spec_id,file_name,mol_id,smiles,prec_type,inst_type,ion_mode,ace,nce,prec_mz,peaks
37,riken_0479,36,C1=CN=CC=C1C(=O)O,[M + H]+,Unknown (LCMS),P,5.0,,124.03983,"[(80.0519, 680.2), (96.0469, 573.2), (124.0398, 2674.0)]"
38,riken_0479,36,C1=CN=CC=C1C(=O)O,[M + H]+,Unknown (LCMS),P,30.0,,124.03983,"[(78.035, 50.15), (79.0419, 86.94), (80.0498, 208.6), (96.0452, 123.1), (124.0398, 93.25)]"
40,riken_0362,38,CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,30.0,,465.1033,"[(71.0407, 2023.0), (71.0848, 592.6), (85.0231, 2744.0), (85.0713, 797.6), (153.0202, 919.3), (165.0206, 799.0), (245.0489, 718.2), (273.0446, 1199.0), (290.0478, 327.8), (301.0399, 405.5), (319.0505, 15940.0), (319.1438, 2786.0), (320.0526, 849.9)]"
41,riken_0362,38,CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,5.0,,465.1033,"[(71.0394, 1088.0), (85.0211, 1710.0), (85.0689, 182.4), (129.052, 725.1), (137.0217, 132.4), (147.0644, 153.3), (153.0172, 842.4), (165.0174, 345.9), (217.0495, 319.8), (245.0439, 470.7), (273.039, 460.4), (319.0432, 12410.0), (319.1336, 701.8), (320.0487, 707.3), (465.1033, 349.6)]"
42,riken_0362,38,CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,5.0,,465.1033,"[(169.0456, 82.18), (341.0244, 606.7), (341.1158, 33.42), (487.0819, 2280.0), (487.1919, 61.03), (631.0213, 30.24), (659.0114, 30.85), (659.0441, 109.1), (805.0914, 47.4), (951.1807, 862.1)]"
99,riken_0360,84,C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,30.0,,449.1084,"[(137.023, 345.1), (165.0199, 709.5), (283.0631, 1320.0), (286.0511, 472.1), (287.0579, 910.5), (297.079, 1326.0), (299.0582, 14250.0), (299.1482, 2601.0), (300.064, 1919.0), (300.1537, 442.4), (311.0588, 1829.0), (311.0947, 454.8), (311.1515, 303.8), (313.0732, 598.0), (321.0795, 587.3), (323.0582, 447.6), (324.0663, 443.6), (325.0367, 326.7), (325.0741, 4658.0), (325.1671, 812.9), (326.0778, 356.0), (329.0692, 8618.0), (329.1634, 1393.0), (330.0723, 672.3), (337.0744, 577.6), (339.0901, 3413.0), (339.186, 582.4), (349.0746, 873.7), (353.0696, 1792.0), (365.0701, 2161.0), (365.1686, 313.2), (377.0704, 1362.0), (395.0809, 633.5)]"
100,riken_0360,84,C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,5.0,,449.1084,"[(121.0261, 419.9), (123.0055, 541.6), (135.043, 617.5), (137.0226, 1304.0), (149.0231, 1028.0), (161.0237, 627.4), (163.0395, 654.0), (165.0185, 4056.0), (165.083, 349.3), (177.0186, 471.5), (187.04, 324.6), (271.0618, 360.4), (283.0609, 1418.0), (286.049, 538.7), (287.0559, 982.1), (295.0611, 425.9), (297.0766, 1150.0), (299.0559, 15920.0), (299.1436, 854.5), (300.0619, 2471.0), (311.0564, 1950.0), (311.0916, 390.8), (313.0728, 521.4), (321.0768, 519.7), (323.0558, 445.8), (324.063, 431.1), (325.0716, 3344.0), (329.0667, 11030.0), (329.157, 547.0), (330.0712, 680.6), (337.0716, 537.7), (339.0874, 2746.0), (349.0724, 653.4), (353.0667, 5879.0), (354.0696, 397.7), (365.0673, 2166.0), (367.0833, 547.5), (377.0668, 1810.0), (383.0773, 3502.0), (395.0775, 3199.0), (413.0887, 2886.0), (431.099, 3516.0), (449.1084, 10640.0), (449.2162, 512.2), (450.1128, 934.8)]"
101,riken_0360,84,C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,5.0,,449.1084,"[(321.0369, 142.7), (351.0476, 129.4), (381.0608, 210.2), (435.071, 167.7), (453.0799, 1391.0), (454.085, 119.9), (471.0903, 6314.0), (471.1996, 213.4), (472.0949, 574.1)]"
161,riken_0377,121,COC1=CC=C(C=C1)C=CC(=O)O,[M + H]+,Unknown (LCMS),P,5.0,,179.0718,"[(77.0388, 1468.0), (79.0545, 1336.0), (89.0388, 670.8), (90.0467, 1989.0), (90.0971, 405.0), (103.0549, 1739.0), (103.1084, 355.4), (105.0703, 749.5), (118.042, 3201.0), (118.0993, 633.8), (133.0655, 9115.0), (133.1266, 1819.0), (161.0603, 17660.0), (161.1277, 3761.0), (161.2562, 834.6), (179.0718, 1127.0)]"
162,riken_0377,121,COC1=CC=C(C=C1)C=CC(=O)O,[M + H]+,Unknown (LCMS),P,5.0,,179.0718,"[(77.0385, 208.3), (77.0834, 42.43), (79.0546, 230.0), (79.1013, 51.17), (90.046, 349.3), (90.0954, 69.1), (103.0541, 281.2), (103.1067, 42.98), (105.0696, 115.1), (118.0413, 560.8), (118.0982, 85.56), (133.0651, 1485.0), (133.1256, 281.2), (161.0603, 1790.0), (161.1268, 304.1)]"
163,riken_0377,121,COC1=CC=C(C=C1)C=CC(=O)O,[M + H]+,Unknown (LCMS),P,30.0,,179.0718,"[(75.024, 185.3), (77.0396, 3739.0), (77.0853, 693.4), (79.0553, 1715.0), (79.102, 309.6), (89.0399, 2372.0), (89.0885, 399.6), (90.0476, 5516.0), (90.0972, 1004.0), (91.0554, 745.6), (92.0266, 682.9), (94.0426, 297.4), (101.0398, 443.9), (102.0479, 472.0), (103.0557, 2256.0), (103.1081, 398.3), (105.0711, 407.7), (118.0431, 4636.0), (118.099, 766.0), (119.0508, 319.4), (133.067, 2000.0), (133.1268, 327.1), (161.0626, 166.9)]"
67,ipb_0048,143,CON1C=C(C2=CC=CC=C21)C=O,[M + H]+,Unknown (LCMS),P,15.0,,176.07115,"[(116.05, 0.04891790708097467), (117.057, 0.022197361422580213), (133.051, 0.16622176003995884), (145.053, 0.015496254076269587), (148.075, 0.09976242009991516), (161.047, 0.17024999211502512), (176.067, 0.4771543051652765)]"
68,ipb_0048,143,CON1C=C(C2=CC=CC=C21)C=O,[M + H]+,Unknown (LCMS),P,25.0,,176.07115,"[(89.038, 0.01752304026228943), (90.046, 0.009741708683203506), (91.053, 0.007877258193256917), (104.05, 0.08014502172402584), (105.057, 0.12799763343510417), (116.05, 0.12623893195701616), (117.057, 0.13430190144975074), (118.065, 0.004302046089831242), (132.044, 0.024368430963863916), (133.051, 0.2344247658137614), (144.044, 0.05215341534965075), (145.052, 0.06639765018240942), (148.074, 0.017289365655726276), (159.031, 0.0062169447893809515), (160.041, 0.007786231056691434), (161.048, 0.07283842373818936), (176.07, 0.010397230655848527)]"
69,ipb_0048,143,CON1C=C(C2=CC=CC=C21)C=O,[M + H]+,Unknown (LCMS),P,40.0,,176.07115,"[(89.038, 0.17497823910384833), (90.046, 0.14494931904350256), (104.049, 0.3145433621458198), (105.057, 0.04739772142901201), (116.05, 0.08919188431573245), (117.057, 0.14518821472705232), (132.043, 0.03208788945461609), (144.045, 0.05166336978041633)]"
70,ipb_0048,143,CON1C=C(C2=CC=CC=C21)C=O,[M + H]+,Unknown (LCMS),P,55.0,,176.07115,"[(77.039, 0.05373602837762643), (89.038, 0.4941771110999098), (90.046, 0.13724430040828914), (104.05, 0.23829857785710967), (116.05, 0.076543982257065)]"
76,ipb_0028,145,C(C(C(=O)O)N)SSCC(C(=O)O)N,[M + H]+,Unknown (LCMS),P,10.0,,241.0311253160905,"[(151.984, 0.022819121385925182), (154.0, 0.005189457882102382), (195.024, 0.008986891958585791), (241.031, 0.9535062714014483), (242.033, 0.009498257371938388)]"
77,ipb_0028,145,C(C(C(=O)O)N)SSCC(C(=O)O)N,[M + H]+,Unknown (LCMS),P,20.0,,241.0311253160905,"[(57.073, 0.0019914555096764443), (69.073, 0.00349225281936709), (71.087, 0.0018156330265711384), (73.029, 0.0014798029902553147), (74.025, 0.053309756435846185), (83.087, 0.0028310306004660033), (84.962, 0.006499066365613661), (88.04, 0.005360351875864188), (90.056, 0.00303045686643928), (97.104, 0.003216756740599883), (111.118, 0.0016661028644159178), (120.012, 0.18943882144612037), (121.015, 0.0015270500933159939), (121.103, 0.0016975745749065459), (122.028, 0.13401955104893315), (136.972, 0.0037493640421316066), (137.038, 0.002873019239336665), (139.113, 0.00171070096671922), (151.984, 0.3953732473697005), (152.986, 0.0037860942168122516), (154.0, 0.02922879759562458), (178.0, 0.013968932202818887), (195.025, 0.03757500823562475), (205.993, 0.0027444438592920386), (224.004, 0.005168833074838305), (241.031, 0.09244589593871021)]"
78,ipb_0028,145,C(C(C(=O)O)N)SSCC(C(=O)O)N,[M + H]+,Unknown (LCMS),P,30.0,,241.0311253160905,"[(55.021, 0.0029671594386441185), (55.058, 0.0041722914463043735), (57.072, 0.0030632035198466193), (58.997, 0.0012483292005115803), (67.057, 0.0015315843417003858), (69.073, 0.008003673433541763), (71.086, 0.0016180135638488823), (73.029, 0.010634765679091747), (74.024, 0.34086009582321813), (75.025, 0.0023334148157801715), (76.023, 0.011734273582941344), (78.97, 0.0018964961119565336), (79.056, 0.0009314568890796068), (81.073, 0.0017524474083757057), (83.087, 0.0032552568458057737), (84.962, 0.012867363820588264), (86.993, 0.003812187105575228), (88.04, 0.006361657558503718), (90.056, 0.0003984941040534678), (92.018, 0.016391488355447684), (93.072, 0.001867686371240368), (95.087, 0.0014499625490788912), (97.103, 0.0026262848160229814), (102.984, 0.002448653778644834), (105.003, 0.011907097190792491), (105.982, 0.0017188650745783858), (107.995, 0.0025062384236313167), (120.012, 0.3483644584784228), (121.015, 0.0033512660905624272), (121.102, 0.0014883871488490614), (122.028, 0.10765367514575308), (136.974, 0.006332847817787552), (151.984, 0.06810096674969236), (154.0, 0.0020981642969696923), (177.997, 0.002251793023158677)]"
79,ipb_0028,145,C(C(C(=O)O)N)SSCC(C(=O)O)N,[M + H]+,Unknown (LCMS),P,40.0,,241.0311253160905,"[(41.039, 0.002819161207675454), (42.037, 0.0011746505031981058), (43.056, 0.003309476740970763), (46.031, 0.0031153960608542464), (47.993, 0.006588270483917426), (55.021, 0.009458508778124017), (55.057, 0.012829290271633952), (57.072, 0.005495318821765528), (58.997, 0.007936607578725012), (59.052, 0.0016342830384693144), (62.931, 0.0017466648775396234), (64.932, 0.0012052722577131764), (67.057, 0.004238969477521215), (69.073, 0.010898772379985844), (70.031, 0.0011644228371900723), (73.029, 0.020765897850358966), (74.017, 0.6124350903014107), (75.018, 0.004627130837754248), (76.023, 0.029540071658580188), (77.042, 0.0009601757345745518), (78.97, 0.004667980258277352), (79.057, 0.0031256237268622797), (81.071, 0.0020735214852334862), (83.087, 0.0023493010063962115), (84.962, 0.02138892806772259), (86.992, 0.012645437257525469), (88.04, 0.0026761576140900746), (91.057, 0.0026250805275589368), (92.018, 0.017466648775396235), (93.073, 0.002665929948082041), (95.087, 0.001756892543547657), (97.104, 0.0007456397224419676), (102.985, 0.0032175502339165216), (105.003, 0.01534205020363161), (105.98, 0.0020530661532174193), (107.089, 0.000715017967926897), (107.996, 0.0012052722577131764), (120.012, 0.14037649202202246), (121.016, 0.0013789588493226563), (122.028, 0.016823101982507513), (151.986, 0.0027579176986453125)]"
94,ipb_0045,150,COC1=CC2=C(C=C1)NC=C2CC(=O)O,[M + H]+,Unknown (LCMS),P,10.0,,206.0811696640905,"[(160.075, 0.11687566375614633), (206.079, 0.8663810035221854), (207.084, 0.016743332721668346)]"
95,ipb_0045,150,COC1=CC2=C(C=C1)NC=C2CC(=O)O,[M + H]+,Unknown (LCMS),P,20.0,,206.0811696640905,"[(160.075, 0.9096161710835202), (161.078, 0.0215750040386958), (206.079, 0.06880882487778398)]"
96,ipb_0045,150,COC1=CC2=C(C=C1)NC=C2CC(=O)O,[M + H]+,Unknown (LCMS),P,30.0,,206.0811696640905,"[(103.054, 0.008644386560405459), (117.057, 0.026906806739221842), (130.063, 0.01725317400853638), (132.077, 0.006501108371936199), (133.062, 0.05261442979405347), (145.049, 0.10081751736325917), (146.055, 0.0044112666428684204), (147.065, 0.004060944168574419), (160.075, 0.7558197935145674), (161.079, 0.022970572836577326)]"
97,ipb_0045,150,COC1=CC2=C(C=C1)NC=C2CC(=O)O,[M + H]+,Unknown (LCMS),P,40.0,,206.0811696640905,"[(45.033, 0.001986555946310665), (77.035, 0.009010674572248321), (79.053, 0.005705949028730378), (89.037, 0.0017513911524093407), (90.045, 0.011832701183763419), (91.053, 0.004127826864522181), (95.047, 0.0012501136617566013), (101.039, 0.0016461780996588737), (103.055, 0.04814153671185772), (104.05, 0.00992041038735313), (105.069, 0.006683740779285864), (115.053, 0.0023393031371626515), (116.048, 0.002425962173612826), (117.057, 0.22122586827458324), (118.05, 0.02563958896963731), (119.044, 0.001076820131205855), (128.047, 0.00810093875714351), (129.049, 0.00235169702371245), (130.062, 0.02882675665855419), (131.063, 0.0031005086524667083), (132.043, 0.015019868872680303), (133.061, 0.09723615102822014), (134.063, 0.004158774767372271), (144.043, 0.001293430908806887), (145.049, 0.2454234960356129), (146.055, 0.015440696541332568), (147.065, 0.002797263380765105), (160.075, 0.21371284150219302), (161.078, 0.007772954797041517)]"
98,ipb_0045,150,COC1=CC2=C(C=C1)NC=C2CC(=O)O,[M + H]+,Unknown (LCMS),P,50.0,,206.0811696640905,"[(45.032, 0.0020715237394446978), (65.038, 0.0015870210434047515), (75.022, 0.0021979524981272157), (77.037, 0.04209091511759907), (78.037, 0.0021698572184199894), (79.052, 0.009732720104881529), (89.035, 0.018791354752374922), (90.044, 0.08015112362402058), (91.051, 0.011460177295705353), (95.048, 0.005596676320360411), (101.038, 0.004683780985460853), (102.046, 0.004143087730006454), (103.054, 0.06049606040179227), (104.05, 0.03055349592825737), (105.063, 0.007836731486931406), (115.052, 0.002359439979768178), (116.048, 0.01516086499811564), (117.057, 0.40251117059063396), (118.05, 0.05558051348430534), (119.043, 0.004037750556662885), (128.047, 0.007450522018749694), (129.045, 0.005048939119420676), (130.062, 0.013939002088670712), (132.041, 0.012183489869256723), (133.061, 0.0409041914333467), (134.061, 0.0024296781790362435), (144.039, 0.0022190038323491056), (145.049, 0.11038860803224725), (146.058, 0.014135628795504236), (160.075, 0.028088718775145623)]"
99,ipb_0045,150,COC1=CC2=C(C=C1)NC=C2CC(=O)O,[M + H]+,Unknown (LCMS),P,60.0,,206.0811696640905,"[(45.032, 0.0019090923508326245), (51.022, 0.002804212782703338), (63.021, 0.0024715085293383994), (64.029, 0.002796313938073796), (65.038, 0.004451905625464941), (66.045, 0.0013228874340262067), (75.02, 0.006788764978453059), (76.028, 0.0013466761723268498), (77.037, 0.07821734079771078), (78.035, 0.009268203087225006), (79.052, 0.006772936554389969), (89.037, 0.10835880941237393), (90.044, 0.18115781940745512), (91.05, 0.023241812463356434), (92.024, 0.0037310515323082417), (93.053, 0.0007842292590170691), (94.039, 0.0010060423395283633), (95.048, 0.009387023839512199), (96.046, 0.0012833010064664798), (101.038, 0.005315369209209476), (102.043, 0.006923444889607347), (103.052, 0.028596768100125635), (104.049, 0.042507002310396697), (105.048, 0.00555301071378386), (115.049, 0.001774412439678337), (116.048, 0.04186538254196746), (117.057, 0.30734804005998945), (118.053, 0.04353680265342169), (119.044, 0.004396460039038119), (120.047, 0.0008079872625137063), (128.049, 0.0034458632859365778), (129.043, 0.003841942705161886), (130.062, 0.006574881477375312), (132.043, 0.005640143883140866), (133.063, 0.00910976517257408), (134.058, 0.0009743547565981786), (144.041, 0.001718966853251515), (145.049, 0.023946838132450042), (146.056, 0.005228205305048463), (160.075, 0.0037944266981686115)]"
134,ipb_0132,130,C1=CC(=CC=C1CCN)O,[M + H]+,Unknown (LCMS),P,10.0,,138.09134042409053,"[(103.054, 0.001843316105417425), (121.063, 0.9207373153933192), (122.067, 0.07557605239584597), (138.089, 0.001843316105417425)]"
135,ipb_0132,130,C1=CC(=CC=C1CCN)O,[M + H]+,Unknown (LCMS),P,15.0,,138.09134042409053,"[(103.052, 0.0054694566906180785), (119.046, 0.003646304460412052), (120.055, 0.000911576115103013), (121.064, 0.9106654496533597), (122.067, 0.0793072130805071)]"
136,ipb_0132,130,C1=CC(=CC=C1CCN)O,[M + H]+,Unknown (LCMS),P,20.0,,138.09134042409053,"[(102.042, 0.0008725995123031736), (103.05, 0.01919718927066982), (104.063, 0.0008725995123031736), (119.049, 0.010471194147638084), (120.057, 0.00959859463533491), (121.063, 0.871727784518655), (121.784, 0.0008725995123031736), (121.813, 0.0008725995123031736), (122.067, 0.07591624474315456), (134.937, 0.002617798536909521), (152.955, 0.0008725995123031736), (159.871, 0.0008725995123031736), (232.958, 0.0017451990246063471), (422.495, 0.0008725995123031736), (439.515, 0.0008725995123031736), (582.782, 0.0008725995123031736), (935.095, 0.0008725995123031736)]"
70,mona_131,172,CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)OC(C=O)C(CO)NC(=O)C)NC(=O)C)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O,[M + H]+,Unknown (LCMS),P,,,714.2927381160905,"[(203.9, 0.019089751228871077), (310.8, 0.016487721681991547), (349.0, 0.002334448013039702), (349.6, 0.01526786666393917), (350.2, 0.0031642465656403123), (456.8, 0.0038095890308681235), (467.3, 0.004963040612694454), (512.8, 0.008937407841578909), (513.5, 0.09134158414087484), (514.2, 0.028376391257983108), (515.0, 0.003607917937092426), (551.7, 0.011013129370989194), (552.4, 0.05518861478271983), (553.1, 0.013674184194514096), (553.9, 0.0021952468754747644), (613.0, 0.004902047547113435), (613.9, 0.004918771655210425), (658.9, 0.07997922258235253), (659.8, 0.13570890379955894), (660.4, 0.017845303044835132), (661.1, 0.00485236821898438), (670.4, 0.0026108845970899386), (815.7, 0.004179480904369529), (816.6, 0.00950798481653218), (861.3, 0.023098550568417333), (861.9, 0.183125859954446), (862.8, 0.20978560081523018), (863.5, 0.02939949675245491), (864.2, 0.010634384545133388)]"
71,mona_131,172,CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)OC(C=O)C(CO)NC(=O)C)NC(=O)C)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O,[M + H]+,Unknown (LCMS),P,,,714.2927381160905,"[(203.3, 0.008127227135230094), (203.9, 0.07737709498984212), (204.5, 0.0019533768299254332), (264.9, 0.008937844254749852), (270.1, 0.001898106628379352), (310.1, 0.006584948451497276), (310.8, 0.07842984510463187), (311.4, 0.006574421419217732), (312.1, 0.002639770092315696), (331.1, 0.0019775891917157254), (331.7, 0.0121592586682698), (349.0, 0.003305634422703129), (349.5, 0.05100571821154097), (350.3, 0.01381207400414795), (456.0, 0.005051619526901816), (456.7, 0.013048831343096262), (467.6, 0.02102867252451908), (468.4, 0.002214459608582659), (512.8, 0.02356053537841756), (513.5, 0.1875473415204662), (514.2, 0.04704211520152842), (515.0, 0.004837384198682987), (551.6, 0.003041920354844371), (552.2, 0.05284802950581798), (553.0, 0.03531448548692748), (553.7, 0.0045989365086738666), (612.8, 0.008590437185737584), (613.7, 0.013869975494895563), (658.8, 0.04897917541274157), (659.6, 0.12675105193006403), (660.3, 0.03261944706853912), (661.0, 0.005547989822863543), (670.1, 0.0019086355361323107), (671.0, 0.0032050959193342526), (815.8, 0.004191521792268712), (816.9, 0.00851147975495747), (861.6, 0.01930216421173729), (862.6, 0.0388622510294272), (863.4, 0.012743534278675585)]"
72,mona_131,172,CC1C(C(C(C(O1)OC2C(C(OC(C2O)CO)OC(C=O)C(CO)NC(=O)C)NC(=O)C)OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O)O,[M + H]+,Unknown (LCMS),P,,,714.2927381160905,"[(203.2, 0.014113679223627048), (203.9, 0.21783381195342824), (204.4, 0.004508404024108487), (264.1, 0.0022425990940605437), (264.9, 0.03848536177260051), (266.1, 0.0024663231322891925), (269.8, 0.0042525494986167065), (310.2, 0.013839973217245685), (310.8, 0.17362443763914187), (311.5, 0.006015570028956821), (312.1, 0.007413847446223997), (314.0, 0.003131546205570691), (331.5, 0.023145957829168954), (332.3, 0.007271044312459808), (349.1, 0.005844206704107418), (349.7, 0.06402326773564339), (350.5, 0.01043055602280908), (456.0, 0.004203162216770626), (456.7, 0.0257461594439466), (457.4, 0.00581683588563547), (466.8, 0.004257309167407889), (467.4, 0.0447984361518946), (468.2, 0.01866551930983905), (512.8, 0.003712278078209814), (513.5, 0.11947836487214038), (514.2, 0.044007072053125235), (515.1, 0.006646281691410539), (552.2, 0.019807942201614442), (553.0, 0.01311405946561584), (553.8, 0.0037943905336256583), (612.8, 0.0035819698918992727), (613.4, 0.009615391401745678), (614.2, 0.0028269012628775827), (641.8, 0.0023229253122183705), (658.9, 0.026668428593671266), (659.8, 0.0298755413486086), (660.5, 0.0067355325608440975), (670.6, 0.0031589170240426396), (863.5, 0.00252344569279774)]"
321,mona_2759,224,COC1=NC=C(C=C1)C2=CN=C3N2N=C(C=C3)NCC4=CC=C(C=C4)S(=O)(=O)N,[M + H]+,Orbitrap (LCMS),P,40.0,,411.123347867037,"[(91.0542, 0.71), (106.0652, 0.14), (145.2435, 0.08), (164.6044, 0.08), (168.5322, 0.08), (186.067, 0.08), (199.0129, 0.08), (210.092, 0.32), (212.0697, 0.3), (212.0927, 0.09), (213.6522, 0.46), (213.6772, 0.17), (214.0848, 0.32), (223.0863, 1.01), (225.0782, 0.11), (227.093, 1.88), (237.1041, 0.09), (239.0802, 0.11), (240.0857, 0.14), (241.0959, 2.71), (252.0874, 0.32), (252.1136, 0.13), (273.1133, 0.18), (287.1055, 0.58), (298.1102, 0.16), (299.1205, 0.15), (300.1242, 1.46), (301.1031, 0.11), (301.137, 0.12), (302.1386, 0.76), (303.1244, 0.4), (313.1089, 0.13), (314.105, 0.64), (315.1115, 3.08), (316.1194, 0.13), (328.1207, 0.1), (329.1253, 0.56), (330.1347, 14.54), (331.1431, 0.15), (370.8074, 0.09), (385.0118, 0.08), (396.101, 1.3), (411.1231, 100.0)]"
396,mona_1182,239,CC1(C=CC2=C(O1)C=CC3=C2C4=C(N3)C5=NC6=CC=CC=C6C(=O)N5CC4)C,[M + H]+,Unknown (LCMS),P,,,370.155,"[(55.607006, 1.335198), (65.039383, 12.962642), (66.433372, 8.258209), (66.437248, 2.926955), (77.551666, 1.407161), (90.03437, 2.202131), (92.050148, 21.925721), (95.04953, 2.200834), (97.42807, 1.601006), (103.054932, 1.222248), (104.049965, 1.866294), (105.070534, 2.937732), (115.054649, 5.660578), (120.044662, 40.860456), (128.062317, 2.630062), (129.045258, 1.600583), (129.069855, 1.360594), (130.02887, 2.777361), (130.06572, 1.712543), (140.049606, 5.731384), (145.039932, 6.662444), (147.055344, 5.816877), (152.062637, 2.621893), (153.069901, 2.702659), (154.065338, 7.281814), (155.060364, 5.851453), (165.069717, 2.045846), (166.065338, 7.15377), (167.060486, 4.844069), (167.073441, 5.261653), (168.081024, 3.285314), (170.060608, 3.085472), (179.085495, 1.747863), (180.08107, 11.502859), (181.089401, 2.475057), (183.054962, 2.644631), (185.071609, 2.032172), (190.06514, 2.055221), (191.073242, 3.383461), (193.075836, 3.162896), (194.059906, 17.387229), (197.069855, 1.484529), (208.075974, 24.457583), (209.069824, 2.497133), (209.086166, 1.572131), (210.09169, 9.189225), (218.083832, 1.460074), (221.072296, 2.094859), (224.106354, 5.431575), (235.087555, 3.161591), (236.082886, 1.577965), (243.092957, 2.014607), (244.088013, 2.204645), (250.098602, 6.114879), (255.090439, 1.537771), (256.087494, 2.529157), (257.095001, 12.510076), (258.10321, 3.392906), (261.089844, 1.316413), (262.097778, 6.193296), (268.088379, 2.358349), (269.095764, 2.574776), (270.103516, 11.662783), (271.088104, 1.757531), (272.082611, 5.547363), (273.089111, 2.737762), (274.097656, 8.690386), (282.104004, 2.976638), (283.111145, 1.891983), (285.089752, 14.549179), (286.097595, 45.959473), (287.106201, 2.615197), (295.085175, 1.384696), (297.091614, 2.299896), (298.09787, 29.492856), (298.130341, 1.904807), (299.104828, 21.638304), (300.112488, 18.302562), (301.085083, 3.248124), (302.092651, 8.545018), (309.102844, 2.219656), (310.09668, 12.959032), (311.106506, 13.54745), (312.113251, 42.685137), (314.092865, 14.214307), (315.101044, 5.833431), (322.098572, 8.044805), (324.113281, 7.760005), (325.085114, 2.076997), (325.124939, 2.596669), (326.092194, 33.816753), (326.1297, 40.742093), (327.099884, 2.346577), (327.135406, 3.320074), (328.108368, 9.428539), (335.106934, 1.851012), (336.113953, 16.080094), (337.12619, 4.017187), (338.092499, 7.108009), (338.129639, 2.600559), (339.100464, 10.405696), (340.108276, 63.558584), (341.111938, 1.584346), (342.160675, 8.188809), (352.107117, 8.542083), (352.144897, 32.467845), (354.123962, 100.0), (355.131622, 22.039179), (368.140503, 2.169914), (370.153534, 11.034977)]"
398,mona_646,241,CC1(C2CC(C3(C(C2(C(CC1O)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C,[M + H]+,Unknown (LCMS),P,35.0,,461.253751,"[(133.07, 1.320648), (145.11, 0.741442), (159.11, 1.269032), (161.08, 2.622117), (169.1, 0.522123), (171.13, 0.586168), (173.15, 1.395861), (175.13, 1.327707), (183.12, 0.670969), (185.15, 0.817517), (187.14, 1.918891), (189.13, 1.715004), (197.16, 1.791687), (199.18, 1.216684), (201.17, 6.182001), (203.13, 0.895688), (205.1, 1.188107), (209.17, 0.711104), (211.14, 0.719848), (213.18, 1.403122), (215.19, 1.537536), (217.15, 0.571035), (219.12, 1.113609), (221.14, 0.563064), (223.18, 1.100085), (225.19, 3.230966), (226.19, 0.631289), (227.19, 3.25191), (229.21, 0.885247), (231.12, 0.979363), (233.14, 0.532666), (235.16, 0.670228), (237.2, 2.940186), (239.22, 3.327835), (241.19, 1.391725), (243.22, 5.180086), (244.22, 0.704146), (245.2, 0.788445), (247.18, 0.642538), (253.21, 0.972297), (255.2, 5.372593), (257.24, 13.945318), (259.19, 0.801454), (261.18, 0.631369), (263.2, 0.719658), (265.2, 3.118903), (267.23, 1.692211), (269.18, 0.768919), (273.22, 3.385369), (275.19, 7.697758), (277.2, 0.728257), (279.22, 0.5067), (281.19, 1.121104), (283.23, 15.511813), (285.24, 3.259085), (287.18, 1.972217), (289.2, 0.747385), (291.21, 1.748244), (293.22, 2.34912), (295.23, 1.77682), (299.19, 1.571774), (301.23, 23.726584), (303.25, 1.836557), (307.24, 0.718012), (311.23, 1.231962), (313.21, 2.67204), (317.23, 2.43991), (319.23, 38.871394), (321.23, 1.485866), (325.24, 0.601257), (329.22, 0.722275), (331.23, 1.275586), (332.27, 0.906365), (333.25, 1.207012), (335.24, 0.601434), (337.17, 12.226765), (339.22, 1.601125), (343.25, 1.789791), (345.26, 4.796238), (347.25, 0.818957), (349.28, 1.04907), (350.24, 8.444762), (351.28, 5.136036), (353.25, 0.753221), (357.25, 0.537342), (361.27, 13.879086), (363.27, 12.956477), (365.23, 1.140615), (369.27, 0.902751), (371.27, 11.913726), (379.26, 5.556984), (381.29, 4.558901), (383.21, 7.694322), (385.25, 0.627752), (387.23, 0.688393), (389.29, 69.768872), (397.25, 2.686657), (399.25, 1.876477), (401.26, 9.967687), (402.24, 0.594628), (403.25, 0.504102), (405.24, 0.667974), (406.33, 0.553988), (407.26, 62.08125), (415.28, 3.444714), (416.25, 0.75996), (417.23, 3.722887), (419.2, 0.834962), (422.3, 0.619304), (424.33, 0.972764), (425.29, 100.0), (429.26, 1.653539), (430.3, 0.866103), (430.83, 0.631355), (431.24, 1.831862), (433.26, 1.012494), (434.32, 0.706316), (438.3, 0.605219), (438.83, 1.079538), (439.3, 1.457762), (441.19, 0.587782), (442.25, 0.767746), (443.27, 70.165028), (444.25, 0.939929), (445.29, 0.712339), (451.33, 0.674354), (451.83, 3.451165), (452.29, 4.95539), (452.83, 1.677798), (453.25, 0.673392)]"
399,mona_646,241,CC1(C2CC(C3(C(C2(C(CC1O)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C,[M + H]+,Unknown (LCMS),P,35.0,,461.253751,"[(331.3, 3.538472), (387.28, 0.626972), (393.32, 2.955631), (403.28, 0.671405), (409.31, 1.8456), (411.33, 0.674008), (421.31, 18.469432), (437.29, 1.145885), (439.32, 100.0), (447.29, 1.578518), (465.3, 50.346291), (474.29, 1.313155), (474.83, 0.656205)]"
400,mona_646,241,CC1(C2CC(C3(C(C2(C(CC1O)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C,[M + H]+,Unknown (LCMS),P,35.0,,461.253751,"[(185.12, 0.226135), (201.08, 0.267966), (213.19, 0.218126), (237.16, 0.220821), (241.18, 0.283022), (243.17, 0.244843), (255.15, 0.309623), (256.31, 0.746428), (257.22, 0.424966), (261.18, 0.23222), (265.11, 0.258801), (267.16, 0.294987), (269.18, 1.317164), (271.12, 0.237046), (273.2, 0.255788), (275.2, 0.292111), (277.17, 0.227201), (281.14, 0.346049), (283.22, 0.455845), (285.15, 0.37503), (287.23, 0.287743), (289.21, 0.231609), (291.15, 0.260728), (293.08, 0.235937), (295.2, 0.350112), (297.21, 0.268222), (299.16, 0.842404), (301.17, 0.386107), (305.22, 0.294648), (307.17, 3.515383), (309.18, 0.871905), (311.22, 0.415272), (313.28, 0.554658), (315.21, 0.241219), (317.2, 0.313469), (319.18, 0.549248), (321.18, 1.31057), (322.22, 0.210623), (323.19, 0.397105), (325.16, 0.362314), (327.22, 0.516362), (329.14, 0.504823), (331.21, 0.314171), (333.18, 0.56355), (335.22, 0.526201), (337.2, 0.683141), (339.2, 0.653139), (340.25, 0.218994), (341.21, 0.521891), (343.21, 0.420134), (345.25, 0.711325), (347.25, 1.154594), (349.22, 0.635534), (351.25, 0.437064), (353.19, 0.527933), (355.23, 0.452989), (357.22, 0.746825), (358.25, 0.295551), (359.21, 0.544579), (361.22, 0.50685), (363.25, 0.889793), (364.24, 0.21585), (365.21, 1.062929), (367.24, 0.673851), (368.23, 0.252357), (369.23, 0.574084), (370.33, 0.316003), (371.19, 0.608489), (373.24, 0.523048), (375.22, 0.629595), (377.23, 0.517099), (379.22, 1.477015), (381.22, 1.025449), (382.27, 0.257132), (383.17, 2.667577), (385.26, 0.889697), (386.23, 0.2114), (387.24, 0.788861), (389.27, 0.847577), (391.27, 0.882192), (393.24, 1.08499), (394.26, 0.231187), (395.24, 0.569818), (397.22, 0.555119), (399.26, 0.571298), (400.35, 0.261431), (401.25, 2.292225), (402.25, 0.373908), (403.26, 1.943286), (405.23, 5.922354), (406.25, 0.231746), (407.23, 2.753176), (408.28, 0.232695), (409.23, 2.699498), (410.29, 0.220417), (411.25, 1.494061), (412.25, 0.213417), (413.22, 0.468439), (414.3, 0.303315), (415.08, 0.318316), (417.23, 0.714839), (418.21, 0.232148), (419.26, 6.021011), (420.25, 1.588026), (421.27, 3.618998), (422.42, 0.255883), (423.24, 21.070326), (424.27, 0.798419), (425.26, 15.968463), (426.23, 0.31094), (427.24, 1.675835), (429.33, 0.216895), (431.33, 0.232377), (433.26, 0.267321), (435.26, 3.257127), (436.33, 0.379008), (437.26, 32.703617), (438.26, 4.305301), (439.27, 5.917089), (440.33, 0.549016), (441.08, 1.304933), (442.25, 0.720316), (443.11, 1.444962), (445.28, 0.926643), (450.27, 0.245937), (451.23, 0.578032), (452.33, 0.266425), (453.27, 39.548248), (454.33, 1.843074), (455.28, 42.09046), (456.25, 0.412952), (457.29, 0.472251), (458.75, 0.214635), (459.25, 0.213151), (460.42, 0.224438), (461.2, 0.261807), (461.92, 0.288788), (462.32, 0.533048), (463.27, 4.712535), (466.28, 0.580499), (467.29, 1.39529), (467.83, 0.513221), (468.33, 0.793443), (469.26, 3.669027), (469.83, 0.580921), (471.02, 2.704335), (471.83, 0.552372), (472.33, 0.771026), (472.92, 0.512205), (476.36, 1.523997), (476.87, 1.684695), (477.33, 1.000373), (477.83, 0.308459), (479.29, 0.269224), (480.33, 2.554557), (481.25, 41.100298), (482.24, 0.890484), (482.92, 0.263811), (483.33, 0.624261), (484.18, 0.381015), (489.33, 1.631233), (489.83, 2.303503), (490.33, 2.576657), (490.83, 0.98353), (498.42, 0.497869), (498.75, 0.653219), (499.0, 0.790634)]"
401,mona_646,241,CC1(C2CC(C3(C(C2(C(CC1O)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C,[M + H]+,Unknown (LCMS),P,,,461.253751,"[(50.327137, 0.045027), (51.837579, 0.040348), (52.38961, 0.045092), (52.545894, 0.044084), (52.627544, 0.044824), (52.854424, 0.046966), (53.03936, 0.060314), (53.112613, 0.043966), (53.131146, 0.1109), (53.152612, 0.038308), (53.189196, 0.090962), (53.986846, 0.038238), (54.13799, 0.077817), (54.30557, 0.053821), (55.018628, 0.325031), (55.055008, 4.54185), (55.073917, 0.096021), (55.175396, 0.057012), (55.305236, 0.040753), (55.46542, 0.047874), (55.586101, 0.057937), (55.786467, 0.040456), (56.195964, 0.032869), (56.248635, 0.035693), (56.265451, 0.04128), (56.372482, 0.041297), (56.437065, 0.035118), (57.034259, 0.24601), (57.070668, 7.297363), (57.340621, 0.041751), (57.734381, 0.040755), (57.972, 0.067961), (58.065811, 0.19295), (59.049934, 0.145963), (59.061154, 45.119649), (59.927215, 0.038055), (60.064507, 0.570882), (60.081595, 0.084002), (60.43283, 0.03386), (60.708179, 0.100681), (61.011358, 3.118961), (61.055694, 0.041012), (61.35486, 0.035607), (61.728121, 0.06109), (62.019175, 0.47043), (62.098524, 0.039461), (62.291103, 0.038987), (62.56063, 0.048863), (62.660428, 0.070193), (62.854408, 0.070587), (63.345489, 0.035165), (63.564916, 0.045644), (63.580249, 0.066548), (64.453819, 0.046993), (64.743171, 0.108319), (65.039399, 0.167408), (66.633982, 0.03931), (66.743867, 0.041691), (67.054956, 9.945235), (67.172518, 0.037933), (69.03418, 3.065039), (69.04734, 0.035146), (69.070599, 12.274523), (70.073897, 0.147037), (70.092904, 0.047657), (70.213507, 0.038024), (70.741787, 0.036242), (70.823342, 0.07042), (71.049794, 0.438368), (71.086193, 1.734114), (71.198688, 0.094747), (71.472619, 0.058748), (71.782478, 0.028452), (72.431877, 0.031852), (72.701587, 0.034319), (73.015926, 0.122156), (73.029069, 0.057612), (73.047435, 3.093441), (73.196129, 0.032559), (73.279298, 0.105282), (73.471768, 0.030262), (73.523979, 0.037303), (73.661794, 0.07525), (73.967505, 0.031349), (73.975589, 0.080177), (74.209843, 0.047931), (76.23727, 0.110331), (76.392481, 0.028663), (76.652436, 0.083458), (76.845821, 0.028782), (77.162332, 0.03912), (77.359029, 0.043907), (78.166183, 0.082914), (78.898568, 0.037825), (79.021789, 4.279053), (79.054839, 1.780558), (79.51361, 0.030357), (79.559229, 0.042271), (80.657597, 0.071822), (80.702732, 0.067618), (81.018949, 0.029887), (81.034103, 11.06773), (81.070527, 8.317581), (82.037224, 0.035539), (82.073957, 0.057223), (82.17746, 0.034243), (82.398832, 0.035834), (83.049682, 1.108218), (83.086148, 6.48203), (83.088801, 0.089846), (84.851642, 0.096483), (85.029041, 0.050711), (85.040113, 0.754305), (85.065265, 0.203237), (85.101691, 0.471048), (85.142967, 0.043048), (85.863085, 0.029235), (86.71619, 0.070961), (87.044701, 0.177945), (87.367008, 0.105074), (87.470606, 0.051591), (88.192824, 0.039703), (89.053308, 0.040872), (89.060268, 2.581415), (89.934716, 0.098668), (90.091656, 0.078171), (90.227663, 0.030654), (91.054842, 1.595284), (91.057829, 3.537027), (91.773666, 0.046588), (92.017254, 0.10327), (92.869556, 0.042169), (93.070407, 7.377291), (93.823082, 0.064666), (94.02728, 0.035254), (94.174805, 0.035527), (94.411305, 0.039243), (95.013263, 26.076381), (95.016325, 0.133446), (95.049652, 100.0), (95.086042, 13.603996), (95.868133, 0.079584), (95.899028, 0.033367), (96.016616, 0.561409), (96.052929, 6.246736), (96.08935, 0.463822), (97.028784, 0.286671), (97.065221, 3.652937), (97.101627, 5.185173), (97.710303, 0.040774), (97.852495, 0.06243), (98.068949, 0.112111), (98.975791, 0.287614), (99.08088, 2.67875), (99.94947, 0.039832), (100.112742, 0.069057), (100.142762, 0.042216), (100.749368, 0.120077), (100.785995, 0.046632), (100.932043, 0.044745), (101.003511, 1.472124), (101.060177, 0.077352), (101.641946, 0.030131), (103.055079, 0.057363), (103.075757, 0.041045), (104.124881, 0.048782), (104.992642, 1.082185), (105.070278, 5.869511), (106.073585, 0.097566), (107.049488, 2.421424), (107.085933, 11.86228), (108.089293, 0.39735), (109.065115, 5.681259), (109.10157, 23.800151), (110.10486, 1.37297), (110.766133, 0.092966), (110.825185, 0.059757), (111.04429, 0.264802), (111.080809, 1.506066), (111.117138, 0.110827), (113.096503, 0.343087), (113.607332, 0.079705), (115.054573, 0.067152), (116.053006, 0.532316), (116.485301, 0.043504), (116.986104, 0.049459), (117.070142, 1.056204), (119.049487, 0.331489), (119.085819, 16.275238), (120.088975, 0.641307), (120.270914, 0.040056), (121.065114, 13.342407), (121.101485, 15.132788), (122.068503, 0.51124), (122.104695, 0.713347), (123.044303, 1.718187), (123.080608, 2.50097), (123.117094, 8.378202), (124.120472, 0.122022), (125.059985, 0.242035), (125.096231, 1.068998), (125.110894, 0.028887), (126.811812, 0.109663), (129.070141, 0.462898), (131.085641, 6.776848), (132.088926, 0.084357), (133.064934, 7.518891), (133.085927, 0.258348), (133.101293, 45.719477), (134.104588, 4.463361), (134.782389, 0.049292), (134.955855, 0.188437), (135.044007, 0.48655), (135.080524, 5.274349), (135.116871, 7.986317), (135.488358, 0.029404), (136.120152, 0.049618), (137.059807, 1.605291), (137.096195, 12.902033), (137.132473, 0.906377), (138.099658, 0.540254), (138.277554, 0.028328), (138.75273, 0.049934), (139.039599, 0.041017), (139.075317, 0.040712), (139.111775, 2.830585), (141.054902, 0.136732), (141.554281, 0.038728), (143.085523, 4.992708), (143.291213, 0.112764), (143.525059, 0.037672), (144.312393, 0.041192), (144.601368, 0.033661), (145.06484, 4.769496), (145.101292, 19.539752), (145.293241, 0.056055), (145.560363, 0.043992), (146.104485, 1.680421), (147.044038, 0.335484), (147.080425, 5.91868), (147.116811, 8.211163), (148.083874, 0.100552), (148.119856, 0.080847), (148.757948, 0.033892), (148.971754, 0.679285), (149.023266, 0.509689), (149.045178, 0.041597), (149.059809, 2.295723), (149.096176, 3.066158), (149.132595, 1.669221), (149.387187, 0.105765), (149.828119, 0.035731), (150.950873, 0.683335), (151.075489, 0.808239), (151.111789, 1.49067), (153.054536, 0.212844), (153.090772, 0.08821), (153.127387, 0.114115), (153.617987, 0.063474), (154.917253, 0.043345), (155.013528, 0.075511), (155.085572, 1.262845), (157.064668, 0.465623), (157.101241, 11.005946), (157.11258, 0.079277), (158.10442, 0.653953), (159.043815, 0.218699), (159.080522, 5.313028), (159.116895, 22.999007), (159.280075, 0.068206), (160.083325, 0.150461), (160.120207, 2.51462), (160.265499, 0.042616), (161.059767, 24.151571), (161.067015, 0.044613), (161.096067, 3.923918), (161.132539, 8.483605), (162.063174, 2.156933), (162.136057, 0.268069), (163.03809, 0.122092), (163.075307, 4.060241), (163.111652, 2.152767), (163.148213, 1.24632), (164.35111, 0.034772), (165.054698, 0.236923), (165.091056, 0.576968), (165.206655, 0.080254), (167.055401, 1.378211), (167.085369, 0.454321), (167.134784, 0.040084), (167.305769, 0.03086), (168.961481, 0.077722), (169.040858, 0.055521), (169.101212, 6.578297), (170.103527, 0.033144), (170.376739, 0.040869), (171.080404, 6.022245), (171.116892, 13.259937), (171.457836, 0.035993), (172.084037, 0.19985), (172.115194, 0.287031), (172.120195, 0.43304), (173.059819, 2.050385), (173.096055, 4.301705), (173.132609, 16.457294), (174.099609, 0.126555), (174.135979, 1.285637), (175.075414, 11.433685), (175.11187, 4.03392), (175.134524, 0.10962), (175.148257, 8.478516), (175.15554, 0.046063), (176.078584, 0.532337), (176.151256, 0.546544), (176.967061, 0.18041), (177.05463, 0.630249), (177.066321, 0.083944), (177.091031, 1.715973), (177.127468, 0.383402), (177.163481, 0.208208), (179.085229, 0.033593), (179.104534, 0.302117), (180.17391, 0.044697), (180.1866, 0.034027), (181.101199, 3.95164), (182.252454, 0.049544), (182.659866, 0.043535), (183.070579, 0.037011), (183.080593, 1.694924), (183.116939, 8.547833), (183.839932, 0.032795), (184.124072, 0.281405), (184.133387, 0.043885), (185.059968, 0.776884), (185.096221, 7.308408), (185.132597, 12.802229), (185.961348, 0.343352), (186.135881, 1.154731), (186.691094, 0.040487), (186.878642, 0.056557), (186.928438, 0.03785), (187.075474, 5.429001), (187.111768, 3.610753), (187.148317, 11.598352), (188.151885, 0.995474), (189.054535, 4.372623), (189.09109, 5.457943), (189.12745, 2.888412), (189.163863, 8.007293), (190.094519, 0.148733), (190.133565, 0.043754), (190.166989, 0.278376), (190.966512, 0.277005), (191.033966, 4.631015), (191.0703, 0.979196), (191.106616, 0.656915), (191.14301, 0.426715), (192.961766, 9.722069), (193.049659, 1.932246), (193.085674, 0.27345), (193.101326, 0.736002), (193.670997, 0.047299), (193.962483, 0.091588), (194.114938, 0.074345), (194.687257, 0.055216), (194.994268, 0.112298), (195.080396, 0.767697), (195.117052, 7.305355), (196.122845, 0.294313), (197.059824, 0.138495), (197.096134, 4.19472), (197.132665, 14.241875), (198.098367, 0.12114), (198.136059, 1.235178), (199.07545, 1.303034), (199.11188, 6.316992), (199.13859, 0.39143), 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1.559834), (523.600926, 0.462502), (527.93527, 0.060827), (532.630159, 0.020144), (538.14279, 0.031696)]"
