H31N3O3 C25H32N3O3 421.236724 422.244 [M+H]+ Orbitrap train False +33 16691 MassSpecGymID0020481 55.029,55.0542,56.0368,57.0447,58.0287,58.0651,69.0083,69.0447,69.9923,70.0525,71.0603,72.0444,83.024,83.0855,85.076,96.0556,101.0346,114.0662,115.0503,126.0299,128.0818,171.0876 0.00283865,0.036434959999999995,0.0034932,0.0028635500000000003,0.00690149,0.006882200000000001,0.00280063,0.00245358,0.00267342,0.00271885,1.0,0.03279145,0.05473159,0.028232590000000002,0.58838028,0.00152276,0.07038417,0.055619440000000006,0.0012928400000000002,0.0012017899999999999,0.013847110000000001,0.65265897 CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C CAWXEEYDBZRFPE C12H20N4O2 C12H21N4O2 252.158624 253.1659 [M+H]+ Orbitrap 60.0 train True +34 82226 MassSpecGymID0104871 64.02441,67.02139,68.99003,68.99662,69.0019,69.03204,69.03888,77.03987,79.05256,83.01592,88.94614,89.03905,90.04022,90.50365,91.11618,92.99678,93.0315,97.02289,97.02956,97.03556,103.04874,108.05067,115.05204,117.02516,117.03361,117.43025,118.04076,123.04354,124.04895,125.02056,127.05717,134.03667,135.04282,139.05617,145.026,145.03311,151.05548,152.0656,153.01149,153.02159,155.0119,159.03917,165.0148,289.06226,289.07892,289.08585 0.028999999999999998,0.043,0.023,0.071,0.018000000000000002,0.057,0.022000000000000002,0.08199999999999999,0.031,0.08,0.034,1.0,0.15,0.018000000000000002,0.022000000000000002,0.024,0.027000000000000003,0.025,0.032,0.038,0.049,0.026000000000000002,0.031,0.085,0.08800000000000001,0.018000000000000002,0.043,0.027000000000000003,0.055,0.027999999999999997,0.018000000000000002,0.031,0.063,0.03,0.022000000000000002,0.018000000000000002,0.024,0.049,0.156,0.14400000000000002,0.064,0.055,0.028999999999999998,0.051,0.08,0.03 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C(CSC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N ILRYLPWNYFXEMH C7H14N2O4S C7H15N2O4S 222.067424 223.0747 [M+H]+ Orbitrap 60.0 train True +37 112793 MassSpecGymID0166617 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CC1C2=CC(=C(C=C2CCN1)OC)OC HMYJLVDKPJHJCF C12H17NO2 C12H18NO2 207.125934 208.13321 [M+H]+ Orbitrap 60.0 train True +38 55780 MassSpecGymID0071807 111.044609,124.055382,130.066315,131.073669,132.080414,139.075638,141.018356,143.073105,144.081207,145.085495,148.077255,149.076752,152.047485,156.043213,159.069031,160.075943,161.082993,162.091965,163.07576,166.086456,167.071274,172.076477,173.083344,174.09256,175.094238,176.104141,178.083389,186.091187,187.098602,188.107147,189.10997,190.086075,192.102371,193.104477,195.066788,196.06955,197.070663,198.09111,199.095383,200.107056,201.107269,204.102493,205.106003,207.103607,210.091919,211.097778,212.107574,214.111343,215.116928,216.122528,222.110107,223.117157,224.128815,225.13002,226.121231,227.119644,228.123871,229.134659,236.128571,237.131073,238.124084,248.106857,249.115402,250.122208,251.121567,252.13205,253.131729,254.13913,261.113129,262.12149,263.126251,265.133026,266.140594,267.146576,274.123718,276.138092,277.142487,288.137665,289.144836,290.120575,296.127319,304.132568,305.135742,305.167999,308.165894,316.133728,322.144531,323.14978,333.158051,334.145538,336.1586,337.161469,348.158356,349.1604,350.162811,354.168274,355.177185,365.185913,366.187561,367.19223,368.150116,368.184265,369.154816,369.185211,380.184631,382.18924,397.212708,398.214752,399.216309,404.165161,434.178955,435.181549,436.195007,437.195862,448.196625,449.199463,450.205475,577.252014,578.256348,607.259827,608.265869,608.945007,609.094238,609.154724,609.202515,609.282532,609.733704,610.098572,610.157227,610.285889,611.286621,612.287354,613.293579 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CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC QEVHRUUCFGRFIF C33H40N2O9 C33H41N2O9 608.2737239999999 609.281 [M+H]+ QTOF train False +39 2176 MassSpecGymID0002604 76.9789,134.0964 0.00951264,1.0 CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl STEPQTYSZVCJPV C14H16ClN3O C14H17ClN3O 277.098224 278.1055 [M+H]+ Orbitrap 80.0 train True +40 171204 MassSpecGymID0244062 53.03891,58.30407,61.693272,73.953468,79.054451,81.070084,82.396767,91.053932,103.054192,104.061707,104.28521,105.069763,107.049004,109.064796,118.041397,119.048523,120.0569,121.064659,122.072304,127.075287,131.048996,133.064667,134.072403,135.043716,135.080292,137.059479,137.095795,138.067474,139.465759,149.059738,150.067368,152.106308,154.085846,155.069946,165.090866,176.070862,180.102249,182.117157,208.095245,209.034332,268.452515,286.143066,318.169189,336.180237 0.0028883098580197377,0.001471500896372025,0.0014870449199252504,0.0015572808782027886,0.03530911305801605,0.14670161577246313,0.0017202052732236347,0.008451343176346372,0.024892890163626755,0.002659179436753671,0.0020644766096987797,0.09733379696741858,0.012767400382958684,0.019412758304250658,0.016357494119177755,0.0035935479636753443,0.01625329159091354,0.018699460334530415,0.009515820937454303,0.006968903893029484,0.002359237352634021,0.08226242687112623,0.06001029359781969,0.030571640101738514,0.03723829909234416,0.0021076544529021845,0.0026729963465787604,0.0373897093958441,0.0015762791292122864,0.0037829547691942784,0.39162361355945474,0.0026188801164304934,0.002213584094894537,0.014172119548509443,1.0,0.0022377636870884433,0.012844544796148766,0.06782836174051612,0.00250431490579746,0.0017075397725506362,0.001600458721406193,0.033048321187885796,0.4750737189709626,0.04153881227540325 COC1=C(C=C(C=C1)CCNC(=O)C2CCCCC2C(=O)O)OC YWDCGKQJXZBZGP C18H25NO5 C18H26NO5 335.173724 336.181 [M+H]+ Orbitrap train False +41 14575 MassSpecGymID0018053 60.0441,159.9715,160.9792,182.024,187.9665,216.9933,218.0007 0.01594293,0.56871562,0.014396899999999999,1.0,0.12056435,0.01469284,0.02674964 CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC XKJMBINCVNINCA C9H10Cl2N2O2 C9H11Cl2N2O2 248.011924 249.0192 [M+H]+ Orbitrap 55.0 train True +42 170587 MassSpecGymID0243301 57.619511,64.32299,65.356644,69.033752,82.39035,89.588181,93.130814,117.057297,118.641243,132.080612,133.063705,157.087784,183.032974,185.083511,200.106659,208.75058,241.132172,260.16098,293.289673,382.132263 0.00022322402894720355,0.00021779608903359376,0.00020694020920637412,0.0010195480471063766,0.00022995241279844905,0.00019450118023768497,0.00020829719418477658,0.0008933484441149483,0.00023571959895665948,0.07794974044269826,0.00030645244095588734,0.00035666088515677813,0.0010129892863774313,0.0002841752708937804,1.0,0.0009476278432510465,0.002695028708148039,0.0004426032671222668,0.00022927392030924783,0.19126296175089058 CC1=CC(=C(C=C1)C)C2=NC(=C(O2)C)CSC3=NC4=C(N3C)N=CNC4=O OGNQOWNBNTWYJN C19H19N5O2S C19H20N5O2S 381.125724 382.133 [M+H]+ Orbitrap