409,mona_646,241,CC1(C2CC(C3(C(C2(C(CC1O)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C,[M + H]+,Unknown (LCMS),P,,,461.253751,"[(50.58284, 0.038626), (50.742451, 0.030684), (50.91694, 0.060223), (51.468249, 0.05907), (51.940791, 0.036606), (51.985374, 0.019992), (52.705437, 0.022064), (53.003072, 0.045161), (53.039365, 0.312667), (53.598822, 0.033656), (53.68843, 0.026634), (53.754191, 0.031128), (54.111072, 0.030546), (54.262697, 0.020667), (54.524175, 0.030869), (54.547001, 0.064226), (55.018643, 1.548854), (55.055031, 3.690121), (55.262212, 0.029105), (55.316494, 0.02751), (55.364056, 0.026235), (56.050278, 0.060536), (56.05832, 0.033251), (56.345326, 0.019522), (56.621295, 0.020963), (56.664354, 0.029869), (56.821532, 0.020342), (56.839223, 0.032097), (56.931587, 0.072793), (56.965583, 1.74932), (57.070668, 3.014566), (57.548715, 0.042341), (57.63088, 0.022322), (57.837915, 0.08717), (58.065946, 0.453559), (58.156753, 0.020811), (58.575298, 0.021065), (58.914039, 0.029699), 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3.400838), (108.791579, 0.054191), (109.065184, 0.747624), (109.101552, 2.699847), (110.084219, 0.038765), (110.916969, 0.036398), (111.271369, 0.067265), (112.659365, 0.035548), (114.53215, 0.043704), (115.054581, 0.806692), (115.164601, 0.036785), (115.86111, 0.024192), (116.062342, 0.059738), (116.800559, 0.02097), (116.986259, 1.170806), (117.070147, 2.656183), (118.359574, 0.027295), (118.835264, 0.040124), (119.049504, 0.121319), (119.085815, 6.622785), (120.089209, 0.109433), (120.223404, 0.028274), (121.0287, 0.092917), (121.065048, 0.435589), (121.10154, 1.84507), (121.121699, 0.042664), (123.080454, 0.14567), (124.413879, 0.018821), (126.367001, 0.068964), (126.49891, 0.034021), (126.707739, 0.029537), (128.062137, 1.115881), (128.397153, 0.018322), (128.963972, 0.066474), (129.070109, 1.656303), (129.281435, 0.03428), (130.073199, 0.034523), (130.077935, 0.204423), (131.049136, 0.241454), (131.085642, 4.999341), (132.088562, 0.194015), (132.630714, 0.088488), (133.06491, 1.526622), (133.101315, 6.368527), (133.344082, 0.092818), (134.104426, 0.270103), (134.956338, 0.026367), (134.99666, 0.245031), (135.080366, 0.16111), (135.116994, 0.040693), (136.874906, 0.102298), (137.096283, 0.056098), (137.891611, 0.020744), (140.338025, 0.019861), (140.72621, 0.104022), (141.069976, 0.683564), (142.077835, 1.931296), (142.428469, 0.031166), (142.512884, 0.041053), (142.552762, 0.026427), (143.085659, 3.822474), (144.093528, 0.592474), (145.028399, 0.068214), (145.064836, 1.244384), (145.101319, 5.561306), (145.383943, 0.021218), (146.022761, 0.024568), (146.059721, 0.023523), (146.104396, 0.066705), (146.974486, 0.631399), (147.044089, 0.155571), (147.080369, 0.402951), (147.116811, 0.8855), (149.045083, 0.072364), (150.951197, 0.038891), (151.430518, 0.073185), (152.062523, 0.039395), (153.069932, 0.163637), (153.357421, 0.031183), (153.959341, 0.052637), (154.078001, 0.060583), (154.125511, 0.10461), (155.085552, 2.018946), (155.664491, 0.018909), (155.876703, 0.100912), (156.09352, 1.358259), (157.065311, 0.077416), (157.101319, 4.781681), (158.109218, 0.193065), (158.83724, 0.039544), (159.044517, 0.065946), (159.080324, 0.414753), (159.116916, 4.736163), (160.120455, 0.046873), (161.059791, 1.233362), (161.133229, 0.031523), (162.384787, 0.020785), (164.215486, 0.035841), (165.070082, 0.536589), (165.790802, 0.098813), (165.96975, 0.033141), (166.078058, 0.101517), (167.013468, 0.03172), (167.055487, 0.784519), (167.085696, 0.823411), (167.106519, 0.038232), (167.784401, 0.05766), (168.09349, 0.110469), (168.232236, 0.018893), (169.101339, 2.730032), (170.10924, 0.589884), (170.281234, 0.078227), (171.080705, 0.061085), (171.116928, 2.706353), (172.125095, 0.02055), (173.132692, 1.077283), (173.231844, 0.038931), (174.99042, 0.022224), (175.075385, 0.130339), (175.484798, 0.094957), (176.123129, 0.022369), (179.085659, 0.94405), (180.092992, 0.298274), (180.888238, 0.334931), (181.101296, 2.146377), (182.109232, 0.206634), (182.903861, 0.035434), (183.080671, 0.058275), (183.117073, 1.931054), (183.981403, 0.078424), (184.124873, 0.285601), (185.096432, 0.109535), (185.132454, 0.386815), (187.148185, 0.028146), (189.612358, 0.032812), (190.076495, 0.036654), (192.093548, 0.176497), (193.101278, 1.43654), (194.109066, 0.106344), (194.668112, 0.115027), (194.938366, 0.035011), (195.080528, 0.096337), (195.117013, 2.277952), (195.18144, 0.036108), (196.087501, 0.034417), (196.124393, 0.139057), (197.096048, 0.16734), (197.132546, 1.082842), (199.111378, 0.12923), (199.148309, 0.222863), (199.567479, 0.101525), (200.948993, 0.07184), (202.727864, 0.050666), (202.758327, 0.034073), (202.999894, 0.035633), (203.084932, 0.082441), (203.142853, 0.021647), (204.09265, 0.029034), (204.888947, 0.156385), (205.101623, 0.121567), (206.109326, 0.03839), (206.691523, 0.030021), (206.926055, 0.078117), (207.033054, 0.03348), (207.117007, 1.464051), (207.267565, 0.031502), (208.124017, 0.253682), (209.09586, 0.083746), (209.132332, 0.894978), (209.89054, 0.031331), (211.0758, 0.028959), (211.112632, 0.037759), (211.14844, 0.393781), (214.978819, 0.046076), (216.091462, 0.027683), (217.101872, 0.191744), (218.110034, 0.026538), (218.868689, 0.03394), (219.116846, 0.291655), (219.875702, 0.025045), (220.123845, 0.027532), (220.903769, 0.317086), (220.98308, 0.222889), (220.99218, 0.082484), (221.002426, 0.256216), (221.017332, 0.107051), (221.046895, 0.202981), (221.068003, 0.165014), (221.096787, 0.074016), (221.132678, 0.757072), (221.345264, 0.067917), (221.891968, 0.044165), (222.140011, 0.093844), (222.886758, 0.050963), (222.898791, 5.623944), (222.910575, 0.024862), (223.111453, 0.155959), (223.148406, 0.596525), (223.900432, 0.045038), (224.936971, 0.031093), (225.042832, 3.10024), (226.043037, 0.133454), (227.022208, 0.616705), (227.039803, 0.035724), (227.179342, 0.029977), (227.446161, 0.036288), (229.100499, 0.029117), (229.895467, 0.075071), (231.116901, 0.250028), (232.123751, 0.054026), (232.39349, 0.040531), (232.786274, 0.037636), (232.884845, 0.020526), (233.132086, 0.061409), (233.89147, 0.158647), (234.138263, 0.031031), (234.899127, 0.111758), (235.077889, 0.022729), (235.113099, 0.030205), (235.148577, 0.183123), (237.163572, 0.147925), (237.91105, 0.044432), (238.914044, 0.699054), (239.180684, 0.046548), (239.901697, 0.254197), (240.909177, 9.164491), (241.159746, 0.110097), (241.910302, 0.266178), (243.751528, 0.023473), (245.132746, 0.045008), (246.85061, 0.018866), (247.111997, 0.110613), (247.14874, 0.053812), (248.119288, 0.196761), (248.535643, 0.033767), (248.877307, 0.025553), (248.918164, 0.06564), (249.127857, 0.076543), (249.162602, 0.061939), (250.894146, 0.060358), (256.041273, 0.036734), (257.133115, 0.028943), (258.585093, 0.03341), (258.995902, 0.037137), (261.126974, 0.021189), (262.13127, 0.044308), (262.893996, 0.027414), (263.141575, 0.035883), (263.487829, 0.02852), (263.90186, 0.103826), (264.909238, 0.093125), (265.120848, 0.035894), (265.376408, 0.036773), (266.999127, 0.965148), (268.978372, 0.095773), (269.411423, 0.025972), (271.855076, 0.033535), (277.005429, 0.610656), (279.517499, 0.027391), (279.917274, 0.03108), (281.911823, 0.864768), (282.9186, 0.029762), (283.029872, 0.336327), (283.327104, 0.019704), (287.831604, 0.05941), (288.95057, 0.036256), (298.426259, 0.09657), (299.060546, 0.076464), (300.815668, 0.035187), (310.844215, 0.033256), (311.536968, 0.096656), (311.830913, 0.055846), (312.199657, 0.022139), (312.838643, 0.366685), (316.282237, 0.099351), (317.840837, 0.023651), (319.836226, 0.930063), (324.597775, 0.094062), (326.818796, 0.022255), (327.826, 0.28907), (328.833488, 0.210825), (334.842747, 0.022203), (336.839002, 0.251491), (337.846799, 0.503493), (338.807101, 0.035188), (339.860493, 0.034137), (344.82889, 0.456726), (344.976216, 0.216092), (345.329679, 0.037892), (345.465566, 0.025537), (347.197525, 0.021097), (353.842482, 0.039604), (360.838872, 0.344891), (367.84187, 0.059839), (369.836616, 0.862445), (373.084184, 0.030534), (376.741722, 0.037095), (381.258073, 0.037892), (387.848247, 0.077901), (388.429238, 0.099452), (402.963288, 0.053026), (405.027289, 0.033422), (411.198854, 0.037637), (424.042778, 0.082004), (425.0036, 0.028248), (435.369806, 0.120148), (443.329546, 0.050384), (454.102007, 0.033194), (456.842291, 0.074237), (473.060453, 0.067914), (499.717261, 0.026097), (506.193653, 0.064056), (517.724642, 0.033922), (524.999619, 0.034825), (526.65168, 0.087883), (547.090612, 0.036417)]"
410,mona_646,241,CC1(C2CC(C3(C(C2(C(CC1O)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C,[M + H]+,Unknown (LCMS),P,,,461.253751,"[(409.22, 1.822063), (439.23, 100.0)]"
411,mona_646,241,CC1(C2CC(C3(C(C2(C(CC1O)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)O)C,[M + H]+,Unknown (LCMS),P,,,461.253751,"[(409.22, 1.822063), (421.2, 9.426554), (439.23, 100.0)]"
543,mona_572,273,CC(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)CC(=O)OC)C)C)C5=COC=C5,[M + H]+,Unknown (LCMS),P,35.0,,513.2482945640905,"[(245.0, 0.574433), (265.02, 1.841405), (267.09, 0.801768), (279.14, 0.830342), (283.07, 2.252804), (285.25, 0.614347), (293.16, 0.553384), (297.1, 0.82034), (307.07, 0.631818), (311.16, 0.60678), (317.13, 0.706202), (321.09, 0.8055), (323.08, 0.591591), (325.09, 1.437825), (327.13, 1.041545), (329.12, 1.332395), (333.15, 0.547387), (339.07, 2.819956), (341.03, 1.044162), (343.19, 1.260799), (347.0, 0.529427), (347.25, 0.836251), (349.18, 0.700735), (351.17, 0.600725), (353.1, 0.657386), (357.13, 2.306258), (359.09, 1.416808), (360.12, 2.38159), (361.17, 5.218291), (365.17, 1.280411), (365.16, 1.280411), (367.14, 0.650553), (375.21, 6.107275), (377.09, 1.812525), (379.1, 4.370447), (385.1, 1.814667), (387.14, 1.192134), (391.12, 0.591011), (392.22, 0.6214), (393.18, 7.751289), (394.27, 0.729621), (399.09, 0.578625), (402.25, 0.5668), (403.12, 5.684603), (407.18, 1.121694), (409.13, 0.887578), (416.22, 0.904979), (417.11, 2.928195), (419.17, 0.671262), (420.17, 1.082508), (421.14, 37.962683), (423.17, 0.635285), (425.21, 1.474917), (434.17, 2.126042), (435.14, 12.209858), (437.19, 1.399232), (439.05, 0.79005), (451.25, 0.527977), (452.25, 5.663722), (453.17, 79.495804), (457.16, 0.554782), (463.17, 4.409459), (467.11, 0.996112), (469.15, 1.680313), (471.13, 1.465917), (477.23, 0.600644), (480.17, 0.531964), (481.17, 100.0), (482.23, 0.519204), (485.16, 11.475864), (494.25, 0.684567), (495.15, 5.792035)]"
544,mona_572,273,CC(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)CC(=O)OC)C)C)C5=COC=C5,[M + H]+,Unknown (LCMS),P,35.0,,513.2482945640905,"[(225.05, 0.231109), (236.94, 0.225183), (242.9, 0.196226), (245.0, 0.19111), (246.89, 0.206782), (249.04, 0.191501), (253.04, 0.21409), (261.04, 0.247544), (263.09, 0.192495), (265.01, 0.302769), (267.05, 0.229501), (269.08, 0.202856), (275.03, 0.203762), (277.13, 0.236017), (281.12, 0.260717), (283.25, 0.241074), (287.06, 0.27117), (289.17, 0.192493), (291.25, 0.21404), (295.07, 0.396222), (297.08, 0.185223), (301.05, 0.268319), (303.03, 0.26222), (305.15, 0.286646), (307.05, 0.289164), (309.07, 0.211018), (311.07, 0.311934), (313.09, 0.41983), (315.07, 0.39443), (317.0, 0.258916), (317.25, 0.200884), (319.05, 0.380848), (320.92, 0.244995), (321.04, 0.274266), (322.05, 0.267911), (323.05, 0.510331), (324.92, 0.190891), (326.04, 0.193152), (327.04, 0.349532), (328.17, 0.182534), (329.0, 0.32363), (329.06, 0.32363), (331.13, 0.380458), (333.1, 0.209062), (335.15, 0.321861), (336.13, 0.214307), (337.0, 0.328695), (339.12, 0.334014), (341.08, 0.654368), (342.33, 0.20908), (343.16, 0.3925), (345.12, 0.348624), (347.08, 0.289227), (349.2, 0.271584), (353.16, 0.252186), (354.08, 0.284796), (355.0, 0.489627), (355.25, 0.508093), (355.92, 0.228693), (356.25, 0.259306), (357.17, 0.441872), (357.16, 0.441872), (358.11, 0.393503), (359.13, 1.317192), (360.25, 0.261565), (361.16, 0.484527), (362.04, 0.305155), (363.06, 0.471498), (364.07, 0.211548), (365.08, 0.203174), (365.11, 0.226692), (367.1, 0.282845), (368.06, 0.183614), (369.02, 0.308128), (371.21, 0.74209), (372.1, 0.771784), (373.18, 1.588291), (374.13, 0.383785), (375.1, 0.521673), (376.0, 0.215259), (376.11, 0.239427), (377.15, 1.168113), (378.17, 0.210472), (379.33, 0.241944), (381.07, 0.352437), (382.05, 0.249408), (382.75, 0.322973), (382.92, 0.390293), (383.17, 0.640024), (383.17, 0.640024), (384.33, 0.207784), (385.18, 0.347888), (386.0, 0.204845), (386.25, 0.219408), (387.16, 0.462679), (388.08, 0.214685), (389.15, 0.851936), (389.83, 0.357734), (390.08, 0.523329), (391.16, 1.482561), (392.28, 0.355222), (393.15, 0.72096), (394.12, 0.345275), (395.16, 1.2581), (396.14, 0.356175), (396.83, 0.233442), (397.08, 0.502895), (398.17, 0.228238), (398.92, 0.285208), (399.17, 0.474228), (400.0, 0.430225), (400.25, 0.429776), (401.13, 1.628116), (402.13, 0.505135), (403.08, 0.208318), (403.19, 0.233728), (404.15, 0.233693), (405.15, 1.008443), (405.92, 0.300303), (406.17, 0.250126), (407.17, 1.350428), (408.16, 0.410303), (409.15, 1.272501), (410.19, 0.431291), (411.14, 0.488497), (413.0, 0.370952), (413.25, 0.254059), (415.16, 1.987352), (416.16, 0.436754), (417.19, 0.592845), (418.2, 0.362094), (419.15, 3.443894), (420.17, 0.703447), (421.07, 0.425875), (422.06, 0.266005), (423.16, 1.575892), (424.18, 0.369547), (425.21, 1.406961), (425.83, 0.245032), (426.17, 0.604259), (426.92, 0.191443), (427.25, 0.419718), (429.0, 0.374429), (429.25, 0.309625), (430.15, 0.226013), (431.08, 0.52666), (431.33, 0.484026), (432.08, 0.462045), (432.25, 0.591593), (433.14, 4.834506), (434.09, 1.018505), (435.0, 0.408765), (435.25, 0.307473), (436.25, 0.242518), (436.42, 0.29863), (437.12, 3.221813), (438.13, 0.955825), (439.17, 0.326775), (440.17, 0.271715), (441.16, 1.515425), (442.17, 0.644488), (443.09, 0.284641), (445.0, 0.331483), (447.15, 0.355706), (448.17, 0.243657), (449.0, 0.77379), (449.25, 0.79479), (450.0, 0.590077), (450.25, 0.697285), (451.15, 9.081862), (452.07, 2.345053), (453.14, 0.790375), (454.24, 0.329317), (455.18, 1.442566), (455.83, 0.427162), (456.25, 0.632855), (457.07, 0.692117), (457.83, 0.201912), (458.08, 0.29984), (461.13, 0.23523), (465.13, 0.45336), (466.08, 0.333634), (467.19, 3.452721), (468.1, 3.581797), (469.18, 36.451773), (470.14, 7.224226), (471.08, 0.389822), (473.1, 0.67675), (474.22, 0.378547), (475.17, 0.233087), (477.0, 0.195578), (477.25, 0.211039), (479.1, 1.479496), (480.08, 0.373918), (480.33, 0.344259), (481.18, 0.237796), (482.19, 0.221097), (483.19, 1.691982), (484.16, 0.652195), (485.2, 7.618462), (486.22, 2.744076), (487.14, 0.963887), (488.12, 0.291216), (490.92, 0.205919), (491.25, 0.268844), (492.0, 0.222567), (492.25, 0.232966), (493.16, 1.333737), (494.12, 0.724766), (495.14, 0.235471), (497.13, 8.54711), (498.14, 2.483115), (499.17, 0.841515), (499.58, 0.55188), (500.17, 0.388066), (501.16, 1.483961), (502.15, 0.850572), (507.17, 0.309193), (509.17, 0.259093), (511.16, 12.117489), (512.18, 3.969278), (512.92, 0.401648), (513.17, 0.619478), (514.16, 0.577373), (515.07, 0.59152), (515.5, 0.339857), (520.33, 0.228854), (521.09, 0.186581), (529.17, 0.252962), (529.5, 0.188475)]"
545,mona_572,273,CC(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)CC(=O)OC)C)C)C5=COC=C5,[M + H]+,Unknown (LCMS),P,35.0,,513.2482945640905,"[(375.22, 0.792132), (403.17, 0.71876), (421.2, 0.543177), (431.23, 12.728652), (435.2, 1.212855), (457.23, 0.857166), (475.19, 100.0), (476.19, 0.87093), (491.26, 28.255647)]"
546,mona_572,273,CC(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)CC(=O)OC)C)C)C5=COC=C5,[M + H]+,Unknown (LCMS),P,35.0,,513.2482945640905,"[(233.03, 1.360301), (281.01, 2.417687), (298.36, 0.917232), (403.18, 0.503087), (429.22, 0.820676), (439.15, 0.51106), (447.21, 10.656342), (448.24, 0.642931), (455.22, 1.144028), (463.2, 0.706359), (465.1, 0.551465), (473.21, 1.024881), (476.15, 1.442942), (477.18, 0.80052), (489.18, 0.914263), (490.25, 1.876222), (491.2, 100.0), (492.22, 8.478126), (495.22, 9.542662), (506.25, 1.010133), (507.21, 14.722091), (508.25, 2.550736), (509.17, 2.521405), (519.13, 0.631223), (523.25, 1.332163), (533.16, 1.916618)]"
547,mona_572,273,CC(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)CC(=O)OC)C)C)C5=COC=C5,[M + H]+,Unknown (LCMS),P,,,513.2482945640905,"[(280.91, 100.0), (476.09, 67.621999), (490.15, 82.139934)]"
548,mona_572,273,CC(=O)OC1C2CC3=C4CC(=O)OC(C4(CCC3C(C2=O)(C(C1(C)C)CC(=O)OC)C)C)C5=COC=C5,[M + H]+,Unknown (LCMS),P,,,513.2482945640905,"[(280.94, 2.631235), (373.12, 2.069026), (429.21, 0.80247), (447.08, 18.725246), (489.11, 1.016212), (491.1, 100.0), (506.16, 1.230518), (523.15, 1.346107)]"
621,mona_2514,284,C1CCC2=NN=C(N2CC1)CNC(=O)C3=CC=C(O3)C4=CC=C(C=C4)F,[M + H]+,Orbitrap (LCMS),P,40.0,,355.156219379321,"[(83.9265, 0.07), (96.0558, 0.14), (96.0808, 0.15), (133.0444, 0.75), (138.1024, 1.62), (149.4284, 0.1), (150.1026, 22.73), (168.1128, 0.35), (189.0346, 13.65), (193.1084, 9.5), (312.1512, 0.45), (326.1284, 0.14), (355.1564, 100.0)]"
672,mona_2599,296,C1=CC2=C(C(=C(C=C2I)I)O)N=C1,[M + H]+,Orbitrap (LCMS),P,40.0,,397.853178571284,"[(76.762, 0.2), (86.5626, 0.2), (110.6491, 0.2), (111.3991, 0.19), (120.7684, 0.2), (124.0391, 0.81), (134.0597, 0.21), (137.2076, 0.2), (144.0443, 7.82), (148.0394, 2.54), (174.0185, 1.44), (176.0343, 3.08), (201.1441, 0.23), (202.1613, 0.2), (219.1172, 0.23), (270.9489, 10.25), (271.3074, 0.22), (285.9362, 6.47), (397.8534, 100.0)]"
743,mona_415,316,C(CCN)CC(CC(=O)O)N,[M + H]+,Q-ToF (LCMS),P,,,161.12897,"[(84.0814, 100.0), (144.1032, 37.739328), (161.129, 10.468019)]"
827,mona_2598,335,CC1=CC(=CC=C1)CN2C=CC(=N2)NC(=O)C3=CC4=C(C=C3)OCO4,[M + H]+,Orbitrap (LCMS),P,40.0,,336.134152038243,"[(79.0542, 1.62), (95.0491, 0.3), (103.0541, 0.97), (105.0699, 100.0), (122.3, 0.15), (149.0233, 7.17), (217.4124, 0.33), (224.3201, 0.17), (244.074, 0.23), (261.5263, 0.18), (283.7734, 0.16), (318.1233, 5.45), (336.1341, 38.64)]"
829,mona_132,337,CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OC(C=O)C(CO)NC(=O)C)NC(=O)C)O)O)O,[M + H]+,Unknown (LCMS),P,,,714.2927381160905,"[(203.9, 0.020876252377840278), (221.8, 0.007125578204895225), (310.8, 0.019062013386761452), (349.6, 0.01462025828221984), (405.8, 0.010660213813897423), (406.6, 0.06356090021990334), (407.2, 0.00863327169565645), (456.5, 0.0031680345326595633), (477.4, 0.0050341989074855495), (513.6, 0.014513906718638767), (514.3, 0.0033294400800921624), (551.8, 0.036109596450703475), (552.6, 0.10904197732111388), (553.3, 0.015883967854767103), (554.1, 0.0030648115691828564), (659.3, 0.009402758836562974), (660.0, 0.005186218654605049), (670.4, 0.0027376240811658376), (698.4, 0.007432121100216902), (715.9, 0.05533426838793683), (716.9, 0.05317594851027577), (717.5, 0.004261583166474661), (718.2, 0.002822078049012269), (816.1, 0.0037485917392036465), (844.0, 0.003746713537142657), (844.8, 0.0034126436498952166), (861.1, 0.008358006986390668), (861.7, 0.16797344029516062), (862.6, 0.26049959237023784), (863.2, 0.06806521430155266), (864.1, 0.009158774918349008)]"
830,mona_132,337,CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OC(C=O)C(CO)NC(=O)C)NC(=O)C)O)O)O,[M + H]+,Unknown (LCMS),P,,,714.2927381160905,"[(203.2, 0.005168423139375296), (203.9, 0.1289929411598196), (204.5, 0.01088967422234067), (221.3, 0.006871884552220913), (222.0, 0.024623287374493905), (264.7, 0.007458084293554338), (310.2, 0.006229097167689378), (310.8, 0.0540058187904226), (311.6, 0.0060012910604659185), (314.0, 0.0019225613998239289), (349.0, 0.0061369594146905146), (349.6, 0.040148871548390766), (350.4, 0.006781198056862389), (367.6, 0.005016069599077474), (368.3, 0.0024318573165913776), (387.9, 0.0016120492886669228), (388.7, 0.005687877859625129), (406.1, 0.0600274231810626), (406.8, 0.1425596896208685), (407.8, 0.005253306029769354), (418.4, 0.0017818150694550378), (419.3, 0.002954940180942061), (455.9, 0.0015837540414709726), (456.7, 0.0048891087906949215), (467.1, 0.0015525591301881344), (467.8, 0.005131423197531096), (477.2, 0.003499060578690096), (478.1, 0.002854821936518221), (512.8, 0.0037812774426511514), (513.4, 0.026161335353875527), (514.2, 0.012638116068455463), (551.8, 0.02749624575472569), (552.4, 0.12347918142830672), (553.1, 0.03858180269299302), (553.9, 0.004572067445753279), (613.3, 0.0014306748723529805), (659.1, 0.007799067112770909), (660.1, 0.003293020484877951), (670.0, 0.003066665635294832), (670.9, 0.003676806850903187), (698.2, 0.004203516433757825), (698.9, 0.002048070950566142), (715.8, 0.025689763582175555), (716.7, 0.05255482916229864), (717.3, 0.008981622547726352), (718.2, 0.003922749401840213), (816.1, 0.0023048965082088247), (844.0, 0.002010345379901771), (845.0, 0.0020437186032420166), (861.6, 0.023455240239151177), (862.5, 0.05294659601974886), (863.5, 0.011796542027119692)]"
831,mona_132,337,CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)CO)O)O)NC(=O)C)CO)OC(C=O)C(CO)NC(=O)C)NC(=O)C)O)O)O,[M + H]+,Unknown (LCMS),P,,,714.2927381160905,"[(203.2, 0.01603020383408666), (203.8, 0.28415434816364993), (204.4, 0.022545110028456522), (205.4, 0.00415987189685479), (221.8, 0.05532683782635631), (222.5, 0.0029121416294377585), (264.9, 0.0203504552865885), (310.1, 0.006917774546109319), (310.8, 0.08878384706649309), (311.6, 0.004871218208960708), (313.6, 0.004453005522420411), (349.1, 0.015094020393996257), (349.8, 0.05668507003668722), (367.2, 0.002936695406662579), (388.1, 0.004400056201183597), (388.9, 0.006077510247785036), (405.9, 0.034961038204966974), (406.6, 0.1853947881671105), (407.2, 0.04475258217733803), (418.6, 0.008586786367026816), (467.7, 0.008793974668446858), (477.9, 0.0042442827875202845), (512.9, 0.007235461948899762), (513.8, 0.01867760454042731), (551.7, 0.008302862183885179), (552.4, 0.053784439499893574), (553.2, 0.011126756838957233), (715.7, 0.0053999299968714035), (716.7, 0.009507622630772903), (862.8, 0.003533703692154408)]"
942,mona_284,366,C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O,[M + H]+,Unknown (LCMS),P,,,369.0329723180905,"[(96.6, 0.00725294727406259), (121.9, 0.006346327243091235), (134.8, 0.006346327243091235), (135.3, 0.005439711536689297), (152.4, 0.029011784771680944), (153.1, 0.08703535863961226), (157.0, 0.006346327243091235), (175.4, 0.0036264714747465863), (184.1, 0.024478693265963004), (185.3, 0.017225750316469828), (198.2, 0.0036264714747465863), (218.1, 0.0036264714747465863), (220.9, 0.01178603877978053), (235.2, 0.0036264714747465863), (239.4, 0.432456941754286), (247.1, 0.0036264714747465863), (257.6, 0.009066183011435884), (261.2, 0.004533091505717942), (277.1, 0.0036264714747465863), (283.6, 0.02538531329693436), (287.2, 0.00997280304240724), (299.3, 0.010879418748809176), (305.5, 0.006346327243091235), (309.2, 0.046237535088150775), (333.3, 0.0036264714747465863), (336.5, 0.005439711536689297), (337.4, 0.016319130285498473), (352.4, 0.013599274517153825), (369.5, 0.19310970333306762)]"
943,mona_284,366,C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O,[M + H]+,Unknown (LCMS),P,,,369.0329723180905,"[(97.0, 0.02098950757056252), (104.9, 0.02098950757056252), (129.0, 0.005996999926993044), (135.3, 0.040479761246333346), (136.1, 0.019490253675770824), (153.1, 0.15592203462355786), (157.2, 0.016491756320969924), (171.7, 0.0029985025721921427), (175.3, 0.041979009923733795), (184.1, 0.005996999926993044), (185.1, 0.008995502499185187), (186.2, 0.010494751176585639), (186.5, 0.005996999926993044), (197.9, 0.0029985025721921427), (204.5, 0.0044977512495925935), (213.0, 0.005996999926993044), (217.1, 0.0029985025721921427), (220.1, 0.016491756320969924), (221.3, 0.013493253748777781), (221.5, 0.010494751176585639), (233.5, 0.007496253821784736), (239.3, 0.5217391240831759), (264.9, 0.0029985025721921427), (275.6, 0.010494751176585639), (292.0, 0.0044977512495925935), (309.2, 0.022488756247962968), (352.4, 0.0029985025721921427), (369.2, 0.013493253748777781)]"
944,mona_284,366,C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O,[M + H]+,Unknown (LCMS),P,,,369.0329723180905,"[(74.9, 0.01953125033340454), (96.9, 0.050781251609039305), (105.0, 0.12109374984054568), (136.1, 0.05859375100021363), (139.2, 0.011718750942230223), (152.9, 0.16015625050735477), (163.0, 0.007812499391174318), (175.2, 0.16406249834747316), (220.4, 0.01953125033340454), (229.0, 0.015624998782348637), (239.5, 0.3710937489128113)]"
945,mona_284,366,C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O,[M + H]+,Unknown (LCMS),P,,,369.0329723180905,"[(73.1, 0.06666666714666666), (74.9, 0.079999999136), (105.0, 0.239999999808), (106.4, 0.079999999136), (109.0, 0.040000000768), (130.0, 0.079999999136), (134.9, 0.040000000768), (166.0, 0.079999999136), (167.9, 0.040000000768), (174.9, 0.16000000067200001), (184.6, 0.05333333275733333), (200.9, 0.040000000768)]"
946,mona_284,366,C1=C(N(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O,[M + H]+,Unknown (LCMS),P,,,369.0329723180905,"[(97.0, 0.0006192551694534328), (105.0, 0.0025741233397868577), (107.3, 0.00020066472021129075), (109.3, 0.007724523151448919), (116.1, 0.00041643332247459695), (119.1, 0.0008760211643376949), (121.1, 0.003681016988439874), (123.1, 0.0024576065369058247), (126.0, 0.0017844072195469657), (129.0, 0.0017973539748314359), (131.0, 0.0063543921276090045), (132.0, 0.0017412527001584646), (133.1, 0.0003452281657496102), (135.0, 0.004803014519144906), (137.1, 0.0008760211643376949), (138.2, 0.000502742361251599), (139.1, 0.00041643332247459695), (145.1, 0.0021857366599695475), (147.1, 0.0012665609762433515), (148.1, 0.0006041512874014175), (149.1, 0.004574299161597129), (150.2, 0.0011068936486530166), (151.0, 0.0004444839598110826), (153.1, 0.0006473058067899184), (157.0, 0.003435040622072537), (158.5, 0.00040348656719012667), (159.1, 0.0005178462433036144), (161.2, 0.006988751179114453), (163.1, 0.0012363572068185198), (165.1, 0.0015254840978951587), (166.1, 0.0009493834478302268), (167.1, 0.002632377746548175), (169.1, 0.00043153720452661235), (169.9, 0.0003452281657496102), (173.3, 0.0012492999674237908), (174.0, 0.0005178462433036144), (175.0, 0.0002589231216518072), (176.1, 0.0001877179649268205), (177.1, 0.0010637391292645153), (178.1, 0.00023087248431532157), (179.2, 0.00036033204780162566), (180.1, 0.0004897956059671288), (181.2, 0.00043153720452661235), (182.1, 0.0005458968806401002), (183.1, 0.001711044936054434), (184.1, 0.0023432508554715363), (187.1, 0.004183759349691473), (189.2, 0.0040693996735779855), (191.0, 0.005435216443882809), (192.1, 0.0016398437740086464), (193.1, 0.0033206809459590493), (193.9, 0.00041643332247459695), (195.0, 0.03776817384994075), (199.9, 0.0013226622509163227), (201.2, 0.002373458619575567), (203.1, 0.0045872459168815995), (204.1, 0.00024381923959979182), (205.2, 0.000705564208230435), (206.0, 0.00027402700370382266), (211.2, 0.006199039053553761), (212.3, 0.005579779889421129), (213.0, 0.399467919915774), (214.0, 0.0015384308531796289), (215.2, 0.0008479705270012092), (217.1, 0.00024381923959979182), (219.2, 0.0007767693649554217), (221.0, 0.003221429146576776), (221.9, 0.0001575102008227897), (222.9, 0.0009644873298822422), (225.0, 0.0001575102008227897), (226.0, 0.0003301282783767939), (227.0, 0.00087817829110524), (229.2, 0.0013658167703048238), (231.2, 0.004071556800345531), (233.2, 0.002213787297306033), (235.1, 0.0009644873298822422), (237.1, 0.0007616654829034063), (238.2, 0.000502742361251599), (239.0, 0.0017261488181064494), (241.2, 0.0035796040676108567), (243.2, 0.002215944424073578), (244.2, 0.0016398437740086464), (247.2, 0.0038234233072106483), (248.1, 0.0032516369106808073), (249.1, 0.0017973539748314359), (251.0, 0.0015664814905161145), (253.1, 0.0014089712896933248), (257.2, 0.0030919655884112727), (258.1, 0.00044664108657862774), (259.3, 0.001380920652356839), (261.0, 0.0017973539748314359), (262.6, 0.0017390955733909196), (264.0, 0.004457782358716097), (265.1, 0.004615296554218086), (267.0, 0.0014370219270298105), (269.1, 0.000705564208230435), (271.2, 0.0040693996735779855), (272.0, 0.0003452281657496102), (273.2, 0.0051633465669465315), (276.1, 0.0014521258090818257), (277.3, 0.0023432508554715363), (279.1, 0.0016247398919566308), (280.1, 0.0035537105570419164), (281.2, 0.0020562770964832433), (282.4, 0.0004897956059671288), (283.2, 0.00014456344553831943), (284.1, 0.0006753564441264041), (285.4, 0.0003171815230923237), (287.1, 0.014557921256508127), (288.4, 0.0015384308531796289), (291.3, 0.0019850719397582566), (293.1, 0.002084327733819729), (295.3, 0.0003883826851381113), (295.9, 0.0011932026874300187), (297.1, 0.0007336148455669207), (303.2, 0.002489971427777401), (304.9, 0.0005610007626921155), (306.3, 0.004170812594407003), (307.3, 0.004848326165300953), (308.1, 0.002876196986147967), (309.1, 0.042169858928663075), (310.1, 0.0003171815230923237), (311.2, 0.0009493834478302268), (313.3, 0.0030639189457539865), (315.2, 0.00037327880308609583), (321.4, 0.0006322019247379031), (323.3, 0.002487814301009855), (324.3, 0.020349155494657472), (325.2, 0.003048815063701971), (327.1, 0.04160885816597096), (328.9, 0.0010788430113165307), (330.4, 0.0014391790537973555), (331.1, 0.003264583665965277), (331.9, 0.00087817829110524), (333.2, 0.016495524423342796), (336.3, 0.004673550960979403), (337.2, 0.007752573788785405), (339.3, 0.001380920652356839), (340.4, 0.0017844072195469657), (348.9, 0.0010788430113165307), (350.2, 0.004729652235652374), (351.2, 0.027670192078916266), (352.3, 0.013457502982836947), (353.0, 0.003120016225747759), (355.1, 0.003048815063701971), (363.7, 0.0006904603261784195), (365.8, 0.0009493834478302268), (368.4, 0.021516468666197747), (369.3, 0.05572013833590046), (370.2, 0.003048815063701971), (371.0, 0.0003883826851381113), (373.2, 0.0035537105570419164), (374.4, 0.00041643332247459695), (379.4, 0.0005307929985880847), (381.9, 0.00044664108657862774), (385.7, 0.0007767693649554217), (387.1, 0.00037327880308609583), (390.3, 0.005838703011072936), (391.2, 0.01272604526403757), (392.2, 0.011878074737036361), (393.1, 0.001208306569482034), (404.2, 0.00030207764104030833)]"
1150,mona_489,407,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,[M + H]+,Q-ToF (LCMS),P,10.0,,377.20776,"[(228.1227, 0.01040147972011868), (317.1852, 0.028466013552861737), (345.1808, 0.06437591390706265), (377.2056, 0.896756592819957)]"
1151,mona_489,407,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,[M + H]+,Q-ToF (LCMS),P,20.0,,377.20776,"[(113.0599, 0.05012784301498154), (116.0703, 0.044721079400880354), (136.076, 0.00602489150209032), (146.0967, 0.021594034899227687), (158.0966, 0.035044971481412876), (158.9639, 0.005164427617753163), (196.0974, 0.005528731547711527), (202.1226, 0.04007258791912617), (228.1223, 0.20506093819272186), (261.1585, 0.095228047371821), (274.1422, 0.0022978589816928553), (285.1585, 0.1191792920180309), (303.1697, 0.010853057371013965), (317.185, 0.2222042878672548), (321.1813, 0.012658067242217248), (345.1801, 0.053309252906520964), (377.2064, 0.07093063066554273)]"
1152,mona_489,407,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,[M + H]+,Q-ToF (LCMS),P,30.0,,377.20776,"[(81.0343, 0.03292566561758973), (84.0457, 0.02092574909669789), (113.0609, 0.3421274924415484), (116.0718, 0.1379584978824019), (132.0817, 0.005175328365414058), (136.077, 0.03065079149484739), (142.0868, 0.006025378333134329), (146.0981, 0.1173949249492026), (154.0873, 0.008006912343857288), (158.0985, 0.020530626055677143), (168.1034, 0.008378086460407124), (187.1263, 0.0061690718799597795), (196.0975, 0.011200706698548387), (198.115, 0.003600857645198052), (202.1244, 0.026460242903677083), (228.1248, 0.09300000307914742), (243.1518, 0.005004709384933458), (247.1456, 0.004612597065846199), (261.1617, 0.08222435557720842), (285.162, 0.028938648671672902), (303.1724, 0.004169576175883638), (317.1904, 0.0045197778771468074)]"
1153,mona_489,407,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,[M + H]+,Q-ToF (LCMS),P,40.0,,377.20776,"[(53.0398, 0.013894125890322266), (57.0338, 0.00509339793776332), (59.0493, 0.013190575560989702), (71.0502, 0.0036319242878264262), (81.0342, 0.15958444563578716), (83.0505, 0.005695827981306048), (84.0451, 0.08392086371124217), (85.0655, 0.009875029017549566), (94.0669, 0.00838365554266675), (113.0603, 0.35468356993978717), (116.0713, 0.12280585206609387), (118.0668, 0.006858587128639653), (130.0679, 0.0038897792431726516), (131.0744, 0.00459205271165343), (132.0812, 0.011459081309257648), (136.076, 0.017024314800111868), (142.0874, 0.006685856230078975), (146.0972, 0.09163044312923836), (154.087, 0.010161506936989933), (158.0978, 0.016944262718376457), (168.1018, 0.011387470696486806), (187.1238, 0.009563262159572492), (196.0966, 0.004201510632792731), (202.1233, 0.016522969574001976), (228.1209, 0.004764783610214107), (261.1622, 0.0035548515480785105)]"
1154,mona_489,407,CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,[M + H]+,Q-ToF (LCMS),P,50.0,,377.20776,"[(53.0397, 0.047522947804989744), (55.0544, 0.006880438747348367), (57.034, 0.008904479588039775), (59.0494, 0.048040261489537675), (67.0531, 0.002687508267666854), (71.0495, 0.01051465981484003), (77.0394, 0.004395341813440259), (81.0342, 0.24165632015131946), (82.0287, 0.0029229056891262543), (83.0498, 0.009415341048839664), (84.045, 0.11555790155511163), (85.0659, 0.021954065870003116), (87.0445, 0.0068481051317121205), (94.0658, 0.017970651419892795), (96.0817, 0.006261605242704869), (100.0759, 0.0024437253718982027), (104.0509, 0.0025678883891919507), (106.0656, 0.005026475624779461), (110.0603, 0.002995958394707998), (113.06, 0.20149881532822178), (114.0563, 0.002425625313518869), (116.0714, 0.04488456826720966), (117.0584, 0.0066282462116384515), (118.066, 0.022012256711895554), (122.0595, 0.00264096526040571), (126.0909, 0.0029287054408098858), (130.0658, 0.010980259046875579), (131.074, 0.02012402672312919), (132.0814, 0.013301778817673257), (136.076, 0.007876304442691955), (142.0852, 0.0029060864092437222), (143.0751, 0.004675977298031987), (144.0812, 0.002605393450079436), (146.097, 0.052592752407972336), (154.087, 0.007067988217417807), (156.0974, 0.002784509114575594), (158.097, 0.01427176312112864), (168.1019, 0.0036626640163734733), (187.1218, 0.0032850276848730067), (202.1242, 0.006279705301084203)]"
1268,mona_581,427,CC1(C(C2(C3CCC4(C(OC(=O)C=C4C35CC(C2=O)C1(O5)O)C6=COC=C6)C)C)CC(=O)OC)C,[M + H]+,Unknown (LCMS),P,35.0,,485.21699443609054,"[(173.0, 0.603901), (200.98, 1.035917), (241.09, 0.511832), (293.07, 0.626733), (295.09, 1.278497), (327.16, 0.69047), (371.1, 0.745191), (373.14, 1.018762), (389.17, 6.80045), (391.17, 1.764137), (399.13, 1.14714), (403.16, 2.578671), (405.16, 1.337512), (407.13, 1.903585), (413.14, 0.514416), (417.1, 7.855752), (421.13, 2.007198), (423.21, 3.393085), (431.12, 6.535039), (435.12, 17.070753), (439.15, 1.281916), (449.11, 62.19375), (453.15, 21.102417), (467.11, 100.0)]"
1269,mona_581,427,CC1(C(C2(C3CCC4(C(OC(=O)C=C4C35CC(C2=O)C1(O5)O)C6=COC=C6)C)C)CC(=O)OC)C,[M + H]+,Unknown (LCMS),P,35.0,,485.21699443609054,"[(174.96, 2.720559), (238.02, 0.663838), (247.97, 2.610364), (249.06, 2.01093), (281.04, 1.949017), (282.08, 0.764384), (347.18, 0.552792), (350.05, 0.551865), (351.08, 0.640246), (357.13, 4.381754), (375.16, 3.261114), (387.13, 2.096001), (389.21, 1.605108), (393.25, 0.810331), (395.17, 0.629736), (403.15, 0.625051), (410.25, 0.778768), (411.16, 7.491252), (412.11, 0.618254), (413.11, 0.898956), (416.92, 0.608485), (417.11, 0.707617), (419.2, 0.899649), (421.14, 0.591625), (427.25, 0.504857), (429.15, 2.245795), (430.14, 0.993893), (431.16, 4.98348), (432.1, 0.835723), (433.12, 1.218997), (435.0, 1.009634), (435.25, 0.851904), (439.14, 22.113931), (440.17, 1.090514), (445.18, 18.072544), (446.29, 1.578962), (447.17, 1.813292), (447.19, 2.064342), (449.0, 0.809651), (456.99, 0.56051), (461.08, 1.827158), (461.33, 1.812842), (462.17, 3.651295), (463.2, 100.0), (464.08, 2.502161), (464.33, 2.290436), (474.15, 1.263933), (475.11, 4.12603), (478.21, 0.61715), (479.16, 3.172371), (480.0, 0.956678), (480.75, 2.325668), (488.13, 2.357913), (489.15, 28.435805), (490.08, 0.639503), (490.33, 0.56525), (492.25, 0.628759), (492.92, 0.616088), (507.08, 0.657091)]"
1270,mona_581,427,CC1(C(C2(C3CCC4(C(OC(=O)C=C4C35CC(C2=O)C1(O5)O)C6=COC=C6)C)C)CC(=O)OC)C,[M + H]+,Unknown (LCMS),P,35.0,,485.21699443609054,"[(251.08, 0.288532), (252.92, 0.425783), (265.07, 0.34511), (266.09, 0.446148), (270.26, 0.720607), (275.02, 0.319895), (280.99, 0.422866), (284.92, 0.330659), (285.17, 0.524015), (297.08, 0.376128), (298.42, 0.767532), (305.03, 0.484552), (307.04, 0.331865), (323.08, 0.260555), (331.18, 0.297196), (335.17, 0.261229), (351.06, 0.761331), (353.17, 15.394097), (354.16, 0.981458), (355.25, 0.327607), (357.14, 0.518715), (359.09, 0.329885), (361.0, 0.264422), (361.25, 0.296761), (364.92, 0.331465), (365.25, 0.273574), (366.08, 0.376697), (367.05, 0.703326), (369.08, 0.288157), (371.05, 0.633183), (376.92, 0.325327), (377.25, 0.435097), (381.12, 0.292242), (383.14, 0.632443), (384.1, 0.294681), (384.67, 0.313897), (385.11, 1.302406), (387.11, 0.691638), (389.17, 0.271901), (391.08, 0.553808), (391.42, 0.356455), (393.11, 0.379228), (395.08, 0.820268), (397.17, 0.284367), (399.09, 2.751516), (401.08, 0.405804), (401.33, 0.259948), (403.08, 0.726826), (405.12, 2.026891), (407.04, 0.286764), (408.75, 0.259416), (409.2, 1.075266), (411.18, 1.312829), (412.17, 0.282909), (416.75, 0.270866), (417.17, 0.343034), (419.08, 0.612109), (420.92, 0.332633), (421.04, 0.384579), (423.0, 0.499517), (423.03, 0.499517), (425.17, 0.630566), (425.5, 0.36981), (426.13, 2.152323), (427.19, 23.771682), (428.24, 2.015793), (429.12, 1.665642), (431.08, 0.552029), (431.08, 0.552029), (433.11, 0.705961), (435.12, 2.02007), (436.08, 0.306595), (437.06, 0.675975), (443.19, 0.516876), (445.13, 2.052431), (447.12, 3.830119), (449.13, 1.454654), (451.14, 1.188361), (452.83, 0.362359), (453.08, 0.44448), (455.07, 0.726077), (455.33, 0.330857), (459.08, 0.334861), (461.19, 7.477061), (462.33, 0.690157), (463.19, 2.371746), (464.08, 0.423721), (464.5, 0.266612), (465.0, 0.332357), (467.14, 0.69504), (473.13, 2.862412), (477.15, 2.683025), (478.17, 1.065647), (479.17, 20.717052), (480.15, 1.095392), (481.0, 0.546905), (481.05, 0.546905), (487.2, 0.767344), (490.17, 0.490937), (490.33, 0.459257), (491.13, 9.526477), (491.92, 0.26328), (492.25, 0.379047), (493.08, 0.546291), (494.42, 0.315951), (495.13, 4.06425), (496.22, 0.846104), (496.83, 0.275389), (503.0, 0.5335), (503.06, 0.5335), (504.25, 0.643533), (505.17, 51.665399), (506.17, 1.118168), (507.03, 0.431133), (508.33, 1.372628), (508.67, 0.735403), (509.0, 1.21348), (521.83, 0.326579), (522.25, 0.533878), (522.58, 0.807332), (522.58, 0.807332), (523.0, 1.010636)]"
1271,mona_581,427,CC1(C(C2(C3CCC4(C(OC(=O)C=C4C35CC(C2=O)C1(O5)O)C6=COC=C6)C)C)CC(=O)OC)C,[M + H]+,Unknown (LCMS),P,,,485.21699443609054,"[(405.12, 7.657787), (445.13, 7.748993), (449.13, 5.670499), (473.13, 11.64546), (479.06, 100.0)]"
1272,mona_581,427,CC1(C(C2(C3CCC4(C(OC(=O)C=C4C35CC(C2=O)C1(O5)O)C6=COC=C6)C)C)CC(=O)OC)C,[M + H]+,Unknown (LCMS),P,,,485.21699443609054,"[(405.12, 7.657787), (429.13, 6.898548), (449.13, 5.670499), (473.13, 11.64546), (479.06, 100.0), (491.11, 43.597774)]"
1290,mona_2877,433,CC(=O)OCN1C2=CC=CC=C2C3=C(C1=O)C4C(CCC(C4O)(C)O)C(O3)(C)C,[M + H]+,Q-ToF (LCMS),P,,,402.189,"[(55.017689, 2.815141), (55.053944, 1.553251), (67.053932, 2.435818), (69.033028, 1.429012), (69.06958, 7.035697), (71.048912, 2.15662), (77.038177, 1.693303), (79.053802, 1.46866), (81.069527, 7.658233), (83.048599, 1.649093), (91.053551, 1.395357), (93.069145, 5.844966), (95.085037, 3.459305), (105.069099, 6.367998), (106.064606, 24.587925), (107.084793, 5.221844), (109.064316, 7.610467), (109.100624, 15.724822), (118.064171, 3.05165), (119.084366, 1.749495), (120.043495, 23.272667), (121.063469, 1.48413), (121.100449, 10.98926), (123.079605, 2.181677), (123.115807, 6.590902), (130.064606, 3.111859), (132.043488, 46.837048), (132.078094, 6.240761), (133.100067, 13.135612), (134.05928, 2.342414), (135.078812, 1.330038), (135.115936, 1.789727), (139.110901, 2.150139), (144.080078, 3.468662), (145.099655, 2.346246), (146.022385, 1.742743), (146.059113, 10.53431), (149.095047, 1.280117), (151.110809, 8.133611), (154.063858, 2.35496), (158.059052, 18.984027), (159.067474, 5.003096), (159.115295, 1.731403), (160.074814, 16.071885), (162.053879, 11.759541), (170.058701, 2.994768), (172.038055, 6.056784), (172.074524, 37.142385), (174.053665, 30.889899), (175.110428, 3.450606), (176.069321, 2.064503), (186.053726, 6.372372), (186.088913, 2.1198), (187.110657, 2.187588), (188.069824, 100.0), (198.053818, 3.446792), (198.088242, 1.860871), (200.069214, 1.892809), (200.105743, 2.261012), (202.04834, 1.626975), (202.085037, 3.390943), (204.064392, 8.617317), (208.110901, 1.940262), (212.069534, 3.056298), (212.105576, 4.338593), (214.084442, 1.684863), (216.064377, 39.947369), (219.100677, 2.050164), (220.11026, 1.715249), (222.126129, 1.777121), (224.105606, 2.23588), (226.085144, 1.720796), (226.120193, 1.349013), (228.100616, 2.288341), (232.104813, 1.756514), (236.10582, 6.501509), (238.084641, 1.755139), (238.121078, 4.04878), (240.100479, 2.003595), (242.115692, 1.536898), (247.133804, 1.981148), (252.100571, 6.601374), (252.134247, 1.48616), (254.116043, 5.524795), (256.095642, 2.730633), (260.141815, 1.905587), (262.157654, 3.653184), (264.136475, 3.016351), (266.116241, 3.578872), (270.147186, 2.226936), (278.152435, 4.875288), (280.168091, 6.924885), (282.147614, 10.100499), (288.136749, 2.499074), (294.147278, 9.974455), (296.163239, 3.969723), (306.147217, 8.09832), (312.158142, 4.40946), (324.15802, 12.358495), (342.168762, 47.783284)]"
1305,mona_1704,440,CC1CCC2C1C3C2(CCC3C(=C)C)C,[M + H]+,Orbitrap (LCMS),P,,,205.195,"[(49.502342, 0.0), (49.50267, 0.0), (49.503002, 0.0), (49.50333, 0.0), (55.051952, 0.0), (55.052341, 0.0), (55.052727, 0.0), (55.053116, 0.0), (55.053501, 0.006412), (55.05389, 0.225201), (55.054276, 0.616148), (55.054665, 1.047938), (55.05505, 1.163606), (55.055439, 0.810116), (55.055824, 0.424726), (55.056213, 0.145628), (55.056602, 0.069686), (55.056988, 0.009575), (55.057377, 0.0), (55.057762, 0.0), (55.058151, 0.0), (55.058537, 0.0), (57.06707, 0.0), (57.067482, 0.0), (57.06789, 0.0), (57.068298, 0.0), (57.068707, 0.078218), (57.069115, 0.319201), (57.069523, 1.154609), (57.069935, 2.507504), (57.070343, 3.969647), (57.070751, 4.242622), (57.071159, 3.063773), (57.071568, 1.581701), (57.071976, 0.536731), (57.072388, 0.097985), (57.072796, 0.011209), (57.073204, 0.0), (57.073612, 0.0), (57.07402, 0.0), (57.074432, 0.0), (61.398788, 0.0), (61.399246, 0.0), (61.3997, 0.0), (61.400158, 0.0), (61.400616, 0.056683), (61.40107, 0.115978), (61.401527, 0.147564), (61.401981, 0.134422), (61.402439, 0.084297), (61.402897, 0.016107), (61.403351, 0.0), (61.403809, 0.0), (61.404263, 0.0), (61.40472, 0.0), (61.80315, 0.0), (61.803608, 0.0), (61.80407, 0.0), (61.804531, 0.0), (61.804993, 0.051435), (61.805454, 0.114857), (61.805912, 0.153698), (61.806374, 0.142012), (61.806835, 0.087551), (61.807297, 0.00762), (61.807755, 0.0), (61.808216, 0.0), (61.808678, 0.0), (61.809139, 0.0), (67.050507, 0.0), (67.051033, 0.0), (67.051552, 0.0), (67.052071, 0.0), (67.052589, 0.000856), (67.053116, 0.12955), (67.053635, 0.593534), (67.054153, 1.293723), (67.054672, 1.993621), (67.055199, 1.933695), (67.055717, 1.300944), (67.056236, 0.628545), (67.056755, 0.186703), (67.057281, 0.07952), (67.0578, 0.005316), (67.058319, 0.0), (67.058838, 0.0), (67.059364, 0.0), (67.059883, 0.0), (69.065918, 0.0), (69.06646, 0.0), (69.067009, 0.0), (69.067551, 0.0), (69.068092, 0.043074), (69.068642, 0.386679), (69.069183, 1.65684), (69.069725, 3.458081), (69.070274, 5.338413), (69.070816, 5.30252), (69.071358, 3.52076), (69.071907, 1.706613), (69.072449, 0.517729), (69.07299, 0.152736), (69.07354, 0.077817), (69.074081, 0.008692), (69.074623, 0.0), (69.075172, 0.0), (69.075714, 0.0), (69.076256, 0.0), (69.300003, 0.0), (69.300552, 0.0), (69.301094, 0.0), (69.301643, 0.0), (69.302193, 0.05825), (69.302742, 0.109065), (69.303284, 0.134988), (69.303833, 0.124911), (69.304382, 0.084444), (69.304924, 0.012505), (69.305473, 0.0), (69.306023, 0.0), (69.306572, 0.0), (69.307114, 0.0), (71.081993, 0.0), (71.082565, 0.0), (71.08313, 0.0), (71.083702, 0.0), (71.084267, 0.072969), (71.084839, 0.229128), (71.085403, 0.532699), (71.085976, 0.820575), (71.08654, 0.813189), (71.087112, 0.463243), (71.087677, 0.220924), (71.088249, 0.048973), (71.088814, 0.001391), (71.089386, 0.0), (71.089951, 0.0), (71.090523, 0.0), (71.091087, 0.0), (76.285042, 0.0), (76.285675, 0.0), (76.286308, 0.0), (76.286934, 0.0), (76.287567, 0.06125), (76.2882, 0.111496), (76.288834, 0.135529), (76.289467, 0.122566), (76.290092, 0.082296), (76.290726, 0.006891), (76.291359, 0.0), (76.291992, 0.0), (76.292625, 0.0), (76.293259, 0.0), (79.05011, 0.0), (79.050774, 0.0), (79.051445, 0.0), (79.052109, 0.0), (79.052773, 0.110013), (79.053444, 0.468991), (79.054108, 0.892923), (79.054771, 1.206081), (79.055443, 0.998573), (79.056107, 0.601337), (79.056778, 0.206746), (79.057442, 0.011393), (79.058105, 0.0), (79.058777, 0.0), (79.059441, 0.0), (79.060104, 0.0), (81.061073, 0.0), (81.061768, 0.0), (81.062454, 0.0), (81.063148, 0.0), (81.063843, 0.000491), (81.064529, 0.063587), (81.065224, 0.411734), (81.065918, 0.489508), (81.066612, 0.71282), (81.067299, 0.826602), (81.067993, 2.513566), (81.068687, 9.022858), (81.069374, 19.199566), (81.070068, 30.118196), (81.070763, 30.967032), (81.071457, 20.473786), (81.072144, 10.183335), (81.072838, 2.999313), (81.073532, 0.927228), (81.074219, 0.573467), (81.074913, 0.369191), (81.075607, 0.192308), (81.076302, 0.046901), (81.076988, 0.000968), (81.077682, 0.0), (81.078377, 0.0), (81.079071, 0.0), (81.079758, 0.0), (82.979622, 0.0), (82.980339, 0.0), (82.981056, 0.0), (82.981773, 0.0), (82.982491, 0.075477), (82.983208, 0.130616), (82.983925, 0.155014), (82.984642, 0.129786), (82.985359, 0.070703), (82.986076, 0.003015), (82.986794, 0.0), (82.987511, 0.0), (82.988228, 0.0), (82.988937, 0.0), (83.079346, 0.0), (83.080063, 0.0), (83.08078, 0.0), (83.081497, 0.0), (83.082214, 0.062364), (83.082932, 0.134136), (83.083649, 0.511805), (83.084366, 1.857746), (83.085091, 3.76171), (83.085808, 5.70958), (83.086525, 5.509296), (83.087242, 3.57583), (83.087959, 1.661696), (83.088676, 0.452483), (83.089394, 0.150578), (83.090111, 0.10941), (83.090836, 0.0), (83.091553, 0.0), (83.09227, 0.0), (83.092987, 0.0), (91.047958, 0.0), (91.048782, 0.0), (91.049606, 0.0), (91.05043, 0.0), (91.051254, 0.003761), (91.052078, 0.109555), (91.052902, 0.258194), (91.053726, 0.502468), (91.05455, 0.70941), (91.055374, 0.600506), (91.056198, 0.2749), (91.057022, 0.114756), (91.057846, 0.0), (91.05867, 0.0), (91.059494, 0.0), (91.060318, 0.0), (93.062027, 0.0), (93.062881, 0.0), (93.063736, 0.0), (93.064583, 0.0), (93.065437, 0.009886), (93.066284, 0.152261), (93.067139, 0.678021), (93.067993, 2.449804), (93.06884, 6.102479), (93.069695, 9.889807), (93.070541, 11.43408), (93.071396, 8.170334), (93.07225, 4.442224), (93.073097, 1.349073), (93.073952, 0.338603), (93.074799, 0.113389), (93.075653, 0.0), (93.076508, 0.0), (93.077354, 0.0), (93.078209, 0.0), (95.076828, 0.0), (95.077713, 0.0), (95.07859, 0.0), (95.079468, 0.0), (95.080345, 0.032591), (95.081223, 0.51879), (95.082108, 0.715303), (95.082985, 2.455421), (95.083862, 8.008149), (95.08474, 15.913147), (95.085625, 23.510175), (95.086502, 22.673049), (95.087379, 14.362074), (95.088257, 6.776791), (95.089142, 1.931537), (95.090019, 0.642809), (95.090897, 0.394196), (95.091774, 0.206576), (95.092659, 0.289894), (95.093536, 0.072257), (95.094414, 0.0), (95.095291, 0.0), (95.096176, 0.0), (95.097054, 0.0), (97.09333, 0.0), (97.094238, 0.0), (97.095146, 0.0), (97.096054, 0.0), (97.096962, 0.015389), (97.09787, 0.163578), (97.098778, 0.583849), (97.099686, 1.699381), (97.100594, 3.032794), (97.101501, 4.033075), (97.102409, 3.4247), (97.10331, 2.02554), (97.104218, 0.800718), (97.105125, 0.202861), (97.106033, 0.063667), (97.106941, 0.0), (97.107849, 0.0), (97.108757, 0.0), (97.109665, 0.0), (105.062416, 0.0), (105.063438, 0.0), (105.064461, 0.0), (105.065475, 0.0), (105.066498, 0.012283), (105.06752, 0.116016), (105.068542, 0.232264), (105.069565, 0.320245), (105.070587, 0.31738), (105.071609, 0.22582), (105.072624, 0.103925), (105.073647, 0.0), (105.074669, 0.0), (105.075691, 0.0), (105.076714, 0.0), (107.072876, 0.0), (107.073929, 0.0), (107.074982, 0.0), (107.076035, 0.0), (107.07708, 0.042604), (107.078133, 0.277687), (107.079185, 0.306696), (107.080231, 0.375935), (107.081284, 0.548908), (107.082336, 1.808426), (107.083389, 5.52254), (107.084435, 10.76789), (107.085487, 15.52377), (107.08654, 14.711501), (107.087593, 9.221592), (107.088638, 4.279496), (107.089691, 1.195966), (107.090744, 0.396453), (107.091789, 0.272716), (107.092842, 0.195668), (107.093895, 0.218386), (107.094948, 0.009555), (107.095993, 0.0), (107.097046, 0.0), (107.098099, 0.0), (107.099152, 0.0), (109.088646, 0.0), (109.089729, 0.0), (109.090813, 0.0), (109.091888, 0.0), (109.092972, 0.00132), (109.094055, 0.042799), (109.095131, 0.243545), (109.096214, 0.407362), (109.09729, 1.328964), (109.098373, 4.615647), (109.099457, 12.140236), (109.100533, 19.919132), (109.101616, 24.295548), (109.102699, 18.513266), (109.103775, 10.454584), (109.104858, 3.483796), (109.105942, 0.885628), (109.107018, 0.299522), (109.108101, 0.227937), (109.109177, 0.061913), (109.11026, 0.0), (109.111343, 0.0), (109.112419, 0.0), (109.113503, 0.0), (111.107445, 0.0), (111.108559, 0.0), (111.109665, 0.0), (111.110779, 0.0), (111.111893, 0.0075), (111.112999, 0.106772), (111.114113, 0.510803), (111.115219, 1.277021), (111.116333, 1.978891), (111.117439, 2.145975), (111.118553, 1.510034), (111.119667, 0.771554), (111.120773, 0.223881), (111.121887, 0.053143), (111.122993, 0.0), (111.124107, 0.0), (111.125221, 0.0), (111.126328, 0.0), (111.381149, 0.0), (111.382263, 0.0), (111.383377, 0.0), (111.384491, 0.0), (111.385605, 0.007703), (111.386719, 0.068884), (111.387833, 0.122525), (111.388947, 0.145624), (111.39006, 0.119465), (111.391174, 0.060513), (111.392296, 0.0), (111.39341, 0.0), (111.394524, 0.0), (111.395638, 0.0), (113.956329, 0.0), (113.957481, 0.0), (113.958633, 0.0), (113.959785, 0.0), (113.960938, 0.012175), (113.962097, 0.098982), (113.963249, 0.169345), (113.964401, 0.191535), (113.965553, 0.148574), (113.966705, 0.070435), (113.967865, 0.0), (113.969017, 0.0), (113.970169, 0.0), (113.971321, 0.0), (121.084656, 0.0), (121.085922, 0.0), (121.087181, 0.0), (121.088448, 0.0), (121.089714, 0.027358), (121.090973, 0.237871), (121.092239, 0.887458), (121.093498, 1.899942), (121.094765, 2.628153), (121.096031, 4.348206), (121.09729, 13.792345), (121.098557, 38.999005), (121.099815, 72.370605), (121.101082, 100.0), (121.102348, 90.725922), (121.103607, 55.721471), (121.104874, 24.96636), (121.10614, 7.04832), (121.107399, 2.601745), (121.108665, 2.104234), (121.109932, 1.327439), (121.111191, 0.767366), (121.112457, 0.201565), (121.113724, 0.001402), (121.114983, 0.0), (121.116249, 0.0), (121.117516, 0.0), (121.118774, 0.0), (123.101959, 0.0), (123.103256, 0.0), (123.104553, 0.0), (123.10585, 0.0), (123.107147, 0.010178), (123.108437, 0.073411), (123.109734, 0.171787), (123.111031, 0.262549), (123.112328, 0.902112), (123.113617, 2.844903), (123.114914, 6.376628), (123.116211, 9.786649), (123.117508, 10.681407), (123.118805, 7.460468), (123.120094, 3.900833), (123.121391, 1.148402), (123.122688, 0.257765), (123.123985, 0.076578), (123.125282, 0.0), (123.126572, 0.0), (123.127869, 0.0), (123.129166, 0.0), (125.123642, 0.0), (125.124969, 0.0), (125.126297, 0.0), (125.127625, 0.0), (125.128952, 0.027835), (125.13028, 0.152887), (125.131607, 0.253434), (125.132935, 0.291442), (125.134262, 0.238256), (125.13559, 0.134034), (125.136917, 0.043194), (125.138245, 0.0), (125.139572, 0.0), (125.1409, 0.0), (125.142227, 0.0), (135.099442, 0.0), (135.100937, 0.0), (135.102417, 0.0), (135.103912, 0.0), (135.105392, 0.001984), (135.106888, 0.052614), (135.108383, 0.191242), (135.109863, 0.392636), (135.111359, 1.494002), (135.112839, 4.955884), (135.114334, 11.530406), (135.115829, 17.840347), (135.11731, 20.001757), (135.118805, 14.517277), (135.120285, 7.79965), (135.12178, 2.482512), (135.123276, 0.641482), (135.124756, 0.169616), (135.126251, 0.060479), (135.127747, 0.0), (135.129227, 0.0), (135.130722, 0.0), (135.132202, 0.0), (137.120102, 0.0), (137.121628, 0.0), (137.123138, 0.0), (137.124664, 0.0), (137.12619, 0.021123), (137.127716, 0.144157), (137.129242, 0.40043), (137.130753, 0.693056), (137.132278, 0.889616), (137.133804, 0.755964), (137.13533, 0.424912), (137.136856, 0.1673), (137.138367, 0.074258), (137.139893, 0.0), (137.141418, 0.0), (137.142944, 0.0), (137.14447, 0.0), (147.104538, 0.0), (147.106232, 0.0), (147.107925, 0.0), (147.109619, 0.0), (147.111313, 0.014718), (147.112991, 0.095174), (147.114685, 0.221722), (147.116379, 0.309118), (147.118073, 0.296816), (147.119766, 0.191503), (147.12146, 0.056469), (147.123154, 0.0), (147.124847, 0.0), (147.126541, 0.0), (147.128235, 0.0), (149.004074, 0.0), (149.005798, 0.0), (149.007523, 0.0), (149.009247, 0.0), (149.010971, 0.011221), (149.012695, 0.089141), (149.01442, 0.160994), (149.016144, 0.381657), (149.017868, 1.374753), (149.019592, 3.964303), (149.021317, 7.298385), (149.023041, 9.994825), (149.024765, 8.894701), (149.026489, 5.374613), (149.028214, 2.304326), (149.029938, 0.574317), (149.031662, 0.122145), (149.033386, 0.0), (149.035126, 0.0), (149.03685, 0.0), (149.038574, 0.0), (149.109329, 0.0), (149.111053, 0.0), (149.112793, 0.0), (149.114517, 0.0), (149.116241, 0.000582), (149.117966, 0.076606), (149.11969, 0.412459), (149.121414, 0.897702), (149.123138, 1.358222), (149.124878, 2.212982), (149.126602, 7.220727), (149.128326, 20.797691), (149.130051, 41.141482), (149.131775, 58.489211), (149.133514, 56.975434), (149.135239, 36.837352), (149.136963, 17.832398), (149.138687, 5.27175), (149.140411, 1.808108), (149.142136, 1.23454), (149.143875, 0.768749), (149.145599, 0.318308), (149.147324, 0.071912), (149.149048, 0.0), (149.150772, 0.0), (149.152512, 0.0), (149.154236, 0.0), (163.12915, 0.0), (163.131119, 0.0), (163.133102, 0.0), (163.135071, 0.0), (163.137054, 0.010353), (163.139023, 0.076377), (163.141006, 0.32121), (163.142975, 1.064584), (163.144958, 2.275481), (163.146927, 3.371002), (163.148911, 3.511052), (163.150879, 2.3867), (163.152863, 1.197388), (163.154831, 0.323975), (163.156815, 0.070543), (163.158783, 0.0), (163.160767, 0.0), (163.162735, 0.0), (163.164719, 0.0), (164.067673, 0.0), (164.069672, 0.0), (164.071671, 0.0), (164.073654, 0.0), (164.075653, 0.006935), (164.077637, 0.052216), (164.079636, 0.126634), (164.081635, 0.176757), (164.083618, 0.151816), (164.085617, 0.068959), (164.087616, 0.0), (164.0896, 0.0), (164.091599, 0.0), (164.093582, 0.0), (164.105545, 0.0), (164.107544, 0.0), (164.109543, 0.0), (164.111526, 0.0), (164.113525, 0.015935), (164.115509, 0.10093), (164.117508, 0.163363), (164.119507, 0.173938), (164.12149, 0.125763), (164.123489, 0.054754), (164.125488, 0.0), (164.127472, 0.0), (164.129471, 0.0), (164.13147, 0.0), (172.732147, 0.0), (172.734299, 0.0), (172.73645, 0.0), (172.738602, 0.0), (172.740753, 0.016877), (172.742905, 0.099347), (172.745071, 0.162169), (172.747223, 0.19177), (172.749374, 0.171496), (172.751526, 0.10199), (172.753677, 0.0), (172.755829, 0.0), (172.75798, 0.0), (172.760132, 0.0), (175.6577, 0.0), (175.659912, 0.0), (175.662109, 0.0), (175.664322, 0.0), (175.666534, 0.01794), (175.668732, 0.10238), (175.670944, 0.171436), (175.673157, 0.212876), (175.675354, 0.19824), (175.677567, 0.133743), (175.679779, 0.056589), (175.681976, 0.0), (175.684189, 0.0), (175.686401, 0.0), (175.688614, 0.0), (205.087402, 0.0), (205.090179, 0.0), (205.092972, 0.0), (205.095749, 0.0), (205.098541, 0.026624), (205.101318, 0.186257), (205.104111, 0.439732), (205.106888, 0.673164), (205.10968, 0.718552), (205.112457, 0.548015), (205.11525, 0.300385), (205.118027, 0.114703), (205.120819, 0.0), (205.123611, 0.0), (205.126389, 0.0), (205.129181, 0.0), (205.131958, 0.0), (205.13475, 0.0), (205.137527, 0.012072), (205.14032, 0.079058), (205.143112, 0.137462), (205.145889, 0.151703), (205.148682, 0.107661), (205.151459, 0.042074), (205.154251, 0.0), (205.157043, 0.0), (205.159821, 0.0), (205.162613, 0.0), (205.165405, 0.0), (205.168182, 0.0), (205.170975, 0.051795), (205.173752, 0.261178), (205.176544, 0.375197), (205.179337, 0.64623), (205.182114, 1.057814), (205.184906, 3.550052), (205.187698, 11.237661), (205.190475, 24.88596), (205.193268, 37.841314), (205.19606, 40.896231), (205.198837, 28.523209), (205.20163, 14.961177), (205.204422, 4.62022), (205.207199, 1.319979), (205.209991, 0.608455), (205.212784, 0.340135), (205.215561, 0.055434), (205.218353, 0.0), (205.221146, 0.0), (205.223923, 0.0), (205.226715, 0.0), (206.177887, 0.0), (206.180695, 0.0), (206.183502, 0.0), (206.18631, 0.0), (206.189117, 0.027158), (206.191925, 0.149233), (206.194733, 0.21957), (206.19754, 0.249346), (206.200348, 0.215443), (206.203156, 0.135691), (206.205963, 0.052715), (206.208771, 0.0), (206.211578, 0.0), (206.214386, 0.0), (206.217194, 0.0), (222.609192, 0.0), (222.612335, 0.0), (222.615479, 0.0), (222.618637, 0.0), (222.62178, 0.015488), (222.624939, 0.089276), (222.628082, 0.146765), (222.631226, 0.158463), (222.634384, 0.116066), (222.637527, 0.04988), (222.640686, 0.0), (222.643829, 0.0), (222.646988, 0.0), (222.650131, 0.0), (227.266632, 0.0), (227.269867, 0.0), (227.273117, 0.0), (227.276367, 0.0)]"
1426,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,15.0,,376.131,"[(73.0645, 0.0022473297309123915), (101.0597, 0.01030329212442983), (113.0597, 0.045297374785523245), (121.0645, 0.010594757067441342), (138.9941, 0.014068036990040384), (141.0546, 0.003212639644099795), (149.0598, 0.006216347096915888), (185.0821, 0.0013951387123106928), (197.1168, 0.002229708943695694), (221.1173, 0.013430575090786665), (227.9991, 0.001579963179241842), (276.0786, 0.33377626094664253), (316.11, 0.11986677441144122), (326.0945, 0.0027902816839366425), (341.1422, 0.0070599939291127786), (376.1312, 0.42593152566346903)]"
1427,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,30.0,,376.131,"[(55.0177, 0.003196152239041988), (57.07, 0.010247192672138469), (69.0335, 0.015653140437896566), (73.0648, 0.04704387298351192), (81.0698, 0.0013060640653244284), (95.0855, 0.00229212337846854), (97.0647, 0.002960301757502123), (101.0598, 0.06066628129551389), (105.0321, 0.0012118111529031308), (109.1012, 0.0021432815531941215), (113.0598, 0.04195104776495608), (121.0649, 0.16099192337848858), (123.1167, 0.001419560644365885), (127.1119, 0.0018461086534139707), (135.0806, 0.0017324666073814325), (135.1167, 0.0014164864419543663), (138.9946, 0.32325998018073665), (141.0547, 0.00799268382496376), (149.06, 0.0033084786169551906), (161.0962, 0.02494764392464498), (179.108, 0.0017862506028839037), (204.1147, 0.01918459085878122), (222.1252, 0.026817609164596287), (235.1403, 0.001562768048185753), (236.1403, 0.0016344800421890476), (259.1343, 0.005420365160874159), (276.0787, 0.1405851317910412), (316.1099, 0.08010355155040319), (326.0938, 0.005512568605021111), (344.1042, 0.0018060826026679918)]"
1428,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,45.0,,376.131,"[(55.0179, 0.011981478437983712), (55.054, 0.0012990564735246696), (57.0699, 0.03523137094734195), (59.0492, 0.0017562008964157542), (67.0541, 0.004849124968994326), (69.0335, 0.014937206321984909), (69.0699, 0.0018091209366301725), (71.0854, 0.0023210920669327092), (73.0648, 0.07509604526126065), (81.0699, 0.0022443733202895414), (85.0644, 0.0017497590590598107), (88.0755, 0.0015538572072437468), (91.0542, 0.005106229744144619), (93.0698, 0.015130016675171745), (95.0493, 0.0012398914602538102), (99.0445, 0.0013400115390915458), (99.0802, 0.0014083781355465601), (101.0596, 0.03370985416974426), (103.0541, 0.005486196070360363), (105.0336, 0.0013442842235177857), (105.0702, 0.0017661279609999276), (109.1012, 0.00582192261371568), (111.0002, 0.0015583267559694891), (113.0597, 0.02065809015679851), (119.0852, 0.003063868360226071), (121.0648, 0.22567172222572743), (123.1171, 0.001870520724263903), (133.0654, 0.002084103906683434), (133.1009, 0.0017968934762499604), (135.0809, 0.002670949092230096), (135.1164, 0.0016157163449096498), (137.0967, 0.0020990911128918573), (138.9945, 0.3645635175972603), (141.0545, 0.0053122518792091825), (149.06, 0.0030510503069473517), (156.0216, 0.0018727554986267742), (161.0961, 0.025451469718317035), (171.1169, 0.00153242816367938), (175.1119, 0.0014472296696169), (182.0367, 0.0014131138156401486), (189.0914, 0.0015145463231412343), (196.1227, 0.0010670008576684855), (201.0551, 0.0012644776238805696), (203.0713, 0.0013856986391168344), (204.1149, 0.02713982898974312), (209.1296, 0.0018402801804792103), (218.1299, 0.007367365694973282), (222.1254, 0.049310558802485825), (235.064, 0.0012970841848944684), (236.1413, 0.007253968212824655), (259.1337, 0.0014661614530857257), (260.1422, 0.00185632097525349), (275.1744, 0.002322010766997054)]"
1429,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,60.0,,376.131,"[(53.0386, 0.0016259860835009133), (55.0178, 0.02259346252361484), (55.0541, 0.002665834205790165), (57.0699, 0.04469590131986405), (59.0491, 0.0031221457551829025), (67.0541, 0.007130380448336782), (69.0335, 0.010812591088312826), (69.0699, 0.002554205050436838), (71.0493, 0.001560767564950871), (71.0855, 0.002080001557219084), (73.0648, 0.0869391358503299), (77.0386, 0.0014956985872860112), (78.009, 0.007749853565203618), (79.0542, 0.001599685580319512), (81.0697, 0.006108041071354267), (85.1011, 0.0021037816733981453), (86.9997, 0.00240442116131632), (91.0542, 0.026914337360722754), (93.0699, 0.04770129302894102), (95.0491, 0.009843466458409382), (95.0856, 0.002444713083567571), (101.0599, 0.013367712076671404), (103.0542, 0.02521196703924487), (105.045, 0.0030284833140971825), (105.0699, 0.0029709069578669673), (107.0855, 0.002526602295380309), (109.1009, 0.002384616340335016), (113.0598, 0.003523862419743743), (119.0855, 0.003092019497688926), (121.0648, 0.20660375539781842), (123.0435, 0.001701145955480457), (125.0707, 0.0020509470094022455), (129.0102, 0.00856345878995279), (133.1014, 0.0021237391506997395), (138.9947, 0.3115435107960356), (139.0056, 0.034153901347853115), (141.0551, 0.002366954938707988), (149.06, 0.002817683628387261), (161.0965, 0.0063076002671946674), (189.1275, 0.001890305828930486), (193.0997, 0.0013708412944642841), (204.1146, 0.020179408436944705), (218.1306, 0.0033365375375723023), (222.1255, 0.038417202944165924), (236.1413, 0.0029655577557865993), (247.0191, 0.001737618354289349), (260.1422, 0.0016179576072276995)]"
1430,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,75.0,,376.131,"[(51.0229, 0.006789384615066794), (53.002, 0.0019905954199214686), (53.0386, 0.014033128478803038), (55.0179, 0.021596254960987417), (55.0541, 0.009030046413526855), (57.0699, 0.046756834042472536), (59.0491, 0.0028906785146218467), (67.0541, 0.009506552239031156), (69.0333, 0.008065528724898307), (69.0697, 0.0070643017634206915), (73.0648, 0.0796348705038643), (75.0228, 0.003344687256018668), (77.0383, 0.0029368906466556645), (78.009, 0.008441587781888254), (79.054, 0.008103369803353964), (81.0696, 0.006288727076151259), (86.9994, 0.010089692559203493), (91.0543, 0.06174375547061814), (93.0699, 0.07119502742577442), (95.0491, 0.029666054391816472), (95.0853, 0.002573124800043189), (101.0594, 0.0016542944616101086), (103.0542, 0.07685789145731632), (105.0334, 0.0061411126027034035), (105.0446, 0.013204977700639199), (105.0697, 0.010182289139695662), (107.0853, 0.002961827574683236), (110.9993, 0.0077573917112921335), (119.0853, 0.001868264465491438), (121.0648, 0.1260293348543913), (123.0445, 0.002536329368981855), (129.0101, 0.02387772246366158), (131.0855, 0.0019679240612482675), (133.1006, 0.0019052341711184924), (138.9944, 0.19581411878736507), (139.0057, 0.09340607410109499), (143.0853, 0.002128532759618852), (204.1143, 0.0076900786498177885), (222.1255, 0.010317698519119503), (236.1406, 0.0019578102620129)]"
1431,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,90.0,,376.131,"[(51.0228, 0.012654913724793545), (53.002, 0.0026290311054767966), (53.0386, 0.028910032854104244), (55.0178, 0.0270858996087929), (55.0542, 0.013392420664643445), (57.0699, 0.040909760179770806), (59.0491, 0.0028415294196090205), (65.0385, 0.0037730262931589625), (67.0541, 0.008216781676134998), (69.0334, 0.003324098783513328), (73.0648, 0.05842228041886676), (75.0232, 0.016186194023262976), (77.0384, 0.009376831453093083), (79.018, 0.00228011559328439), (79.054, 0.010862276587751312), (81.0334, 0.0026119527190292184), (81.0699, 0.00800602140115407), (86.9997, 0.016505863364923403), (91.0542, 0.08522430281632346), (93.0336, 0.0037227137592909815), (93.0699, 0.04909432999563173), (94.0412, 0.0031468807011194966), (95.0492, 0.07186245865452502), (97.101, 0.0024807526584735787), (102.0461, 0.0023682648317692556), (103.0543, 0.08285726563514499), (105.0447, 0.03494262027579742), (105.0698, 0.010590671352247068), (107.0492, 0.002267333228891928), (110.9995, 0.013317974906000469), (111.0439, 0.0036207583592419955), (119.0489, 0.0019602423982048285), (121.0396, 0.00345898179584135), (121.0648, 0.057818634204198555), (128.0619, 0.007758141683586551), (129.0102, 0.050083603458240665), (131.0487, 0.0022076132372371732), (138.9945, 0.09222489348387045), (139.0058, 0.15100253269299962)]"