train False +43 74380 MassSpecGymID0094830 68.99197,77.0418,99.0428,105.0378,111.04939,112.04723,115.04118,119.04675,120.04819,123.04376,124.02526,124.0459,124.05338,127.03778,139.03999,140.00023,140.04318,141.04126,143.04813,147.04494,151.03842,151.07314,159.03807,163.03749,165.05553,179.07957,180.07701,181.04541,189.04794,207.04332,207.06032,207.07407,244.06752,249.07143,273.06647,273.08081,291.08197,291.09534 0.021,0.027999999999999997,0.02,0.025,0.04,0.024,0.027000000000000003,0.049,0.027000000000000003,0.496,0.042,0.037000000000000005,0.038,0.027999999999999997,1.0,0.018000000000000002,0.091,0.040999999999999995,0.05,0.022000000000000002,0.068,0.05,0.03,0.045,0.141,0.025,0.027999999999999997,0.026000000000000002,0.026000000000000002,0.033,0.024,0.057999999999999996,0.044000000000000004,0.027000000000000003,0.032,0.019,0.24100000000000002,0.057999999999999996 C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O PFTAWBLQPZVEMU C15H14O6 C15H15O6 290.0790386 291.0863146 [M+H]+ QTOF 10.0 train True +44 128697 MassSpecGymID0192120 42.2374,42.239754,165.054855,248.091415,250.106552,320.129272,337.131409,338.139282,379.166046,380.150055,397.176056,421.172638,439.187317 0.0152,0.02144,0.01466,0.01232,0.00525,0.005829999999999999,0.0268,0.58533,0.03072,1.0,0.02688,0.00473,0.02289 CC(=O)N/C=C(/CC1=CC2=C(C(=C1)OC)OCO2)\N(CC(=O)CC3=CC=CC=C3)C(=O)C HATJVFBKNDNVNS C24H26N2O6 C24H27N2O6 438.179084 439.18636 [M+H]+ Orbitrap 15.0 train True +45 12852 MassSpecGymID0016054 115.0587,130.0687,142.0875,156.0847,166.0858,174.06,184.0968,194.1529,200.0743,202.0904,203.092,204.0863,217.1002,219.1175,220.1197,221.1105,226.1252,238.1442,239.1467,245.0987,246.0876,252.1036,263.1067,264.1074,313.1632,315.1736,341.153,342.1413,359.1651 0.045685279999999995,0.35736041,0.05786802,0.18832487,0.07664975,0.16192893000000003,0.1284264,0.041624369999999994,0.20253807,1.0,0.13502538,0.058375630000000005,0.15837563,0.85228426,0.07005076,0.07817259,0.05025381,0.15888325,0.04771574,0.1035533,0.04670051,0.048730960000000004,0.33096446999999996,0.05583756,0.08477157,0.26091370999999997,0.055329949999999996,0.15482234,0.39796954 CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)O)N)/C(=O)O)C DHSUYTOATWAVLW C16H26N2O5S C16H27N2O5S 358.156224 359.1635 [M+H]+ QTOF 20.0 train True +46 66058 MassSpecGymID0083799 63.0227,65.0384,77.0385,79.0542,89.0384,91.0542,94.0412,95.0492,103.054,105.0447,107.0491,115.0542,120.0448 0.034186589999999996,0.8533613800000001,0.25552447,0.15361509,0.04832748,1.0,0.050126809999999994,0.04200368,0.07701558,0.31649389,0.14715351,0.04372996,0.025861179999999998 CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O PTGXAUBQBSGPKF C19H25NO2 C19H26NO2 299.18852400000003 300.1958 [M+H]+ Orbitrap 102.066572 train True +47 103161 MassSpecGymID0148776 61.0102,111.079,127.0395,151.0726,179.0699,197.0814,197.1987,197.2099,280.9182,281.0301,358.9373 0.014934929999999999,0.02005005,0.22880880999999997,0.0167968,0.08199199,1.0,0.017867869999999998,0.01145145,0.020650650000000003,0.01011011,0.09603604 C=C[C@@H]1[C@@H]2CCOC(=O)C2=CO[C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O VSJGJMKGNMDJCI C16H22O9 C16H23O9 358.126424 359.1337 [M+H]+ QTOF 10.0 train True +48 10364 MassSpecGymID0013165 53.0385,55.0541,65.0386,67.0416,80.0494,82.0651,83.0855,92.0496,107.0603,108.0443,109.0759,110.06,125.0713,135.0553,136.0393,151.05,153.0657 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51.238541,51.241646,92.049202,94.06459,119.060089,151.031708,173.542175,188.070068,204.064575,235.053406,265.130707,268.143555,274.100983,310.118103,312.08017,326.095978,354.091248,461.164825,462.169037 0.014870000000000001,0.022860000000000002,0.013080000000000001,0.032240000000000005,0.01336,0.01099,0.0092,0.0070799999999999995,0.0062,0.03087,0.00659,0.0168,0.01437,0.011810000000000001,0.4501,0.0070599999999999994,0.02558,1.0,0.00897 CC1=CC(=CC=C1)NC(=O)CC2C(=O)N(C(=S)N2CC3=CC=NC=C3)C4=CC=C(C=C4)OC YHJCVNDRHXWDDB C25H24N4O3S C25H25N4O3S 460.156914 461.16419 [M+H]+ Orbitrap 20.0 train True +51 83978 MassSpecGymID0107715 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CC(=C)[C@H]1CN[C@@H]([C@H]1CC(=O)O)C(=O)O VLSMHEGGTFMBBZ C10H15NO4 C10H16NO4 213.1001000986328 214.1073760986328 [M+H]+ Orbitrap 65.0 train True +52 229604 MassSpecGymID0411877 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CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O YMTVMVYOUDDTQJ C41H79N2O6P C41H80N2O6P 726.567724 727.575 [M+H]+ Orbitrap train False +53 101364 MassSpecGymID0144801 63.022999,63.028999,65.042999,75.027,77.035004,77.041,89.040001,90.043999,91.054001,101.042,102.052002,103.058998,115.059998,117.040001,128.063004,129.035995,129.039993,141.074005,145.031006,145.039993,147.048004,152.063004,152.067001,157.031998,165.078995,236.082993 0.101,0.076,0.127,0.114,0.063,0.101,1.0,0.076,0.278,0.19,0.114,0.101,0.19,0.051,0.089,0.443,0.443,0.051,0.228,0.114,0.342,0.076,0.076,0.051,0.063,0.051 C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3 URFCJEUYXNAHFI C15H12O4 C15H13O4 256.072724 257.08 [M+H]+ Orbitrap train False +54 70055 MassSpecGymID0088633 50.72958,53.039131,55.018269,55.934841,56.96534,68.997437,72.937424,76.897087,77.0392,79.054489,81.070107,81.86676,82.682632,88.968369,91.054253,92.376831,93.069946,95.049141,95.638977,100.991577,103.054108,104.282928,105.069817,107.049133,107.95063,115.0541,121.064682,128.950623,131.048981,132.057037,133.053192,133.064621,134.036102,135.043747,135.94548,136.210892,137.023209,145.508759,146.961365,148.051926,149.012131,149.05957,153.936356,153.955795,154.514175,176.046875,176.446182,177.054443,294.127167 0.0003940261683361867,0.0024038064717486784,0.005765525425564461,0.005944642254631928,0.0010719239693029855,0.018811586837798062,0.0017107894207830754,0.0004339841861901696,0.0006947141096389385,0.039588213341257054,0.014937510442696268,0.0004372240254756277,0.0004927641275120518,0.0016893447702745672,0.01630101994769048,0.00044339514792411926,0.024345695171544092,0.0019278586529087663,0.00044246947955684554,0.000528556637713303,0.039754833647366324,0.00048350744383931447,0.17471018480506117,0.005666787466388596,0.000873213826461557,0.016281889468100157,0.12784220686744105,0.006851642976498977,0.008435770109026764,0.002770988257433927,0.0009560611453325563,0.026994649482559096,0.0005371962091411911,0.000599524545870956,0.0031995727114816665,0.0005023293673072138,0.0008145881632008871,0.0007385290790232285,0.0046821848797317656,0.005679438267408004,0.0020409444717773744,0.01623205765432859,0.0007749387014693288,0.0022148158467636242,0.0066732975377375705,0.0019422065126015091,0.0006339285535212965,1.0,0.00044046386476108575 