1432,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,120.0,,376.131,"[(50.0151, 0.009348896459207915), (51.0229, 0.035271353478890904), (53.0021, 0.012623232351629831), (53.0386, 0.04394364064290774), (55.0179, 0.02050957459307243), (55.0541, 0.010609566890247094), (57.0335, 0.0022639236095333332), (57.0698, 0.01512075433840416), (59.0489, 0.0031833886518423163), (65.0387, 0.03087394148572023), (67.0541, 0.009745632625396348), (69.0698, 0.0032197917433199504), (73.0648, 0.027282465064871055), (74.015, 0.01055304814025226), (75.0229, 0.1190522028625382), (77.0385, 0.0350281294263648), (78.0463, 0.0030261746655734813), (79.0542, 0.011250637401907519), (80.0495, 0.0024032438673570657), (81.0332, 0.007208004330357559), (84.9837, 0.004549195490939046), (86.9999, 0.01739220535774012), (91.0542, 0.094199142102449), (93.0336, 0.002567368284660777), (93.0701, 0.008934391573344316), (94.0416, 0.004299801650735431), (95.0491, 0.13441803218977172), (102.0464, 0.0033972423643349554), (103.0542, 0.0494056367301198), (105.0447, 0.06330557961657002), (110.9996, 0.028209086523213817), (111.0436, 0.0031024367361363477), (115.0542, 0.004996772589442616), (119.0492, 0.00278393724140365), (121.0646, 0.0048583166395658635), (128.0618, 0.005320702572675781), (129.0102, 0.04547295492054043), (138.9945, 0.009440460678555265), (139.0057, 0.10082913410840698)]"
1433,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,150.0,,376.131,"[(50.015, 0.028175820027491538), (51.0229, 0.09447078958673963), (53.0021, 0.018386295355396147), (53.0386, 0.060157457539708), (55.0178, 0.013745497291936127), (55.054, 0.012421193375097126), (57.0699, 0.006261589347514975), (65.0386, 0.039970653219005274), (67.054, 0.0052666571869394154), (73.0648, 0.005920920026190638), (74.0151, 0.04703017975114712), (75.0229, 0.20619757366119126), (76.0306, 0.006350784231953597), (77.0385, 0.04918132356651307), (79.0543, 0.004825000541938773), (81.0333, 0.005093251213417563), (84.984, 0.016458387219203004), (86.9998, 0.004281857575133566), (91.0543, 0.07726744971143773), (94.0411, 0.007311165927086488), (95.0491, 0.111954172572758), (102.0465, 0.005366316598241342), (103.0541, 0.014157754286884157), (105.0447, 0.06543541022973257), (110.9994, 0.01757656366955586), (115.0543, 0.006221061214411868), (128.062, 0.0050708272272819085), (129.0102, 0.020463193610413922), (139.006, 0.03785106794228816), (141.0704, 0.003474451797924176), (152.0621, 0.0036553344954669826)]"
1434,mona_1380,459,CC(C)(C(=O)OC)OC1=CC=C(C=C1)CCNC(=O)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,180.0,,376.131,"[(50.0151, 0.06792122329088546), (51.0229, 0.16480078967880052), (52.0306, 0.004038027762743135), (53.0021, 0.019212171179645913), (53.0386, 0.027800121960483006), (55.0177, 0.00673293960842972), (55.0542, 0.004368255853538035), (63.0229, 0.007078307156304014), (65.0386, 0.05437440296610322), (66.0464, 0.0060284808244797485), (74.0151, 0.13782179891996849), (75.0229, 0.21067989256041791), (76.0305, 0.008442212965158423), (77.0386, 0.03646840709115231), (78.0463, 0.006767052896633103), (81.0333, 0.004370476419605623), (84.9839, 0.030124435234362264), (89.0386, 0.004489971947866966), (91.0543, 0.03793445051192001), (94.0412, 0.0040501397497664324), (95.0492, 0.06727065853025135), (102.0464, 0.0074293251388967765), (105.0448, 0.04818242401100196), (115.0543, 0.019864351855055945), (129.0102, 0.005315542174854219), (139.0055, 0.008434139711675509)]"
1506,mona_2325,476,CC1(CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O)C,[M + H]+,Orbitrap (LCMS),P,,,305.1747131347656,"[(50.133234, 0.004992), (50.383108, 0.006491), (51.288492, 0.004733), (52.28297, 0.00828), (52.442629, 0.008762), (52.481803, 0.013365), (52.92052, 0.006763), (53.262136, 0.005981), (54.002593, 0.009536), (54.441605, 0.010272), (55.054559, 0.051074), (55.511617, 0.011082), (55.827999, 0.007577), (56.049731, 0.017746), (56.220894, 0.008015), (56.724247, 0.004941), (57.070148, 2.646197), (57.257406, 0.005926), (57.610964, 0.010421), (57.817824, 0.012077), (58.065386, 0.819557), (58.073475, 0.07721), (58.907081, 0.010337), (59.049423, 0.209249), (59.068596, 0.012307), (59.617114, 0.010617), (59.720314, 0.00518), (60.055236, 0.005629), (60.908835, 0.011126), (61.01087, 0.350733), (61.017187, 0.008223), (62.018698, 18.635736), (63.018021, 0.096347), (63.022019, 0.51828), (64.014462, 2.694187), (64.442847, 0.004855), (65.017747, 0.007153), (66.965562, 0.012001), (67.054379, 0.16711), (67.217142, 0.009866), (67.966697, 0.005978), (68.678799, 0.006367), (68.838165, 0.011837), (69.033505, 0.015108), (69.070009, 0.278107), (70.729255, 0.008078), (71.049265, 0.01103), (71.085599, 1.591918), (71.599602, 0.005791), (71.990152, 0.007167), (72.088923, 0.01343), (74.060102, 0.014918), (75.301397, 0.009918), (75.564903, 0.008594), (75.853053, 0.006457), (76.199438, 0.039441), (76.366976, 0.009574), (77.781083, 0.010123), (79.007838, 0.006033), (79.02123, 1.312826), (79.054254, 3.543591), (79.374931, 0.009004), (79.403725, 0.011642), (80.049469, 18.859584), (80.057503, 0.94499), (81.017072, 0.013421), (81.052886, 0.912332), (81.069898, 1.043006), (81.868766, 0.009247), (82.07323, 0.026221), (83.049177, 0.060413), (83.085547, 0.072667), (84.044432, 0.027168), (85.039598, 0.029994), (85.101183, 0.964717), (85.103868, 0.013839), (85.366754, 0.008191), (85.464975, 0.013059), (85.813042, 0.012183), (86.059983, 0.007364), (86.338397, 0.013667), (86.616113, 0.01175), (87.095482, 0.01129), (87.245412, 0.008169), (88.470541, 0.009819), (90.22739, 0.014554), (91.054239, 2.446719), (91.113437, 0.012315), (91.200342, 0.012138), (91.277137, 0.007887), (91.826478, 0.011056), (92.05755, 0.206371), (93.069924, 6.261751), (93.257606, 0.010735), (94.073247, 1.618813), (94.279843, 0.008204), (94.687229, 0.013285), (95.049233, 0.22198), (95.085532, 1.285656), (96.088998, 0.006272), (97.101108, 0.014089), (98.975427, 0.045118), (100.353754, 0.0112), (100.708548, 0.01352), (101.003144, 0.202177), (101.015272, 0.205197), (101.162417, 0.014146), (101.685606, 0.007661), (104.15925, 0.008986), (105.044751, 0.013933), (105.069915, 0.251199), (105.45486, 0.012495), (106.073236, 0.01007), (106.999887, 0.019717), (107.085529, 3.315894), (108.088857, 0.933936), (108.990426, 0.012474), (109.064811, 0.134118), (109.101218, 1.449176), (110.096365, 0.028353), (110.104408, 0.047765), (111.080332, 0.013576), (111.090766, 0.008272), (111.206182, 0.009547), (112.477676, 0.012865), (113.786181, 0.007652), (114.799815, 0.010396), (116.005183, 0.096771), (116.985934, 0.025574), (117.070035, 0.018473), (117.302785, 0.008221), (119.085602, 0.390588), (120.089081, 0.017438), (120.410947, 0.012886), (121.06491, 0.010829), (121.101249, 0.332112), (122.081193, 0.091192), (123.116807, 0.314227), (126.111739, 0.012119), (127.829845, 0.007991), (128.403706, 0.008691), (128.862124, 0.009689), (129.666894, 0.007578), (130.049883, 0.007535), (130.803403, 0.00883), (131.085556, 0.111382), (132.789461, 0.012467), (133.09568, 0.007813), (133.101194, 0.589918), (133.901528, 0.0065), (134.104631, 0.035558), (134.448761, 0.011685), (134.978597, 0.020137), (135.080368, 0.043906), (135.116837, 2.731046), (136.112646, 0.011398), (136.12022, 0.8374), (136.468466, 0.01326), (137.001423, 0.007223), (137.015419, 0.033799), (137.034411, 0.01146), (137.096171, 0.295454), (137.132587, 0.379763), (138.091853, 0.012663), (138.127817, 0.181159), (138.169732, 0.011619), (138.471058, 0.010994), (139.111831, 0.4049), (140.115261, 0.303037), (141.988001, 0.008211), (142.014462, 0.006793), (143.085615, 0.06058), (143.577931, 0.008714), (144.576356, 0.01269), (144.65174, 0.01169), (145.101251, 0.137074), (146.006849, 0.008227), (146.918756, 0.007463), (147.116778, 0.281255), (148.11225, 0.082469), (148.119912, 0.056372), (148.955647, 0.06777), (149.096286, 0.11706), (149.132585, 0.363011), (149.602046, 0.010584), (150.127974, 0.075464), (150.951123, 0.195822), (151.111776, 0.114169), (151.652574, 0.005321), (152.143413, 4.204336), (152.951343, 0.00821), (152.988945, 0.006702), (153.091393, 0.009123), (153.127537, 0.006892), (153.146793, 0.489115), (153.94912, 0.024948), (154.122588, 0.357324), (154.159125, 0.204364), (154.946934, 0.423587), (155.062316, 0.157419), (155.085861, 0.008992), (156.477372, 0.008377), (157.101183, 0.070032), (159.116865, 0.147286), (161.132474, 0.047647), (163.112112, 0.006023), (164.143409, 1.520445), (164.644679, 0.008575), (165.139308, 0.062124), (165.14674, 1.784468), (165.938035, 0.005211), (166.122649, 7.194779), (166.150806, 0.091374), (166.158903, 1.230481), (167.12597, 0.867703), (167.162332, 0.113741), (168.138257, 3.139932), (168.917211, 0.562221), (169.100402, 0.005211), (169.141585, 2.875736), (169.169916, 0.368453), (170.144881, 0.161775), (170.153775, 0.184297), (170.173415, 0.011143), (170.955007, 0.006918), (171.117237, 0.029856), (171.973638, 0.022613), (172.133328, 0.076145), (172.169719, 0.179232), (172.992044, 0.468261), (173.132753, 0.042816), (174.747372, 0.011302), (174.98912, 0.165812), (175.148408, 0.054675), (175.958696, 0.012359), (177.955042, 0.006376), (179.062152, 0.015344), (179.143186, 0.065833), (180.917804, 0.008274), (181.565868, 0.010717), (184.933059, 0.007276), (185.13229, 0.054694), (186.927805, 0.88538), (187.111535, 0.009073), (187.148065, 0.198673), (188.647908, 0.242932), (189.14963, 0.007949), (191.039025, 0.073762), (192.961311, 0.037982), (193.158624, 0.451777), (194.961905, 0.106228), (195.870988, 0.009907), (195.941122, 0.00928), (196.912576, 0.02062), (196.957866, 0.014879), (196.968347, 0.017882), (197.132681, 0.016066), (197.551628, 0.005846), (197.653191, 0.41726), (198.155147, 0.046348), (198.927976, 0.037875), (199.147657, 0.023353), (199.917617, 0.018861), (201.128786, 0.019767), (201.164096, 0.018745), (203.179839, 0.014655), (206.111045, 0.007534), (206.658503, 0.193541), (207.160193, 0.013179), (211.539176, 0.009784), (212.237208, 1.473064), (212.972519, 0.161953), (213.061125, 0.007285), (213.163652, 0.139802), (213.240803, 0.130484), (214.909977, 0.163227), (214.919418, 0.276298), (214.968059, 0.007654), (215.038852, 0.385199), (215.142531, 0.011471), (215.179721, 0.042704), (215.747957, 0.011548), (216.909273, 0.010972), (217.036353, 0.046319), (219.174016, 0.02655), (219.852061, 0.014992), (222.898515, 0.007192), (223.549721, 0.009639), (223.980241, 0.025318), (225.933434, 0.195776), (227.654786, 0.184961), (227.930424, 0.675304), (228.156574, 0.00643), (228.929005, 0.006787), (232.509062, 0.012015), (232.883963, 0.017237), (233.484765, 0.013226), (233.672853, 0.011496), (234.200855, 0.015025), (239.179959, 0.007889), (240.90959, 0.006329), (241.158865, 0.014679), (241.946667, 0.024835), (243.139203, 0.005871), (243.943549, 0.730531), (244.085566, 0.020305), (244.531855, 0.012077), (244.944021, 0.036101), (245.047338, 0.115509), (245.06934, 0.011386), (245.941102, 0.09955), (246.939187, 0.07899), (247.012406, 0.005999), (247.026204, 0.006597), (250.893636, 0.01664), (251.015638, 0.141066), (253.012788, 0.126449), (254.016769, 0.011527), (256.263847, 0.110269), (256.372867, 0.013034), (257.151207, 0.009926), (257.190312, 0.014655), (258.193239, 0.009014), (259.169434, 0.063851), (259.957668, 0.007746), (260.914389, 0.007208), (261.204846, 0.010872), (261.95416, 0.563636), (262.954785, 0.012165), (263.078909, 0.005841), (263.901776, 0.008671), (265.026662, 0.005696), (269.154371, 0.02552), (269.226481, 0.169411), (270.631502, 0.011204), (281.911957, 0.095679), (285.184551, 0.062349), (286.216797, 0.126469), (286.252485, 0.030113), (287.163726, 0.052514), (287.238032, 0.007677), (288.157894, 0.011446), (290.064531, 0.007034), (290.94764, 0.00874), (303.17607, 0.019481), (303.194964, 0.042875), (303.209077, 0.016814), (303.251221, 6.374103), (303.279273, 1.226866), (304.16727, 0.052906), (304.264997, 2.561884), (304.299819, 100.0), (305.124387, 0.014036), (305.156869, 6.933228), (305.230496, 0.582635), (305.262968, 0.583307), (305.303118, 23.48486), (306.160232, 0.837774), (306.18618, 0.077712), (306.20577, 0.189784), (306.242921, 0.498868), (306.260375, 0.020621), (306.279205, 0.392545), (306.306331, 2.527229), (307.159937, 0.016806), (307.180759, 0.007309), (307.216957, 0.464785), (307.241456, 0.006992), (307.837342, 0.007953), (310.599198, 0.006045), (319.442407, 0.00975), (323.651327, 0.006719), (324.341626, 0.01232)]"
1507,mona_2325,476,CC1(CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O)C,[M + H]+,Orbitrap (LCMS),P,,,305.1747131347656,"[(50.302775, 0.017908), (50.573256, 0.010814), (50.658945, 0.021154), (50.904634, 0.016476), (51.126055, 0.032569), (51.207448, 0.033643), (51.5329, 0.013234), (51.553327, 0.018925), (51.755778, 0.011336), (51.94024, 0.013247), (52.056273, 0.034483), (52.467478, 0.011839), (53.002517, 0.127088), (53.026468, 0.01889), (53.038922, 0.378632), (53.397672, 0.032433), (53.913194, 0.018336), (54.734034, 0.019119), (55.018248, 0.01906), (55.054545, 0.582547), (55.705969, 0.018871), (56.049797, 0.052793), (56.214736, 0.024347), (56.965109, 0.061844), (57.070166, 16.225615), (57.136518, 0.040197), (57.22534, 0.025013), (57.279517, 0.012697), (57.42898, 0.032939), (57.837249, 0.023012), (58.065412, 3.022976), (58.073505, 0.593157), (58.518587, 0.016979), (59.049422, 0.296135), (59.306679, 0.032728), (59.83813, 0.032586), (59.966764, 0.012092), (60.246628, 0.019172), (61.010904, 1.216524), (62.018691, 30.197868), (62.085742, 0.014792), (62.117878, 0.014753), (62.804356, 0.012148), (63.018072, 0.131477), (63.022026, 0.638543), (63.08498, 0.023534), (63.369029, 0.030964), (63.997814, 0.01682), (64.012694, 0.061961), (64.01444, 4.646041), (64.270415, 0.029461), (64.861749, 0.019008), (65.017815, 0.013096), (66.519653, 0.034272), (66.551051, 0.039321), (66.703877, 0.010691), (67.054367, 0.827634), (68.049609, 0.043481), (69.033498, 0.014991), (69.069995, 1.126684), (69.673587, 0.017037), (70.06521, 0.016166), (70.658951, 0.026448), (71.048953, 0.014617), (71.085601, 8.06046), (71.260559, 0.022853), (71.693978, 0.035363), (72.088938, 0.125205), (72.726181, 0.038079), (72.937179, 0.019443), (73.261868, 0.033377), (73.749205, 0.015593), (74.468505, 0.03261), (74.924341, 0.024907), (75.718478, 0.035471), (76.439601, 0.011787), (77.015308, 0.025143), (77.038607, 0.062367), (78.013234, 0.011918), (78.602687, 0.033468), (79.021236, 2.060553), (79.023739, 0.043535), (79.054281, 10.412655), (79.056909, 0.087041), (79.327538, 0.011263), (79.490961, 0.020798), (79.852723, 0.025646), (80.049481, 100.0), (80.057399, 2.72351), (80.983923, 0.03881), (81.017103, 0.015391), (81.046585, 0.092023), (81.052865, 5.306951), (81.055478, 0.035467), (81.060986, 0.024377), (81.06991, 3.3218), (82.073257, 0.019005), (82.193508, 0.020647), (83.049113, 0.127754), (83.08552, 0.183591), (83.494939, 0.040394), (84.044441, 0.181151), (84.285807, 0.036167), (85.028553, 0.016637), (85.10121, 3.893328), (85.665289, 0.01152), (86.104606, 0.036264), (86.840728, 0.019062), (86.974717, 0.015676), (87.880182, 0.023108), (91.051078, 0.05675), (91.054264, 8.696674), (92.057613, 0.782102), (93.06991, 16.033396), (93.257092, 0.032161), (94.065457, 0.013952), (94.070487, 0.047268), (94.073262, 4.338542), (94.740077, 0.032442), (95.049207, 1.706234), (95.076634, 0.043215), (95.085586, 2.905335), (95.249267, 0.031168), (95.483086, 0.029292), (96.044353, 0.046605), (96.05245, 0.078256), (96.080868, 0.041842), (96.088916, 0.077092), (97.064959, 0.05329), (97.622492, 0.020491), (98.400763, 0.010237), (98.975403, 0.133846), (99.792139, 0.010059), (99.883717, 0.010702), (100.59979, 0.018669), (101.003193, 0.018808), (101.015301, 0.424157), (105.044813, 0.147006), (105.069951, 1.135087), (106.073279, 0.066929), (106.999873, 0.024068), (107.049152, 0.060513), (107.085561, 8.146539), (107.217591, 0.038747), (107.967786, 0.033065), (108.088886, 2.450437), (109.064812, 0.82155), (109.101245, 3.973557), (109.42126, 0.01242), (109.838645, 0.017457), (110.096458, 0.325623), (110.104416, 0.172359), (111.044445, 0.015713), (111.080294, 0.014442), (111.432562, 0.019472), (111.679271, 0.023137), (113.950085, 0.036012), (116.00536, 0.147934), (116.468991, 0.034016), (116.98587, 0.051928), (117.069856, 0.069776), (118.446221, 0.023336), (118.821083, 0.013805), (119.085591, 1.074282), (119.50254, 0.035306), (120.050724, 0.019515), (120.089013, 0.034518), (121.064958, 0.044234), (121.101198, 0.817477), (121.105715, 0.021566), (122.104584, 0.023499), (122.133441, 0.018282), (122.775113, 0.039812), (123.116937, 0.398777), (124.120588, 0.015176), (125.476137, 0.010409), (128.560956, 0.019027), (129.069668, 0.050515), (129.82343, 0.038956), (131.064617, 0.038327), (131.0855, 0.459158), (131.534217, 0.021821), (132.08835, 0.011927), (132.579096, 0.020411), (132.958567, 0.020556), (133.064693, 0.041882), (133.101237, 1.160304), (133.112517, 0.013407), (134.104171, 0.067398), (134.978312, 0.021674), (135.080399, 0.02875), (135.116822, 4.277718), (136.120299, 0.994552), (137.015308, 0.105449), (137.096115, 0.861022), (137.132506, 0.420085), (137.851148, 0.0109), (138.127763, 0.185706), (138.926815, 0.013913), (139.11169, 0.729809), (140.115135, 0.408604), (140.263761, 0.016187), (141.656772, 0.023284), (142.03632, 0.039148), (142.605135, 0.017467), (143.085551, 0.407869), (145.017121, 0.033871), (145.101205, 0.218191), (146.096521, 0.020584), (146.918323, 0.023098), (147.116789, 0.430922), (147.654347, 0.037826), (148.112147, 0.485951), (148.120002, 0.125824), (148.956103, 0.018097), (149.096122, 0.049755), (149.132663, 0.208483), (150.127838, 0.19343), (150.492382, 0.033943), (150.951113, 0.19964), (151.1115, 0.086058), (151.305422, 0.022843), (151.882553, 0.011877), (152.14344, 4.350213), (152.951624, 0.038665), (152.967326, 0.012516), (153.146822, 0.314651), (153.949399, 0.020416), (154.122597, 0.201872), (154.158602, 0.059714), (154.352332, 0.018878), (154.503958, 0.031713), (154.946835, 0.417775), (155.062181, 0.260401), (157.101126, 0.1523), (158.994788, 0.023176), (159.116879, 0.260822), (161.096454, 0.01321), (161.132495, 0.022153), (162.523412, 0.028246), (163.075257, 0.018082), (163.599284, 0.014933), (163.834746, 0.022985), (164.143434, 1.381663), (165.140757, 0.020993), (165.146829, 1.595926), (165.609379, 0.021686), (166.122582, 10.329424), (166.15116, 0.029451), (166.158991, 1.392828), (167.125978, 1.029637), (167.162576, 0.059169), (168.138274, 2.477061), (168.917248, 1.211585), (168.961428, 0.011716), (168.982747, 0.014321), (169.101295, 0.041022), (169.141614, 2.203815), (169.169863, 0.394724), (170.145961, 0.017255), (170.954915, 0.014831), (171.116951, 0.095655), (171.959273, 0.012159), (172.255993, 0.037347), (172.439503, 0.038446), (172.991751, 0.107793), (173.095594, 0.015744), (173.132322, 0.040718), (174.827973, 0.038197), (175.148547, 0.021223), (176.675097, 0.020228), (177.008685, 0.024315), (179.062581, 0.038934), (184.932601, 0.041781), (185.096765, 0.02032), (185.132595, 0.060224), (186.927824, 2.33981), (187.112413, 0.01628), (187.148288, 0.085578), (188.648012, 0.437148), (189.127763, 0.015091), (189.149926, 0.04526), (192.961732, 0.016307), (193.159204, 0.134273), (194.961381, 0.015011), (197.1332, 0.02351), (197.653286, 0.519676), (198.155138, 0.137902), (198.927293, 0.013326), (200.107618, 0.020142), (206.658539, 0.318746), (207.159544, 0.019041), (210.671587, 0.031723), (212.237222, 1.809098), (212.973318, 0.039169), (213.163175, 0.019952), (213.241443, 0.121535), (214.914681, 1.273222), (215.038825, 0.068541), (215.18049, 0.089219), (217.924946, 0.032149), (218.568634, 0.03546), (219.17392, 0.027307), (221.353557, 0.03535), (222.898641, 0.032512), (226.208741, 0.037596), (226.287989, 0.036567), (228.930824, 0.015017), (236.484912, 0.02277), (240.909215, 0.086338), (243.216677, 0.03288), (245.047531, 0.013146), (246.939391, 0.01481), (253.954259, 0.031491), (256.263676, 0.061337), (258.429993, 0.043536), (260.44204, 0.014537), (269.22692, 0.018921), (281.912006, 0.029758), (286.215979, 0.088235), (288.14276, 0.023655), (289.795524, 0.038578), (303.251482, 2.255546), (303.278475, 0.297867), (304.167742, 0.08701), (304.18589, 0.042919), (304.226826, 0.954266), (304.264674, 0.434181), (304.299718, 60.797128), (305.123328, 0.044737), (305.156824, 3.725381), (305.229011, 0.017348), (305.262086, 0.045362), (305.303198, 14.721288), (306.160719, 0.162113), (306.185964, 0.034598), (306.242471, 0.119593), (306.277818, 0.046135), (306.306408, 1.632177), (307.216707, 0.407743)]"
1508,mona_2325,476,CC1(CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O)C,[M + H]+,Orbitrap (LCMS),P,,,305.1747131347656,"[(50.82721, 0.0218), (51.02334, 0.088193), (51.254001, 0.017221), (51.674071, 0.019598), (51.793742, 0.033766), (51.940326, 0.125355), (52.164752, 0.018294), (52.419012, 0.020857), (53.002513, 0.756243), (53.038914, 3.005076), (53.426192, 0.017196), (53.997761, 0.123799), (54.005941, 0.04111), (54.042233, 0.06469), (54.138531, 0.021956), (54.62457, 0.018892), (54.833883, 0.021279), (54.898161, 0.034867), (54.989706, 0.013952), (55.018135, 0.187579), (55.05455, 2.405456), (55.427637, 0.013954), (55.645352, 0.036028), (55.934784, 0.051747), (56.049751, 0.260621), (56.672166, 0.021676), (56.717947, 0.0385), (56.965061, 0.768758), (57.033767, 0.047125), (57.07017, 17.256305), (57.994433, 0.018523), (58.065406, 2.903891), (58.073498, 0.711248), (58.454073, 0.014723), (58.479704, 0.019728), (58.514142, 0.02612), (59.04939, 0.438327), (59.068626, 0.04427), (59.966527, 0.014608), (61.010888, 1.298843), (61.578134, 0.032461), (61.617895, 0.022146), (62.018672, 23.967844), (63.022012, 0.354808), (63.997892, 0.115073), (64.014438, 4.069602), (64.785279, 0.01686), (65.038738, 0.533569), (65.707182, 0.029245), (65.89288, 0.022176), (66.322565, 0.037514), (66.957026, 0.04023), (67.05436, 2.955545), (67.880594, 0.027386), (67.891835, 0.01229), (68.049615, 0.942182), (69.033616, 0.013549), (69.069958, 2.145233), (69.326443, 0.021017), (69.335296, 0.02206), (70.065217, 0.202335), (70.149709, 0.035095), (70.9486, 0.01832), (71.049184, 0.039835), (71.085594, 3.614943), (72.089067, 0.030029), (72.197555, 0.035249), (72.921963, 0.038359), (72.937213, 0.244521), (73.446809, 0.022118), (74.8049, 0.038091), (74.930827, 0.019337), (75.050448, 0.034657), (75.208431, 0.031381), (76.035779, 0.029544), (76.460018, 0.021752), (76.928092, 0.014165), (76.998464, 0.016341), (77.038586, 0.432099), (77.377539, 0.032457), (78.028791, 0.038138), (78.04194, 0.044956), (79.021249, 1.462328), (79.054281, 13.757077), (79.479215, 0.025396), (80.049492, 100.0), (80.057401, 3.636011), (81.016936, 0.016521), (81.046574, 0.134726), (81.052874, 5.434158), (81.055508, 0.024843), (81.069911, 5.232591), (82.065179, 0.064026), (82.073223, 0.177121), (83.049165, 0.277386), (83.085485, 0.13979), (83.162705, 0.019733), (83.536317, 0.038189), (83.632843, 0.017643), (83.790221, 0.03607), (83.876115, 0.036418), (84.044439, 0.638437), (84.903308, 0.017477), (85.039577, 0.013561), (85.064827, 0.012693), (85.101228, 0.501217), (85.864751, 0.023013), (86.601871, 0.026016), (87.062613, 0.0234), (87.462015, 0.017673), (87.464154, 0.047876), (87.466763, 0.025266), (87.469702, 0.020806), (88.075746, 0.162638), (89.08814, 0.013349), (89.413567, 0.024987), (90.250247, 0.029149), (90.94778, 0.107267), (91.054276, 14.404598), (91.275745, 0.021608), (91.296117, 0.025462), (92.057632, 2.117257), (93.069925, 16.401817), (94.065122, 0.14353), (94.073313, 4.355749), (94.135027, 0.022886), (95.049158, 4.997177), (95.085568, 3.219821), (96.044438, 0.315401), (96.052453, 0.665545), (96.08085, 0.122701), (96.088925, 0.119745), (97.373226, 0.035801), (98.05994, 0.02208), (98.975356, 0.135492), (99.677284, 0.030096), (101.015301, 0.295402), (101.118131, 0.013567), (102.046508, 0.030644), (103.345339, 0.011526), (104.334264, 0.029331), (105.044796, 1.661915), (105.069989, 2.815888), (106.04812, 0.2643), (106.065227, 0.486605), (106.073352, 0.384351), (106.795706, 0.021882), (107.049256, 0.164678), (107.072877, 0.019574), (107.085574, 8.057542), (108.080964, 0.083787), (108.088848, 2.058741), (108.493408, 0.148237), (108.708398, 0.018568), (109.064834, 2.330647), (109.101176, 4.010444), (110.068099, 0.060219), (110.096407, 0.339394), (110.104544, 0.098357), (111.080709, 0.035697), (114.067105, 0.037059), (115.054103, 0.057), (116.005389, 0.102783), (116.98588, 0.046871), (117.069922, 0.38287), (118.388565, 0.034346), (119.06042, 0.190627), (119.085576, 1.987648), (119.095908, 0.041169), (119.846992, 0.019681), (120.080655, 0.049584), (120.088991, 0.046317), (120.699658, 0.02292), (121.065012, 0.019301), (121.101242, 0.554373), (122.096242, 0.049329), (123.117065, 0.328054), (125.014773, 0.026452), (126.310397, 0.03213), (128.062071, 0.038146), (129.069979, 0.223599), (130.816956, 0.035048), (131.085554, 0.685084), (132.080992, 0.017576), (132.089023, 0.026172), (132.87566, 0.020128), (132.95795, 0.015317), (133.101111, 0.741737), (134.104466, 0.075466), (134.193786, 0.032877), (134.978609, 0.013285), (135.080357, 0.044303), (135.116779, 1.277299), (135.927258, 0.012327), (136.120151, 0.076036), (137.01524, 0.270221), (137.096095, 0.75569), (137.132431, 0.040672), (138.127321, 0.080917), (139.111723, 0.155638), (139.266892, 0.011475), (140.115022, 0.094639), (140.951696, 0.036744), (140.968605, 0.025779), (141.069992, 0.041335), (143.085746, 0.383944), (145.064785, 0.016935), (145.101273, 0.338134), (145.120108, 0.034221), (145.39277, 0.017989), (146.210502, 0.022804), (146.883786, 0.024898), (146.973892, 0.028105), (147.080735, 0.035818), (147.116911, 0.139696), (148.112282, 0.259126), (148.120251, 0.019645), (148.971982, 0.02773), (149.016292, 0.038362), (149.096605, 0.015101), (150.127633, 0.016443), (150.951294, 0.06372), (150.969169, 0.044685), (151.075688, 0.044574), (151.111617, 0.013424), (151.441203, 0.01886), (152.143473, 0.570875), (152.406363, 0.023748), (152.951505, 0.020725), (153.893595, 0.092085), (153.959355, 0.134948), (154.689934, 0.041087), (154.947027, 0.164951), (155.085846, 0.019728), (155.954932, 0.02254), (157.101362, 0.122768), (159.117042, 0.101874), (160.637311, 0.020646), (164.143176, 0.083061), (165.146868, 0.056461), (165.472235, 0.042055), (166.122684, 1.721759), (167.564241, 0.039449), (168.138605, 0.041346), (168.51895, 0.022828), (168.631833, 0.01487), (168.917349, 0.956514), (169.020269, 0.019559), (169.101579, 0.017496), (169.909672, 0.036634), (171.03332, 0.013723), (171.117288, 0.031264), (171.204113, 0.026047), (171.90452, 0.205778), (173.096131, 0.021367), (176.369421, 0.037135), (177.810283, 0.03413), (184.932687, 0.015513), (186.927949, 1.749911), (189.404497, 0.025842), (189.466611, 0.023516), (193.288581, 0.037401), (195.38421, 0.012309), (203.608782, 0.012969), (206.099823, 0.018281), (207.875134, 0.025446), (212.143448, 0.017747), (212.195816, 0.034911), (212.23727, 0.047846), (212.261784, 0.011508), (214.689999, 0.031849), (218.433548, 0.011532), (219.399503, 0.244395), (220.195132, 0.041723), (222.89907, 0.058875), (225.885809, 0.059624), (229.193984, 0.016148), (231.065974, 0.021136), (233.293523, 0.018679), (240.909299, 0.02449), (241.652235, 0.019072), (243.108736, 0.038813), (249.040026, 0.026359), (249.22577, 0.027745), (249.785118, 0.018354), (252.693296, 0.059883), (254.025673, 0.035628), (255.203447, 0.012802), (256.451522, 0.020332), (269.006751, 0.014951), (274.868335, 0.01412), (280.675191, 0.019851), (296.186958, 0.013371), (299.441474, 0.021507), (300.794753, 0.025637), (303.369299, 0.041463), (304.299921, 0.283347), (306.132988, 0.027425), (307.217778, 0.062895), (317.509627, 0.037334), (321.763403, 0.019392)]"
1509,mona_2325,476,CC1(CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O)C,[M + H]+,Orbitrap (LCMS),P,,,305.1747131347656,"[(50.09701, 0.026162), (50.151554, 0.036535), (50.594148, 0.030466), (50.784685, 0.035856), (50.809518, 0.029344), (51.045033, 0.027744), (51.940326, 0.062242), (52.069014, 0.029298), (52.300517, 0.038958), (52.723685, 0.038874), (53.038832, 0.038877), (53.218181, 0.033475), (54.896106, 0.035584), (55.018127, 0.064069), (55.054546, 0.996453), (55.168471, 0.030988), (55.502176, 0.038089), (55.867395, 0.03295), (56.04978, 0.328859), (56.965046, 0.036043), (57.070178, 2.438457), (57.29894, 0.035088), (57.867007, 0.031499), (58.065398, 1.037536), (59.049375, 0.399507), (59.630015, 0.033115), (60.612278, 0.022639), (60.875368, 0.031726), (61.010875, 3.595677), (61.039891, 0.211466), (61.43934, 0.030412), (62.018674, 7.438098), (62.782902, 0.033089), (63.026441, 0.133967), (64.014481, 0.128582), (66.996739, 0.038428), (67.05437, 1.544002), (67.805806, 0.038594), (69.033849, 0.038843), (69.069964, 2.193498), (69.24873, 0.025017), (70.065303, 0.069155), (70.93504, 0.02293), (71.049223, 0.306664), (71.085579, 0.268616), (71.292128, 0.032446), (71.313218, 0.033134), (71.351523, 0.042211), (72.044425, 0.157621), (72.080811, 1.25945), (72.633141, 0.039081), (72.701465, 0.054731), (72.937311, 0.03698), (73.064868, 0.467686), (74.060061, 0.881209), (75.70009, 0.030595), (77.55833, 0.034868), (78.827622, 0.037359), (79.021233, 2.609253), (79.05428, 8.446402), (79.069319, 0.034492), (79.687599, 0.033623), (80.04944, 0.037054), (80.057633, 0.376016), (80.469171, 0.038049), (80.947917, 0.740815), (81.033319, 0.025167), (81.069935, 2.130281), (82.065171, 0.033839), (82.94492, 0.096357), (83.049138, 0.481968), (83.085546, 0.848829), (83.467219, 0.036236), (83.636069, 0.037815), (84.080829, 0.566853), (84.489005, 0.024112), (85.039528, 0.023942), (85.064789, 0.786375), (85.101082, 0.11772), (86.06003, 0.116466), (86.096445, 0.407952), (87.043934, 0.028737), (87.188097, 0.036742), (88.075736, 1.676037), (88.10566, 0.023915), (89.059737, 1.866939), (90.020516, 0.033462), (90.268682, 0.03535), (90.484848, 0.034753), (90.66823, 0.034523), (90.947762, 0.080128), (91.054258, 1.732786), (91.743837, 0.034874), (92.620116, 0.035675), (93.069935, 14.119337), (94.065155, 0.423352), (94.073273, 0.837978), (94.940907, 0.032261), (95.049146, 0.9195), (95.085583, 2.905625), (95.287552, 0.036372), (95.667062, 0.032957), (96.080839, 0.119518), (96.088726, 0.069081), (97.064888, 0.214714), (97.101276, 0.226013), (98.096493, 0.429997), (98.975328, 0.729673), (99.080491, 0.164785), (99.091422, 0.04061), (99.492005, 0.037429), (99.84499, 0.02534), (100.075707, 19.195726), (100.112057, 0.266347), (100.256685, 0.022421), (100.635195, 0.028536), (101.003155, 0.156238), (101.059749, 0.376526), (101.079037, 0.809384), (101.176105, 0.040042), (102.948282, 0.102953), (103.306797, 0.026608), (104.526354, 0.030694), (105.069924, 1.555665), (105.267982, 0.034034), (105.35623, 0.027879), (105.44857, 0.037353), (105.752856, 0.029829), (106.065106, 0.292923), (107.049217, 0.333358), (107.085592, 8.079907), (108.080758, 0.52074), (108.08884, 0.451776), (108.700575, 0.038163), (109.064803, 0.863603), (109.101204, 2.863751), (110.060107, 0.407543), (110.096504, 0.085135), (110.953795, 0.050494), (111.026284, 0.030823), (111.044091, 0.22964), (111.080275, 0.085601), (111.751361, 0.039534), (112.075664, 1.403339), (112.786577, 0.035654), (113.05973, 0.154521), (114.729826, 0.039441), (115.246007, 0.035768), (116.107023, 2.041181), (116.963308, 0.030339), (116.985962, 0.81267), (117.06984, 0.139043), (117.994812, 0.031165), (118.065158, 0.37067), (118.943243, 0.104592), (119.060392, 0.282266), (119.080712, 0.033141), (119.085535, 1.276521), (119.950778, 0.02773), (120.080813, 0.221254), (121.064763, 1.542805), (121.101208, 2.106112), (122.096493, 0.127629), (123.080347, 0.236421), (123.116757, 0.611393), (124.111859, 0.065529), (125.05968, 0.032304), (125.095991, 0.131281), (126.128133, 0.038713), (126.804892, 0.023787), (126.948502, 0.294544), (127.075849, 0.032105), (127.956367, 0.153495), (128.963886, 0.436972), (129.018056, 0.079586), (130.06484, 0.029887), (130.697476, 0.038527), (131.060344, 1.326016), (131.08546, 1.178094), (132.080985, 0.212448), (132.08901, 0.03098), (132.339326, 0.037497), (132.630182, 0.037235), (132.9583, 0.045676), (133.075955, 0.075025), (133.085823, 0.134714), (133.101149, 2.200282), (134.096305, 0.684608), (134.956078, 0.269735), (134.978676, 0.041227), (134.996293, 0.475578), (135.055109, 0.336107), (135.080355, 0.553512), (135.116751, 4.980805), (135.487554, 0.038865), (136.112024, 0.47182), (136.12006, 0.244165), (137.059988, 0.035843), (137.096084, 0.258256), (138.091633, 0.046607), (138.127919, 0.031402), (138.708192, 0.037167), (139.074974, 0.025516), (139.111689, 0.03519), (139.233295, 0.032204), (139.960429, 0.030096), (141.621477, 0.035134), (142.131519, 0.029821), (142.159239, 0.431226), (144.639136, 0.031981), (144.72872, 0.030937), (144.958689, 0.228325), (145.101152, 0.492818), (145.835332, 0.037351), (145.966477, 1.210084), (146.096332, 0.781291), (146.956868, 0.07441), (146.974373, 1.607401), (147.033888, 0.029964), (147.080516, 0.708432), (147.116863, 0.780681), (147.974525, 0.033987), (148.075924, 0.091135), (148.106305, 0.031343), (148.111967, 2.248421), (148.955728, 0.756894), (148.971877, 0.860976), (149.089321, 0.047808), (149.096112, 3.373073), (149.132249, 0.036912), (149.954037, 0.21082), (150.091615, 0.279769), (150.098489, 0.040041), (150.127798, 1.296157), (150.147834, 0.039385), (150.951012, 11.126498), (150.969013, 0.078613), (151.075763, 0.034428), (151.111665, 1.56834), (152.106883, 0.07693), (152.143406, 4.027518), (152.951697, 0.615911), (153.069985, 0.319302), (154.122564, 0.968518), (155.085646, 0.033522), (157.100997, 0.063076), (158.096216, 0.227219), (158.974347, 0.040294), (159.080361, 0.163243), (159.091641, 0.045569), (159.117104, 0.123166), (159.982326, 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(133.088944, 0.335646), (133.10121, 18.272862), (134.060445, 0.104495), (134.096478, 2.313843), (134.104533, 2.339194), (134.956323, 0.66058), (134.973899, 1.104174), (134.995093, 2.51414), (135.043788, 0.346616), (135.08045, 2.945827), (135.116851, 10.586957), (136.075604, 0.223855), (136.112083, 0.462294), (136.120214, 1.327261), (136.953461, 0.125987), (136.989549, 0.113604), (137.015515, 0.133373), (137.059772, 0.263929), (137.096222, 1.321634), (137.132309, 0.100264), (137.984964, 0.248915), (138.091382, 0.111514), (138.127493, 0.312327), (138.261151, 0.089251), (138.951125, 0.356485), (138.984217, 1.114269), (139.111884, 3.548299), (140.963415, 0.111026), (140.984391, 1.863252), (141.0699, 3.158209), (141.98034, 0.105289), (142.077879, 2.550908), (142.979515, 0.254145), (143.000076, 0.490722), (143.085733, 7.697473), (143.972146, 2.062138), (143.995481, 0.697331), (144.080781, 1.083196), (144.094013, 0.21188), (144.95863, 0.418518), (144.979864, 0.830795), (144.994657, 2.097868), (145.064831, 1.952005), (145.075736, 0.176272), (145.101285, 11.613562), (145.990332, 0.111321), (146.060585, 0.100686), (146.084095, 0.105922), (146.096354, 2.584243), (146.104343, 1.550186), (146.974427, 13.616697), (146.995392, 0.127287), (147.080423, 3.872109), (147.091449, 0.11544), (147.104439, 0.623898), (147.116847, 10.937467), (147.974475, 0.301754), (147.990166, 0.104381), (148.076873, 0.149412), (148.112151, 2.079602), (148.120021, 1.145434), (148.972004, 1.216027), (148.989769, 0.734741), (149.01075, 0.187299), (149.059657, 1.083992), (149.096171, 3.007862), (149.132225, 0.32392), (150.09126, 0.246767), (150.127743, 1.549494), (150.951147, 3.565281), (150.968819, 3.558744), (150.983928, 0.108372), (151.019909, 0.129947), (151.030692, 0.116924), (151.07525, 0.153493), (151.111625, 0.454079), (152.143384, 0.912867), (152.89688, 13.096286), (152.966756, 0.42681), (153.028106, 0.408493), (153.053833, 0.09789), (153.070141, 0.0992), (153.126626, 0.11415), (154.979175, 0.290027), (155.000167, 1.928561), (155.061036, 0.106378), (155.085503, 4.072743), (155.961499, 0.105251), (155.99544, 16.444186), (156.080879, 0.811013), (156.093411, 0.765812), (156.995153, 0.275988), (157.064861, 0.500764), (157.088693, 0.993863), (157.101396, 5.899797), (157.990717, 4.04554), (158.011156, 4.726094), (158.072837, 0.263452), (158.096717, 1.214735), (158.104103, 0.450295), (158.973798, 0.091612), (158.995178, 0.233594), (159.080402, 2.008376), (159.091578, 0.316619), (159.116942, 6.864677), (159.990276, 0.761503), (160.006221, 0.352458), (160.112532, 0.247425), (160.120057, 0.720006), (160.989863, 0.212582), (161.059677, 0.209934), (161.096047, 2.033622), (161.132278, 2.800746), (161.982694, 6.329776), (162.12801, 0.507147), (162.96842, 0.118598), (163.075235, 0.417457), (164.000072, 0.215897), (164.143543, 1.085409), (165.046334, 0.093633), (165.070316, 0.3234), (166.015935, 0.206067), (166.122848, 0.881792), (167.000273, 17.529123), (167.085611, 0.528254), (167.920334, 12.823089), (167.995242, 0.175031), (168.008295, 0.28305), (168.080767, 0.138872), (168.092967, 0.228159), (168.138464, 1.204829), (168.961569, 1.022432), (168.979228, 0.213376), (168.995416, 4.939673), (169.015746, 0.396011), (169.101308, 3.444199), (170.011173, 1.392844), (170.096459, 0.126486), (170.103952, 0.109063), (170.907489, 33.175408), (170.974371, 0.096686), (171.010321, 0.165919), (171.079997, 0.63296), (171.091402, 0.113751), (171.116823, 2.782828), (172.006542, 0.141195), (172.026638, 0.367884), (172.07558, 0.143303), (172.112274, 0.258296), (172.989494, 0.266315), (173.09613, 2.172003), (173.107347, 0.436806), (173.132536, 2.889161), (174.005978, 1.224769), (174.091272, 0.124397), (174.115367, 0.128339), (174.127757, 0.245265), (174.692258, 0.094503), (174.989902, 0.543138), (175.075431, 0.124722), (175.112146, 0.407762), (175.123007, 2.321486), (175.147941, 0.191343), (175.999326, 0.123366), (176.117102, 0.099567), (176.143234, 0.121966), (176.999434, 0.106755), (177.090559, 0.375325), (177.991393, 0.09756), (178.964068, 0.276863), (179.994329, 2.586612), (180.138757, 0.107593), (180.888089, 2.920238), (181.015772, 4.04245), (181.101026, 0.237964), (181.141838, 0.368603), (182.011158, 5.169884), (182.109213, 0.210167), (182.145588, 0.17046), (182.154011, 3.186803), (183.011187, 0.401812), (183.091648, 0.623213), (183.103259, 0.096739), (183.116802, 2.765907), (183.15672, 0.122763), (183.99076, 0.105868), (184.006616, 0.473635), (184.026813, 0.401841), (184.11185, 0.487718), (184.120606, 0.124408), (184.922924, 0.107837), (184.931657, 0.101309), (184.98839, 0.137635), (185.010658, 3.728472), (185.070549, 0.098706), (185.096164, 0.851461), (185.132303, 0.984122), (185.930975, 37.29608), (186.927038, 0.114151), (186.990037, 0.465056), (187.005403, 3.952355), (187.11208, 0.431118), (187.124183, 0.109875), (187.147903, 0.83029), (188.020915, 0.111126), (188.143316, 0.864404), (188.917874, 8.724636), (188.959485, 0.102288), (189.005439, 0.131158), (189.020354, 0.107643), (189.129012, 0.136471), (189.138701, 1.208432), (190.016908, 0.113453), (191.000258, 0.226797), (191.036691, 0.766739), (192.994816, 0.611515), (193.015835, 1.444748), (194.023713, 0.102703), (195.011234, 0.110918), (195.065146, 0.322745), (197.132454, 0.859439), (198.005929, 1.354219), (198.1272, 0.137301), (198.898955, 0.296323), (198.928448, 0.312649), (199.147966, 0.106705), (199.946562, 0.800311), (200.000878, 0.10352), (201.12769, 0.712431), (201.163931, 0.119888), (202.01616, 0.551932), (203.179321, 1.12364), (203.881268, 0.102954), (203.941483, 6.405135), (203.993288, 1.597696), (204.031901, 1.114424), (204.888309, 0.172409), (205.015772, 3.157727), (206.047228, 2.344537), (207.011343, 0.136765), (207.03132, 3.50742), (207.285027, 0.100064), (209.107451, 0.230733), (209.876055, 0.110995), (210.042436, 0.212772), (210.091433, 0.549021), (210.128041, 0.118508), (211.124041, 0.103697), (211.148344, 0.143054), (215.179248, 0.58072), (218.153564, 0.188549), (219.515967, 0.931828), (219.523477, 0.547152), (219.876132, 0.138647), (220.026279, 0.236439), (220.903418, 0.57687), (222.042342, 0.66776), (222.89867, 15.392289), (223.026331, 0.584324), (223.122851, 0.261253), (223.900493, 0.382544), (224.130979, 0.216525), (224.899144, 0.344327), (225.042245, 0.246616), (225.138583, 0.159355), (226.122518, 0.104954), (226.133516, 0.170975), (228.138133, 0.644085), (229.133861, 0.120332), (229.895898, 2.614857), (236.915194, 0.128185), (237.92192, 0.232412), (238.914215, 0.593817), (240.909319, 20.245426), (241.910379, 0.509503), (242.909629, 1.697314), (243.907537, 0.332385), (246.031011, 0.097384), (247.906216, 1.909945), (254.484608, 0.102846), (255.896721, 0.092948), (257.895161, 0.100681), (263.154393, 0.393203), (265.135738, 0.090299), (265.17002, 0.109518), (276.010894, 0.085347), (279.088579, 0.751326), (279.896678, 0.776527), (283.201157, 0.104992), (285.017043, 0.10494), (291.185336, 0.362491), (293.246967, 0.109458), (297.907381, 0.37363), (302.247702, 0.13153), (305.16424, 0.836033), (305.201131, 0.236338), (306.149024, 2.915286), (307.083557, 3.539459), (307.154374, 0.191541), (308.085895, 0.096849), (308.988527, 0.100358), (311.560337, 0.149757), (312.568948, 0.092354), (314.084382, 0.172315), (321.196464, 0.443065), (321.232774, 0.304963), (323.211838, 0.557171), (324.231763, 0.793768), (330.454179, 0.105568), (334.042913, 0.097028), (335.757651, 0.098144)]"
1518,mona_2325,476,CC1(CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O)C,[M + H]+,Orbitrap (LCMS),P,,,305.1747131347656,"[(255.08, 3.5957210845728436), (263.01, 7.429025854382932), (271.08, 14.053647080972079), (287.08, 16.137032470061463), (297.1, 36.01110782397102), (315.11, 44.02152956866946)]"
1519,mona_2325,476,CC1(CC2C1CCC(=O)C(CCC2=C)C3CC(=O)OC3=O)C,[M + H]+,Orbitrap (LCMS),P,,,305.1747131347656,"[(149.29, 2.654881), (170.12, 1.336006), (187.03, 2.595757), (192.77, 4.912), (209.05, 3.567215), (211.95, 4.13957), (222.13, 1.858512), (231.29, 2.458895), (237.1, 4.808156), (243.97, 1.898953), (255.89, 5.836709), (258.05, 4.161985), (261.98, 7.247276), (263.83, 57.336635), (268.96, 5.947999), (273.08, 4.42863), (278.07, 5.327557), (280.96, 14.582084), (281.87, 8.811546), (287.08, 10.464748), (293.97, 3.18598), (297.09, 7.957492), (299.12, 34.710201), (306.12, 12.823657), (310.8, 8.060228), (315.11, 28.547641), (320.8, 5.247405), (326.16, 100.0), (342.93, 3.391293)]"
1653,mona_602,506,COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O,[M + H]+,Unknown (LCMS),P,35.0,,227.070173,"[(66.83, 0.433043), (80.85, 0.53785), (82.98, 0.496926), (84.87, 0.388868), (94.87, 1.546701), (108.83, 0.643385), (108.97, 0.873257), (124.98, 0.900369), (127.02, 0.506489), (132.94, 0.448086), (134.83, 0.513282), (135.08, 0.532391), (137.83, 0.363321), (139.0, 0.359029), (140.95, 0.538902), (142.75, 0.482108), (142.92, 0.630837), (143.17, 0.737957), (147.03, 0.7242), (148.9, 4.701802), (150.92, 1.283457), (152.58, 0.458357), (152.92, 0.659179), (155.01, 0.700402), (156.01, 0.422397), (157.0, 1.639893), (158.94, 0.674314), (160.89, 0.680213), (162.85, 1.579274), (164.96, 1.363182), (166.93, 1.167693), (167.85, 0.358323), (169.08, 0.960998), (171.07, 9.136226), (172.95, 0.627699), (178.75, 0.655435), (179.0, 1.089518), (180.18, 0.384327), (181.0, 2.281117), (182.98, 1.184545), (184.0, 17.637202), (185.01, 4.411129), (186.0, 0.46265), (187.05, 0.421544), (187.58, 0.492843), (187.92, 0.931604), (188.6, 7.118981), (190.92, 0.385275), (193.17, 0.495601), (194.08, 0.522986), (194.94, 7.397547), (196.04, 1.603994), (197.04, 21.5827), (198.05, 49.561817), (199.02, 63.246679), (200.04, 1.97826), (206.77, 0.426461), (208.98, 14.591934), (210.17, 21.609417), (210.92, 2.53256), (212.04, 71.234435), (213.04, 29.900442), (215.0, 0.382007), (217.95, 2.432046), (218.42, 0.474728), (219.11, 1.226851), (219.5, 1.282508), (219.75, 0.848213), (221.42, 0.35691), (225.97, 0.454724), (227.05, 13.749425), (228.09, 2.087312), (235.37, 0.471633), (235.67, 0.487339)]"
1654,mona_602,506,COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O,[M + H]+,Unknown (LCMS),P,,,227.070173,"[(50.147354, 0.008438), (51.209227, 0.008929), (52.422357, 0.010448), (52.538464, 0.009427), (54.318851, 0.009589), (54.807171, 0.008526), (55.018575, 0.021776), (55.054993, 0.735317), (55.066518, 0.010694), (56.113776, 0.007782), (56.27273, 0.015985), (56.892823, 0.011229), (57.03412, 0.007894), (57.070611, 0.043349), (58.586925, 0.007969), (59.024424, 0.009027), (59.584409, 0.010206), (60.034938, 0.010375), (60.081486, 0.176867), (61.011382, 7.371644), (61.013303, 0.05842), (62.010816, 0.065463), (62.014715, 0.371947), (62.982461, 0.019222), (63.007164, 0.898905), (64.015136, 0.017129), (64.353708, 0.018163), (65.882849, 0.0084), (67.054937, 1.227044), (68.158125, 0.00889), (68.84337, 0.00946), (69.070554, 1.054514), (69.859771, 0.01641), (70.064021, 0.01258), (70.941165, 0.008744), (70.981021, 0.008228), (71.049791, 0.193072), (71.086074, 0.050275), (73.172459, 0.007867), (76.27164, 0.012285), (76.657526, 0.009628), (77.271386, 0.008396), (77.499376, 0.011989), (78.414005, 0.011387), (79.021666, 0.014906), (79.054806, 0.14555), (80.278255, 0.010229), (80.823097, 0.01352), (80.948549, 0.008548), (81.070491, 2.265618), (81.834001, 0.008783), (82.074, 0.011996), (83.049552, 0.011826), (83.086135, 2.335622), (83.918427, 0.008789), (84.089334, 0.022451), (84.225213, 0.010918), (84.286168, 0.008228), (84.506703, 0.008763), (85.065318, 0.253966), (85.323925, 0.010599), (86.06054, 0.020948), (87.243893, 0.01265), (89.328432, 0.010338), (90.948172, 0.009003), (91.054685, 0.089113), (92.101402, 0.009703), (92.546229, 0.008612), (93.070303, 0.600079), (93.808607, 0.008427), (94.509524, 0.016479), (95.086008, 4.692823), (96.067768, 0.011205), (96.089291, 0.077029), (97.065147, 0.433898), (97.101616, 1.382434), (99.08078, 0.112717), (100.07599, 0.051001), (100.112366, 0.01419), (100.487509, 0.01012), (101.003603, 0.029225), (102.627062, 0.008198), (103.636409, 0.011088), (104.930685, 0.088404), (105.070248, 0.127379), (107.062386, 0.00966), (107.08589, 0.568865), (107.858426, 0.009521), (107.92226, 0.008879), (109.097375, 0.041689), (109.101462, 2.956853), (110.104962, 0.029417), (111.080661, 0.474275), (111.117074, 0.116417), (111.201334, 0.010325), (112.476425, 0.009295), (115.075902, 0.009946), (115.30234, 0.018313), (117.917248, 0.012491), (119.085665, 0.554768), (121.101296, 0.388414), (121.998867, 0.011176), (122.941077, 0.725674), (123.0805, 0.119834), (123.116924, 0.480612), (123.514059, 0.014341), (124.112157, 0.019307), (124.936472, 0.079601), (125.09616, 0.104257), (127.52787, 0.010113), (131.085458, 0.024793), (131.715892, 0.009091), (132.958384, 0.02173), (133.101229, 0.747571), (133.574248, 0.011095), (134.919629, 0.024294), (134.940914, 0.011181), (134.956247, 0.025177), (134.978562, 0.026163), (135.116813, 0.209077), (135.527927, 0.013379), (135.92788, 0.027977), (135.949112, 0.012678), (135.96649, 0.036509), (136.956521, 0.324004), (137.095953, 0.26375), (138.336709, 0.011341), (138.951862, 0.028157), (140.679263, 0.009621), (140.951622, 0.013781), (147.116614, 0.401154), (148.955705, 0.085615), (148.971717, 0.65036), (149.132568, 0.237747), (149.97501, 0.310079), (150.805091, 0.00875), (150.951049, 1.582448), (150.967277, 0.545306), (150.972368, 0.585837), (151.111747, 0.079306), (151.147894, 0.304232), (151.970288, 0.077673), (152.951455, 1.815042), (152.967958, 0.316841), (152.989147, 0.022023), (153.959262, 1.080329), (153.966137, 0.020371), (153.997158, 0.010788), (154.946707, 0.485205), (155.406144, 0.008676), (155.95467, 0.207452), (156.108779, 0.009148), (161.269298, 0.010148), (163.148032, 0.398054), (164.951595, 0.614021), (165.163593, 0.026678), (165.93812, 0.193672), (166.946947, 0.06818), (166.966494, 0.008429), (166.982333, 0.05393), (167.953565, 0.050886), (167.983651, 0.036913), (168.9171, 0.184803), (168.961576, 0.60236), (168.98295, 1.482361), (169.033315, 0.035257), (169.106065, 0.011718), (170.779422, 0.017753), (170.962038, 0.460449), (170.978124, 0.465028), (172.019503, 0.030178), (172.957504, 0.02744), (173.132674, 0.119201), (175.148074, 1.633052), (176.151766, 0.016056), (177.164872, 0.01318), (178.978407, 0.010435), (180.174533, 0.588284), (181.02447, 0.027547), (181.037171, 0.009673), (181.158452, 0.011459), (181.178542, 0.010386), (182.518124, 0.091759), (182.962325, 0.748488), (182.977888, 0.010145), (183.948754, 0.070345), (184.051827, 0.627887), (184.957576, 0.163651), (185.949058, 0.070933), (185.964366, 0.099574), (186.927665, 0.582118), (190.029619, 1.387927), (190.531304, 0.178878), (191.523288, 0.335157), (192.961618, 0.167917), (193.158738, 0.442868), (193.964212, 0.936108), (194.105961, 0.010925), (194.115136, 1.119872), (194.962794, 2.320842), (195.118314, 0.049797), (195.959173, 0.010888), (196.46895, 0.010253), (196.957497, 0.623194), (197.059741, 0.030308), (197.947221, 0.033447), (199.035036, 0.956506), (199.536572, 0.071166), (210.185166, 0.730441), (210.972477, 0.055492), (211.169329, 0.016985), (211.189073, 0.013775), (211.97446, 0.628636), (212.046714, 1.646707), (212.972727, 3.933265), (213.050032, 0.147707), (213.973553, 0.039376), (214.96784, 1.077131), (215.813581, 0.010656), (217.009591, 0.200479), (217.021699, 0.12097), (218.9173, 0.011435), (225.054814, 0.147087), (226.061766, 0.12768), (226.085994, 0.06443), (226.140197, 0.051364), (226.180071, 0.359071), (227.070088, 100.0), (228.07335, 14.588914), (228.195686, 0.01274), (228.23257, 0.641392), (228.268414, 11.399183), (229.075581, 0.627644), (229.140743, 0.502441), (229.271666, 0.421635), (230.983791, 0.010347)]"
1655,mona_602,506,COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O,[M + H]+,Unknown (LCMS),P,,,227.070173,"[(50.089174, 0.032204), (50.554096, 0.041443), (50.782072, 0.019032), (51.771882, 0.020522), (52.596836, 0.038904), (53.866797, 0.038587), (55.018503, 0.022787), (55.055004, 1.894282), (56.050255, 0.038034), (56.965526, 0.039787), (57.034275, 0.029299), (57.070611, 0.821921), (58.542872, 0.020209), (58.910825, 0.019982), (58.966474, 0.039314), (59.726737, 0.021723), (60.012033, 0.020275), (60.081514, 1.602074), (61.011388, 8.456321), (62.014705, 0.306333), (62.198231, 0.020041), (63.007156, 1.086133), (65.870703, 0.024848), (66.127498, 0.021402), (66.244646, 0.042904), (66.329579, 0.025506), (67.054941, 2.720269), (68.60864, 0.021825), (69.063131, 0.032514), (69.070578, 1.868939), (69.916579, 0.024891), (70.066062, 0.029966), (71.049703, 0.054398), (71.086142, 0.245868), (73.735934, 0.033139), (74.10305, 0.020273), (78.135415, 0.026445), (79.05479, 0.330949), (81.070494, 3.675698), (81.262833, 0.025599), (82.844127, 0.031549), (83.08613, 2.603418), (83.135637, 0.038868), (84.889115, 0.023251), (85.065314, 0.150058), (85.167943, 0.027137), (85.568187, 0.023286), (86.031438, 0.023618), (86.060661, 0.027248), (86.183438, 0.025296), (88.170382, 0.039427), (88.442725, 0.032087), (89.035181, 0.039534), (90.893262, 0.018384), (90.947789, 0.029621), (91.054608, 0.108413), (93.070284, 0.852463), (93.226401, 0.017439), (94.561457, 0.020876), (95.086023, 6.709738), (96.089094, 0.059425), (96.977872, 0.021088), (97.065167, 0.358397), (97.101608, 1.349617), (97.618057, 0.022384), (99.080642, 0.059031), (99.790326, 0.01902), (100.112706, 0.031063), (100.699496, 0.023464), (103.323433, 0.037017), (104.281251, 0.027663), (104.930784, 0.245567), (105.070128, 0.113147), (106.308747, 0.025093), (106.501515, 0.02569), (107.085756, 0.536301), (108.493512, 0.026091), (109.101474, 3.095484), (111.08069, 0.065703), (114.606092, 0.044572), (115.702436, 0.021829), (116.005668, 0.023353), (116.398981, 0.024377), (117.04679, 0.022372), (119.085766, 0.446454), (120.940231, 0.022783), (121.101379, 0.2522), (122.941039, 1.501502), (123.116938, 0.24764), (124.936452, 0.163244), (125.10882, 0.038219), (131.085887, 0.025024), (132.958157, 0.026102), (133.101097, 0.479021), (133.403342, 0.037331), (134.919815, 0.124678), (134.940629, 0.08234), (134.958479, 0.184481), (135.927575, 0.10386), (135.966543, 0.059317), (136.956692, 0.117108), (137.095916, 0.02837), (137.504892, 0.025067), (137.927907, 0.02361), (139.137015, 0.025693), (139.755382, 0.029498), (146.467201, 0.032069), (147.11683, 0.150774), (148.97172, 0.842546), (149.486371, 0.030388), (149.552064, 0.020504), (149.974637, 0.564854), (150.951099, 1.250737), (150.967116, 1.175157), (150.973107, 0.199092), (151.970202, 0.033349), (152.95145, 3.501641), (152.968842, 0.715159), (153.959276, 4.358334), (154.401833, 0.01968), (154.832192, 0.019383), (154.946811, 0.839162), (155.954619, 0.88001), (160.027642, 0.076065), (163.147909, 0.092979), (164.004385, 0.021843), (164.270384, 0.022538), (164.951279, 0.025401), (166.499052, 0.028861), (166.981855, 0.018741), (167.984986, 0.060395), (168.786416, 0.032764), (168.917537, 0.064108), (168.96156, 0.190317), (168.982852, 1.238383), (169.033259, 0.721155), (169.535189, 0.038701), (170.961946, 0.719747), (170.97837, 0.200045), (172.190772, 0.031688), (172.957786, 0.034465), (175.148257, 0.331955), (175.161506, 0.018586), (178.038029, 0.081835), (180.174509, 0.171482), (182.518059, 0.175701), (182.697867, 0.039102), (182.962593, 0.173965), (183.019915, 0.020695), (184.051842, 9.401041), (184.704, 0.029368), (185.055079, 1.14212), (185.949118, 0.440019), (186.927549, 0.49846), (190.029726, 0.241433), (190.53216, 0.0401), (191.523129, 0.446812), (191.965752, 0.03191), (193.007943, 0.020906), (193.081247, 0.021325), (193.964119, 0.086941), (194.114909, 0.186956), (194.961821, 0.41582), (196.198877, 0.018947), (196.957868, 0.043036), (197.059542, 0.188462), (199.034787, 0.097024), (199.075454, 0.170552), (204.03219, 0.030784), (206.821, 0.022082), (209.174998, 0.02691), (210.185188, 0.153334), (212.046679, 10.628527), (212.972302, 1.044806), (213.050041, 1.358358), (214.967885, 0.108185), (215.539401, 0.025507), (217.012621, 0.51705), (220.338221, 0.026206), (225.055544, 0.024652), (226.086459, 0.060476), (226.137241, 0.029352), (227.070084, 100.0), (228.073362, 14.33157), (228.232219, 0.353388), (228.268457, 10.866935), (229.075738, 0.299643), (229.141517, 0.107135), (229.271735, 0.260337), (236.753874, 0.042676), (245.282376, 0.026813)]"
1656,mona_602,506,COC1=CC2=C(C=C1)OC3=CC=CC=C3C2=O,[M + H]+,Unknown (LCMS),P,,,227.070173,"[(50.109735, 0.036034), (50.175155, 0.027487), (52.432774, 0.041539), (54.651603, 0.049003), (54.733477, 0.031253), (55.018554, 0.06379), (55.054986, 5.18911), (55.471333, 0.026566), (55.935207, 0.129199), (56.396693, 0.020898), (56.963462, 0.035985), (56.96551, 0.365987), (57.034036, 0.043255), (57.070626, 2.05413), (57.935566, 1.862596), (58.065852, 0.151569), (58.169288, 0.021407), (59.691264, 0.028238), (59.930955, 0.144715), (60.079805, 0.056258), (60.081509, 4.648687), (60.549883, 0.059609), (61.011377, 4.720083), (61.834219, 0.024838), (62.01082, 0.028469), (62.014732, 0.12575), (62.019094, 0.026243), (63.007166, 0.409665), (63.435169, 0.021142), (63.731148, 0.027107), (63.764959, 0.027049), (63.865841, 0.036444), (64.537346, 0.03052), (65.566431, 0.044832), (66.74201, 0.031788), (66.925558, 0.029036), (67.054926, 5.899703), (67.302218, 0.02562), (68.31587, 0.030993), (69.070581, 2.190367), (69.288433, 0.025882), (70.031912, 0.029474), (70.944423, 0.027889), (70.958517, 1.596813), (70.981047, 0.054315), (71.049825, 0.048198), (71.0862, 0.474969), (71.620721, 0.021018), (71.958994, 0.089127), (72.937786, 1.20079), (72.958962, 0.1521), (73.270988, 0.028188), (73.375147, 0.024847), (74.00281, 0.021277), (75.896225, 0.060573), (75.946028, 1.449589), (77.114689, 0.031593), (78.237186, 0.03016), (78.263891, 0.048527), (79.054802, 1.081343), (79.59337, 0.031328), (81.070496, 4.80915), (81.082017, 0.023279), (82.893606, 0.044653), (83.086068, 1.612567), (83.470067, 0.023608), (83.896545, 0.043114), (84.931567, 0.061755), (85.06544, 0.067188), (85.101657, 0.031742), (87.907048, 0.023514), (88.398397, 0.051129), (88.968887, 0.053213), (90.948212, 0.458153), (91.054723, 0.303493), (91.728688, 0.029086), (92.227296, 0.025758), (92.613214, 0.04251), (92.893884, 0.025196), (93.070339, 0.942955), (93.09164, 0.023142), (93.711692, 0.047675), (93.956341, 0.362511), (94.216208, 0.045001), (95.049504, 0.078091), (95.085968, 5.602871), (96.563465, 0.050815), (97.0652, 0.118759), (97.10161, 0.211085), (97.229325, 0.043707), (98.284416, 0.024587), (100.190764, 0.044467), (100.513512, 0.046085), (102.915076, 0.156154), (103.051045, 0.022171), (103.273982, 0.033595), (103.305587, 0.049889), (103.740267, 0.045969), (103.847215, 0.02377), (104.930715, 0.428332), (105.070158, 0.193066), (107.085748, 0.281034), (107.889774, 0.053429), (108.549443, 0.051293), (109.101422, 1.374676), (111.080719, 0.025705), (113.67755, 0.029854), (116.909157, 0.038329), (119.08565, 0.069165), (119.150782, 0.03133), (120.940682, 0.395567), (121.02844, 0.095731), (121.101142, 0.053885), (122.941062, 1.810631), (122.945555, 0.04031), (124.508405, 0.040734), (124.936555, 0.196723), (128.062217, 0.599723), (129.671721, 0.055887), (131.23728, 0.03739), (132.958208, 0.998795), (133.146269, 0.02709), (133.961939, 0.049755), (134.49772, 0.026337), (134.787859, 0.02461), (134.919879, 0.087797), (134.958554, 0.613233), (135.927405, 0.185599), (135.943892, 0.049305), (135.966397, 0.319678), (137.928014, 1.69442), (138.935785, 0.077625), (138.951636, 0.037624), (139.054152, 0.193994), (139.923418, 0.140597), (140.235609, 0.0351), (142.734344, 0.026824), (143.984733, 0.029988), (144.986353, 0.0521), (148.971763, 0.080953), (149.265721, 0.028721), (149.885694, 0.033986), (149.973932, 0.074099), (150.951135, 0.118633), (150.968338, 1.42008), (152.95157, 1.838186), (152.969152, 1.958639), (153.020341, 0.179666), (153.938007, 0.080692), (153.959201, 10.083753), (153.965861, 0.08975), (154.946938, 0.226644), (154.964041, 0.164247), (155.048959, 0.033527), (155.329448, 0.033792), (155.954671, 2.174808), (156.056858, 1.030619), (156.370769, 0.032841), (157.367656, 0.050272), (158.113235, 0.025706), (158.820115, 0.030869), (162.025486, 0.786827), (162.526651, 0.061368), (168.057367, 0.073591), (169.033152, 1.411633), (169.534186, 0.026015), (170.962274, 0.141944), (170.979217, 0.038248), (171.080526, 0.143822), (171.9039, 0.102426), (172.257866, 0.032776), (173.177073, 0.047344), (174.148826, 0.030996), (178.539157, 0.024645), (180.127692, 0.034138), (181.065789, 0.046277), (183.044062, 0.344608), (183.544583, 0.032783), (184.051872, 100.0), (185.055138, 12.397594), (185.949075, 1.35904), (186.05753, 0.109537), (186.927817, 0.08066), (187.944587, 0.098224), (188.873093, 0.031786), (195.043967, 0.16437), (196.051866, 0.210625), (197.059671, 1.221746), (199.075484, 0.510117), (203.618046, 0.027785), (208.561523, 0.030328), (209.026086, 0.03505), (212.046729, 18.913629), (212.058337, 0.36351), (213.050132, 2.319711), (215.05283, 0.041122), (217.812203, 0.032159), (219.796782, 0.05255), (219.809336, 0.079632), (219.821787, 0.327161), (220.876664, 0.024806), (225.054121, 0.057285), (227.070173, 31.589046), (228.073387, 4.749327), (228.268437, 1.4643), (228.859572, 0.033572), (234.933913, 0.03222), (235.423553, 0.024974), (237.497395, 0.026716), (237.57995, 0.028011), (237.683387, 0.035647)]"
1736,mona_2326,524,CC(=O)OC1CCC23C4CCC5(C(CCC5(C4CCC2(C1)O)OC3=O)C6=CC(=O)OC6)C,[M + H]+,Orbitrap (LCMS),P,,,445.2220764160156,"[(50.093358, 0.034176), (50.228819, 0.012471), (50.735783, 0.017208), (50.746406, 0.011348), (50.849603, 0.012601), (50.898267, 0.030844), (51.455811, 0.03395), (51.78331, 0.011622), (51.964665, 0.012016), (52.138434, 0.029749), (52.616945, 0.011823), (52.953607, 0.012062), (53.387648, 0.010709), (53.527999, 0.011121), (53.850963, 0.010212), (53.852635, 0.009742), (53.916016, 0.013421), (53.978158, 0.011652), (54.544654, 0.011333), (54.67659, 0.014589), (55.018152, 0.088055), (55.054526, 0.590117), (55.300327, 0.012056), (55.3606, 0.013088), (55.58641, 0.024766), (55.839457, 0.01059), (56.051263, 0.020766), (56.058072, 0.011084), (56.241002, 0.021608), (57.013364, 0.0226), (57.033773, 0.013862), (57.06042, 0.01229), (57.070136, 1.202646), (57.230658, 0.014282), (57.279097, 0.014211), (57.289504, 0.013153), (57.599199, 0.00986), (57.607819, 0.01282), 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0.169034), (277.915763, 0.152035), (278.869268, 0.163699), (279.139078, 0.219936), (281.912281, 0.794408), (282.918319, 0.357381), (284.153431, 0.369692), (287.03607, 0.22039), (287.21071, 0.172283), (288.057661, 0.445321), (288.921191, 14.201511), (290.239203, 0.193604), (290.339665, 0.164163), (291.327139, 0.179), (291.906292, 0.176581), (293.144953, 0.167005), (294.160572, 0.187179), (296.238825, 0.173856), (296.934109, 0.147561), (298.34753, 0.179865), (301.110353, 0.245901), (302.700656, 0.153998), (304.054193, 0.14619), (304.218705, 0.169485), (304.92757, 0.165487), (305.045916, 1.314212), (306.415496, 0.159962), (306.931909, 2.902929), (308.153749, 0.165737), (309.150609, 0.61732), (310.13749, 0.154819), (310.169795, 0.35022), (311.189899, 0.184221), (311.294753, 0.839098), (311.616026, 0.162582), (312.839323, 0.305664), (313.205121, 0.346244), (313.977192, 0.14914), (321.184025, 0.159822), (321.812817, 0.148132), (322.016795, 0.14996), (323.200818, 0.902959), (323.226176, 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(364.281411, 3.972817), (370.844948, 0.355297), (371.852335, 0.445441), (375.243441, 0.186287), (379.201589, 34.964903), (380.20391, 5.811595), (381.17497, 0.498053), (388.261056, 0.19412), (389.223097, 1.23574), (394.844596, 4.216684), (397.168341, 0.348354), (399.786307, 0.165527), (405.271086, 1.247878), (407.151844, 0.59797), (409.198322, 4.274232), (409.328699, 0.603556), (410.744894, 0.187509), (411.148139, 0.449906), (412.855029, 0.345776), (415.178367, 0.151702), (418.655979, 0.159361), (419.128972, 0.172412), (421.693588, 0.160557), (423.28158, 1.095606), (424.288963, 0.325673), (425.163095, 2.023768), (428.398753, 0.149741), (429.158758, 0.57516), (429.849377, 0.180464), (433.137065, 0.158247), (434.933325, 0.166004), (435.186783, 0.153536), (435.219503, 7.111994), (435.972358, 0.155904), (436.22453, 0.187281), (442.071108, 0.160439), (443.172951, 1.415657), (447.34217, 0.167629), (449.208559, 0.156137), (456.776722, 0.15959), (465.277012, 0.245469), (465.309239, 2.882886), (465.507647, 0.159037), (466.385278, 1.051689), (466.534608, 12.317119), (467.213141, 0.421077), (467.245834, 16.717251), (467.369476, 9.49171), (467.537719, 3.649051), (468.249836, 1.664569), (468.372364, 1.767381), (469.219119, 47.052552), (469.349585, 5.062018), (469.385459, 8.358899), (471.722669, 0.177358), (471.907516, 0.147015), (474.222782, 0.157965), (475.192478, 1.391241), (483.275642, 0.186613), (487.229722, 1.080517)]"
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(57.827378, 0.201961), (57.935088, 20.738949), (58.065405, 2.810891), (58.073486, 0.951346), (58.247676, 0.218529), (58.35912, 0.242873), (59.049328, 0.716894), (59.367664, 0.22702), (59.483659, 0.212007), (59.990462, 2.253458), (60.316908, 0.193313), (60.350751, 0.2127), (60.578908, 0.211206), (60.580568, 0.2535), (61.003542, 0.227994), (61.010885, 26.27521), (61.878385, 0.220628), (61.988291, 0.199815), (62.018692, 2.264785), (62.811359, 0.183782), (63.255135, 0.197287), (63.729303, 0.220276), (63.99796, 1.713475), (64.658122, 0.191605), (64.876413, 0.20958), (65.038788, 0.231265), (67.054378, 25.263669), (68.418243, 0.255878), (68.459767, 0.242864), (68.712443, 0.249884), (69.04484, 7.201804), (69.06996, 9.856904), (69.350872, 0.246292), (69.882113, 0.227727), (70.065189, 0.490683), (70.28019, 0.298732), (70.347329, 0.222835), (70.79161, 0.209318), (70.958008, 0.233346), (71.017111, 0.241862), (71.049201, 0.231398), (71.085572, 25.434929), (71.087919, 0.244005), (71.386328, 0.199838), (71.394071, 0.232806), (71.842855, 0.202397), (71.951898, 2.781442), (72.212758, 0.23712), (72.487043, 0.208604), (72.937258, 0.479466), (73.046873, 0.585602), (73.064857, 0.312616), (74.607016, 0.219081), (74.871693, 0.204715), (74.975367, 0.31225), (75.945431, 1.559802), (76.840591, 0.199191), (76.944087, 0.21165), (77.008345, 5.490983), (77.207499, 0.230644), (77.710721, 0.21761), (78.042572, 0.193439), (78.241416, 0.225594), (78.431205, 0.235019), (78.656938, 0.191274), (79.005924, 4.79608), (79.021235, 30.558256), (79.054263, 18.141952), (79.313856, 0.183839), (79.427381, 0.243012), (79.562904, 0.242829), (80.196833, 0.215043), (80.645629, 0.226983), (80.824092, 0.206515), (81.069933, 17.132754), (81.650429, 0.194414), (82.080764, 0.238237), (82.347699, 0.203895), (83.049173, 0.887731), (83.085567, 1.307394), (83.646893, 0.221989), (83.70843, 0.202729), (83.853378, 0.213763), (84.307871, 0.217639), (84.826407, 0.257419), (84.959685, 1.813067), (85.064892, 0.25728), (85.101176, 4.776008), (85.624539, 0.223124), (86.095915, 0.225442), (86.808987, 0.223474), (87.044121, 1.476463), (87.937205, 0.210207), (89.059734, 31.527778), (89.25084, 0.201312), (89.545955, 0.266025), (89.765569, 0.199208), (90.527926, 0.202017), (90.947665, 1.214769), (90.956311, 0.212847), (91.054308, 42.65731), (91.057324, 6.108701), (91.645847, 0.234081), (92.057437, 1.232255), (93.069887, 15.004653), (93.955901, 7.674019), (94.358037, 0.209369), (94.87469, 0.22914), (95.01886, 0.861322), (95.049128, 3.468089), (95.08556, 7.615405), (95.518061, 0.219489), (96.088828, 0.247474), (96.525611, 0.239451), (97.016515, 0.889594), (97.101098, 0.490737), (97.647907, 0.210595), (98.975356, 37.993605), (102.091616, 0.240155), (102.408849, 0.324159), (102.925402, 0.832569), (104.005404, 0.254793), (104.098909, 0.216685), (104.43272, 0.195229), (104.47034, 0.418641), (104.903516, 0.197572), (105.03352, 3.396042), (105.044588, 0.563302), (105.069955, 28.599063), (105.754485, 0.20402), (106.073207, 0.244394), (106.241955, 0.210413), (106.712371, 0.226391), (107.049096, 1.037079), (107.07534, 0.201699), (107.085585, 5.399134), (108.273311, 0.201845), (108.957596, 0.206688), (109.064744, 3.557607), (109.100815, 0.381236), (110.890203, 0.236038), (111.044243, 0.626537), (111.320121, 0.242036), (111.33909, 0.205151), (114.124737, 0.216809), (114.968562, 0.201904), (115.054306, 1.859122), (115.342734, 0.232212), (116.971481, 0.218284), (116.979535, 0.252355), (116.985658, 53.125168), (116.990445, 0.378662), (117.069881, 18.982224), (117.992372, 1.399627), (118.073246, 0.559186), (118.159475, 0.194509), (118.739701, 0.22323), (119.085538, 15.924727), (120.088854, 0.230674), (120.573957, 0.22246), (120.784587, 0.20723), (120.811245, 0.225536), (121.064868, 0.354541), (121.101397, 0.445207), (121.376241, 0.227955), (122.940945, 10.66364), (123.660038, 0.194805), (125.059756, 11.597095), (126.063102, 0.84227), (128.061963, 7.084685), (128.282111, 0.198757), (128.98466, 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0.467932), (144.088591, 1.272927), (144.547367, 0.191293), (145.015818, 4.170013), (145.101244, 22.54252), (145.45098, 0.216064), (146.104359, 1.070806), (146.974437, 1.224647), (146.995071, 2.533008), (147.116773, 3.711035), (149.010836, 5.082453), (149.096542, 0.203204), (150.688603, 0.213415), (150.950646, 0.324441), (150.968052, 0.223254), (152.608318, 0.223111), (152.95153, 36.357406), (152.989138, 1.176525), (153.007083, 2.115947), (153.020981, 2.36585), (153.053909, 0.198984), (153.069812, 1.23253), (153.95928, 100.0), (153.992547, 0.217552), (154.078015, 0.901173), (154.967015, 2.505644), (155.000333, 1.890653), (155.085534, 12.291316), (155.961542, 0.246771), (156.356823, 0.217237), (156.831123, 0.212389), (156.946383, 8.610408), (157.015905, 7.287084), (157.030774, 0.20283), (157.076056, 0.541792), (157.101161, 7.08575), (158.083787, 0.790128), (158.096279, 0.801601), (159.032826, 0.856063), (159.08046, 0.981364), (159.091627, 0.779814), (159.117022, 0.584641), (161.010767, 4.67704), (161.09539, 0.232878), (162.972096, 1.734632), (163.004757, 0.222269), (163.027514, 0.568592), (163.470521, 0.208319), (163.770574, 0.257322), (165.06986, 3.328072), (166.077997, 1.163264), (167.035878, 0.240774), (167.085355, 4.961752), (167.97502, 0.525431), (168.093652, 0.370612), (168.983072, 0.54032), (169.015918, 1.368379), (169.075665, 0.556494), (169.1012, 7.206699), (169.256688, 0.223007), (169.903836, 0.203327), (169.917681, 1.246024), (169.988191, 0.212664), (170.104406, 0.323432), (170.96202, 21.015497), (170.995903, 0.212576), (171.031785, 0.914718), (171.116633, 3.345179), (172.84634, 0.229586), (173.10737, 23.382844), (173.644253, 0.246334), (174.110594, 0.491414), (174.154519, 0.197688), (174.989985, 22.909394), (176.974521, 0.269374), (176.98787, 7.646907), (177.005864, 0.236055), (177.834395, 0.283933), (177.915159, 0.218247), (178.07726, 0.284306), (179.085241, 3.594453), (180.093446, 0.46717), (181.016173, 0.27471), (181.052144, 0.239993), (181.101194, 20.318629), (181.340439, 0.267121), (182.096209, 0.296749), (182.104568, 0.525952), (183.032503, 0.238785), (183.116831, 2.827009), (184.098572, 0.241876), (185.107323, 3.128741), (185.132396, 0.547486), (185.949138, 59.624926), (189.005587, 9.607513), (190.343142, 0.228644), (190.953487, 0.920308), (191.085439, 0.889472), (193.101042, 2.776747), (194.851734, 0.207191), (195.11718, 2.399216), (195.401707, 0.217707), (196.120789, 0.274246), (197.047431, 0.230266), (197.107722, 0.277216), (199.027891, 0.695402), (199.964819, 0.239934), (202.078321, 0.220797), (203.08542, 0.261707), (204.125283, 0.201877), (205.053591, 0.21933), (205.101109, 0.876905), (205.176614, 0.223307), (206.109066, 0.312321), (206.925897, 0.976463), (207.117126, 1.141244), (208.883926, 0.307839), (209.892636, 0.262456), (210.890146, 0.269264), (217.101045, 0.374969), (219.116822, 0.981711), (219.570999, 3.5459), (219.590706, 0.429848), (221.132102, 0.391701), (221.475541, 0.239155), (222.127259, 0.253099), (222.898756, 14.900448), (223.147837, 1.640568), (227.889295, 0.222851), (228.899923, 2.735027), (231.117034, 0.322164), (232.930454, 0.22213), (233.132211, 0.266456), (234.416261, 0.217467), (236.965858, 0.21286), (238.913109, 0.451524), (239.491868, 0.239155), (240.111078, 0.246591), (240.909224, 19.970656), (245.617245, 0.217629), (246.739094, 0.211203), (246.910618, 4.969516), (248.983, 1.250341), (249.137981, 0.259426), (250.13255, 0.213245), (250.395937, 0.205961), (250.988363, 0.203484), (252.726614, 0.22995), (255.738421, 0.210914), (259.148634, 0.290334), (260.526124, 0.216954), (262.236124, 0.242921), (264.480326, 0.211177), (265.939404, 0.253289), (266.034583, 0.208591), (266.099461, 0.273147), (268.163042, 0.201454), (270.588958, 0.22827), (270.910906, 4.590952), (271.318341, 0.228247), (279.185246, 0.455018), (283.047544, 0.220805), (287.035268, 3.259155), (287.139835, 0.205144), (287.831088, 0.512611), (288.921105, 12.296251), (294.395636, 0.218205), (296.434294, 0.234093), (302.817639, 0.620573), (303.025657, 0.221478), (305.046022, 11.125825), (306.047578, 0.238946), (306.931371, 1.454398), (308.014371, 0.218456), (308.279229, 0.193109), (309.655965, 0.253479), (311.19069, 0.304693), (311.830345, 1.865266), (311.95838, 0.217788), (312.83893, 7.160566), (321.812844, 0.211444), (322.343293, 0.216975), (326.817669, 1.855379), (327.825574, 1.971834), (328.833238, 0.42504), (329.842544, 0.464732), (331.200958, 0.292172), (335.211084, 0.318933), (335.371523, 0.223436), (335.794289, 0.248617), (335.831475, 0.719363), (336.83834, 0.331967), (339.710358, 0.198137), (342.06677, 0.240897), (342.833333, 0.321143), (344.828634, 10.566564), (345.264077, 0.266048), (346.189867, 0.228537), (348.611454, 0.219799), (351.205438, 0.615562), (353.841827, 5.025843), (358.566385, 0.448823), (361.190698, 1.487275), (361.279099, 0.763879), (362.282671, 0.455197), (363.279686, 4.450172), (364.281615, 0.465033), (369.838859, 0.225861), (370.359287, 0.217605), (374.91691, 0.215852), (379.20176, 12.732357), (380.205582, 1.520848), (383.660925, 0.284884), (386.508697, 0.235441), (395.680501, 0.212259), (399.730771, 0.20833), (404.054199, 0.272494), (424.405029, 0.238205), (437.403303, 0.21848), (443.606068, 0.21293), (447.347456, 0.241113), (475.771319, 0.239512), (475.83494, 0.248512), (494.73632, 0.21413)]"