CC1=CC(=O)OC2=C1C=CC(=C2)O HSHNITRMYYLLCV C10H8O3 C10H9O3 176.04772400000002 177.055 [M+H]+ Orbitrap train False +55 85624 MassSpecGymID0110578 81.07088,85.0274,95.08647,109.09775,109.10338,119.0843,133.09956,147.11131,189.16315 0.408,0.344,0.912,0.456,0.336,0.56,0.384,0.43200000000000005,1.0 CC(=CC/C=C(/C)\[C@H]1CC[C@]2([C@@H]1[C@H](CC3[C@]2(CCC4[C@@]3(CCC(C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)C PHLXREOMFNVWOH C36H60O7 C36H61O7 604.4339047 605.4411807 [M+H]+ QTOF 50.0 train True +56 67706 MassSpecGymID0085569 97.0648,128.107,129.1148,237.9392,253.9334,284.9765,288.0455,296.9766,352.0074,365.0392 0.09534776,0.1771661,0.14749188,0.02276527,0.00617114,1.0,0.16463298999999998,0.15617345,0.20513739,0.18270071000000002 CC1(CCCO1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N SMNOERSLNYGGOU C13H19ClN2O5S2 C13H20ClN2O5S2 382.042424 383.0497 [M+H]+ Orbitrap 34.474473 train True +57 44448 MassSpecGymID0055564 53.0024,55.0542,57.0699,58.0652,69.0699,71.0855,92.0495,105.07,107.0491,120.0556,121.0649,129.0699,134.0728,135.0802,149.0963,183.0685,184.0757,184.2061,209.0958,210.0915,212.0819,224.1071,225.1148,238.0976,252.1133,253.121,324.2073 0.0065775700000000005,0.01074046,1.0,0.0051674699999999995,0.00802252,0.015333369999999999,0.01958852,0.0070389,0.0063443300000000005,0.04148882,0.01599955,0.0120241,0.01282512,0.01523207,0.00888484,0.00756894,0.01688445,0.011182099999999999,0.007647650000000001,0.04356961,0.6371433400000001,0.03030413,0.0132429,0.02118186,0.021213799999999998,0.09182344,0.62344493 CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2 IYAZLDLPUNDVAG C20H25N3O C20H26N3O 323.199724 324.207 [M+H]+ Orbitrap 45.0 train True +58 52997 MassSpecGymID0068390 51.02234,52.01736,77.03794,78.0417,93.05647,94.06351 0.919,0.40299999999999997,1.0,0.091,0.16399999999999998,0.14800000000000002 C1=CC=C(C=C1)N PAYRUJLWNCNPSJ C6H7N C6H8N 93.0578485117188 94.0651245117188 [M+H]+ QTOF 30.0 train True +59 68507 MassSpecGymID0086605 69.0699,86.0962,96.1828,118.0652,130.0652,132.0808,141.1018,144.0809,169.0978,170.0599,171.113,172.0762,174.0911,182.0608,198.1278,255.1485,256.1091,272.1761,298.1553,300.1706,312.1706,342.1818,354.1803,410.2448 0.028028028028028028,0.003003003003003003,0.002002002002002002,0.003003003003003003,0.8998998998998999,0.05805805805805806,0.011011011011011011,0.018018018018018018,0.004004004004004004,0.018018018018018018,0.004004004004004004,0.007007007007007007,0.009009009009009009,0.003003003003003003,0.11911911911911911,0.003003003003003003,0.006006006006006006,0.008008008008008008,0.002002002002002002,1.0,0.08508508508508508,0.07707707707707707,0.006006006006006006,0.005005005005005005 CC(C)CC1C(=O)N2C(CC3(C2N(C4=CC=CC=C43)C(=O)C)C(C)(C)C=C)C(=O)N1 BMRZKNPRSPWNNW C24H31N3O3 C24H32N3O3 409.236524 410.2438 [M+H]+ Orbitrap 32.819504 train True +60 119857 MassSpecGymID0179242 54.058193,57.033932,58.065636,59.073334,60.0812,61.078175,61.084534,61.087051,70.065323,72.081078,76.039566,78.255798,79.46048,84.044395,84.080986,85.028458,86.031738,86.037117,86.039543,86.09639,87.032646,88.086922,94.929573,100.021797,102.054749,103.038773,104.106865,105.350464,112.112106,113.115143,116.070572,129.138702,130.049973,130.086777,130.142319,132.533249,135.977371,142.032181,142.050079,144.101959,145.049667,145.105392,146.027069,146.052933,146.981842,158.129318,164.992523,188.055664,199.989761,203.052933,203.149796,203.223038,203.930954,204.058701,204.123154,205.068298,205.126587,206.055634,206.084686,206.128357,206.152481 0.0004291575980378749,0.003615731928665975,0.0037281783629440836,0.000682814030803698,0.16515531063892414,0.000611217828494753,0.005394470331045963,0.0006160373824074007,0.0009412457295563002,0.0023707155827410215,0.008944085580395831,0.0005138164414619095,0.0005473457506083114,0.012589488418129294,0.0070710143737767826,1.0,0.05223325685730001,0.0009021758504668412,0.000677409857776283,0.026999899151513955,0.0033417045121712564,0.0010114939474144408,0.003025318787799433,0.0008983939632431533,0.0006056479630811604,0.0008019137068709495,0.0010077394602744313,0.000536282662336505,0.033924194363531356,0.00408450568236662,0.0011689541616720343,0.03923168232391616,0.01260405900598156,0.0009679184943065162,0.006473895302154593,0.0005319946508833639,0.0005873420163026916,0.0035813795859371157,0.007328966443482408,0.0337017657705239,0.15163835997597988,0.0028732857522000056,0.00266043922665534,0.011373090407888451,0.1151260354616099,0.0007694397278096715,0.0007260820096712198,0.003338010167080266,0.0008633159518658911,0.008901581483900328,0.002688050828695744,0.0055348089153238,0.004025007736305296,0.005220784759332102,0.3764003425495733,0.0007939714163803706,0.05072678296682306,0.03879445991091805,0.0008578428480600651,0.0037853467933269534,0.003116949505524785 CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C RDHQFKQIGNGIED C9H17NO4 C9H18NO4 203.115724 204.123 [M+H]+ QTOF train False +61 72426 MassSpecGymID0091757 92.0497,94.0652,108.0443,146.0713,152.0816,156.0114,208.0175,226.0278,235.0979,301.0754 0.00517671,0.00156086,0.00920312,0.029210840000000002,0.00133475,0.44642817,0.0026298199999999997,0.0014192599999999999,0.005650659999999999,1.0 C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N NHZLNPMOSADWGC C14H12N4O2S C14H13N4O2S 300.068124 301.0754 [M+H]+ Orbitrap 15.0 train True +62 227023 MassSpecGymID0408338 90.571297,95.085793,98.984192,104.107025,109.100784,123.116707,124.999924,135.117188,136.263214,146.981689,147.985291,163.015488,164.008499,166.062286,176.534851,183.866287,183.873428,183.880783,183.93396,183.94136,183.948898,183.956207,184.001785,184.009216,184.01683,184.024277,184.03183,184.039276,184.047043,184.073212,184.099762,184.1073,184.114944,184.122269,184.12999,184.137466,184.167831,184.175201,184.183044,184.190384,184.197983,184.205429,184.212891,184.372467,184.37915,225.27478,225.293076,238.821884,247.241058,265.252838,281.757385,308.295288,339.290771,341.296326,372.983551,391.615967,395.512787,445.270752,478.327484,480.34494,504.345154,506.360565,515.28363,537.524963,538.527649,539.530701,559.504517,560.511841,561.508789,603.534607,651.509766,683.496277,684.501831,685.504883,743.383667,743.57373,744.386841,744.587952,1180.217163,1261.306641,1297.262329,1304.506348,1421.580078 