1742,mona_2326,524,CC(=O)OC1CCC23C4CCC5(C(CCC5(C4CCC2(C1)O)OC3=O)C6=CC(=O)OC6)C,[M + H]+,Orbitrap (LCMS),P,,,445.2220764160156,"[(50.221578, 0.026391), (51.027649, 0.035916), (51.187327, 0.035452), (51.229425, 0.025346), (51.409649, 0.027084), (51.445688, 0.025222), (51.521839, 0.038971), (52.013187, 0.040527), (53.026136, 0.025368), (53.14237, 0.025365), (53.775306, 0.025574), (53.787794, 0.028576), (53.951098, 0.031999), (54.306, 0.034145), (54.358657, 0.029435), (54.381072, 0.025563), (54.771841, 0.027354), (54.894146, 0.035046), (55.054527, 0.760776), (55.21656, 0.032046), (55.593365, 0.028702), (56.877328, 0.028187), (56.943779, 0.029735), (56.965098, 0.134616), (57.070167, 6.905679), (57.253715, 0.031181), (57.586597, 0.031603), (57.677334, 0.030866), (58.065399, 0.382762), (58.091515, 0.039482), (59.049336, 0.227991), (59.153729, 0.024219), (59.863311, 0.037842), (60.466389, 0.0374), (60.97749, 0.030974), (61.010865, 0.999027), (61.259007, 0.026659), (61.486162, 0.036353), (62.01867, 0.421932), (62.869622, 0.027992), (62.904953, 0.029358), (63.068415, 0.02381), (63.997891, 0.831432), (64.118893, 0.030767), (64.473993, 0.02728), (64.593971, 0.026152), (64.609565, 0.025548), (64.635523, 0.030975), (65.79665, 0.030705), (66.013682, 0.034257), (67.05433, 1.099511), (67.409928, 0.037836), (67.716753, 0.028147), (68.341806, 0.03128), (68.414098, 0.025328), (68.632456, 0.039448), (68.638104, 0.030622), (68.749291, 0.024553), (69.044831, 3.974134), (69.069903, 1.165608), (69.422392, 0.027722), (69.988405, 0.026944), (70.065222, 0.037673), (71.085621, 6.61206), (71.65354, 0.027164), (71.664911, 0.029054), (71.957807, 0.028705), (72.088702, 0.039448), (73.064741, 0.596642), (73.192246, 0.031088), (74.220278, 0.025812), (74.256403, 0.027288), (74.887961, 0.031517), (75.489301, 0.044141), (75.930513, 0.026013), (77.006966, 0.03193), (77.035502, 0.032285), (78.483478, 0.031229), (78.746187, 0.026703), (79.021243, 25.137084), (79.05422, 0.385156), (79.973597, 0.0291), 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4.883549), (109.101193, 0.645622), (110.231471, 0.063714), (110.946916, 0.068148), (111.037874, 0.113518), (111.041601, 13.957237), (111.080779, 0.061739), (111.160655, 0.06481), (111.723556, 0.068026), (112.049391, 0.172937), (112.533887, 0.060318), (112.857567, 0.061348), (113.414603, 0.089444), (114.619346, 0.070751), (116.561575, 0.064063), (116.985938, 3.762215), (117.069868, 3.398478), (117.219709, 0.072392), (117.676936, 0.065748), (117.985744, 0.062501), (118.043048, 0.060593), (118.072849, 0.069633), (118.76742, 0.063921), (119.085524, 5.618727), (119.20435, 0.059413), (121.06475, 0.378725), (121.100991, 0.468981), (122.588527, 0.061495), (123.080232, 0.138708), (123.382845, 0.074904), (124.244426, 0.069005), (124.401786, 0.068601), (124.876937, 0.078396), (125.059801, 11.371735), (125.369906, 0.069299), (125.533637, 0.064755), (125.646362, 0.082266), (125.651373, 0.062162), (127.036619, 14.590221), (127.403441, 0.064613), (129.069784, 0.862912), (129.567802, 0.066642), 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(213.248106, 7.500523), (215.089058, 6.007027), (215.106687, 0.302262), (215.142999, 0.233371), (217.068345, 0.077315), (217.103008, 0.070738), (217.122352, 0.560145), (218.076212, 0.312071), (219.117193, 0.073141), (219.634264, 0.070172), (220.374384, 0.066139), (221.132697, 0.860999), (222.447005, 0.073536), (222.89858, 0.730378), (223.063385, 0.15964), (223.148135, 0.627893), (225.04291, 11.397421), (225.126636, 0.091818), (226.04365, 0.06875), (226.937238, 0.505182), (227.022475, 0.234881), (227.105398, 0.147995), (227.142843, 0.208091), (227.923828, 0.105166), (227.935147, 7.38996), (228.347972, 0.06198), (229.122499, 0.174994), (229.157979, 0.076707), (229.745615, 0.070676), (229.841555, 0.069268), (229.896502, 0.160837), (231.084852, 0.070636), (232.946055, 0.272127), (233.132688, 0.119801), (233.924377, 0.613445), (235.148032, 0.337022), (235.940308, 1.042093), (236.137085, 0.075711), (236.162362, 0.16995), (237.079522, 0.069112), (237.790602, 0.071951), (238.538365, 0.064025), (239.142708, 0.070442), (240.560877, 0.08006), (240.909184, 0.949785), (243.090446, 0.064917), (243.120498, 1.379596), (244.036879, 0.075576), (245.677291, 0.074933), (247.147864, 0.072736), (247.190884, 0.067462), (247.406126, 0.064325), (247.906597, 0.069136), (248.937594, 0.073766), (249.163083, 0.091777), (250.177866, 0.763467), (251.935166, 9.756159), (252.938111, 0.0663), (253.901991, 0.072433), (253.950531, 1.684772), (254.141724, 0.068781), (255.551111, 0.071419), (255.930459, 0.06322), (256.652914, 0.06612), (257.141689, 0.082035), (257.926284, 0.075382), (259.805268, 0.06884), (261.16338, 0.21949), (262.16783, 0.064795), (263.179677, 0.516927), (263.935532, 0.198059), (264.195089, 0.064282), (264.909116, 0.504893), (265.939497, 0.081388), (267.131633, 0.069941), (267.542088, 0.065764), (267.815795, 0.078914), (268.299977, 4.720809), (269.302965, 0.145985), (269.930421, 0.404872), (269.945671, 8.414316), (270.242438, 0.069877), (270.350977, 0.063378), (271.889137, 0.067903), (273.164065, 0.118591), (274.975041, 0.546376), (275.055304, 0.077508), (275.15346, 0.37387), (275.178978, 0.32976), (276.565598, 0.063101), (276.911726, 0.095369), (277.194939, 0.660048), (279.13852, 0.067837), (280.726127, 0.062591), (280.947636, 0.382937), (281.911969, 2.684232), (281.945553, 5.130104), (282.919219, 0.102695), (283.030272, 1.156259), (285.010014, 0.209752), (285.325251, 0.075926), (285.906584, 0.0751), (287.179302, 0.379844), (287.956288, 0.063552), (290.946765, 0.129407), (291.175415, 0.149939), (292.986277, 0.14276), (293.189672, 0.114311), (295.629668, 0.066854), (296.498446, 0.070506), (298.957121, 0.170785), (299.061682, 6.515081), (299.955901, 2.712599), (300.061653, 0.344313), (302.941076, 0.068298), (303.173726, 0.148574), (305.189437, 1.939334), (305.21588, 0.06785), (305.232465, 0.074429), (306.19691, 0.071508), (306.920132, 0.587779), (307.248639, 2.977118), (312.325928, 0.199477), (314.891339, 0.0785), (319.70041, 0.072375), (320.86669, 0.067119), (321.184423, 0.570473), (322.028342, 0.088526), (323.200113, 2.772097), (323.243051, 1.10291), (325.257807, 0.304901), (326.108527, 0.068785), (327.965349, 0.073087), (328.670991, 0.059496), (331.062162, 0.076919), (333.184614, 1.843479), (334.635304, 0.074894), (337.162044, 12.682943), (337.409586, 0.065512), (338.165365, 0.693587), (338.393141, 0.066786), (339.196924, 0.24064), (341.235283, 1.049667), (341.253954, 1.996181), (341.936074, 0.072544), (342.25512, 0.08649), (342.998084, 0.166946), (343.248881, 0.120196), (343.269313, 17.947823), (344.271834, 2.732594), (344.865058, 0.098449), (349.070466, 0.077047), (349.181491, 0.097932), (351.195278, 4.02957), (359.220824, 0.152376), (360.880952, 0.088584), (361.239474, 0.071934), (361.279832, 74.473715), (362.28207, 14.85863), (362.877259, 1.900337), (363.283598, 0.084046), (363.878118, 0.073872), (369.206478, 0.076695), (371.50906, 0.067751), (372.46951, 0.064683), (375.29493, 1.361759), (377.193501, 8.178074), (378.197813, 0.322795), (380.30397, 0.079595), (380.887987, 0.357504), (383.43949, 0.067396), (385.263157, 1.429944), (387.151057, 0.625091), (389.252493, 0.076032), (391.20829, 0.219403), (403.272858, 13.661644), (403.46516, 0.06743), (403.881322, 0.084501), (404.27506, 2.367311), (405.161753, 3.419177), (406.163718, 0.166639), (419.17697, 0.090538), (421.282945, 11.964693), (422.285121, 1.602408), (427.250455, 0.065129), (429.157177, 0.069461), (429.835489, 0.067462), (457.085092, 0.063013), (460.330483, 4.512482), (460.362636, 0.527132), (460.950556, 13.145234), (461.247935, 0.564714), (461.282972, 1.057947), (461.336612, 0.686595), (461.950394, 5.989912), (462.949638, 3.647269), (463.267182, 8.4933), (463.302509, 100.0), (463.946979, 0.202467), (464.216526, 0.0767), (464.271112, 1.28332), (464.305895, 16.80254), (478.961812, 8.750046), (479.96211, 3.59762), (480.959876, 2.137366), (481.958355, 0.254515), (482.797859, 0.072269)]"
1747,mona_2326,524,CC(=O)OC1CCC23C4CCC5(C(CCC5(C4CCC2(C1)O)OC3=O)C6=CC(=O)OC6)C,[M + H]+,Orbitrap (LCMS),P,,,445.2220764160156,"[(50.146287, 0.221538), (51.018989, 0.216173), (51.743717, 0.214833), (51.882541, 0.225304), (51.940302, 4.809158), (52.644206, 0.225683), (52.715247, 0.240923), (53.038955, 0.634673), (53.14011, 0.229688), (53.431679, 0.220062), (53.759639, 0.215138), (53.770903, 0.297974), (53.794626, 0.205435), (54.059951, 0.210137), (54.315397, 0.22726), (54.370072, 0.261041), (54.466641, 0.212701), (54.680272, 0.216625), (54.75588, 0.216549), (54.887762, 0.220834), (55.018216, 0.978985), (55.033449, 0.236339), (55.054536, 15.793265), (55.12982, 0.217846), (55.520199, 0.258233), (55.789965, 0.214989), (55.934684, 0.928674), (56.623156, 0.239599), (56.965069, 54.974523), (57.070179, 19.97896), (57.234617, 0.279344), (57.935073, 3.87786), (58.055606, 0.212223), (58.065402, 7.303005), (58.658041, 0.213503), (58.725273, 0.291528), (58.996569, 0.317691), (58.998054, 17.160465), (59.398967, 0.235444), (59.424607, 0.214534), (59.674814, 0.228522), (59.930479, 0.769412), (60.253085, 0.224022), (60.501516, 0.218226), (60.957916, 0.270972), (61.01088, 30.984338), (61.82701, 0.239451), (62.018709, 5.836322), (63.549424, 0.242625), (63.640241, 0.211448), (63.997978, 1.21428), (64.151686, 0.250842), (64.361772, 0.245269), (65.446692, 0.237172), (65.472754, 0.208911), (65.536714, 0.229452), (65.678047, 0.215493), (65.915823, 0.215844), (66.188686, 0.238007), (67.010728, 0.250434), (67.054355, 24.651805), (67.561775, 0.245234), (68.023383, 0.899112), (68.609603, 0.210142), (69.033636, 0.526331), (69.069959, 10.99522), (69.11274, 0.231195), (69.704856, 0.223343), (70.065207, 2.098948), (70.247059, 0.235378), (70.409112, 0.248239), (70.475451, 0.21119), (70.589558, 0.241361), (70.710866, 0.223144), (70.957883, 0.219178), (71.085579, 1.59375), (71.99481, 0.215076), (72.784758, 0.253361), (72.937296, 0.5213), (73.046866, 10.204014), (73.147293, 0.258059), (74.007592, 0.216867), (74.034246, 0.227203), (74.801802, 0.212995), (74.862599, 0.237716), (74.930994, 1.878217), (74.975214, 0.260587), (75.300805, 0.264825), (75.388485, 0.222589), (77.008382, 83.326744), (77.112186, 0.216943), (77.408666, 0.218141), (78.009176, 2.741635), (78.590683, 0.214845), (78.804767, 0.234758), (78.841818, 0.265672), (78.936652, 0.235807), (79.021238, 24.749782), (79.054258, 23.7247), (79.122016, 0.241694), (79.245316, 0.224987), (80.057796, 0.233205), (80.334491, 0.214554), (81.069907, 21.864516), (82.130183, 0.240739), (83.010375, 10.925714), (83.04918, 1.056805), (83.085541, 7.763388), (83.092723, 0.254429), (83.375064, 0.231945), (83.402789, 0.251907), (83.697414, 0.236073), (84.460662, 0.222302), (84.671454, 0.243884), (84.925142, 0.213489), (84.959715, 0.665883), (85.101265, 0.317921), (85.137307, 0.235035), (85.253001, 0.223488), (85.619775, 0.23151), (87.044216, 1.40852), (88.075669, 0.259419), (88.970022, 0.24455), (89.060038, 0.287842), (90.897185, 0.251894), (90.947716, 1.692187), (91.054237, 51.209585), (91.057417, 41.973116), (92.057771, 0.255554), (92.980686, 0.228455), (92.985854, 0.258622), (93.069881, 23.143239), (93.220756, 0.223989), (94.410109, 0.250757), (95.018952, 32.36329), (95.049199, 6.994875), (95.085518, 11.887259), (96.019632, 0.390636), (97.06481, 1.688778), (97.101169, 5.168648), (97.338242, 0.228298), (97.543809, 0.218099), (98.033829, 0.236774), (98.97536, 42.163811), (100.650114, 0.258266), (102.948158, 0.489877), (103.487494, 0.227818), (105.033566, 1.532242), (105.069951, 32.582133), (106.666783, 0.235651), (107.049243, 1.85078), (107.085571, 6.78562), (107.991784, 0.236462), (108.812452, 0.232267), (108.825925, 0.250502), (108.958411, 0.22989), (109.064769, 18.249146), (109.100988, 0.51564), (109.672021, 0.228734), (110.132958, 0.26804), (111.041621, 14.980496), (111.116769, 1.364372), (111.277996, 0.219223), (111.677798, 0.289929), (112.614161, 0.25712), (113.017368, 0.265943), (115.054362, 1.740792), (116.29096, 0.241221), (116.590744, 0.275131), (116.636724, 0.262908), (116.951119, 0.240091), (116.985914, 52.798535), (117.069914, 26.983309), (117.132193, 0.305582), (117.715744, 0.239732), (117.889241, 0.234666), (119.001286, 1.714274), (119.085588, 23.367416), (119.951199, 0.265032), (121.064934, 1.251707), (121.101211, 0.584165), (121.726393, 0.234835), (122.099325, 0.223684), (122.527749, 0.223887), (123.080317, 0.54441), (123.927068, 0.216628), (124.683866, 0.239651), (125.05984, 47.0269), (126.194397, 0.237986), (126.61828, 0.242283), (126.98477, 0.244338), (127.03658, 18.041447), (127.154553, 0.225555), (127.442255, 0.236554), (128.062019, 5.489073), (128.459241, 0.255328), (128.963274, 0.598081), (129.069897, 23.262481), (129.589319, 0.2312), (129.646349, 0.218382), (130.07792, 0.792866), (131.001211, 0.831279), (131.01869, 0.277864), (131.085576, 25.486269), (132.958756, 0.237125), (133.017138, 0.305435), (133.064729, 0.908521), (133.101186, 6.070672), (133.420731, 0.262337), (133.727008, 0.207055), (134.978798, 3.109192), (134.996488, 48.273858), (135.044145, 0.257876), (135.08024, 1.388774), (135.457305, 0.24608), (137.011739, 23.420037), (137.060052, 0.2318), (138.229919, 0.282001), (138.552292, 0.224806), (141.069839, 13.888049), (141.140814, 0.264773), (142.077913, 3.195998), (143.085596, 28.911113), (144.756644, 0.245147), (145.064851, 0.869766), (145.10114, 25.291057), (145.620928, 0.266797), (145.750308, 0.228917), (146.104904, 0.285582), (146.918462, 0.267271), (146.97433, 9.039036), (147.080506, 1.329159), (147.117035, 0.817162), (147.741031, 0.241544), (148.883467, 0.229716), (148.887418, 0.21119), (148.972418, 0.748604), (149.011921, 2.087227), (150.950852, 0.241365), (150.968723, 1.19338), (151.14847, 0.210016), (151.46245, 0.26673), (152.969497, 0.214898), (152.989241, 5.186074), (153.006907, 3.728993), (153.054976, 0.543104), (153.069991, 0.951472), (153.959518, 0.233432), (154.077751, 0.397081), (154.432622, 0.243378), (154.65256, 0.237311), (154.876654, 0.211623), (155.022289, 10.383093), (155.085509, 14.945614), (156.093628, 0.270208), (156.687867, 0.209987), (157.101126, 16.894646), (158.021512, 0.250206), (158.826437, 0.285754), (159.032645, 0.670293), (159.080491, 8.353947), (159.116823, 3.617139), (161.096239, 2.003177), (163.027741, 0.812984), (165.070307, 0.609926), (165.991877, 0.236185), (166.077376, 0.316438), (167.055478, 5.022541), (167.085445, 4.886744), (167.9141, 0.539701), (168.007771, 1.132927), (168.09368, 0.680269), (168.793943, 0.261792), (169.101256, 12.277802), (171.116881, 8.279194), (172.119249, 0.220438), (172.94282, 0.509525), (173.096034, 0.86195), (173.132258, 0.641367), (174.69619, 0.247663), (174.786865, 0.241804), (175.112137, 0.71988), (178.077959, 0.249806), (179.085261, 1.563366), (180.888383, 0.293362), (181.037222, 0.274349), (181.101199, 5.233982), (182.108807, 0.294251), (183.116735, 5.284876), (184.988478, 0.250913), (185.096089, 1.697465), (185.13255, 3.89824), (185.924527, 0.269314), (187.111615, 0.378383), (187.148208, 0.26636), (188.323376, 0.225067), (189.785792, 0.231037), (190.953791, 1.793239), (191.913788, 3.967698), (192.000532, 0.241594), (192.247328, 0.265756), (192.962539, 0.298272), (193.10123, 2.807348), (195.116718, 3.688297), (196.389727, 0.218115), (197.012426, 1.267324), (197.132517, 1.15717), (199.063944, 0.286405), (199.094199, 1.709148), (199.148341, 0.72363), (201.098182, 0.303091), (203.112794, 0.247879), (204.093663, 0.258624), (204.54964, 0.276341), (205.022357, 0.242627), (205.05249, 0.266894), (205.101415, 0.450311), (206.926264, 2.784001), (206.977641, 0.25188), (207.116848, 1.384046), (208.92688, 2.512632), (208.964545, 0.55223), (208.990296, 0.275624), (209.096569, 0.304902), (209.132624, 1.518204), (209.875945, 2.046304), (209.891934, 0.278561), (209.924588, 43.204086), (210.875304, 0.260509), (211.148285, 0.564898), (211.44334, 0.263422), (211.872074, 0.541867), (211.893128, 0.25922), (212.879125, 0.26133), (214.14521, 0.255177), (215.088232, 1.875164), (218.869011, 0.258912), (219.116737, 0.332055), (219.63649, 4.622851), (219.671309, 0.240842), (220.903373, 0.275339), (221.122598, 0.701803), (221.1333, 0.592382), (222.539603, 0.239193), (222.898691, 16.134814), (224.936847, 0.631579), (225.042943, 34.731744), (226.042061, 0.535734), (226.93715, 1.941334), (227.022228, 14.433067), (227.935148, 62.809693), (229.001494, 1.336647), (229.896099, 0.733639), (231.142822, 0.312263), (232.945135, 0.266441), (232.964488, 0.286581), (232.980085, 0.269905), (233.132344, 0.422788), (233.336064, 0.254914), (234.139613, 0.244147), (235.138338, 0.648436), (235.148292, 0.362632), (238.073999, 0.237031), (238.913908, 0.290969), (239.964474, 0.236333), (240.433159, 0.257358), (240.909024, 22.493557), (241.95105, 0.39171), (242.545556, 0.250067), (243.144302, 1.246749), (244.576719, 0.227851), (244.947155, 0.242596), (245.133236, 0.31631), (245.945854, 0.95513), (245.978712, 0.262317), (246.029336, 0.234181), (246.780673, 0.24843), (247.63375, 0.266684), (247.906601, 0.222972), (249.154318, 1.005519), (251.93525, 1.720206), (257.159773, 1.101621), (258.524187, 0.270901), (258.994714, 1.692579), (259.173495, 0.265994), (260.835509, 0.233504), (263.170209, 1.315769), (265.306536, 0.256883), (266.998848, 7.511244), (267.180729, 0.331993), (267.821855, 0.259929), (268.850824, 0.253985), (268.978532, 0.802792), (269.876337, 0.237043), (269.945559, 2.018303), (271.174877, 1.066342), (271.622661, 0.261423), (277.005129, 10.782967), (277.185884, 1.013183), (278.012108, 0.624308), (278.304801, 0.246763), (278.540956, 0.247176), (280.122119, 0.256247), (280.470369, 0.257188), (281.91184, 0.981717), (283.029837, 3.423765), (283.960185, 0.302377), (284.881316, 1.043244), (285.19002, 0.656322), (288.487297, 0.258741), (291.021043, 0.855981), (291.053157, 0.238908), (291.201457, 2.397633), (299.207186, 0.307718), (305.216328, 0.378212), (305.232872, 0.604965), (305.791795, 0.245254), (306.098612, 0.260315), (307.248663, 1.302878), (307.444924, 0.285142), (309.63423, 0.261802), (310.530883, 0.247407), (311.739934, 0.248683), (312.06513, 0.27002), (313.222184, 0.262816), (313.767993, 0.252185), (314.542171, 0.263447), (316.686479, 0.280324), (317.586794, 0.246931), (319.234041, 0.307034), (320.86573, 0.285509), (321.227366, 3.231635), (322.104693, 0.248092), (323.243076, 14.456865), (324.245072, 0.315086), (332.199742, 0.276058), (332.659004, 0.280017), (335.20384, 0.233993), (337.875811, 0.226592), (338.877997, 0.534081), (339.237116, 0.247567), (341.254119, 16.794271), (343.269169, 23.113582), (344.271684, 1.013041), (344.768502, 0.256372), (358.663383, 0.251193), (359.264973, 3.217746), (361.255786, 0.812014), (361.279906, 100.0), (362.282219, 19.762131), (372.018593, 0.273185), (375.295003, 0.37699), (377.193606, 2.273856), (387.151198, 0.369177), (387.761411, 0.245911), (404.065278, 0.271521), (404.942106, 0.694236), (405.160505, 0.7455), (409.994834, 0.244755), (423.169564, 0.280889), (423.636178, 0.335905), (430.905217, 0.660007), (435.421439, 0.231202), (443.963384, 0.25043), (444.30897, 0.338573), (444.920666, 0.601571), (447.344234, 0.27051), (448.91431, 5.94825), (449.914193, 0.653311), (460.950806, 20.548763), (461.95094, 6.255426), (462.948363, 1.65554), (464.929168, 0.234556), (465.450657, 0.268077), (468.404222, 0.242134), (478.96161, 8.321947), (479.960782, 1.471167), (480.95793, 1.096529), (481.886535, 0.249878)]"
1748,mona_2326,524,CC(=O)OC1CCC23C4CCC5(C(CCC5(C4CCC2(C1)O)OC3=O)C6=CC(=O)OC6)C,[M + H]+,Orbitrap (LCMS),P,,,445.2220764160156,"[(429.04, 49.75039207339287)]"
1808,mona_526,544,C1=CC=C(C=C1)C=CC(=O)NCC(=O)O,[M + H]+,Orbitrap (LCMS),P,40.0,,206.0813,"[(50.50977, 0.001546787095046697), (53.48119, 0.0012995082909037336), (58.25745, 0.0019190067686513685), (103.05476, 0.05044786528121984), (103.06252, 0.002551510722651864), (111.60886, 0.0013593757908541356), (113.69165, 0.001448528606496975), (131.04935, 0.9197649400891332), (164.09395, 0.0015370283890323517), (164.11981, 0.0022736497342509365), (180.98276, 0.001497984367325568), (204.66911, 0.0014641462151796885), (206.10895, 0.003646693232114796), (206.12964, 0.006957607877551253), (206.19099, 0.0022853675395876722)]"
1809,mona_526,544,C1=CC=C(C=C1)C=CC(=O)NCC(=O)O,[M + H]+,Orbitrap (LCMS),P,35.0,,206.0813,"[(51.01928, 0.0006203674792461165), (77.03617, 0.015095567814414068), (101.03294, 0.000295412355940268), (102.04404, 0.011550619543130854), (102.73846, 0.006174116707380047), (103.05449, 0.4239165673853188), (103.13571, 0.001240729852587054), (103.26402, 0.0006203674792461165), (103.40954, 0.0009157798351863844), (104.05416, 0.0009157798351863844), (104.84875, 0.0006203674792461165), (106.06366, 0.0006203674792461165), (112.50645, 0.0002658695885746875), (118.06171, 0.0009157798351863844), (121.06165, 0.0006203674792461165), (130.65277, 0.010103100530795094), (131.0493, 0.5105905178980382), (131.09911, 0.0006203674792461165), (131.42067, 0.001240729852587054), (131.44963, 0.0015952277432584828), (131.52045, 0.0015952277432584828), (131.5639, 0.001240729852587054), (131.58322, 0.0009157798351863844), (131.67177, 0.0009157798351863844), (131.76842, 0.001536142208527322), (131.79579, 0.0006203674792461165), (131.88765, 0.001240729852587054), (132.04726, 0.001536142208527322), (132.18275, 0.0006203674792461165), (144.07701, 0.001240729852587054)]"
1832,mona_2846,547,CC=CC1=CN2C(C1)C(NC3=CC(=C(C=C3C2=O)OC)O)O,[M + H]+,Orbitrap (LCMS),P,,,303.134,"[(69.303513, 0.0), (69.304054, 0.0), (69.304604, 0.0), (78.31134, 0.0), (78.311996, 0.0), (78.312653, 0.0), (78.315285, 0.439583), (78.317917, 0.0), (78.318581, 0.0), (78.319237, 0.0), (79.049438, 0.0), (79.05011, 0.0), (79.050774, 0.0), (79.054779, 7.768851), (79.059441, 0.0), (79.060112, 0.0), (79.060776, 0.0), (80.044029, 0.0), (80.044708, 0.0), (80.045387, 0.0), (80.05014, 6.978773), (80.054192, 0.0), (80.054871, 0.0), (80.05555, 0.0), (81.054016, 0.0), (81.054703, 0.0), (81.055397, 0.0), (81.058167, 0.540395), (81.060921, 0.0), (81.061615, 0.0), (81.062309, 0.0), (81.064384, 0.0), (81.065079, 0.0), (81.065773, 0.0), (81.070618, 12.015014), (81.075462, 0.0), (81.076157, 0.0), (81.076851, 0.0), (83.044586, 0.0), (83.045303, 0.0), (83.046021, 0.0), (83.049614, 1.835511), (83.054024, 0.0), (83.054741, 0.0), (83.055458, 0.0), (91.048492, 0.0), (91.049316, 0.0), (91.05014, 0.0), (91.055084, 2.452176), (91.059059, 0.0), (91.059883, 0.0), (91.060707, 0.0), (91.898071, 0.0), (91.898903, 0.0), (91.899742, 0.0), (91.900574, 0.0), (91.901413, 0.0), (91.902245, 0.0), (91.903084, 0.0), (91.903915, 0.0), (91.904755, 0.0), (91.905586, 0.0), (91.906425, 0.0), (91.907257, 0.0), (91.908096, 0.0), (92.045311, 0.0), (92.04615, 0.0), (92.046989, 0.0), (92.050339, 0.626214), (92.05368, 0.0), (92.05452, 0.0), (92.055359, 0.0), (93.051079, 0.0), (93.051926, 0.0), (93.05278, 0.0), (93.057892, 2.097019), (93.062187, 0.0), (93.063034, 0.0), (93.063889, 0.0), (93.064735, 0.0), (93.06559, 0.0), (93.070702, 2.917372), (93.074913, 0.0), (93.075768, 0.0), (93.076622, 0.0), (94.05957, 0.0), (94.06044, 0.0), (94.061302, 0.0), (94.065628, 0.877608), (94.069084, 0.0), (94.069954, 0.0), (94.070816, 0.0), (95.043236, 0.0), (95.044113, 0.0), (95.044991, 0.0), (95.049385, 1.601014), (95.054626, 0.0), (95.055504, 0.0), (95.056381, 0.0), (100.801041, 0.0), (100.801994, 0.0), (100.802956, 0.0), 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(163.075974, 0.0), (163.077957, 0.0), (164.058151, 0.0), (164.06015, 0.0), (164.062149, 0.0), (164.070114, 0.623257), (164.078049, 0.0), (164.080048, 0.0), (164.082031, 0.0), (166.033051, 0.0), (166.03508, 0.0), (166.037109, 0.0), (166.049286, 11.827815), (166.065613, 0.0), (166.067642, 0.0), (166.069672, 0.0), (168.05014, 0.0), (168.052216, 0.0), (168.054276, 0.0), (168.066681, 1.264918), (168.077057, 0.0), (168.079132, 0.0), (168.081192, 0.0), (176.057678, 0.0), (176.059891, 0.0), (176.062119, 0.0), (176.070984, 0.698321), (176.081924, 0.0), (176.084137, 0.0), (176.086365, 0.0), (178.0215, 0.0), (178.023743, 0.0), (178.026001, 0.0), (178.050781, 100.0), (178.071243, 0.0), (178.073486, 0.0), (178.075745, 0.0), (191.063568, 0.0), (191.066086, 0.0), (191.068588, 0.0), (191.081116, 1.400861), (191.096115, 0.0), (191.098618, 0.0), (191.10112, 0.0), (196.038391, 0.0), (196.040985, 0.0), (196.043594, 0.0), (196.061829, 4.994922), (196.077576, 0.0), (196.080185, 0.0), (196.082794, 0.0), 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0.0), (256.082703, 0.0), (256.098236, 0.477196), (256.1138, 0.0), (256.117676, 0.0), (256.121582, 0.0), (257.104126, 0.0), (257.108032, 0.0), (257.111938, 0.0), (257.127594, 0.644836), (257.147217, 0.0), (257.151123, 0.0), (257.155029, 0.0), (258.08847, 0.0), (258.092407, 0.0), (258.096344, 0.0), (258.112091, 0.581427), (258.128113, 0.0), (258.132019, 0.0), (258.135956, 0.0), (259.114319, 0.0), (259.118286, 0.0), (259.122223, 0.0), (259.145966, 3.385462), (259.165466, 0.0), (259.169434, 0.0), (259.173401, 0.0), (261.099518, 0.0), (261.103516, 0.0), (261.107513, 0.0), (261.123535, 0.772192), (261.139526, 0.0), (261.143524, 0.0), (261.147522, 0.0), (270.067963, 0.0), (270.072174, 0.0), (270.076385, 0.0), (270.101624, 1.562176), (270.122742, 0.0), (270.126953, 0.0), (270.131165, 0.0), (285.066528, 0.0), (285.071075, 0.0), (285.075653, 0.0), (285.0802, 0.0), (285.084778, 0.0), (285.089355, 0.0), (285.125702, 31.544408), (285.157837, 0.600131), (285.171539, 0.0), (285.176117, 0.0), (285.180695, 0.0), (303.079254, 0.0), (303.084259, 0.0), (303.089264, 0.0), (303.094269, 0.0), (303.134308, 89.051529), (303.184387, 0.0), (303.189392, 0.0), (303.194397, 0.0), (303.199402, 0.0), (328.27597, 0.0), (328.281616, 0.0), (328.287262, 0.0)]"
1835,mona_2715,550,CN(C)CCNC(=O)N1CCCN(CC1)C2=NC=NC3=C2SC(=C3)C4=CC=CC=C4,[M + H]+,Orbitrap (LCMS),P,40.0,,425.211781578709,"[(72.0809, 5.87), (87.0918, 0.28), (89.0657, 0.13), (92.7324, 0.14), (92.7613, 0.12), (97.993, 0.13), (99.0919, 0.16), (115.0867, 46.21), (125.071, 0.16), (127.0866, 0.24), (185.7158, 0.13), (197.3534, 0.12), (254.075, 1.78), (256.0901, 0.21), (268.0902, 6.34), (294.1065, 0.65), (311.1326, 100.0), (337.1104, 0.26), (344.5713, 0.14), (380.0983, 0.29), (380.154, 9.6), (425.2119, 24.78)]"
2276,mona_2892,632,CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)(CO)C(=O)OC,[M + H]+,Q-ToF (LCMS),P,,,353.186,"[(101.028481, 9.769384831512645e-05), (101.033577, 0.0006878568043949994), (101.052986, 8.310456172808097e-05), (101.061951, 7.621746477149122e-05), (102.024544, 0.0003836508436224688), (102.034302, 0.00045588976448644513), (102.044296, 0.00031437668909542016), (102.120705, 9.571862968333222e-05), (102.193695, 9.34933588400547e-05), (102.624939, 0.00046610992173486035), (103.036537, 0.0006348215056950913), (103.046906, 0.0030034565860843033), (103.094925, 6.571624108381184e-05), (103.116333, 4.900441828301297e-05), (103.377945, 9.71268694635074e-05), (103.499626, 6.805684608664947e-05), (103.600967, 6.978104331234228e-05), (103.779915, 6.503877404572343e-05), (104.033485, 0.00019069194870530536), (104.045174, 0.0005273019623411376), (104.053894, 0.0008345531326039026), (104.080139, 4.8914283183524806e-05), (104.090469, 9.879000742825663e-05), (104.151039, 5.5554235512485724e-05), (104.268082, 7.678153603925583e-05), (104.37915, 5.487676847439731e-05), (104.762474, 0.00013007754809144686), (105.027977, 0.0008508491709135141), (105.043472, 0.0004296110216098656), (105.052788, 0.00043911494403546633), (105.062859, 0.0017717585131893983), (105.114624, 9.639609672142063e-05), (105.155014, 5.8941570702927763e-05), (105.270264, 5.4199301436308905e-05), (105.287155, 4.9230240629042436e-05), (105.382088, 8.220127234396309e-05), (106.019905, 0.00032180556584355695), (106.05751, 0.009315533283308175), (106.113083, 8.17951797989573e-05), (106.124794, 7.632989134719689e-05), (106.135208, 7.052053880599243e-05), (106.15094, 0.00020950401624364012), (106.319237, 8.675842543851486e-05), (106.592697, 0.0001409170207008614), (107.004097, 0.0003388265617275464), (107.01722, 0.0003037785459459255), (107.037827, 0.0004607871048919683), (107.064232, 0.0017259088233884709), (107.070946, 0.0018828640766305152), (107.10833, 0.0001964383035963299), (107.134735, 8.688732832272912e-05), (107.163239, 0.00011043003479226488), (107.199684, 0.00019678333688039212), (107.313713, 0.0001517564933102759), (107.448051, 5.826410366483936e-05), (107.493202, 9.954985600888796e-05), (107.580757, 4.9456062975071896e-05), (107.607803, 8.174962765190416e-05), (107.648605, 0.00014278465873004072), (107.737549, 9.366199870361319e-05), (107.782593, 6.745788381263139e-05), (108.012779, 6.711672730704181e-05), (108.039413, 0.0005607944207606241), (108.04715, 0.00010486007332174403), (108.068573, 0.0016772523459733747), (108.073357, 0.01275719861645997), (108.105003, 0.0001487762198594578), (108.119247, 0.00023377749545526268), (108.138145, 0.00018683552331967765), (108.149094, 0.00014972409219601068), (108.168953, 0.00017111518661324849), (108.174904, 7.741829690338184e-05), (108.198975, 0.0001013322049116699), (108.234917, 8.197544999793362e-05), (108.248322, 0.00013922383770294944), (108.272293, 0.00014468040340314648), (108.292336, 0.00037250801309757263), (108.403275, 0.000120592040363591), (108.432777, 8.129798295984521e-05), (108.438774, 4.900441828301297e-05), (108.817108, 9.213842476387788e-05), (108.986473, 0.00021087251904447106), (108.992577, 0.0005474088738893237), (109.026352, 0.00031131984926976796), (109.054947, 0.00028951200116672466), (109.073555, 0.000704643255181396), (109.080162, 0.0003971701393510742), (109.097893, 7.709749348477344e-05), (109.106873, 0.00015055275359453083), (109.113617, 8.385181077867633e-05), (109.134064, 5.246735065367088e-05), (109.304367, 7.634733685032363e-05), (109.473106, 7.634733685032363e-05), (109.75457, 0.00021160135339732153), (109.97261, 0.00011747607966623158), (110.079758, 0.00036055978184499195), (110.090286, 0.0012597145817218314), (110.106689, 6.513569350753865e-05), (110.128235, 7.791064776940317e-05), (110.963676, 0.00017539321165777242), (110.981682, 0.0002698732106191061), (110.998131, 0.00021200259996923654), (111.027748, 7.136179973454856e-05), (111.03878, 0.00013770995570939565), 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0.0004510171129116576), (264.920623, 0.00010940604896240369), (265.88001, 3.6524972139948705e-05), (266.99884, 0.0013140156474670435), (267.015269, 3.97763673436422e-05), (267.999283, 0.0011738406101946101), (268.979086, 0.0003505415330517539), (268.995762, 0.0024184517326528154), (269.044943, 4.6059574324519895e-05), (269.996336, 0.0006883544725044068), (270.992478, 7.428663367945103e-05), (273.079683, 0.00042008092909920954), (275.131633, 3.874978695879416e-05), (277.005358, 0.00041846637786419066), (277.074119, 0.00024201883366045993), (277.110706, 0.0014010520528425687), (279.126202, 0.00018686438132272884), (280.999792, 0.0003128885485888234), (281.911694, 0.00690745089529817), (282.913746, 0.0042662535118669865), (282.979242, 0.0010170039837878568), (283.029906, 0.00047872085034401967), (283.914684, 0.00038575792172610915), (284.030348, 0.0007012530481976329), (285.008649, 3.318329136494935e-05), (285.027366, 0.0015137128409187142), (286.028381, 0.0003840263336393975), (286.706038, 5.3498102227107674e-05), (287.096681, 3.523087895123147e-05), (291.020858, 0.00020395844948997035), (291.125104, 3.41613850540961e-05), (295.121317, 0.00025327777879330463), (296.82624, 3.275248428705167e-05), (299.010723, 0.00408328367111392), (299.168281, 3.6329353402119354e-05), (300.011409, 0.0006418585179185751), (300.989326, 6.966089144587955e-05), (301.058724, 5.8657198113393364e-05), (302.006564, 3.5346243847900067e-05), (302.059264, 2.6492684676512527e-05), (302.819156, 2.693017957450694e-05), (306.877304, 0.00016127455235927487), (311.83077, 0.0005197249899937532), (312.838133, 0.0013900294106864752), (313.839604, 0.00036172245361680344), (315.163314, 0.00011299350712595785), (317.021518, 0.00248737919316142), (317.178599, 4.23790439979529e-05), (318.536389, 6.605671373208356e-05), (319.018449, 8.602710185926029e-05), (319.835976, 0.002003198295026762), (320.8378, 0.0016182284214353842), (321.838899, 6.832890060994753e-05), (322.908631, 7.898148338735539e-05), (323.095773, 4.9253565739049795e-05), (324.888031, 0.0009638302408354405), (326.817723, 0.00011774687525970859), (327.164848, 7.422700061692186e-05), (327.825101, 0.0004684656355440258), (328.831226, 0.0004035202145846822), (329.178765, 0.0009446913716736238), (329.838074, 0.00015560272359890653), (331.159283, 4.1297289097306845e-05), (331.194139, 0.0008965362803854619), (333.173324, 3.4542590799609696e-05), (333.210194, 5.4009163146166116e-05), (335.830672, 0.00030117706096276665), (336.838012, 0.0021171264250112376), (337.842327, 0.0026005566153400384), (338.846581, 0.0006605086188949892), (338.987804, 0.00044949786311301713), (339.84429, 2.6138230211385842e-05), (340.967309, 0.00044792009488853034), (341.179874, 3.9622547481417414e-05), (341.96765, 3.817909297720655e-05), (342.899002, 0.0001405133295056598), (343.194932, 0.00011569761571840229), (343.268975, 7.87708170543084e-05), (344.828578, 0.0011512329916759563), (345.173225, 0.00014366663668126793), (345.830344, 0.0004436939499057385), (345.975005, 0.00013710644248471734), (346.9739, 0.0012737232033392704), (347.189362, 0.00029093354984794213), (347.973924, 0.0006463499464318706), (348.97078, 8.445212022648041e-05), (349.204665, 4.972561437421065e-05), (351.133271, 7.181214024366099e-05), (351.983458, 6.429168654488827e-05), (353.841404, 0.0017165750452311623), (354.843935, 0.0016743280856801198), (355.019199, 0.00041247464837586214), (355.847891, 0.00017344917152703018), (356.998274, 0.0014400559769650386), (357.312954, 3.622179096223028e-05), (357.998447, 0.0003296036402839169), (358.976819, 0.0007935733887679161), (359.18907, 2.9245837282999652e-05), (360.838851, 0.0021766179286816984), (360.955701, 0.00013517812102349357), (361.204526, 0.0005576009017932413), (361.2794, 0.0010947064215817127), (361.840924, 0.0035382480686457518), (362.841397, 0.0003635744224652562), (362.93721, 4.110445695118447e-05), (363.18459, 5.875807273318571e-05), (369.836187, 0.001750932606341429), (370.838321, 0.0017276272252593496), (371.618719, 4.739323711547611e-05), (371.83821, 4.6495397267490125e-05), (373.028968, 0.00018555969908552514), (374.028832, 6.381016349792372e-05), (374.176123, 3.153307175608126e-05), (378.848447, 0.00015374796815874678), (379.21512, 0.0002136401837166696), (379.850765, 0.0005199189367765583), (387.84745, 0.0003673418944530807), (388.84854, 0.0003171503619454645), (405.161276, 0.00030031544680697125), (414.986095, 6.679070198769966e-05), (416.963639, 3.0233405383950092e-05), (418.94574, 4.612533788880441e-05), (439.397848, 5.513215960407534e-05), (440.264497, 2.66481764937615e-05), (447.346266, 0.000569736508677099), (460.316928, 3.102869865711955e-05), (463.45407, 6.517447879765662e-05), (463.730704, 2.4120180497197612e-05), (467.253368, 5.190974495413434e-05), (478.911861, 0.00012762812945262697), (520.80863, 3.471313021207631e-05), (532.672759, 4.796560305208791e-05), (551.211364, 3.507761640734808e-05), (552.540962, 6.283374176380115e-05), (558.268442, 4.3397264607680024e-05)]"