0.00042517455477920414,0.0011215298236312513,0.0022591107109073863,0.005847557792661816,0.0013517534362554539,0.000576480657660511,0.015847209347520937,0.0006949492731112248,0.0004606529834831192,0.01135781605941796,0.0008599222461388205,0.0004899858468119285,0.0009089196020265325,0.0004813853972816818,0.000450013278413765,0.001521238309893598,0.002021881377471429,0.0016480736588934306,0.002061268339544809,0.0032913088545298663,0.001907992178904651,0.003061241325624967,0.004591583534672616,0.004647332911328555,0.005784908783726032,0.006524490385272062,0.006523750258167051,0.007179787567948061,0.006698048016755785,1.0,0.006554995487939727,0.0075719315395632,0.007456436100423215,0.006110475476887996,0.005802013955462804,0.004992173515879453,0.0032259295958261443,0.003564437669762257,0.002959150420001982,0.0030708860097836952,0.0032886716966469987,0.001892789958251169,0.002524080523362276,0.0007037039982019464,0.0014240468868249373,0.00040488082833750014,0.0004896925100944728,0.00045842458267379303,0.0007298911933351427,0.0023750740778385763,0.0005464331215758602,0.0006160872342319362,0.0011637983495329668,0.0004848956587430315,0.0004464183137386303,0.00048292030046493225,0.0003984524491364804,0.002207004574880992,0.001283481266246756,0.007682808582657625,0.012037626925600309,0.001289779835273295,0.00042413668778009853,0.002407019959725687,0.012469948318421555,0.0047209312031439325,0.0006475226332693983,0.004086707922981124,0.0014917332052891003,0.03354553782224145,0.00045944912426990915,0.002643108673697142,0.029380046761857178,0.011842299016013642,0.00746951234667134,0.006072509231824707,0.004904683190986018,0.02173886361764986,0.0005067643750605786,0.000919010090304363,0.003495413364964885,0.0005500890624327635,0.0006509435458152938 CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC CRBBMHQTIAELIS C42H82NO7P C42H83NO7P 743.583724 744.591 [M+H]+ Orbitrap train False +63 33171 MassSpecGymID0040586 125.006,146.0712,159.0417,160.0449,175.0369,191.0315,191.0687,192.0708,207.0095,207.0633,223.0585,224.0643,239.0357,256.0886,266.0372,267.0459,268.0509,284.0485,285.0511,299.0715,300.0744,316.0755 0.01674641,0.03979991,1.0,0.05719878,0.07764245,0.16811657,0.61157025,0.05937364,0.1215746,0.02805568,0.1461505,0.0200087,0.09786863999999999,0.02196607,0.04219226,0.22640278,0.03588517,0.22292300999999998,0.04219226,0.18964767,0.03153545,0.04066986 COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3 BEZZFPOZAYTVHN C15H13N3O3S C15H14N3O3S 315.067724 316.075 [M+H]+ QTOF 30.0 train True +64 7411 MassSpecGymID0009406 51.023399,53.002602,53.039001,55.0182,63.023201,65.039101,80.025398,89.038696,91.054497,119.049103,137.059296,137.072403,137.077698,154.085999,154.108307 0.0004562327515073111,0.0002727265025785193,0.0001789959196740321,0.00025384257840006916,0.0003517960179283141,0.0005223895300607239,0.00018184018090999158,0.00022986592655747237,0.0013619917035297521,0.00028279128175328234,1.0,0.0587373998210068,0.03618829445053799,0.028378382791320135,0.0008304843700336018 C1=CC(=C(C=C1CCN)O)O VYFYYTLLBUKUHU C8H11NO2 C8H12NO2 153.07872400000002 154.086 [M+H]+ Orbitrap train False +65 34524 MassSpecGymID0042141 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C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)F)C AKUJBENLRBOFTD C24H31FO6 C24H32FO6 434.210424 435.2177 [M+H]+ QTOF 50.0 train True +66 15491 MassSpecGymID0019111 67.0543,69.0336,79.0543,81.0699,83.0492,91.0543,93.0699,95.0492,95.0856,97.0649,101.0398,103.0544,105.07,107.0492,107.0856,109.0649,115.0543,116.0622,117.0699,119.0856,121.0649,123.0605,123.0805,128.0622,129.07,130.0778,131.0856,133.0648,133.1013,135.0805,141.0698,142.0779,143.0857,145.065,145.1013,146.0728,147.0805,153.07,154.0777,155.0856,156.0936,157.1013,158.0725,159.0806,161.0962,163.1115,165.0701,166.0783,167.0856,168.0934,169.1012,171.0805,171.1167,173.0962,178.0778,179.0856,180.0935,181.1015,182.1091,183.0805,183.117,185.0962,191.0855,192.0933,193.101,194.1089,195.1167,196.1246,197.096,197.1324,199.1114,205.1012,206.109,207.117,209.0961,209.1324,211.1115,217.101,221.1326,223.1117,225.1275,231.1169,243.1379,251.1429,269.154 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CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O SYWHXTATXSMDSB C23H31FO6 C23H32FO6 422.210424 423.2177 [M+H]+ Orbitrap 75.0 train True +67 107549 MassSpecGymID0156421 55.054699,67.054604,69.070198,81.07,83.085701,93.069801,95.085503,97.064598,97.101303,99.080498,105.07,107.085602,109.064697,109.101196,119.085403,121.064903,121.100998,123.080399,123.1166,131.085693,133.101303,135.080399,135.116699,137.095993,137.131897,139.111694,143.085602,145.101105,147.080597,147.116699,149.095993,149.132401,151.111496,157.100998,159.080795,159.117004,161.096207,161.132202,163.111801,163.147995,165.127304,171.080093,171.116592,173.096405,173.132095,175.111893,175.147797,177.127594,183.117203,185.132095,187.112,187.147903,189.127502,193.123093,197.132294,199.147797,201.126602,201.163193,203.143204,205.122498,209.132507,213.163498,215.144608,215.179398,217.122299,217.159607,221.152802,223.148697,225.163696,227.143906,231.137695,231.210403,239.179703,241.1586,241.194794,243.173203,245.152802,255.210297,259.205292,265.195007,273.220703,283.205811,301.216095,319.227386,361.238007,379.248688 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CC1CCC2(C(C1(C)CCC(C)CC(=O)O)CC(=O)C=C2COC(=O)C)C OLDFOHABNQZMKB C22H34O5 C22H35O5 378.240724 379.248 [M+H]+ Orbitrap train False +68 15757 MassSpecGymID0019396 43.0392,61.9833,62.0048,68.028,68.0618,71.0634,79.0076,96.0555,104.0004,132.0323 0.25725725725725723,0.36436436436436437,0.031031031031031032,1.0,0.036036036036036036,0.12812812812812813,0.024024024024024024,0.1111111111111111,0.41041041041041043,0.021021021021021023 CCNC1=NC(=NC(=N1)Cl)NCC ODCWYMIRDDJXKW C7H12ClN5 C7H13ClN5 201.078124 202.0854 [M+H]+ QTOF 50.0 train True +69 160231 MassSpecGymID0230336 41.0387,43.054386,53.03875,55.018032,55.054375,67.054314,69.069946,79.054321,81.069962,83.04924,97.06498,141.069946,167.073303,168.081161,170.096802,180.081406,182.09642,194.096832,195.104599,206.096741,210.128204,212.143524,219.105743,220.113205,224.143906,232.112595,233.119888,235.136063,238.123108,240.139252,246.128403,247.13591,248.144028,250.123352,256.11264,257.120392,258.128143,261.151398,262.159119,264.138916,274.159607,275.131348,276.139099,276.173126,277.145111,284.14447,285.1521,290.154236,290.192444,298.160553,300.175354,302.154816,303.16214,318.185913 0.01024,0.00831,0.01278,0.00996,0.008289999999999999,0.022930000000000002,0.00927,0.10305999999999998,0.29281,0.02947,0.02448,0.02031,0.28196,0.287,0.05535,0.015449999999999998,0.00899,0.03179,0.09913999999999999,0.02024,0.90044,0.01133,0.01043,0.01664,0.02529,0.01809,0.0076300000000000005,0.00791,1.0,0.0076500000000000005,0.013300000000000001,0.010709999999999999,0.05551999999999999,0.01813,0.0487,0.025070000000000002,0.027290000000000002,0.012430000000000002,0.01373,0.019299999999999998,0.04682,0.009439999999999999,0.045579999999999996,0.00856,0.02025,0.11196,0.07875,0.01348,0.01097,0.0179,0.29319,0.04604,0.01873,0.1119 