2320,mona_2211,638,CC=C(C)C(=O)OCC(CCC1(C(CCC2(C1CCC=C2COC(=O)CCC(=O)O)CO)C)C)CCO,[M + H]+,Orbitrap (LCMS),P,,,523.3265380859375,"[(395.11, 0.07506847170495844), (413.13, 0.5244332150007471), (431.12, 0.4004983132942944)]"
2321,mona_2211,638,CC=C(C)C(=O)OCC(CCC1(C(CCC2(C1CCC=C2COC(=O)CCC(=O)O)CO)C)C)CCO,[M + H]+,Orbitrap (LCMS),P,,,523.3265380859375,"[(311.12, 0.019688251221746753), (313.09, 0.022184856154542805), (331.16, 0.006365170056564227), (341.02, 0.020361383823191297), (342.99, 0.010367840509252917), (343.09, 0.044318417440833466), (377.07, 0.030000621625325522), (383.08, 0.05179364585548688), (412.96, 0.004334435388888842), (413.11, 0.16665703646200286), (425.11, 0.05809973804617479), (431.09, 0.047502605037465485), (443.12, 0.3170263798031066), (461.1, 0.20129961857541764)]"
2594,mona_2153,691,CC=CCCC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3(C(=C(C(=O)O3)C)O)C,[M + H]+,Orbitrap (LCMS),P,,,499.2326354980469,"[(50.393018, 1.074771828964309e-05), (50.480337, 1.0972451106234191e-05), (50.511163, 1.2667382577928904e-05), (50.908431, 1.278575329811811e-05), (50.997538, 1.1329278784485708e-05), (51.123804, 1.1843076330814218e-05), (51.131866, 1.0279381961937972e-05), (51.301288, 1.117316667525067e-05), (52.495181, 1.9389638622297053e-05), (52.727639, 1.3849374262137058e-05), (53.002494, 0.00017073432421377401), (53.038909, 3.3009133514791306e-05), (53.175636, 1.6480120630400056e-05), (53.607086, 1.1830209948184956e-05), (53.785666, 1.149825727635001e-05), (54.25641, 1.2121847954448217e-05), (54.270137, 1.1827636671659104e-05), (54.814724, 1.1089106308739496e-05), (55.018116, 0.0051639964355145035), (55.054501, 0.0015130462825355786), (55.692261, 1.3983184641481378e-05), (55.698169, 1.2509554951009962e-05), (55.93478, 1.0719412247858716e-05), (56.021547, 1.5929439453867667e-05), (56.186405, 1.2050653970566304e-05), (56.250079, 1.0672235511551423e-05), (56.528175, 1.3843369950243404e-05), (57.033749, 0.0014052903280155136), (57.070111, 0.0004917977475501552), (57.495348, 1.3354447410331466e-05), (57.716639, 1.2699119655081082e-05), (58.065353, 0.0003750198855304522), (58.869402, 9.606041271006622e-06), (59.049356, 0.001397789226942654), (59.060627, 0.00014390448539639602), (59.383186, 1.1505977105927567e-05), (59.493651, 1.7968332221184636e-05), (59.808544, 1.4653094297044926e-05), (60.325402, 2.5671006621902508e-05), (60.652782, 1.2850942970106368e-05), (61.010832, 0.00019536058056618047), (61.907799, 1.7360181202241542e-05), (62.01873, 1.275230070328203e-05), (62.245963, 1.167838663315967e-05), (62.498375, 1.6580478414908296e-05), (62.660311, 1.090297264003618e-05), (62.691985, 1.553058159236056e-05), (62.960446, 1.1562589189496319e-05), (62.984584, 1.973359991791931e-05), (63.020508, 1.1483675376036848e-05), (64.450891, 1.0021196550510792e-05), (65.038694, 0.002061166191165905), (65.43423, 1.781822442384325e-05), (65.555549, 1.4868391766374567e-05), (66.343177, 1.92738411786337e-05), (66.492556, 1.946426364154677e-05), (66.653531, 1.569784456654096e-05), (66.793102, 1.0719412247858716e-05), (67.054312, 0.025987438147492353), (67.056318, 0.0004383988286033523), (67.1339, 1.1192895128615538e-05), (67.700473, 1.3515706072618211e-05), (68.057634, 0.0014125838514486208), (68.060033, 1.3241223243193965e-05), (68.505601, 1.5847952363882342e-05), (68.534528, 1.580249114525895e-05), (68.997269, 4.110723474164848e-05), (69.033552, 0.00183501121041485), (69.069911, 0.05064674394807919), (70.065165, 0.0005912677516569757), (70.073258, 0.0027070028448301048), (70.076182, 0.0006293213649212796), (71.049136, 0.0007122889466678093), (71.085545, 0.0007561513028098035), (71.270518, 1.1784748729561565e-05), (71.678285, 1.2301977311257878e-05), (72.080772, 1.3674391458379104e-05), (72.230152, 1.0333420768980872e-05), 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0.004536258208930064), (212.082918, 0.0027311403296525045), (212.118032, 0.00013294387812331956), (213.054461, 0.0008232881246586231), (213.09082, 0.006870781225554859), (213.127393, 0.001295616993936283), (213.763978, 0.00011902552149655634), (214.060955, 5.1883783082298595e-05), (214.073472, 9.70038657738622e-05), (214.097678, 0.00035161960937175245), (215.033654, 0.00026811029094698266), (215.070137, 0.007229291842367811), (215.106475, 0.0018618861464185957), (215.145003, 6.366995194775664e-05), (216.091898, 4.930889531970549e-05), (217.049358, 0.000471873027903421), (217.085739, 0.0026815283614191163), (219.080915, 0.00020727148353436424), (219.116592, 0.00016887814112211084), (219.807821, 7.304467887670005e-05), (219.922706, 0.0014948582772617565), (219.943005, 0.00021502817891871172), (219.953289, 0.0001966015100339346), (220.088688, 0.00010990458733272974), (221.095507, 0.0007242999115691548), (221.132419, 4.944523706407246e-05), (221.411441, 6.751380353593389e-05), (222.103429, 0.000432011958399699), (222.898376, 0.00010696174112750773), (223.075079, 0.0007065960181966845), (223.111474, 0.0030792577631328067), (223.147276, 0.00011332380830742674), (224.082605, 0.0011280587394599416), (224.119226, 0.0005898718796381779), (225.090673, 0.007403044611518945), (225.126791, 0.0005390402277277714), (226.06201, 8.224856795728006e-05), (226.097967, 0.0008290185846010831), (227.069989, 0.0017506271763360996), (227.10639, 0.008113417953103243), (228.077749, 0.00025815159425752766), (228.110141, 7.557932118463063e-05), (229.085591, 0.003098771880629282), (229.122003, 0.0013744939783958134), (231.101511, 0.0021146842738701955), (233.080882, 0.00047892830250650703), (233.095548, 0.0006834614524521997), (233.851512, 0.00011046884503381476), (235.07444, 0.00021435057687592402), (235.111222, 0.0006554925041333536), (236.081387, 7.795380300972046e-05), (236.11751, 0.0001073535183086104), (237.090389, 0.0009597596400834857), (237.126992, 0.000709681776832749), (238.098027, 0.000697520257502377), (239.106244, 0.0030529536624996946), (239.142774, 9.860629193807882e-05), (240.079205, 9.46466320007706e-05), (240.111574, 0.00022088019656096874), (240.907788, 5.644466083211661e-05), (241.085489, 0.0019262665538415174), (241.121687, 0.0005453669774678846), (241.703701, 0.00016206187523957173), (242.3964, 0.00010502995930370582), (243.035497, 0.00014233174642521403), (243.064457, 0.00018578780276685302), (243.101444, 0.0016666907632904213), (243.643218, 9.77282839577879e-05), (245.094903, 9.646178413963206e-05), (247.11129, 0.0004452486063046274), (249.090584, 0.00046948704737699896), (249.127277, 0.0003085175487639819), (251.106086, 0.0009928216917566666), (251.666592, 0.0001100031476298625), (252.114249, 6.889693303903015e-05), (253.03559, 8.180915329922987e-05), (253.08561, 0.0014859443197219086), (253.121525, 0.00026030924342892547), (253.195543, 4.835450310913669e-05), (254.093482, 6.835977941965666e-05), (255.100921, 0.001615478011564435), (256.07308, 0.0001070085572686458), (256.22681, 9.624330881432114e-05), (257.081334, 0.00022637493312611956), (257.116695, 0.0006118721806298266), (260.119439, 8.429205145116574e-05), (260.164085, 0.0003293326621826093), (260.557033, 9.087177262058626e-05), (261.090423, 9.232225166005656e-05), (263.018493, 0.00010457904594432349), (263.106198, 0.0012059517636197634), (265.037903, 7.654685476815046e-05), (265.121803, 0.00015801433237065346), (268.286237, 7.087799501139844e-05), (275.103533, 0.00017839495914608733), (279.101511, 0.00019255150315758803), (282.704261, 0.00010464639548069753), (286.097419, 0.00010120664111076455), (286.215624, 0.00020365924864444894), (287.105555, 0.0001193376291041434), (289.335813, 6.652080854232143e-05), (291.100971, 0.00011645556174881989), (294.281512, 0.0001119160387300473), (298.607514, 8.841433587874303e-05), (307.500627, 5.5445095152028626e-05), (310.086552, 0.00010084771736203946), (311.389119, 0.00011555537770167411), (316.072203, 0.00013524115438232209), (320.065642, 0.00022218365649054938), (321.722976, 9.374891196105311e-05), (326.835994, 9.31715128870171e-05), (329.079865, 7.065541300704032e-05), (329.420402, 7.299457739232425e-05), (335.831175, 5.809061779423354e-05), (336.056558, 0.00011442604096369467), (337.108964, 6.418739350770357e-05), (337.615694, 5.339093429262022e-05), (339.593038, 6.66259395259297e-05), (341.733214, 0.00014939441305058501), (341.831342, 6.195582411345623e-05), (342.891643, 8.725707372324265e-05), (345.270397, 8.06831019044882e-05), (359.604247, 8.636428169838181e-05), (360.62135, 4.8646898657297185e-05), (360.859743, 7.130098295325981e-05), (364.521363, 8.584026945195935e-05), (369.800896, 6.017352540697232e-05), (371.036563, 9.346965778584367e-05), (373.301398, 9.124137373483406e-05), (377.104341, 7.39957857440311e-05), (381.844367, 6.783166049418701e-05), (384.633349, 9.296125091980057e-05), (385.457721, 8.658275702369273e-05), (385.613154, 7.732630245130861e-05), (386.269391, 9.030340824045406e-05), (396.022799, 8.211961823519804e-05), (396.121653, 0.00010508006078808163), (415.001895, 8.360952139352145e-05), (415.538132, 9.401173942007379e-05), (441.758051, 9.379901344542893e-05), (443.342403, 0.00010640569678451712), (447.348689, 0.00010369200327012874), (453.216336, 9.6680259464943e-05), (462.709235, 8.638892177266499e-05), (474.149462, 9.573243794084972e-05), (475.30435, 5.1951953954482077e-05), (480.561001, 0.00011585352260050069), (484.690275, 9.837056856076967e-05), (498.875306, 6.118623246001134e-05), (500.478908, 7.723102749741363e-05), (504.399917, 0.00010021693146038986), (525.388987, 0.00010915142239547367), (526.633655, 8.808498021915773e-05), (528.904825, 7.069647979751228e-05), (531.627383, 5.4932581606938326e-05), (537.707676, 0.00010128056133361412)]"
2705,mona_2757,719,C1CN(CC2=C1C3=C(N=C(N=C3S2)N)N)CC4=CC=CC=C4,[M + H]+,Orbitrap (LCMS),P,40.0,,312.12769444932,"[(80.4616, 0.73), (91.0542, 7.06), (114.7359, 0.76), (120.0806, 5.4), (137.4226, 0.91), (193.0544, 100.0), (214.7, 1.59), (242.6608, 0.83), (312.1278, 71.6)]"
2726,mona_2779,726,C1=CC=C2C(=C1)C=C(C=N2)NC(=O)C3=CC(=CC=C3)N4C=NN=N4,[M + H]+,Orbitrap (LCMS),P,40.0,,317.114407868126,"[(73.2905, 0.23), (78.0217, 0.2), (88.8125, 0.2), (89.2041, 0.2), (104.4645, 0.21), (117.0573, 0.26), (118.0651, 0.46), (119.8978, 0.18), (128.05, 0.19), (135.055, 0.82), (144.056, 0.31), (144.0676, 1.53), (145.0398, 14.04), (145.0507, 0.57), (145.0757, 3.11), (146.0601, 15.88), (163.0504, 1.45), (171.0553, 8.22), (219.0731, 0.45), (261.1146, 0.37), (269.0446, 0.22), (271.0978, 0.24), (287.0909, 0.27), (289.1084, 100.0), (309.6047, 0.23)]"
2729,mona_2709,728,CCOC1=CC=CC=C1C(=O)NC2=CC=CC(=C2)C3=C(N4C=CC=NC4=N3)C,[M + H]+,Orbitrap (LCMS),P,40.0,,373.165857323574,"[(93.07, 0.5), (103.0549, 0.1), (121.0282, 0.9), (121.0648, 10.29), (126.3001, 0.11), (131.0492, 1.45), (135.6329, 0.11), (149.0597, 14.31), (219.5153, 0.16), (224.1056, 8.45), (225.1133, 3.95), (251.0929, 2.09), (253.1445, 1.35), (321.8252, 0.11), (343.121, 0.61), (344.1267, 5.32), (345.1389, 0.15), (355.1571, 0.36), (373.1657, 100.0)]"
2896,mona_2854,761,CCCCCCCCCCCCCCCC(=O)NCCC1=CC=CC=C1,[M + H]+,Q-ToF (LCMS),P,,,360.326,"[(95.047226, 0.149714), (95.083519, 2.146273), (95.108055, 0.011173), (95.210693, 0.014524), (95.326897, 0.011173), (95.4366, 0.013407), (95.452347, 0.016759), (95.602226, 0.029049), (95.687378, 0.020111), (95.837967, 0.034635), (95.886116, 0.021228), (96.051315, 0.043573), (96.087708, 0.170942), (97.098999, 0.698293), (97.12088, 0.043573), (97.291336, 0.011173), (97.395241, 0.011173), (98.057083, 0.050277), (98.10434, 0.078209), (98.1446, 0.011173), (98.675674, 0.014524), (99.004189, 0.026814), (99.076447, 0.089381), (99.115875, 0.25362), (100.118027, 0.088264), (102.089905, 0.284903), (102.569557, 0.017876), (103.002113, 0.013407), (103.024918, 0.014524), (103.052193, 2.366375), (103.073761, 0.050277), (103.143929, 0.022345), (103.349113, 0.016759), (103.482925, 0.018994), (103.789253, 0.011173), (104.055969, 0.306132), (104.173149, 0.008938), (104.248291, 0.021228), (104.53833, 0.014524), (104.891533, 0.025697), (104.930389, 0.022345), (104.956223, 0.046925), (104.987518, 0.046925), (105.018791, 0.166473), (105.04274, 0.653602), (105.068008, 100.0), (105.137367, 0.054746), (105.16037, 0.053629), (105.208305, 0.124017), (105.22702, 0.01229), (105.248016, 0.046925), (105.263443, 0.020111), (105.282173, 0.04916), (105.298325, 0.023463), (105.321251, 0.020111), (105.340157, 0.011173), (105.36055, 0.050277), (105.400528, 0.015642), (105.427895, 0.021228), (105.460388, 0.017876), (105.476379, 0.050277), (105.530121, 0.013407), (105.543877, 0.018994), (105.557396, 0.030166), (105.569191, 0.033518), (105.582184, 0.039104), (105.600441, 0.042456), (105.640327, 0.027932), (105.658752, 0.015642), (105.670357, 0.042456), (105.700935, 0.062567), (105.723274, 0.011173), (105.741844, 0.032401), (105.77536, 0.029049), (105.81591, 0.04916), (105.850105, 0.026814), (105.897636, 0.016759), (105.91011, 0.022345), (105.950073, 0.008938), (105.970688, 0.03687), (105.997734, 0.033518), (106.047279, 0.069271), (106.071228, 6.910306), (106.116379, 0.010055), (106.130737, 0.045808), (106.14312, 0.041339), (106.207077, 0.068153), (106.232964, 0.026814), (106.246223, 0.014524), (106.272079, 0.013407), (106.28891, 0.034635), (106.314178, 0.034635), (106.341553, 0.02458), (106.356224, 0.062567), (106.391937, 0.016759), (106.453125, 0.035753), (106.486092, 0.07374), (106.501213, 0.03687), (106.575577, 0.021228), (106.589203, 0.014524), (106.611465, 0.027932), (106.739876, 0.013407), (106.764389, 0.031284), (106.774956, 0.030166), (106.828636, 0.02458), (106.856194, 0.021228), (106.936043, 0.020111), (106.981087, 0.018994), (107.060043, 0.016759), (107.076286, 0.269262), (107.162476, 0.034635), (107.223755, 0.027932), (107.350685, 0.026814), (107.443832, 0.017876), (107.491249, 0.011173), (107.56514, 0.029049), (107.579666, 0.056981), (107.626747, 0.027932), (107.674072, 0.017876), (107.722893, 0.027932), (107.749687, 0.037987), (107.772995, 0.030166), (107.785339, 0.031284), (107.824547, 0.026814), (107.841949, 0.016759), (107.868813, 0.026814), (107.893616, 0.023463), (107.908401, 0.014524), (107.934097, 0.020111), (107.970383, 0.078209), (108.01445, 0.037987), (108.041702, 0.048043), (108.059959, 0.04916), (108.077255, 0.046925), (108.09169, 0.013407), (108.118713, 0.053629), (108.14476, 0.016759), (108.168915, 0.018994), (108.198471, 0.021228), (108.213882, 0.01229), (108.244644, 0.042456), (108.267517, 0.023463), (108.310844, 0.03687), (108.325821, 0.034635), (108.344887, 0.013407), (108.374458, 0.034635), (108.398773, 0.037987), (108.409241, 0.034635), (108.438667, 0.01229), (108.465767, 0.014524), (108.504143, 0.033518), (108.546356, 0.029049), (108.624924, 0.017876), (108.730331, 0.013407), (108.76963, 0.023463), (109.081093, 0.013407), (109.098709, 1.384296), (109.12365, 0.040222), (109.15863, 0.032401), (109.186707, 0.037987), (109.369461, 0.018994), (109.527466, 0.035753), (109.543983, 0.016759), (109.626663, 0.010055), (109.692566, 0.022345), 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(365.424225, 0.02458), (365.453918, 0.022345), (365.512878, 0.02458), (365.573944, 0.023463), (365.655396, 0.025697), (365.694397, 0.029049), (365.798401, 0.029049), (365.876923, 0.032401), (365.899994, 0.022345), (365.939606, 0.022345), (366.028839, 0.041339), (366.051422, 0.020111), (366.091736, 0.018994), (366.154694, 0.031284), (366.240051, 0.037987), (366.330231, 0.013407), (366.39328, 0.035753), (366.439697, 0.032401), (366.477203, 0.042456), (366.516846, 0.02458), (366.656921, 0.02458), (366.9086, 0.060332), (367.076904, 0.014524), (367.167175, 0.01229), (367.242126, 0.015642), (367.288239, 0.021228), (367.327545, 0.035753), (367.37262, 0.020111), (367.563416, 0.011173), (367.780701, 0.029049), (367.813873, 0.03687), (367.91748, 0.017876), (368.124847, 0.017876), (368.155487, 0.029049), (368.279724, 0.013407), (368.718445, 0.020111), (368.944153, 0.025697), (369.035034, 0.020111), (369.132904, 0.011173), (369.236847, 0.029049), (369.538269, 0.029049), (369.7034, 0.020111), (369.931763, 0.014524), (370.486633, 0.021228), (370.67215, 0.014524), (370.951141, 0.048043), (371.022369, 0.035753), (371.13916, 0.053629), (371.317017, 0.042456), (371.447815, 0.020111), (371.582123, 0.031284), (371.680267, 0.013407), (371.749329, 0.030166), (372.052979, 0.048043), (372.363403, 0.01229), (372.414124, 0.016759), (374.061493, 0.01229), (374.120361, 0.010055), (375.621887, 0.01229), (378.152405, 0.033518), (382.454132, 0.014524), (384.372986, 0.016759), (400.33139, 0.023463), (495.305298, 0.034635), (524.654419, 0.02458), (543.288086, 0.015642), (551.958618, 0.013407), (557.15625, 0.033518), (574.862854, 0.016759), (765.222046, 0.008938), (1406.338745, 0.031284), (1411.863159, 0.040222), (1623.931641, 0.017876)]"
3137,mona_226,385,CSCCC(C(=O)O)NC=O,[M + H]+,Orbitrap (LCMS),P,40.0,,178.0532,"[(56.05018, 0.0322794115813164), (57.81643, 0.004045081081871945), (58.06588, 0.09461259344735372), (59.07368, 0.007790590701549234), (61.01121, 0.020965030302485848), (76.03183, 0.0034120862378701432), (77.05992, 0.0035237905772813167), (84.04497, 0.04805184476105882), (88.02179, 0.005820517676458371), (91.04836, 0.004141554478910975), (91.05471, 0.08159047941316173), (95.28433, 0.003970610625429874), (102.05533, 0.003540716537087562), (104.05331, 0.046364419928860236), (106.84256, 0.002818017603767683), (109.07677, 0.0031632872740864964), (119.04935, 0.21872043279186867), (130.05038, 0.03709288980463238), (131.99307, 0.003884293880476137), (133.03268, 0.02344454754365567), (133.86279, 0.0034814770230176353), (136.08649, 0.0053364610548368475), (137.23848, 0.003589799399072196), (178.0963, 0.03794760369103015), (178.12222, 0.26905038636536804), (178.1588, 0.02688202137598325), (178.17416, 0.004480054841508835)]"
3138,mona_226,385,CSCCC(C(=O)O)NC=O,[M + H]+,Orbitrap (LCMS),P,35.0,,178.0532,"[(42.03251, 0.01146131888520346), (54.03047, 0.01146131888520346), (56.05024, 0.1671442229346867), (57.03056, 0.017191976575178635), (61.01053, 0.35052531107692964), (61.76041, 0.004775549827605868), (74.06104, 0.01146131888520346), (84.04321, 0.20630372591264987), (87.02048, 0.005730657689975174), (87.02572, 0.017191976575178635), (93.05196, 0.004775549827605868), (102.0509, 0.017191976575178635), (102.06791, 0.005730657689975174), (104.05106, 0.07927411732354869), (130.03561, 0.005730657689975174), (130.04521, 0.04775549126555245), (133.02602, 0.036294172380348995)]"
3196,mona_2680,809,C1CN(CCN1)C2=NNC(=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,[M + H]+,Orbitrap (LCMS),P,40.0,,321.170776709472,"[(70.0652, 0.15), (75.4809, 0.11), (86.6318, 0.13), (90.8252, 0.11), (93.1796, 0.12), (182.8368, 0.12), (185.0945, 0.62), (193.6484, 0.12), (218.5464, 0.42), (252.1129, 1.13), (264.1122, 0.44), (265.1166, 0.14), (276.1137, 1.02), (278.1287, 21.53), (300.955, 0.13), (306.1438, 0.16), (319.1548, 2.14), (321.1709, 100.0), (344.3017, 0.12)]"
3214,mona_493,817,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,[M + H]+,Q-ToF (LCMS),P,10.0,,445.16121,"[(410.1227, 0.05702753693453411), (427.1489, 0.1313517120922009), (428.1339, 0.031526570202820584), (445.1589, 0.7800941807704443)]"
3215,mona_493,817,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,[M + H]+,Q-ToF (LCMS),P,20.0,,445.16121,"[(154.0505, 0.050474167589074706), (337.0719, 0.008369695441523604), (365.0672, 0.010920812516827715), (392.115, 0.015087390147969922), (410.1241, 0.7122841956958091), (427.1517, 0.08740838244532863), (428.1356, 0.08814025445640608), (445.1623, 0.027315101707060304)]"
3216,mona_493,817,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,[M + H]+,Q-ToF (LCMS),P,30.0,,445.16121,"[(86.0604, 0.009723271422443757), (98.0604, 0.040981189280604506), (126.0553, 0.030410795846138948), (154.0496, 0.198738301940598), (172.0597, 0.00445851493956557), (188.0826, 0.004027531057977188), (201.0895, 0.01377310091789868), (223.0743, 0.0020111521203180754), (226.0622, 0.0023228930207420976), (239.0686, 0.0030797282221922827), (241.0853, 0.03355032442338515), (243.0714, 0.00493409569610942), (251.0698, 0.009979643831947127), (255.0674, 0.002050542051762702), (257.0789, 0.019888695819044955), (267.0642, 0.028463895818838267), (269.0795, 0.053948028781360374), (278.0573, 0.002578887827471782), (279.0658, 0.004391639500962559), (283.0626, 0.0021092493461559547), (291.0641, 0.010782168969013456), (293.0785, 0.009087944818800054), (296.1266, 0.006561444407719813), (297.0749, 0.011889379796784916), (306.0541, 0.00261231560985819), (309.0762, 0.0042355901862788006), (314.1364, 0.002198423222236701), (319.0605, 0.010146842365369753), (321.0751, 0.04967529440644887), (334.0423, 0.005420805797561945), (337.0699, 0.09099086088006844), (347.0568, 0.006802951192238028), (349.0711, 0.033535458798399996), (355.0814, 0.00734912379363118), (364.1178, 0.00832628027661271), (365.0657, 0.031986134744131485), (377.0884, 0.004034963870469767), (392.113, 0.03782305879829666), (410.1233, 0.19000705262612094), (428.1348, 0.005112423574440719)]"
3217,mona_493,817,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,[M + H]+,Q-ToF (LCMS),P,40.0,,445.16121,"[(58.0654, 0.003492391642078626), (68.0491, 0.0010793537065401768), (70.0649, 0.004183616410356478), (84.0447, 0.0023586228251622652), (86.0606, 0.012393664922585049), (98.0603, 0.08701764618469217), (123.0058, 0.0010201112329960712), (124.0404, 0.0015642176389507989), (126.0547, 0.02380792937489017), (139.027, 0.002248192422915346), (152.0323, 0.0016504754671124214), (154.0499, 0.05396786411823728), (157.0412, 0.0011269211128670494), (159.0521, 0.0011164350073189528), (159.0832, 0.0009656961226198874), (166.0451, 0.0008971833238810878), (168.0388, 0.001189793048348518), (172.0625, 0.0014296057230571606), (173.0941, 0.0043730457168902935), (179.0837, 0.0009431237300291425), (183.0807, 0.0009600552593625566), (185.0954, 0.001269596513163401), (187.0753, 0.004522175480533385), (188.0827, 0.005767590480050067), (189.0861, 0.0014691007054198975), (194.0459, 0.0020474724503054473), (195.0813, 0.006545466417192113), (196.0556, 0.001261935309024681), (197.0762, 0.0013179595404568386), (198.0667, 0.0011426368618470612), (199.0719, 0.001570269722033545), (201.0375, 0.0016762661018151143), (201.0887, 0.01135380619840761), (207.0794, 0.0012575012865593308), (211.0748, 0.007065400249061544), (213.0898, 0.008931497937674468), (215.0695, 0.0021244599532723755), (219.0779, 0.0010245452554614215), (223.0747, 0.016746560868029982), (224.0481, 0.0017576876272473933), (225.0831, 0.005437094894275874), (226.062, 0.02337666705276632), (227.0692, 0.0031973682360272346), (233.066, 0.001351813659562245), (235.0758, 0.006114213034629687), (236.047, 0.003580660871560216), (237.0707, 0.003245328983056679), (238.0614, 0.00225746274811004), (239.0695, 0.014735365157975322), (240.0719, 0.0020450587687214864), (241.0847, 0.0893956142207718), (242.0568, 0.014646693648229738), (243.0638, 0.007021060024408041), (247.0727, 0.003023252398209438), (249.0631, 0.0018350684709168932), (250.0636, 0.001987818756935926), (251.0688, 0.024376226234053038), (252.0407, 0.021824946920683583), (253.0789, 0.005396786411823728), (254.0563, 0.014719238189169896), (255.0672, 0.0017375289162406091), (257.0784, 0.016835232377775566), (262.0656, 0.0009072582096037689), (263.0699, 0.0107895410814461), (265.0798, 0.00405464535772017), (267.0634, 0.0756920443025712), (269.0792, 0.08830739246930093), (273.0533, 0.001368745188895659), (275.0683, 0.0035339069653227526), (276.0424, 0.0028350299324676025), (277.0736, 0.0019313922452397748), (278.0562, 0.016907785858277145), (279.065, 0.006553529901594827), (281.0924, 0.007125858502959052), (282.0531, 0.002462607803623867), (283.0623, 0.0016782864426965036), (285.0728, 0.005606374429364327), (291.063, 0.02264715414291771), (293.0781, 0.010644443060004364), (294.0527, 0.0033130372212674913), (295.0602, 0.00225302872564469), (296.1271, 0.0077143051335672825), (297.0714, 0.004594728961034964), (303.0645, 0.003202204538756578), (304.0363, 0.0026863024490885045), (305.0614, 0.0012583058470873178), (306.0503, 0.010833881306099602), (307.0856, 0.0010068091656000202), (308.0751, 0.0017629262102407304), (309.078, 0.004304532918151494), (319.0601, 0.010620261546357646), (321.0744, 0.02342503901962118), (322.0455, 0.005574129431314895), (331.071, 0.0010116454683293643), (332.0355, 0.0010781468657481963), (334.0472, 0.03241699521119316), (336.1182, 0.0013481931371863037), (337.0702, 0.024972736349063978), (347.0546, 0.0033601934077689484), (349.0699, 0.018185436916281834), (350.0425, 0.0011934225102858814), (355.0835, 0.001690372729739152), (364.1177, 0.0015283521185254251), (365.0671, 0.002483973355422632), (377.0857, 0.002831400470530239), (392.1131, 0.003802737456407457), (410.1245, 0.003722531711328581)]"
3218,mona_493,817,CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O,[M + H]+,Q-ToF (LCMS),P,50.0,,445.16121,"[(58.0654, 0.0033019446501849057), (68.0476, 0.0022191979104291145), (68.9962, 0.0017839542477175005), (70.0648, 0.010857535056713498), (71.0362, 0.0015411957730469402), (84.046, 0.0027777621157968647), (86.0598, 0.010247413393754642), (98.0602, 0.0821511954397644), (123.0083, 0.001847972176670381), (124.0408, 0.0011527842200911712), (126.0551, 0.007007771100378604), (131.0496, 0.002664755071176077), (139.025, 0.002260441869984872), (141.0691, 0.0012266842458969877), (145.0643, 0.002376458690296909), (147.0453, 0.0016352913937410422), (152.0534, 0.0015742732078937742), (153.0657, 0.001175548156902656), (154.0494, 0.00818075091535806), (155.0871, 0.0013040254485764667), (157.063, 0.0020838583301792547), (158.0728, 0.001236134941567512), (159.0462, 0.003300660479223306), (160.0561, 0.001346984980276237), (165.0694, 0.002709440207605497), (166.0541, 0.002173228603038095), (167.0855, 0.0048036120358201), (168.0558, 0.0038965960660907392), (169.0659, 0.002112641818373239), (171.0813, 0.0012984372983763798), (173.0551, 0.0011287160471468115), (173.0955, 0.004365358597417237), (174.068, 0.0017143481685645333), (177.0718, 0.0025715222528468), (178.0755, 0.0012786731046705072), (179.086, 0.0032508185937762117), (180.0555, 0.0020812799556704175), (181.0661, 0.001802424237876136), (182.0751, 0.0011265690738203867), (183.0817, 0.003118478756631964), (185.0946, 0.0030720780480585318), (186.0666, 0.0017439944591233424), (187.0748, 0.006951919696134647), (188.0834, 0.002793653731446663), (189.0764, 0.0015545090141879012), (191.0839, 0.0011003639601352394), (193.0635, 0.001414875487285192), (194.0655, 0.002113504620738064), (195.0808, 0.021921309976377062), (196.052, 0.009963842360710736), (197.0591, 0.004019053806382051), (198.0676, 0.0060496290742405485), (199.0745, 0.0027554195475821544), (201.0699, 0.006664044683852255), (204.0556, 0.0012571833062349845), (205.0664, 0.003787030198343614), (207.0789, 0.006002365563302292), (208.0522, 0.0025998743398583718), (209.0661, 0.0017637586528292154), (210.0674, 0.003234054143175951), (211.0746, 0.01629704246799519), (212.0547, 0.0019162840522761108), (213.0896, 0.012442984565007448), (215.0729, 0.001466864346058711), (217.0616, 0.0017925421410231997), (219.0767, 0.0035971233848113983), (220.0531, 0.0028280253698407336), (221.0602, 0.003125782478976063), (222.067, 0.0018453938021615436), (223.0747, 0.027945155305529237), (224.0457, 0.013087477866360374), (225.0703, 0.006453510874249341), (226.0618, 0.10032585637498878), (227.0703, 0.0035343896268201173), (233.0584, 0.0030510196508054216), (234.065, 0.0016060765043646454), (235.0742, 0.014655741555457288), (236.0461, 0.00773389955106386), (237.0618, 0.003352649337996825), (238.062, 0.0094998051772195), (239.0698, 0.016795451289880498), (240.0778, 0.0024795736054791227), (241.0851, 0.0551255165753263), (242.0568, 0.028585354660229316), (243.0626, 0.004182324105046707), (245.0537, 0.001257614707417397), (247.0735, 0.005177416144087671), (248.0471, 0.0030415689551348975), (249.0648, 0.0028254469953318965), (250.0604, 0.006045335127587699), (251.0691, 0.019214438110694763), (252.0411, 0.0731712788502801), (253.0853, 0.004190059228573219), (254.056, 0.03527517305658431), (255.0627, 0.0014548352758793498), (257.0797, 0.0044083181291170075), (263.0697, 0.012670704193807397), (264.0456, 0.0019248819781674475), (265.0477, 0.0011089518534409385), (265.0658, 0.0020967502027234406), (266.0583, 0.0024666817329349368), (267.0631, 0.040865058893986464), (269.08, 0.031107456396225797), (270.0492, 0.002337783072664351), (273.0532, 0.002033153642367335), (275.0685, 0.003246946015720137), (276.0411, 0.007381575208646175), (278.0551, 0.02733933762180887), (279.0648, 0.0031030085095789407), (281.1013, 0.005267649219311336), (282.0494, 0.0015124022522673185), (285.076, 0.0026273736570907565), (291.0632, 0.006844500801713947), (293.0775, 0.004898139057696615), (294.052, 0.003386589575208484), (296.1242, 0.0011721170126146314), (303.0646, 0.0017392691112880804), (304.0369, 0.0029895800963613784), (306.053, 0.011639514911642711), (319.0619, 0.002343371222864438), (321.0741, 0.0031176159542671386), (322.0468, 0.0038179706924496605), (334.0462, 0.02227362428620911), (337.076, 0.0015674008867320873), (349.0767, 0.0018840593872084643)]"
3395,mona_1619,849,C1CNC(C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O,[M + H]+,Unknown (LCMS),P,,,272.1281198560905,"[(272.0, 15.0), (255.0, 38.0), (237.0, 8.0), (209.0, 4.0), (161.0, 37.0), (145.0, 10.0), (143.0, 8.0), (123.0, 11.0), (107.0, 100.0)]"
3784,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,35.0,,647.3214595040905,"[(229.05, 0.00192978894157611), (231.1, 0.0032343279127215268), (257.08, 0.006845374732416678), (273.12, 0.0042535903570578345), (299.09, 0.005004492807132297), (301.14, 0.0026148796550680164), (329.16, 0.0046152048049046554), (355.2, 0.022417571944499018), (407.17, 0.003185728949988517), (411.11, 0.0024635003496012863), (449.21, 0.012884861551223415), (457.1, 0.00511397897570861), (463.15, 0.0036178334386201857), (467.19, 0.013582682946134218), (469.13, 0.00554243238647188), (475.2, 0.0022274306572883135), (479.25, 0.002968418641960389), (483.14, 0.0028260035213549567), (495.19, 0.0028633991766561645), (503.26, 0.003500945084776432), (504.32, 0.001930585330531599), (511.21, 0.011248547710679343), (513.23, 0.029929435744998), (515.2, 0.004771427848028197), (521.25, 0.0029613165452848714), (523.2, 0.0025008960049024936), (525.14, 0.04006429313441585), (527.19, 0.01151820039426024), (529.24, 0.024029278520505383), (533.17, 0.007031914417903751), (535.16, 0.0021775120742087697), (539.23, 0.011625882183995375), (545.22, 0.08540180456274164), (547.24, 0.014828827755123078), (548.28, 0.007367936695065013), (553.17, 0.008460251475086436), (557.25, 0.0025215674921384395), (559.23, 0.005379445808161143), (567.25, 0.058506368358908184), (573.23, 0.009683247142311164), (579.19, 0.01318906289577189), (583.3, 0.028836859349281055), (585.25, 0.029372671377449693), (589.22, 0.002223725717364953), (591.25, 0.38472896400419265), (601.27, 0.025482030477743774), (603.28, 0.0448485247623661), (629.28, 0.017686975381420587)]"
3785,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,35.0,,647.3214595040905,"[(231.06, 0.003575349425075426), (257.04, 0.006145017409505511), (273.08, 0.003942957164312786), (299.06, 0.005415719323685855), (301.13, 0.0032537722073131734), (329.16, 0.00556735474513679), (355.15, 0.020345719321683595), (407.12, 0.0033382067858928445), (411.15, 0.003289269412315883), (449.19, 0.01188790240093541), (451.12, 0.002202968413008064), (457.1, 0.004831098806684653), (463.21, 0.004311372958377968), (467.17, 0.012829171860504623), (469.1, 0.005936814574643228), (475.19, 0.0019862345214237357), (479.15, 0.0032671694703213477), (481.19, 0.001994154173829155), (483.17, 0.002827323059662278), (493.25, 0.0017901989900086953), (495.18, 0.0030809843417852817), (503.13, 0.002704995715307153), (504.24, 0.0018126099973573033), (511.16, 0.011207269953440882), (513.15, 0.03243867457383832), (515.2, 0.0046440019348694085), (517.29, 0.0020775590188229294), (521.15, 0.002769554290400718), (523.21, 0.003250382667592931), (525.22, 0.04408115713680174), (527.26, 0.012307790572440056), (529.2, 0.022330852600244637), (533.21, 0.007688180451886571), (535.26, 0.0022407968204343994), (539.19, 0.011536234079496407), (541.23, 0.0021586898688145157), (545.26, 0.08224452474205245), (547.22, 0.015306217454161624), (548.21, 0.00714248600971056), (553.24, 0.008362076725506692), (557.25, 0.002432105588653068), (559.25, 0.0061139359023451014), (567.23, 0.05933684971144147), (573.2, 0.008933700431449792), (579.25, 0.014560894139411454), (583.25, 0.02503554082566156), (585.24, 0.03092351098878766), (589.28, 0.0027341607738493663), (591.21, 0.35754638399183036), (601.23, 0.025317140782229682), (603.27, 0.05789620951920624), (604.24, 0.002031170950963829), (629.25, 0.01901558241488487)]"