CC(C)C1=CC=C(C=C1)C2=CC(=C(C=C2)NC3CCC(CC3)O)C(=O)N JMGDXIHGWTVBMX C22H28N2O2 C22H29N2O2 352.215074 353.22235 [M+H]+ Orbitrap 60.0 train True +70 34814 MassSpecGymID0042468 50.8456,55.028999,55.0541,58.595402,60.055401,60.1189,71.9953,71.999603,72.080498,72.158401,72.1642,79.275002,97.075699,114.102303,131.128906 0.002736357861087654,0.025998450043248914,0.021105843649868155,0.002894188249994581,0.30291570645372645,0.0043281351537638214,0.003375037526679488,0.011661794413932327,1.0,0.004639697369181646,0.010750279235788985,0.0032154319135069475,0.052628465652949076,0.19807618661807933,0.10146465348073937 C(CCN=C(N)N)CN QYPPJABKJHAVHS C5H14N4 C5H15N4 130.121724 131.129 [M+H]+ Orbitrap train False +71 154723 MassSpecGymID0223931 84.080421,121.064697,211.12323 0.48386,0.8242700000000001,1.0 COC1=CC=C(C=C1)CCC(=O)N([C@@H]2CCCNC2)C3=NC=CC4=CC=CC=C43 OKTGXQMSOIQCTJ C24H27N3O2 C24H28N3O2 389.210324 390.2176 [M+H]+ Orbitrap 60.0 train True +72 150508 MassSpecGymID0218985 62.018265,95.023788,109.028084,111.043411,112.031746,112.040009,112.050194,112.058395,112.064392,112.068001,112.073799,112.079178,179.965118,189.950058,207.960449,268.093018 0.00619,0.0022500000000000003,0.00547,0.00153,0.00321,0.00406,1.0,0.01914,0.0137,0.00898,0.00414,0.00185,0.00194,0.00154,0.01171,0.00172 C#C[C@]1([C@H](O[C@H]([C@@H]1O)N2C=CC(=NC2=O)N)CO)O JFIWEPHGRUDAJN C11H13N3O5 C11H14N3O5 267.085524 268.0928 [M+H]+ Orbitrap 20.0 train True +73 57604 MassSpecGymID0073741 62.0186,78.9942,79.0542,91.0542,95.0491,107.0491,110.9663,124.982,135.044,135.0801,142.9926,151.021,157.0084 0.011011011011011011,0.05105105105105105,0.8288288288288288,0.4544544544544545,0.006006006006006006,1.0,0.009009009009009009,0.47647647647647645,0.4034034034034034,0.044044044044044044,0.10710710710710711,0.02702702702702703,0.021021021021021023 CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC XAMUDJHXFNRLCY C12H17O4PS2 C12H18O4PS2 320.030624 321.0379 [M+H]+ Orbitrap 38.524548 train True +74 115020 MassSpecGymID0171882 148.075,176.07 0.013729700000000001,1.0 COC1=CC2=C(C=C1)NC=C2C=O TUWARWGEOHQXCO C10H9NO2 C10H10NO2 175.064022528 176.071298528 [M+H]+ QTOF 10.0 train True +75 52596 MassSpecGymID0067910 50.0152,51.0228,53.0022,53.0386,55.0178,65.0385,67.0541,68.997,75.0228,77.0385,79.0541,80.0257,81.0334,81.0697,89.0386,91.0542,93.0335,94.0413,95.0491,98.0362,101.0386,102.0464,103.0542,105.0336,109.0648,111.044,115.0541,118.0411,121.0284,125.0597,128.062,129.0334,141.0696,147.044,151.0542,152.062,153.0698,165.0698,166.0776,167.0854,169.0646,176.062,177.0697,178.0776,179.0851,181.0646,194.0725,195.0798,223.0752 0.0038841199999999996,0.00709225,0.01727801,0.32508128,0.02227039,0.81907798,0.00565654,0.12372193,0.01120734,0.25847078,0.00477029,0.0021989,0.03275215,0.00452976,0.00220281,0.00495844,0.26471716,0.0381655,1.0,0.00535796,0.007477780000000001,0.02708605,0.65114852,0.08718545000000001,0.01503914,0.19357259,0.00332312,0.00344912,0.44973252,0.022657899999999998,0.00758751,0.59836821,0.010178890000000001,0.00424139,0.004141870000000001,0.20660806999999998,0.01049015,0.16107538999999998,0.04061008,0.06559556,0.025894590000000002,0.04903868,0.0267252,0.20111288,0.00228584,0.00414923,0.00272196,0.0016988,0.16476661 C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2 VHBFFQKBGNRLFZ C15H10O2 C15H11O2 222.068124 223.0754 [M+H]+ Orbitrap 90.0 train True +76 119200 MassSpecGymID0178318 53.575699,85.990997,86.0961,86.198196,86.203903,94.272102,157.133301,173.516403,185.127594,185.559006,187.0 0.0033987083845545022,0.01142652779414984,1.0,0.004205131045501237,0.008569523264233872,0.004220511867874644,0.014200284593233754,0.004800731059394102,0.011344837748177088,0.004039761484768368,0.003625218391627233 C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)N HSQGMTRYSIHDAC C9H18N2O3 C9H19N2O3 202.131724 203.139 [M+H]+ Orbitrap train False +77 19867 MassSpecGymID0024222 58.0288,91.0416,92.0496,98.9997,100.0074,108.9839,125.0027,127.0185,132.9608,159.9715,161.9873,172.9667 0.04588267,0.00328262,0.00833229,0.00468054,0.0073078100000000005,0.00242683,0.0074785,1.0,0.01513038,0.027381859999999997,0.02678792,0.01346192 CNC(=O)NC1=CC(=C(C=C1)Cl)Cl IDQHRQQSSQDLTR C8H8Cl2N2O C8H9Cl2N2O 218.001324 219.0086 [M+H]+ Orbitrap 39.421548 train True +78 66498 MassSpecGymID0084277 63.0228,65.0384,77.0386,78.0464,89.0386,91.0543,102.0464,115.0543,126.0465,127.0542,128.0621,139.0543,141.07,150.0464,151.0544,152.0621,155.0604,163.0544,164.0622,165.07,169.0649,179.0604 0.00627899,0.02841977,0.0046571,0.01087875,0.015613269999999999,0.01543342,0.03370851,0.25016573000000003,0.036467610000000004,0.0093096,0.18666850000000001,0.06896685,0.06182909,0.02690312,0.06633264,0.58482344,0.01106514,0.03613394,0.11732959,1.0,0.03172679,0.03898984 CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3 UVKZSORBKUEBAZ C18H22N2 C18H23N2 266.17832400000003 267.1856 [M+H]+ Orbitrap 80.15568 train True +79 93294 MassSpecGymID0125883 53.38527,56.04988,56.70254,65.59822,68.04966,68.19047,70.06564,83.06047,85.07616,90.14931,95.06065,96.06831,97.07621,109.07619,125.071,126.10274,126.11636,150.37248,153.06606,154.51831,170.09259 0.0032259100000000002,0.00370718,0.00256074,0.00324905,0.00814218,0.00295454,0.00457436,0.03660273,0.01149223,0.0029622100000000003,0.013842110000000001,0.44054084000000004,0.13190127000000001,0.50545642,0.05071721,0.27932056,0.00468679,0.00309343,0.02947287,0.00298584,1.0 CN1C=NC=C1C[C@@H](C(=O)O)N JDHILDINMRGULE C7H11N3O2 C7H12N3O2 169.084924 170.0922 [M+H]+ Orbitrap 8.50461 train True +80 156866 MassSpecGymID0226266 44.049541,55.054306,56.04953,57.066784,57.069939,58.065163,67.054276,69.044792,69.069824,73.039635,79.054237,81.069893,83.085587,84.044411,84.080772,85.101128,95.085579,96.080856,97.064819,97.101242,98.096474,99.055237,99.080536,100.112144,100.119843,101.071014,112.112137,114.091415,114.127838,116.087799,116.107079,116.126244,123.080559,126.091148,136.075745,139.123306,140.107162,142.122818,143.006836,153.102631,154.086182,155.118011,157.133682,164.02623,166.005768,167.117554,171.024872,171.113098,172.032532,181.134064,182.017197,182.117798,183.113052,192.0215,192.057648,194.036102,196.032822,197.040619,197.12886,198.048401,198.185638,199.144547,200.027756,203.037292,204.045898,210.012177,237.196823,238.079895,238.180771,248.084442,252.095306,253.079346,253.103394,253.191238,254.11116,255.118668,255.207428,285.036377,292.009888,292.090302,294.026062,298.101349,306.025055,308.004822,319.021179,319.916138,320.004822,320.092712,331.022797,337.03125,345.03653,346.020294,347.052032,349.030548,363.046692,373.030396,401.099243,403.114929,419.109497,429.095367,488.129547,544.192444 0.010209999999999999,0.02391,0.03757,0.0054600000000000004,0.10525999999999999,0.01907,0.00513,0.01512,0.01218,0.06803,0.0217,0.40232,0.012509999999999999,0.09631,0.02396,0.00752,0.08771000000000001,0.01959,0.01109,0.08509,0.08219,0.00812,0.0418,0.15521000000000001,0.005600000000000001,0.0361,0.19572,0.13186,0.22393999999999997,0.00715,1.0,0.008369999999999999,0.01776,0.00582,0.00611,0.00882,0.55107,0.09119999999999999,0.00489,0.008579999999999999,0.00793,0.01057,0.05611,0.0060799999999999995,0.32493,0.0070999999999999995,0.06205,0.04918,0.00731,0.01278,0.02643,0.0049499999999999995,0.00688,0.049240000000000006,0.00792,0.0054600000000000004,0.024860000000000004,0.03683,0.014690000000000002,0.09173,0.47274,0.06931,0.030910000000000003,0.0132,0.00511,0.05164,0.04134,0.225,0.06203,0.0225,0.00634,0.0064800000000000005,0.39667,0.029009999999999998,0.28515,0.01278,0.13501,0.01625,0.021840000000000002,0.0072499999999999995,0.00511,0.051840000000000004,0.00641,0.02924,0.0066500000000000005,0.00781,0.95089,0.00617,0.009000000000000001,0.03082,0.02392,0.008409999999999999,0.033769999999999994,0.00942,0.10925000000000001,0.00992,0.02052,0.01975,0.16637000000000002,0.010960000000000001,0.011040000000000001,0.01504 CC(C)(C)C[C@@H]1[C@]2([C@H]([C@@H](N1)C(=O)NC3CCC(CC3)O)C4=C(C(=CC=C4)Cl)F)C5=C(C=C(C=C5)Cl)NC2=O IDKAKZRYYDCJDU C29H34Cl2FN3O3 C29H35Cl2FN3O3 561.1961239999999 562.2034 [M+H]+ Orbitrap 45.0 val True +81 164884 MassSpecGymID0235925 41.038738,43.054356,44.049633,70.065155,128.049988,143.060715,144.068405,145.076416,146.060226,156.068176,161.071381,168.068466,169.076355,170.058365,170.084122,171.055511,171.09198,174.037048,183.05513,185.070847,187.08667,189.048508,190.056412,194.059921,196.099899,197.071198,199.087296,200.058334,202.073975,240.113419,326.075104,342.10379,343.101562,361.111664,369.117065,387.127411,395.131927 0.010740000000000001,0.013859999999999999,0.012549999999999999,0.40453000000000006,0.00947,0.01867,0.047869999999999996,0.01049,0.01137,0.01141,0.021070000000000002,0.12042,0.08759,0.01698,1.0,0.28338,0.06428,0.014830000000000001,0.01879,0.01035,0.015189999999999999,0.02139,0.01849,0.01257,0.09529,0.28881,0.01444,0.00999,0.0679,0.09443,0.029820000000000003,0.013540000000000002,0.01991,0.01039,0.23806000000000002,0.12417,0.01539 C1CN(CCN1)C2=NC3=C(C=C2)C=C(C=C3)C(=O)NC4=C(C=CC(=C4)C5=CC=CS5)N VURDNNVAYZDGDK C24H23N5OS C24H24N5OS 429.162334 430.16961 [M+H]+ Orbitrap 60.0 val True +82 165792 MassSpecGymID0237082 233.093079,263.052002,264.059143,291.047974,292.055206,294.01712 0.22557,1.0,0.29046,0.37056,0.56191,0.39929000000000003 CC(C)(C)S(=O)(=O)C1=CC2=C(C=CN=C2C=C1OCCOCCOCCOCCOCC(=O)NC3=CC=CC4=C3CN(C4=O)C5CCC(=O)NC5=O)NC6=CC7=C(C=C6)SC=N7 BRZGXSNAXRPPFI C43H48N6O11S2 C43H49N6O11S2 888.282244 889.28952 [M+H]+ Orbitrap 60.0 val True +83 166648 MassSpecGymID0238089 97.028008,136.048325,136.061447,136.072113,136.080215,136.08551,136.093124,250.093643,268.104279,404.099396 0.01161,0.00335,1.0,0.01311,0.011890000000000001,0.00832,0.00365,0.0052,0.12276,0.00905 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)CN)O)O)N AMWPZASLDLLQFT C12H17N7O7S C12H18N7O7S 403.091014 404.09829 [M+H]+ Orbitrap 20.0 val True +84 22536 MassSpecGymID0027722 53.0386,54.0338,56.0495,63.0229,65.0386,69.0447,72.9839,74.0151,75.0229,77.0021,77.0385,79.0542,80.0494,81.0447,82.0525,89.0386,91.0542,94.0413,95.0491,96.984,98.0151,98.9996,99.0229,102.0464,103.0542,105.0447,108.984,111.044,115.0542,117.0573,118.0651,120.0444,121.0397,122.9996,124.0075,127.0502,130.0652,131.0491,136.0075,158.9763 0.05005005005005005,0.25925925925925924,0.04004004004004004,0.037037037037037035,0.2082082082082082,0.09309309309309309,0.056056056056056056,0.05305305305305305,0.03403403403403404,0.023023023023023025,0.04104104104104104,0.02902902902902903,0.028028028028028028,1.0,0.1061061061061061,0.17317317317317318,0.07307307307307308,0.05305305305305305,0.13213213213213212,0.026026026026026026,0.025025025025025027,0.03903903903903904,0.09109109109109109,0.022022022022022022,0.057057057057057055,0.07607607607607608,0.08708708708708708,0.022022022022022022,0.13313313313313313,0.026026026026026026,0.026026026026026026,0.04904904904904905,0.03303303303303303,0.16716716716716717,0.021021021021021023,0.025025025025025027,0.037037037037037035,0.024024024024024024,0.04104104104104104,0.024024024024024024 CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl XMAYWYJOQHXEEK C26H28Cl2N4O4 C26H29Cl2N4O4 530.1487239999999 531.156 [M+H]+ Orbitrap 150.0 val True +85 201659 MassSpecGymID0355423 436.272003,454.283997,455.286011 0.018,1.0,0.23 CCN1CC2(CCC(C34C2C(C(C31)C5(C6C4CC(C6O)C(C5O)OC)O)OC)O)COC FPECZWKKKKZPPP C24H39NO7 C24H40NO7 453.272724 454.28 [M+H]+ Orbitrap val False +86 166316 MassSpecGymID0237715 48.033047,48.035641,58.065048,119.048759,150.091156,161.096252,192.085266,192.097305,192.10553,192.138519,192.171356,192.179749,192.190948,285.136292,476.268097 0.00197,0.00227,0.01651,0.0039900000000000005,0.00301,0.00954,0.00221,0.00634,0.00442,1.0,0.00584,0.00746,0.00252,0.0048,0.007189999999999999 CC1=C(C=C(C=C1)C(=O)NC2CC2)N3C=CN=C(C3=O)NC(C)(C)C4=CC=CC=C4OCCNC SAZVRXTVWZAHBI C27H33N5O3 C27H34N5O3 475.258344 476.26562 [M+H]+ Orbitrap 15.0 val True +87 30194 MassSpecGymID0037107 51.0229,53.0386,54.0338,61.9793,62.9996,63.0229,65.0386,74.9872,75.9948,77.0385,79.0545,81.0447,91.0542,95.0606,105.0445,107.0492,115.006,115.0544,117.0218,127.0537,128.0621,139.0546,141.0704,151.0549,152.0621,153.0699,154.0776 0.02702702702702703,0.011011011011011011,0.02902902902902903,0.009009009009009009,0.012012012012012012,0.04804804804804805,1.0,0.015015015015015015,0.1001001001001001,0.03403403403403404,0.013013013013013013,0.01901901901901902,0.3283283283283283,0.013013013013013013,0.01701701701701702,0.04804804804804805,0.022022022022022022,0.06706706706706707,0.012012012012012012,0.013013013013013013,0.07707707707707707,0.01001001001001001,0.016016016016016016,0.01701701701701702,0.16316316316316315,0.17417417417417416,0.012012012012012012 CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C WPALTCMYPARVNV C21H22ClN3O2 C21H23ClN3O2 383.140024 384.1473 [M+H]+ Orbitrap 115.24419 val True +88 122471 MassSpecGymID0182978 134.039551,148.056976,155.060532,160.055374,162.034897,173.050735,174.032654,174.056046,175.066681,176.049973,179.060211,187.027512,189.045929,190.048691,201.044983,202.053741,202.076706,203.061401,204.065552,215.023666,217.041229,218.043503,229.041412,230.045776,230.072845,231.058899,233.036163,241.040253,242.045547,258.068298,258.595123,259.070679,260.072113,276.079559,276.622986,277.081451,278.084412,304.011047,304.11087,304.683533,305.11319,306.116425 0.005808410000000001,0.01408994,0.00403866,0.00462858,0.030403410000000002,0.01660843,0.0044924399999999995,0.00415211,0.011389940000000001,0.00415211,0.00483278,0.00433362,0.08333710999999999,0.00841766,0.024912649999999998,0.00726052,0.00841766,0.05331942,0.00878069,0.01211599,0.42301584,0.03800427,0.14164814,0.01613196,0.061464809999999995,0.01815129,0.01445297,0.02169079,0.00383446,0.74767437,0.0071243800000000005,0.12034306,0.01011934,0.98237056,0.00912102,0.19957344,0.0187639,0.004946229999999999,1.0,0.01785633,0.22684576,0.02720425 CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C OFBIFZUFASYYRE C15H14FN3O3 C15H15FN3O3 303.101724 304.109 [M+H]+ val False +89 40393 MassSpecGymID0049885 57.9803,67.0326,69.0131,74.0087,81.0468,84.9871,86.0082,106.0387,113.0163,119.0361,120.0429,121.0513,134.0597,136.0369,142.0065,145.0492,146.0465,152.0146,153.0205,159.054,160.062,164.0138,165.0219,172.0612,174.0759,176.0167,177.0208,191.0243,199.071,204.033,205.0412,231.0428 0.15115115115115116,0.5445445445445446,0.07507507507507508,0.3173173173173173,0.15115115115115116,0.7417417417417418,0.07507507507507508,0.07507507507507508,0.3173173173173173,0.43843843843843844,0.3173173173173173,0.12112112112112113,0.07507507507507508,0.10510510510510511,0.4694694694694695,0.09009009009009009,0.12112112112112113,0.4994994994994995,0.09009009009009009,0.12112112112112113,0.12112112112112113,0.8628628628628628,0.5905905905905906,0.5445445445445446,0.1961961961961962,0.22722722722722724,0.42342342342342343,0.09009009009009009,0.953953953953954,1.0,0.6506506506506506,0.5445445445445446 CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-] LMEKQMALGUDUQG C9H7N7O2S C9H8N7O2S 277.038224 278.0455 [M+H]+ QTOF 40.0 val True +90 145860 MassSpecGymID0214213 42.033794,44.979271,86.05986,91.054344,93.06971,98.047226,105.069733,129.069809,130.065201,131.085236,133.101166,135.02626,135.080444,137.041901,143.08519,144.080856,145.05191,145.065018,145.088501,146.059937,146.072617,147.06778,148.075333,149.095901,156.080627,157.088486,158.059952,158.096252,159.080246,160.075546,160.088699,161.096024,161.108154,161.127792,162.037201,163.021271,164.053192,165.037109,171.08075,172.075729,173.06572,173.083557,174.091293,175.085861,175.099426,176.107208,178.086456,186.091125,186.104858,187.099106,188.106995,188.146423,189.114777,190.12262,191.106857,200.106781,201.115158,202.122742,203.11795,204.125717,205.133575,215.106873,217.133484,218.10498,228.102371,229.133499,231.112869,245.128464,246.135986,369.16156 0.01295,0.02273,0.10204,0.00936,0.00475,0.00774,0.04399,0.0057599999999999995,0.01054,0.00987,0.00914,0.06468,0.00601,0.24771,0.005350000000000001,0.026389999999999997,0.005430000000000001,0.00699,0.03857,0.01428,0.021150000000000002,0.00502,0.00705,0.00473,0.0108,0.04073,0.00468,0.023239999999999997,0.031030000000000002,0.36152999999999996,0.05258,1.0,0.0139,0.00784,0.02886,0.010549999999999999,0.00454,0.0042699999999999995,0.006,0.02346,0.00481,0.32674,0.05061,0.00481,0.004739999999999999,0.012110000000000001,0.00542,0.01959,0.011470000000000001,0.13169,0.81628,0.006860000000000001,0.19548,0.16623000000000002,0.00451,0.01659,0.00596,0.03252,0.09743,0.04103,0.24366,0.02988,0.56963,0.02465,0.005540000000000001,0.0285,0.04871,0.03166,0.01908,0.009000000000000001 CC1=CC=CC=C1SCC(=O)N/N=C\2/CCCC3=C2C(=CC(=C3)OC)C GRFJGCXGGOSFQN C21H24N2O2S C21H25N2O2S 368.155844 369.16312 [M+H]+ Orbitrap 45.0 test True +91 22794 MassSpecGymID0028002 65.0385,68.997,77.0385,78.0461,79.0542,89.0386,91.0416,91.0541,102.0339,102.0461,103.0417,103.0541,104.0495,105.0336,105.0449,105.0571,107.0487,114.0338,115.0419,115.0538,116.0494,117.0336,117.0576,118.0416,119.0367,120.0443,127.0418,128.0495,129.0335,129.0447,130.0287,130.04,132.0444,133.028,133.0522,134.036,134.0599,140.0495,141.0446,142.0527,143.0366,143.0606,144.0444,145.028,145.0522,146.0237,146.0594,154.0289,155.036,155.0603,156.0444,157.0522,159.0312,159.0548,170.0474,171.0554,172.0393,181.0397,182.0474,183.0553,184.0395,199.0499,200.0342,204.0809,205.0758,211.0498,218.0844,245.0709,272.0821,273.0655,274.0729,300.0773,328.0716 0.00999864,0.01208502,0.03910268,0.01290928,0.0055820999999999996,0.11114447,0.01785176,0.01272311,0.01638482,0.01137583,0.022959679999999996,0.008791189999999999,0.09783433999999999,0.03072695,0.00814754,0.010675410000000001,0.00922211,0.0547573,0.01674366,0.0052657,0.12432924999999999,0.01262697,0.015933600000000003,0.01389076,0.023275109999999998,0.03168729,0.05327617,0.07018805,0.01982558,0.14675394,0.04481112,0.16169993000000002,0.02591498,0.02422654,0.06672406,0.01693609,0.058820290000000004,0.00762758,0.0260615,0.01509876,0.02405094,0.02305054,0.15415236,0.00817592,0.03568919,0.02257176,0.00863828,0.01233422,0.00829656,0.04235323,0.5220737799999999,0.01141618,0.00740023,0.006038750000000001,0.03020769,0.09689807,1.0,0.028731149999999997,0.042166930000000005,0.06066721,0.00573474,0.06138823,0.12498863,0.00660018,0.01429482,0.01523609,0.01113777,0.04183021,0.05410572,0.01822577,0.00905361,0.0504774,0.04293247 CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC WFDXOXNFNRHQEC C22H17N3O5 C22H18N3O5 403.116824 404.1241 [M+H]+ Orbitrap 72.742338 test True +92 197429 MassSpecGymID0336974 247.044998,385.151001,464.252991,465.253998,481.283997,482.290009,483.109009,483.294006 0.005,0.103,0.034,0.048,0.874,1.0,0.008,0.162 CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C(=C)CCC=C(C)C)C)O)C6(C3C(C(CC6)O)(C)C)C)C)CO)O)O)O)O)O ZVTVWDXRNMHGNY C42H70O12 C42H71O12 766.482724 767.49 [M+H]+ Orbitrap test False +93 24510 MassSpecGymID0030233 141.9831,142.9913,170.0148,176.044,177.0515,183.0209,192.0216,194.0551,195.0579,204.9367,205.0834,206.0892,208.0164,210.0322,211.0528,222.0867,223.0896,224.0914,236.0481,238.064,239.0664,240.0603,271.9884,300.0196,318.0304,328.0515,346.0614,374.093 0.00999201,0.00636254,0.011405559999999999,0.042121259999999994,0.02179875,0.01306044,0.00828697,0.35517701,0.02519315,0.005296889999999999,0.03502217,0.008155329999999999,0.00868816,0.0488035,0.0328282,1.0,0.0757675,0.00655686,0.03036154,0.14858253,0.01519801,0.00559465,0.00663209,0.01919105,0.020614,0.00647851,0.025030169999999997,0.02187711 CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C JOOMJVFZQRQWKR C14H20N3O5PS C14H21N3O5PS 373.086124 374.0934 [M+H]+ QTOF 30.0 test True +94 153080 MassSpecGymID0221881 68.049377,79.054039,80.04937,84.044296,91.054039,95.049072,105.044823,105.069847,107.060303,108.068253,109.076019,118.065025,123.079292,124.086525,128.061996,129.069733,131.085556,133.076157,134.070801,135.09169,136.099518,137.106995,145.064896,145.076569,146.060043,147.079941,150.102539,157.064896,174.073547,174.091522,177.114548,184.075851,197.082336,212.070435,212.107193,212.130219,217.097397,224.081284,225.077347,240.101837,255.113281,264.088226,278.105194,281.104523,290.103058,301.116821,306.099091,308.114838,317.113739,320.115417,329.114563,330.159302,331.12973,336.145752,343.129364,345.10788,345.146576,356.12439,357.145905,359.16156,370.140686,373.140839,384.155731,385.14212,386.149628,387.157196,396.157806,398.136627,401.170776,412.151825,413.160492,414.16748,426.166992,427.173798,428.183105,442.198853 0.03041,0.14939,0.08069000000000001,0.06174,0.09802,0.059989999999999995,0.03453,0.03961,0.06394999999999999,0.03992,0.024780000000000003,0.05778,0.02427,0.02461,0.03015,0.05697,0.22576000000000002,0.031110000000000002,0.02255,0.05,0.0326,0.02926,0.05337,0.022629999999999997,0.28876,0.024310000000000002,0.025169999999999998,0.10389,0.023370000000000002,1.0,0.02624,0.053419999999999995,0.024329999999999997,0.06842,0.38768,0.02249,0.07755,0.03058,0.03915,0.023690000000000003,0.024460000000000003,0.05987,0.024380000000000002,0.03214,0.022869999999999998,0.03259,0.07657,0.02444,0.0414,0.02773,0.19365,0.04088,0.02388,0.02548,0.04636,0.0342,0.03249,0.09090999999999999,0.28697,0.04504,0.09075,0.06259,0.27251000000000003,0.07203999999999999,0.09598000000000001,0.04359,0.06097,0.041260000000000005,0.03899,0.46946,0.04521,0.34712000000000004,0.024569999999999998,0.02267,0.02688,0.16398 CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NCCCC7=C8CN(C(=O)C8=CC=C7)C9CCC(=O)NC9=O LKCUEUQTTCOYPW C41H42N10O6 C41H43N10O6 770.3288839999999 771.33616 [M+H]+ Orbitrap 60.0 test True +95 166188 MassSpecGymID0237582 44.049511,62.060005,142.065216,165.054642,193.085922,193.12735,349.154266 0.016220000000000002,0.12759,0.00747,0.010920000000000001,1.0,0.008060000000000001,0.13513 CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CCC(C4=CC=C3)NCCO)OCC NUIKTBLZSPQGCP C23H27N3O4 C23H28N3O4 409.200154 410.20743 [M+H]+ Orbitrap 20.0 test True +96 143468 MassSpecGymID0211726 55.05423,65.038689,67.054138,67.057602,68.049507,79.013741,79.020027,79.054169,81.069817,82.065071,82.069817,105.07032,107.085426,109.101143,109.107986,109.114708,109.118782,119.085556,123.080406,133.076035,134.027145,146.027069,151.13562,152.143127,153.03688,153.051544,161.120193,169.03186,171.04747,174.127609,183.047394,197.063248,198.058167,208.078369,209.989136,304.0672,315.955933,315.97998,315.997589,316.066956,316.1362,316.153961,316.178802,316.20285,317.07016,412.161407 0.00246,0.00123,0.12553,0.00223,0.00135,0.0022500000000000003,0.0024,0.0026,0.00751,0.06628,0.00108,0.0036,0.00267,0.19225,0.0032300000000000002,0.00121,0.0013800000000000002,0.02626,0.00668,0.01546,0.0023699999999999997,0.026779999999999998,0.00117,0.00131,0.03419,0.00105,0.00095,0.14978,0.07455,0.00182,0.00169,0.00191,0.00198,0.00094,0.00316,0.010289999999999999,0.0017699999999999999,0.0066300000000000005,0.00447,1.0,0.00611,0.00734,0.00301,0.00165,0.00695,0.00147 CCC1=CC=C(C=C1)S(=O)(=O)C2CS(=O)(=O)CC2NCCC3=CCCCC3 KEZCRCISUVKQPR C20H29NO4S2 C20H30NO4S2 411.153804 412.16108 [M+H]+ Orbitrap 30.0 test True +97 145820 MassSpecGymID0214173 42.577465,57.069859,58.065079,81.033401,95.012726,100.112061,131.060669,138.05513,145.049271,145.076096,171.055862,173.071274,174.102753,187.123138,202.053329,202.097687,203.101837,216.113312,225.06572,230.165558,246.160568,258.095703,258.136292,258.160156,259.163757,268.108154,296.103271,315.182831,340.165863,383.208313 0.0051600000000000005,0.041120000000000004,0.00936,0.00645,0.0425,0.22245,0.01214,0.015569999999999999,0.00464,0.60333,0.00437,0.0040999999999999995,0.00634,0.008199999999999999,0.00699,1.0,0.00392,0.00444,0.00626,0.02061,0.01165,0.00627,0.01352,0.83099,0.00488,0.0044,0.00632,0.00788,0.07478,0.25109000000000004 CCCCN(C)C(=O)CN1C2=CC=CC=C2N=C1CN(C)C(=O)C3=CC=CO3 NDMWRVJGOOVCTJ C21H26N4O3 C21H27N4O3 382.200494 383.20777 [M+H]+ Orbitrap 30.0 test True +98 166952 MassSpecGymID0238409 53.038319,79.053818,81.069473,81.074966,81.077606,94.064713,95.048851,112.075035,124.075195,124.111481,150.023972,156.137863,200.003891,212.004318,230.08754,233.083984,239.015503,240.023178,319.078369,320.08609,350.084198,430.146881 0.03391,0.27760999999999997,1.0,0.026690000000000002,0.01562,0.01948,0.022709999999999998,0.01546,0.01629,0.02581,0.01843,0.057969999999999994,0.01968,0.030139999999999997,0.02365,0.07119,0.48841999999999997,0.06503,0.0444,0.03191,0.2036,0.04034 COCCNC1CCC(CC1)NC2=NC=C(C(=C2)C3=CSC(=N3)NCC4(CCOCC4)C#N)Cl XSDZPPRQLIZLDG C24H33ClN6O2S C24H34ClN6O2S 504.207424 505.2147 [M+H]+ Orbitrap 60.0 test True +99 102917 MassSpecGymID0148223 117.0906,121.0645,133.07,149.0592,159.0643,175.0794,177.0574,189.091,203.0946,205.0776,217.074,242.1288,245.0746,251.1389,253.1208,257.1115,259.1449,263.1103,265.1121,267.1423,269.1185,271.1047,277.1255,281.1198,291.1019,292.1274,295.1385,296.123,297.1151,297.155,299.1195,303.1244,305.1208,309.138,310.1107,311.171,313.144,313.2142,323.1299,327.1361,328.1528,329.1336,333.1254,337.1449,341.1405,349.1193,351.1305,353.1113,355.1555,358.1557,359.1617,364.6081,365.1426,366.144,368.925,369.1349,373.1682,383.1463,393.169,397.1742,398.1709,401.161,419.1518,421.1677,425.1913,429.129,439.1684,441.1651,443.1976,443.2757,449.1598,453.1993,467.1809,471.2019,481.1806,489.1329,499.2009,539.1685,541.2413,549.1957,803.3288,817.3345 0.04135135,0.18949950000000002,0.06412411999999999,0.47056055999999996,0.24770771,0.06272272,0.042092090000000006,0.09435435,0.03755756,0.03926927,0.03327327,0.03302302,0.06,0.035135139999999995,0.04613614,0.05146146,0.040030029999999994,0.08362362,0.04497497,0.09612612999999999,0.04653654,0.04527528,0.10892893000000001,0.28164163999999997,0.05411411,0.03304304,0.26945946,0.04101101,0.060200199999999995,0.03521522,0.07552553,0.055245249999999996,0.39271270999999996,0.11694695,0.05675676,0.03421421,0.2863964,0.044184179999999997,0.91321321,0.09378378,0.0691992,0.09568569,0.04871872,0.27248248,0.41753754,0.04107107,0.36474474,0.055615620000000004,1.0,0.07954955,0.06646647,0.032632629999999996,0.08913914,0.05086086,0.03541542,0.7668969,0.14874874999999999,0.41714714999999997,0.06867867999999999,0.046966970000000004,0.0372973,0.6277677700000001,0.06742743,0.12698699,0.04227227,0.03508509,0.16508509,0.035005009999999996,0.037087089999999996,0.041031029999999996,0.042302299999999994,0.08284284,0.07856857,0.29738739,0.20600601000000002,0.041901900000000006,0.13007007,0.0354955,0.039289290000000004,0.03421421,0.04296296,0.14282282000000002 CCC(C)C(=O)O[C@@H]1C[C@]2([C@@H](OC(=O)CC23[C@]45[C@]1([C@@]6([C@H](C7(CC6([C@@]([C@H]4OC(=O)C)(C7OC(=O)C8(C(O8)C)C)O)O)C)CC(=O)OC)C)OC(O5)(O3)C)C9=COC=C9)C HPSILLNWMJOWNM C41H52O17 C41H53O17 816.318824 817.3261 [M+H]+ QTOF 40.0 test True