3786,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,35.0,,647.3214595040905,"[(377.15, 0.004372902575335373), (391.22, 0.004500696002422988), (435.17, 0.017074807746079706), (447.2, 0.01684538734696416), (459.28, 0.003851034750569215), (473.18, 0.003984420467375866), (483.22, 0.007047569351218548), (489.22, 0.002813027911391029), (491.22, 0.056151058565835556), (501.21, 0.0034282859632011153), (503.26, 0.02532902231505625), (513.31, 0.004439206097112689), (515.22, 0.0034084095699953936), (525.29, 0.024728154549449037), (526.26, 0.01337120516877237), (527.23, 0.003654485486592409), (535.19, 0.019433525321796832), (541.27, 0.0028057215292535908), (547.21, 0.00268551258189342), (555.29, 0.003335886774841573), (556.27, 0.008716645354278631), (557.32, 0.013837964163838918), (569.27, 0.11152302926142842), (570.23, 0.03316149936062836), (581.32, 0.04485030006729961), (601.3, 0.0030275574486416956), (607.32, 0.0059579829935739225), (623.29, 0.03756499267086442), (625.31, 0.5056319818296091), (626.33, 0.008738615063889128), (651.23, 0.0037291117107906414)]"
3787,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,35.0,,647.3214595040905,"[(377.21, 0.005669533710617258), (391.14, 0.0039602573945296295), (435.12, 0.016743936595516207), (447.24, 0.016769151260523165), (459.28, 0.004062831587523199), (471.22, 0.002604032258404841), (473.21, 0.00520306011449522), (483.28, 0.007027745011913597), (487.19, 0.002635604486755379), (489.21, 0.003188189581181157), (491.27, 0.05711304186140794), (501.26, 0.0030570384620472644), (503.24, 0.022793685620382496), (513.25, 0.004462674617174232), (515.21, 0.003521502958065053), (525.31, 0.02638236499631674), (526.32, 0.015163669275848581), (527.28, 0.003709509775354536), (535.26, 0.020170851304152748), (541.24, 0.0031564017644632684), (547.17, 0.0024697665754107104), (555.28, 0.0028088136854688282), (556.25, 0.008026575091822755), (557.26, 0.012576654737504833), (569.29, 0.11928928203073894), (570.29, 0.040200409661933036), (571.31, 0.002938753840156326), (581.37, 0.04573264569145363), (582.33, 0.0032781036913260434), (601.23, 0.0026840705865304464), (607.36, 0.005412263396583169), (623.36, 0.04020662044170735), (625.33, 0.45869865393779125), (626.33, 0.025198454596530223), (651.29, 0.0030838493983699282)]"
3788,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,35.0,,647.3214595040905,"[(313.05, 0.001936465946597298), (367.16, 0.0013375176812868118), (381.14, 0.0027254297524951345), (393.0, 0.0016070552941110836), (393.33, 0.002006249288343835), (394.17, 0.0008399287394540608), (407.08, 0.0026679056096586833), (417.18, 0.0010082295799393186), (421.13, 0.0014202301681684442), (433.09, 0.017731001043004145), (434.12, 0.0018992539741642398), (435.19, 0.001309585553413593), (439.07, 0.004335514783091272), (445.14, 0.00214097247849878), (447.2, 0.0019479816685991414), (449.14, 0.0010663283514484407), (451.08, 0.05056012535815893), (452.08, 0.004507249778819364), (456.08, 0.000768116495522027), (456.33, 0.0008310247183863), (457.08, 0.00076963749132149), (459.15, 0.0010544517844270293), (461.15, 0.005487857693770224), (462.17, 0.0013974560815560723), (463.18, 0.006163268337887558), (464.08, 0.0010104314153983444), (464.33, 0.0008058322893031615), (465.31, 0.0009806705521995403), (467.92, 0.0009128099016516081), (468.46, 0.0013823400794344617), (468.92, 0.0008084916490134134), (471.17, 0.0032309545613997477), (472.17, 0.0009111091641820205), (473.28, 0.001826574340505923), (474.25, 0.0008996642495047718), (475.15, 0.0013435757925776006), (484.15, 0.0008950250080645115), (487.16, 0.002622785003740145), (489.16, 0.017015322818061635), (490.25, 0.0022851784034321147), (491.14, 0.0016741547659196246), (493.17, 0.0008721705823723114), (499.27, 0.003243547371743019), (500.22, 0.0012895130385703658), (500.92, 0.002136485745142262), (501.17, 0.002778529799223747), (502.08, 0.0009341800968859618), (502.33, 0.0011863848936570867), (503.15, 0.0036232067144635984), (504.18, 0.0015073231774197031), (505.16, 0.003831259059312083), (506.08, 0.001560442287658784), (507.17, 0.05843650338392765), (508.19, 0.004984267831178088), (513.17, 0.0010815423944810286), (513.42, 0.0006998963616338458), (514.08, 0.0006994565392137682), (514.33, 0.0008233094433641357), (515.22, 0.0018810987038023414), (516.18, 0.0015029399316914384), (517.24, 0.011245587973477224), (518.33, 0.00241983895633838), (518.33, 0.00241983895633838), (519.17, 0.010702160820724756), (519.75, 0.0007467925973845236), (520.17, 0.0012564541880606401), (523.0, 0.001624001393237599), (523.33, 0.002035389225773118), (523.75, 0.0016116373450199403), (524.25, 0.0024157716202121526), (524.75, 0.001510178618951909), (525.25, 0.0019812720045931185), (526.34, 0.0008167502340839087), (527.32, 0.001267573661380618), (528.17, 0.0009847283565705338), (529.23, 0.0023319874917063685), (530.22, 0.0024516722954608934), (531.22, 0.00430154633079637), (532.23, 0.0013769437442927677), (533.19, 0.0009419253288531468), (541.23, 0.009998620605232931), (542.24, 0.008613486359835625), (543.23, 0.004342478411129279), (544.25, 0.0007801210603994362), (547.1, 0.0013466164224972075), (549.13, 0.001432447155019637), (550.17, 0.0033200288140603344), (550.42, 0.004170133383066219), (551.12, 0.06464512789825595), (552.16, 0.005667038352015294), (554.17, 0.0006826847350401011), (554.42, 0.0007549558649026802), (555.25, 0.00243905088985192), (556.24, 0.0008094407394988438), (557.22, 0.00111636734306766), (558.31, 0.0007358256321482879), (561.25, 0.009910341573294715), (562.28, 0.00438382852701316), (562.92, 0.002843679346247301), (563.17, 0.0031153847525476203), (565.08, 0.0007814092090353287), (567.22, 0.01305620207068368), (568.28, 0.0043386983893393865), (569.23, 0.006969431515265266), (570.27, 0.002863535354078787), (571.17, 0.0021815409904534827), (571.24, 0.002621259922902724), (572.08, 0.001950541625719097), (572.33, 0.002698265611757902), (573.19, 0.010805308029148504), (573.92, 0.0009061703532915528), (574.25, 0.0018484075067087794), (579.29, 0.003627069798691957), (580.32, 0.0011360013971701288), (583.18, 0.002145638953525423), (584.08, 0.0017137537621991095), (585.21, 0.1309632122846307), (586.24, 0.03127207941739722), (587.26, 0.005730156273494713), (590.67, 0.0007415038349090407), (590.92, 0.0010976374440330905), (591.17, 0.0013976916520782813), (595.17, 0.0013438072780618518), (596.17, 0.000782258896930463), (596.42, 0.000789317842520809), (597.36, 0.012483075330301768), (598.37, 0.003936256789930522), (599.92, 0.0009172421678353611), (600.17, 0.0007770028147586392), (601.08, 0.0012362754622305212), (601.58, 0.0009629292323506557), (601.92, 0.0012743820579762448), (602.25, 0.0019253206013702569), (602.83, 0.0013057769363579992), (603.08, 0.0013311572771871772), (604.08, 0.0007635752949927438), (605.22, 0.0027782275064149016), (605.67, 0.0007376979412120852), (606.08, 0.0009432420727547411), (606.33, 0.0008983502289618158), (607.25, 0.0009629482958611234), (611.15, 0.0011106319497755038), (613.33, 0.0010410501365681975), (615.25, 0.001113468327797242), (616.24, 0.0015107055888484103), (617.17, 0.0021080429875243714), (623.32, 0.020683347845634928), (624.27, 0.005518905343925602), (627.11, 0.0014954139300946327), (628.19, 0.0018475945841552614), (629.16, 0.005714176966684775), (630.17, 0.001103236669393334), (635.08, 0.0009294632397245115), (638.0, 0.00075020768911689), (639.26, 0.02008670490341172), (640.42, 0.010047605657059148), (641.32, 0.13616793191253723), (642.33, 0.02692894467683612), (649.17, 0.0008739325954112596), (650.08, 0.0006811841644304248), (651.95, 0.0007781724972937677), (653.2, 0.0037958227167111643), (654.08, 0.000820880207458816), (655.1, 0.0016244221521472086), (656.13, 0.005849495210702179), (656.67, 0.0011721076859960572), (657.22, 0.0029521153171465308), (658.25, 0.0011588204192000318), (658.5, 0.0010788571628637133), (662.25, 0.000756192269724446), (662.58, 0.0007662523565341443), (662.92, 0.0009487868309422195), (663.17, 0.0007467817039499705), (666.21, 0.00281034815987375), (667.28, 0.02423106714368417), (668.28, 0.003211383144545959), (670.25, 0.0007446098254359656), (675.33, 0.0012016384253899291), (675.58, 0.0014367664018199028), (676.08, 0.0009002266230635705), (676.58, 0.0007153909106061734), (685.22, 0.0008474302308231224)]"
3789,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,35.0,,647.3214595040905,"[(313.02, 0.0016961784225899945), (367.18, 0.0011026853068960276), (381.11, 0.002381801899394655), (389.11, 0.0007637208569734929), (391.25, 0.0010715084811883497), (393.15, 0.0033175157954337957), (407.11, 0.0025019982223890725), (417.2, 0.0011033520288066658), (421.06, 0.001519009197054484), (433.1, 0.016472925537695273), (434.14, 0.0016391843061699266), (435.11, 0.0016665865766971513), (439.07, 0.004440831599632862), (445.11, 0.0024129105376341996), (447.15, 0.002596656065651913), (448.2, 0.0007765946509570862), (449.08, 0.0012664625136901307), (450.17, 0.0011482815091983236), (451.08, 0.04789175311561005), (452.03, 0.0021427517888895136), (455.25, 0.0007930354071625932), (456.18, 0.0008645610306804316), (459.17, 0.0014956102885452269), (461.14, 0.00515401342050292), (462.14, 0.001358665608100167), (463.14, 0.006144327295192109), (464.19, 0.0007651937062851753), (465.21, 0.001021724053065591), (467.58, 0.0008830110442802706), (468.42, 0.0014520839547200483), (468.67, 0.0010104413000051112), (471.21, 0.0030372365111410375), (473.13, 0.0021547376305103027), (474.24, 0.0014536477206559084), (475.16, 0.0008969864446934863), (484.18, 0.0015140133285559071), (487.21, 0.0029992666983301997), (489.18, 0.016316823209258858), (490.17, 0.0016487487350334436), (490.42, 0.001135833508071297), (491.14, 0.002485283201033962), (493.08, 0.0009131802107366433), (495.18, 0.0010259062177777752), (499.22, 0.0034216441203818353), (500.17, 0.0011810054327940956), (501.2, 0.003192599384367474), (502.17, 0.0017372787978266922), (503.22, 0.0035596752544858213), (504.17, 0.0016458591016616554), (505.16, 0.004002730147429655), (506.33, 0.002099395166096134), (507.13, 0.05602452698985984), (508.12, 0.0033688170159032554), (511.25, 0.0008484506048761043), (513.2, 0.001249900535319053), (514.08, 0.0007627783546361817), (514.33, 0.0007631253530851276), (515.19, 0.0026458298371156096), (516.18, 0.002029369666877231), (517.19, 0.0113724044283045), (518.24, 0.0026118633863227393), (519.17, 0.013412111315350762), (520.18, 0.001090388833475964), (523.23, 0.0021698525192798816), (523.92, 0.0014602588745107126), (524.25, 0.0031199388183244816), (525.25, 0.0014200616044075156), (526.26, 0.0009049719548504468), (527.25, 0.001644090773321395), (528.17, 0.001119001810381825), (529.21, 0.0029536386752094415), (530.23, 0.0027737661953817078), (531.17, 0.004162169115973402), (532.17, 0.0009677801893866924), (533.16, 0.000891305670959436), (539.14, 0.0009018141174373339), (541.23, 0.011355990947086248), (542.24, 0.010507437303369407), (543.21, 0.004588807497144843), (544.2, 0.0010504991646179023), (547.2, 0.0019039077560658424), (549.21, 0.0016470910219192661), (550.33, 0.004977780636196442), (551.1, 0.06278465834031918), (552.1, 0.0034856479085260206), (554.12, 0.0009762642256995619), (555.19, 0.0026201292227375815), (557.25, 0.0014722765369499639), (560.5, 0.0007686318699561702), (561.18, 0.009744884725016603), (562.22, 0.0038007528057101302), (563.11, 0.0038101005499526896), (567.21, 0.01316223606546017), (568.17, 0.003670476859648521), (568.42, 0.003032443689769792), (569.2, 0.007701347217538312), (570.25, 0.003329569824522718), (571.2, 0.0036128008685471186), (572.2, 0.0024894532435295893), (573.24, 0.011030976137866745), (574.26, 0.0015368788595366539), (579.08, 0.0020618329628170266), (579.42, 0.0035461180705438243), (580.33, 0.0014227118240023018), (582.33, 0.0009937580994684632), (583.2, 0.001611957807782779), (584.25, 0.0035871108611085782), (585.19, 0.12679467124270644), (586.21, 0.030799044405062696), (587.17, 0.005371432950839064), (590.92, 0.0011694726590171269), (591.25, 0.0015517588803604398), (595.23, 0.001371203010574302), (596.42, 0.0008969243183336315), (597.34, 0.01464671361337481), (598.28, 0.003561176894061827), (600.14, 0.0010324173633459838), (600.92, 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3792,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,,,647.3214595040905,"[(50.780488, 0.003711060586347456), (51.321707, 0.002582037993769284), (52.729761, 0.006587311658264188), (53.673592, 0.010429387295569406), (54.394325, 0.007448022056987143), (54.732583, 0.008469123151562005), (55.648362, 0.008112306834789801), (57.673583, 0.00381629360171044), (58.104492, 0.004668257987339619), (58.211353, 0.002094035859226661), (58.87417, 0.006170318492853697), (59.008671, 0.0038381311115886275), (59.801873, 0.0021971058282959617), (61.812233, 0.007792681403048608), (61.956193, 0.0045814377628097345), (65.757945, 0.004885290095840254), (67.724192, 0.007281610736329947), (68.153356, 0.008815263727705434), (69.518836, 0.0071731700571745945), (69.960072, 0.00867729665346601), (70.342778, 0.008511388875974347), (72.547472, 0.004477242484231371), (72.844048, 0.0038053682788170133), (73.001217, 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(152.1527, 0.004487788116812402), (159.088526, 0.008006036082642196), (159.691603, 0.007928307157948167), (162.389679, 0.00799455279639019), (170.232587, 0.008258760957066444), (170.707786, 0.007531769729928084), (174.790194, 0.006751436705294025), (175.286251, 0.00906007015128187), (177.572731, 0.003566402330441307), (182.892237, 0.0041057020648834), (184.668663, 0.00644655852034863), (192.245374, 0.003837945957828382), (192.847948, 0.004541358854430567), (195.593409, 0.006903994020944717), (196.976255, 0.00691337994044637), (197.388102, 0.006580073772589171), (197.478599, 0.004318186646907725), (204.466918, 0.007552986724501663), (208.478874, 0.003276399623781071), (209.51798, 0.00714838635063844), (211.097894, 0.005674208375066794), (215.742664, 0.007252266367408817), (219.980834, 0.018922215758118022), (219.992584, 0.06255194602901), (228.925472, 0.002843161092467386), (238.716669, 0.003946773833529653), (243.376163, 0.003894726235797295), (244.757974, 0.002389585046941289), 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0.004002434431664648), (434.089349, 0.005618493356738755), (448.665546, 0.00851842346782477), (460.858688, 0.00951999271725207), (471.395498, 0.006653270808793398), (498.909906, 0.004120540012000942), (513.497879, 0.005221342294128126), (529.000172, 0.00509646421459527), (547.014246, 0.008881521251017203), (581.555256, 0.0048775286503769735), (618.954045, 0.007272016518848017), (634.253211, 0.00838163925088475), (673.758529, 0.008952994355588871)]"
3793,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,,,647.3214595040905,"[(50.22681, 6.75571111166686e-05), (50.832198, 3.053426195711405e-05), (52.45454, 6.360497986231722e-05), (52.562597, 5.280152287657249e-05), (53.548192, 4.877069273938095e-05), (53.60496, 5.9674558644611376e-05), (53.9076, 6.250048174797456e-05), (54.260754, 7.986851106441922e-05), (54.999625, 7.557806507234126e-05), (55.055005, 0.0005248482771700544), (55.53525, 6.829253860803681e-05), (56.259949, 6.376961430687935e-05), (57.030479, 7.130571077746791e-05), (57.034261, 7.489781725744717e-05), (57.070626, 0.0033307592496703378), (57.40502, 6.783029574445851e-05), (57.66606, 7.168654100362537e-05), (58.07405, 1.0424435929307728e-05), (59.049805, 0.00021184563300247363), (59.06112, 0.00016481717070389852), (59.56693, 8.276137344743955e-05), (60.045137, 0.00023583431891095258), (61.011195, 0.00027081732921068515), (61.916945, 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(61.441289, 0.0007401106988284136), (62.677897, 0.0006939231430887026), (62.990394, 0.001315452722323785), (63.394686, 8.881971170081728e-05), (63.40399, 0.0006833247373927353), (64.918399, 4.4696095663092906e-05), (65.376647, 0.000521616819354975), (65.413267, 4.873860529837068e-05), (67.054892, 0.007325117850643112), (68.236924, 0.000572477114492979), (68.426145, 0.00020540217435645834), (69.034135, 0.00010145945921882242), (69.070564, 0.004769262476180917), (69.166437, 0.00043388933851834765), (69.704905, 0.0005854583410857653), (70.065882, 6.0323785085433795e-05), (70.777457, 0.0005728562567010081), (71.04975, 0.0010245753224989256), (71.086163, 0.004568286975418865), (71.347641, 0.0005504542250451397), (73.047434, 0.10742144784220098), (73.049636, 0.0013163139526373875), (73.065507, 8.096067122974932e-05), (73.368668, 0.0007510756923546607), (73.820495, 9.432104003056485e-05), (73.829681, 0.0005365163548678558), (74.047024, 0.002694375356796981), (74.050794, 0.0020823996590291233), (74.342178, 0.0007365126141654614), (75.026787, 0.0027506114364872396), (75.044305, 0.0006325548337745262), (75.424507, 4.841470235243848e-05), (76.034524, 0.00020996192435500768), (77.155141, 0.00023402615562488478), (77.862438, 4.673743748513068e-05), (78.507549, 0.0007526575439510739), (79.021646, 0.0022575332286319956), (79.054822, 0.0006563805318671665), (79.216647, 0.0005603445638360459), (80.984864, 0.0008073368808004179), (81.000751, 0.0007494938407582478), (81.034114, 5.410936809952542e-05), (81.070449, 0.0059466973912798895), (81.783532, 0.0007720866989559058), (82.649981, 0.0006995851674536413), (83.049627, 0.0007286535736943933), (83.086118, 0.0027978510490823424), (85.029131, 0.00014005914904685046), (85.065273, 0.00020147767587202407), (85.101747, 0.0031691191513871326), (87.044592, 0.0005923456727190367), (88.745698, 0.0008451230469502907), (89.060267, 0.004276701508688945), (90.388632, 0.000794129675408144), (91.057862, 0.25108755498619684), (92.057387, 0.00913112535089453), (92.06115, 0.004763778723980018), (93.037112, 0.0033763417105172407), (93.054714, 0.00406958942808303), (93.070341, 0.0017495956592726686), (94.245505, 9.679927419827862e-05), (95.016052, 0.0002805024620528298), (95.049794, 0.00014388823426038998), (95.086032, 0.004176361899965361), (96.020069, 0.0001017708077870053), (96.045409, 0.0007112808257648984), (96.995512, 0.00017919616624254898), (97.065317, 0.00019204933818229238), (97.101641, 0.0010147000489613184), (98.426066, 0.0006830786715888488), (99.04468, 0.000492892403064554), (101.021773, 0.0005714526772686352), (102.652637, 0.00021335160634732134), (103.817123, 0.00024763761198068655), (104.808462, 4.993378206010497e-05), (105.070202, 0.0002746445893950018), (105.073529, 0.004818475636958212), (107.05278, 0.00013638824899295227), (107.085783, 0.002052866740811647), (109.028793, 0.00041428693310057525), (109.068417, 0.001188595756918109), (109.101441, 0.006038798817324376), (110.104843, 6.609628797456646e-05), (110.112838, 0.0005431827294527393), (110.235959, 0.0006009705302328126), (110.85487, 4.258947107675871e-05), (111.028155, 0.0007528458596173135), (111.080692, 0.0008315994712387342), (111.117292, 5.741619119869363e-05), (117.069892, 5.782044216222141e-05), (117.090884, 0.00010475874969134106), (119.085695, 0.00026885199950147027), (119.811646, 0.000758239220298417), (121.101371, 0.0007197148567368848), (123.08057, 7.131137649162976e-05), (123.116982, 0.0005249964578450891), (125.09607, 0.0005148726076280456), (126.527778, 0.0006058667375550435), (128.544137, 9.804969022210988e-05), (131.085348, 0.0001950774540954259), (133.085942, 0.00022090934175240587), (133.101216, 0.00027121724426944026), (135.080085, 0.00010335768113451807), (135.116801, 0.0003906395071719752), (136.225226, 5.298951760428699e-05), (138.021865, 0.0008060412690166892), (138.743893, 0.000459967291979214), (138.792146, 0.0007564564986580149), (138.872069, 0.000606948924917034), (142.920674, 4.979568390486256e-05), (143.085812, 5.4747130489190365e-05), (146.463731, 0.0007104070410735465), (147.080759, 6.676166999527988e-05), (147.116969, 0.00015506163045727573), (149.044773, 0.01657054830006956), (150.044119, 0.0005850817097532861), (151.844744, 0.0007139122233411539), (157.436836, 0.0008668672292120954), (158.869806, 0.0006177883746657881), (159.080536, 0.00014196239271364584), (159.394218, 0.0004771040176070219), (159.576312, 0.0006315178421724333), (160.165961, 4.5476977959099976e-05), (161.067593, 0.0007602278337339076), (163.271606, 0.0005740539443382923), (165.47043, 9.945829140558244e-05), (167.055378, 0.07588872270603254), (168.054982, 0.00440686529719379), (168.943609, 0.00020507827141052614), (169.052292, 0.0017126556581830994), (169.170791, 5.635660171665188e-05), (172.38899, 0.0008173854047509655), (173.059976, 5.171650370050697e-05), (173.117315, 5.349169271425938e-05), (174.63546, 0.0006230737676982476), (175.075657, 8.896032073160955e-05), (176.714321, 4.907757349760204e-05), (179.583919, 9.894356191786073e-05), (181.070852, 0.0005019993486839034), (183.116801, 0.00017118898411403916), (186.659186, 0.000736284124490424), (188.078339, 0.0005307589172320223), (193.085322, 0.00012756754318628716), (195.028822, 0.00016052529565377537), (198.21998, 0.0008124515342954867), (199.075613, 7.442235129790875e-05), (199.111992, 0.00017663005143059006), (199.132928, 4.8038071019959184e-05), (200.887159, 0.0006878568677602361), (201.1275, 0.0005079777433681247), (202.232591, 0.0007008757574862704), (205.084889, 0.00010891675960191247), (206.621836, 0.0007865568747497603), (207.031461, 0.0005257045247501502), (209.334714, 0.0006997584178665819), (211.111692, 0.00028071337559901823), (213.090464, 7.657919339524017e-05), (215.070231, 6.421313131216998e-05), (215.955379, 0.0007504103103339474), (217.048432, 9.680178507382847e-05), (218.933491, 0.000919625746265795), (219.066139, 4.8871681702513354e-05), (219.173983, 0.00018318594749127962), 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(253.08486, 0.00013085679015660635), (255.064876, 0.000281336072735384), (255.100853, 0.001352563462950745), (256.104504, 6.718851883875642e-05), (257.117032, 0.0003000320520796562), (261.112885, 5.205296102418847e-05), (266.999077, 0.0010001168837677201), (268.978156, 0.0051404100564593136), (269.114169, 0.0001311103885871424), (269.978369, 0.00040793441795942444), (271.13144, 0.00016075629620436268), (272.38777, 0.00010774166984457706), (273.07541, 9.404233284453017e-05), (273.111273, 0.00029935411568119346), (274.115561, 5.092557790230045e-05), (281.051307, 0.0009887124870202471), (283.029888, 0.006936710511834965), (284.030166, 0.000655735236850852), (285.009338, 0.034039598350403925), (286.009484, 0.005791033150690647), (287.006408, 0.0023961109611044273), (295.096223, 0.00020786032151977319), (296.030066, 0.0007217712638122217), (297.111401, 0.00040851694108699245), (298.116596, 0.0001500725207397), (299.061272, 0.03141920091993253), (299.173249, 0.000704466309522573), (300.061346, 0.004784721936941417), (301.059993, 0.0008970956599568835), (302.312326, 0.0007228258315431638), (303.019852, 0.003379427576568021), (304.019894, 0.00022513012355172385), (304.115824, 0.0009812099908772596), (306.30754, 0.0007450069061506443), (311.091697, 6.822048868974969e-05), (311.125898, 7.956964617512579e-05), (321.111034, 6.351008615820864e-05), (322.052036, 0.0008864746563809674), (324.985971, 0.0040625765526722665), (325.106165, 7.612974667181489e-05), (325.98732, 0.0005843661102215754), (326.983641, 0.00019315412342423165), (335.126639, 5.6790983186778e-05), (337.075289, 4.926588916384169e-05), (337.103724, 9.740188433024548e-05), (341.017489, 0.00023189442228305196), (342.996737, 0.01670317023573772), (343.996788, 0.0034030825351232708), (344.975548, 0.0005819029413071607), (344.996735, 0.0003396134942476803), (345.507756, 6.232244202312392e-05), (350.635143, 0.00010319949597487677), (350.874798, 0.0006984427190784542), (355.097594, 0.00011125438473883396), (358.841499, 0.00013041487605983064), (359.028044, 0.025168664989239396), (359.052919, 0.00014643426206795), (359.126567, 6.152649447381768e-05), (360.027813, 0.00724276866523429), (360.838275, 0.0018789559676015573), (361.026352, 0.002136817864821282), (361.905322, 0.0007714489365662408), (362.382362, 0.0009460552223036421), (367.840143, 5.654491738289153e-05), (374.147271, 5.342892082551283e-05), (375.124208, 6.80346838990599e-05), (376.851448, 5.2050450148638604e-05), (376.898003, 0.0009614544220509454), (377.139276, 6.28647911418941e-05), (378.849573, 0.0004572881877675113), (379.152042, 6.449937112485424e-05), (385.144771, 0.000125624125510694), (386.147313, 7.600420289432179e-05), (387.121384, 0.0005071114913034224), (389.137985, 0.0006127942431971126), (391.080275, 0.00012620915951381184), (393.170558, 0.0001947209097673455), (400.98439, 0.0017259432115929688), (401.136196, 5.209313503298627e-05), (402.963145, 0.0029288384047675415), (403.151044, 0.0002819838786272484), (405.163335, 0.00027969898187687396), (407.110522, 0.00013204694516724092), (417.130808, 0.0002493826704878406), (417.167554, 5.608793803281665e-05), (418.99493, 0.007669037496458806), (419.110822, 6.934536093608784e-05), (419.994914, 0.0018752549370410607), (420.992367, 0.0008010873115568115), (429.12968, 0.0007982198916788691), (429.166456, 0.0007902579053102568), (430.169421, 5.677340705792897e-05), (433.122194, 0.002144061740782633), (434.128833, 6.30957916924814e-05), (441.17257, 0.00038323493517543225), (443.149645, 6.261621446245777e-05), (443.183213, 0.00011151049404491988), (445.125047, 0.0034638356799277306), (445.16182, 0.00018602323686262368), (446.130184, 0.0002107001217666671), (447.139935, 0.0014542714988490036), (447.346822, 0.0002580251041304655), (448.1487, 0.0007569536520168877), (449.155551, 5.371516063819709e-05), (457.197243, 0.0001467456106361329), (459.142847, 0.0016459065425655688), (460.183606, 0.00012843881700208928), (461.156607, 0.0002889088733937677), 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(684.710057, 0.0008563039757738261), (685.434198, 0.005961165056198194), (686.439014, 0.0008759314899470971), (709.494515, 0.00030140299012988085), (709.550712, 5.400391132643122e-05)]"
3795,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,,,647.3214595040905,"[(50.071677, 0.0008099629752918114), (50.313339, 0.000579080316085182), (50.50087, 5.017109299024186e-05), (50.790587, 0.00012817093837189425), (52.023799, 0.00011818984835802194), (52.085685, 0.00023531358312691127), (52.327502, 0.0007591507973858453), (52.784505, 0.0005672716027756538), (52.864884, 0.0006927117319208996), (53.002967, 7.675663651193303e-05), (53.017727, 0.0005981959806717217), (53.039366, 0.0007186278552819725), (53.221257, 0.0007036880974116697), (53.63697, 5.1081362732458044e-05), (53.650785, 0.0002311341345050627), (54.240043, 0.0005117770256509726), (54.344473, 6.303883607767912e-05), (54.825512, 0.0007056219778756777), (55.018649, 0.0003791751633587965), (55.05498, 0.007629491369638711), (55.065208, 0.0007451779797475464), (56.058294, 6.218523682525071e-05), (56.965536, 0.000592125154453206), (57.03421, 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0.000199389657268989), (221.096182, 0.0003291591511274793), (222.176995, 0.0001788094115480254), (222.409833, 0.00019252947391451498), (223.111528, 0.00034656997448681326), (224.082341, 0.0003425651320769147), (225.054565, 0.00010943211341931853), (225.090879, 0.0012564541007339613), (227.070164, 0.002132819165984333), (227.106729, 0.007238836502238917), (229.049517, 0.002439904358605091), (229.085955, 0.0026418151887993477), (229.122259, 0.005072745705676476), (231.065227, 0.007895102318954522), (231.079224, 0.0003432447287864902), (231.116737, 0.00010851056445532635), (231.137795, 0.0029172140707077283), (233.094877, 0.0002299167275573752), (235.075072, 0.0005970072966433084), (237.0544, 0.0003705332909751932), (237.090838, 0.0044953986275024305), (238.872077, 0.00021388761895911268), (239.070119, 0.003142347752189113), (239.106702, 0.00038214182536540223), (240.076422, 0.00021312098030643885), (240.908782, 0.0001741231463738011), (241.049371, 0.0033273085335060316), (241.085498, 0.0008693977533505455), (243.0651, 0.005359216261878473), (243.138527, 0.00020965360667804961), (245.549576, 0.00016687705678209393), (247.111872, 0.00018825102763452765), (249.037729, 0.00012956406269907985), (249.075605, 0.0007363167092023596), (249.090239, 0.0006905067780236727), (251.069944, 0.0010287109870143775), (251.105866, 0.00036664562041177325), (252.268472, 0.00015311529949880548), (253.049618, 0.0050519752459190215), (253.086259, 0.0008235239102555977), (255.064958, 0.0065824854696349645), (255.101209, 0.003973808913759412), (256.053106, 0.00017906171144602723), (257.044908, 0.0001370116269982384), (257.080793, 0.0009967318988570327), (258.610458, 0.00016043625733527553), (261.091163, 0.000315603433688518), (263.06957, 0.00048671876354609237), (263.106501, 0.00019125245295912826), (265.085512, 0.0016472158175482243), (267.065135, 0.005886946389061883), (267.101137, 0.0004175563311930058), (269.043894, 0.00010945372173386391), (269.080721, 0.0029065617803217675), (269.097201, 0.0001255123515505899), (269.895901, 0.00020219539039284754), (273.090989, 0.00011271079472350858), (274.098286, 0.00013429354450239495), (275.069394, 0.00023141804890459232), (275.104962, 0.00020274168510565002), (277.08555, 0.0012484231119420772), (279.065419, 0.0011857809124174478), (279.101294, 0.001156749989654486), (279.139896, 0.00014169941388475466), (280.072122, 0.00015350729258520635), (281.080212, 0.005048178878093117), (281.116874, 0.00013444693310142139), (281.912015, 0.0003750582546464731), (283.060102, 0.0007449557742260984), (283.096545, 0.002851149844581009), (287.106787, 0.00024262941638660785), (289.085023, 0.0012059481654223818), (289.12313, 0.00018926692276061938), (291.06603, 0.0004019767364057791), (291.101098, 0.0005847922077335366), (293.080303, 0.002030723531866862), (295.096351, 0.00501383778811624), (296.079741, 0.00014412471893563098), (297.11219, 0.0024988262759184122), (300.458013, 0.0001279787428333483), (301.085863, 0.00015239552958472307), (303.100846, 0.000313373212153467), (305.080086, 0.0013169774680633092), (305.116492, 0.0010223727509760352), (306.087672, 0.00031031670084389853), (306.238676, 0.00011172898595275604), (307.060283, 0.00018540938210057957), (307.095659, 0.002987898519695202), (307.133027, 0.00023963499093855015), (308.102734, 0.00011445072055810012), (309.075078, 0.0021375489521301065), (309.111106, 0.0005488801019864723), (311.090484, 0.0009640881267705734), (315.100966, 0.00034468000782023755), (317.08175, 0.00015147367627827254), (317.116635, 0.0002986311678117179), (318.697827, 0.00010781301154070613), (319.095674, 0.001727729006229267), (319.132034, 0.0004389993877834931), (321.111477, 0.0004637740812659296), (322.155079, 0.00011117325662374359), (323.09072, 0.001136741299070371), (323.127155, 0.00161343045690036), (325.069513, 0.0001733501165295012), (329.117085, 0.00013248027213533245), (331.131866, 0.00019680670282466882), (333.111906, 0.0009129996799936435), (334.117086, 0.00019068120216473813), (335.09108, 0.0005796896020762405), (335.126422, 0.000246115659247417), (337.070862, 0.000693616853605917), (339.674777, 0.00013953645203300686), (343.096206, 0.00021484508033319435), (345.111454, 0.0009149864275619859), (345.148453, 0.00014076569122242706), (346.11749, 0.00011115256133657336), (347.090415, 0.00016639436964309407), (347.127587, 0.0017487115926802166), (349.143125, 0.0005497030439939475), (357.075681, 0.0001181682636872825), (359.127623, 0.0006410559980153167), (361.144588, 0.00018292838237981863), (365.140014, 0.00022681334750921536), (367.674093, 0.00020848767071997366), (371.128101, 0.0002384431858715114), (430.331643, 0.0001980639415202605), (437.805613, 0.00013920167532878252), (453.573602, 0.00011377842806752592), (475.732986, 0.00012296652688619278), (502.773251, 0.0001324915328062927), (522.178221, 0.00018412749166585863), (576.975327, 0.00013503187930643886), (579.35635, 0.00014365237944021625), (590.798515, 0.00013704845243570307), (612.840346, 0.00016053577731916767), (615.044178, 9.421225141790377e-05), (617.211644, 0.0001023199345093011), (622.139965, 0.00014117472748649757), (654.618978, 0.00012668133093324968), (657.418364, 0.00023193695279614005), (672.927484, 0.00011807878700451706)]"
3802,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,,,647.3214595040905,"[(381.09, 0.007551818657885272), (421.05, 0.004289142353349856), (450.97, 0.17422439257368258), (461.12, 0.018855258356993018), (487.12, 0.008321904340615974), (505.11, 0.014379107456083822), (517.1, 0.04219176453520843), (529.1, 0.010134274266058818), (531.16, 0.015065292939717213), (547.16, 0.007407556154156801), (561.07, 0.039881689691129124), (573.15, 0.044330375719456916), (583.16, 0.006400744175298922), (585.09, 0.47948450735690346), (595.19, 0.005238665523268731), (613.11, 0.005665680040985568), (617.08, 0.009199504834431315), (639.13, 0.09024270508434631), (666.16, 0.017135615940427926)]"
3803,mona_622,922,CC(=CCCC1(C=CC2=C(C3=C(C(=C2O1)CC=C(C)C)OC45C(CCC=C4C3=O)C(OC5(CC=C(C)C(=O)O)C(=O)O)(C)C)O)C)C,[M + H]+,Unknown (LCMS),P,,,647.3214595040905,"[(381.09, 0.004175810972781303), (389.11, 0.010925748292678414), (414.98, 0.026455327738750364), (421.05, 0.0023716999194939416), (438.94, 0.0023459979222265727), (444.99, 0.010592375306047048), (450.97, 0.1245713448257478), (471.14, 0.0036644515225068837), (471.19, 0.007043309684208196), (487.02, 0.011537752246384784), (489.07, 0.06406057641005466), (505.05, 0.010807878095389842), (507.0, 0.17374847897149756), (515.12, 0.005192333714096199), (517.1, 0.02333011970873586), (529.1, 0.005603791033461348), (531.16, 0.008330419256048768), (541.08, 0.044699991514682055), (550.4, 0.02381012187391835), (557.23, 0.0036596817790486625), (561.07, 0.02205275377625547), (567.09, 0.02507633100791503), (569.16, 0.01639965329930552), (573.15, 0.024512674064748222), (585.09, 0.26513304381441266), (595.19, 0.002896742886159623), (613.11, 0.0031328624209894245), (617.08, 0.005086906210553837), (629.08, 0.009406512089647885), (639.13, 0.049900096278292456), (666.16, 0.009475213363961078)]"
3827,mona_1188,929,CC(C)C=CC=CCC1C(=O)N2C(CC(CN2)Cl)C(=O)N3C(CCCN3)C(=O)NC(C(=O)OCC(=O)N4C(CC(CN4)O)C(=O)N1)(C)CO,[M + H]+,Q-ToF (LCMS),P,,,711.3227292160907,"[(187.082214, 16.041667), (197.099609, 12.569444), (231.109695, 5.972222), (259.105499, 30.0), (278.196014, 6.458333), (314.154999, 7.222222), (360.154297, 20.416667), (362.153809, 13.680556), (378.164124, 30.416667), (379.177032, 6.875), (498.222626, 18.541667), (525.267761, 17.5), (526.273743, 7.430556), (527.262939, 7.430556), (543.284485, 100.0), (544.284912, 28.333333), (545.283447, 37.916667), (665.331238, 5.902778), (683.343018, 17.847222), (684.346008, 10.277778), (693.33374, 24.236111), (694.332458, 13.75), (695.327637, 13.055556), (711.344482, 56.597222), (712.342346, 26.319444), (713.345764, 27.430556)]"
3846,mona_22,934,CCC(CO)NCCNC(CC)CO,[M + H]+,Orbitrap (LCMS),P,40.0,,205.191062978726,"[(88.4952, 0.29), (90.0915, 0.56), (98.0968, 0.53), (116.1071, 100.0), (119.6574, 0.27), (205.1912, 24.33), (218.2969, 0.62)]"
3870,mona_1715,941,CC(=O)NCC1C(CC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(C(O3)CO)O)N)OP(=O)(O)O)N)N)N)O,[M + H]+,Orbitrap (LCMS),P,,,590.243,"[(79.238754, 0.094817), (80.049728, 1.627277), (81.033714, 0.732448), (82.028976, 0.332161), (82.065376, 21.128375), (83.049408, 1.717988), (83.060715, 0.613982), (83.068665, 1.219946), (84.044617, 12.60884), (84.080994, 8.37723), (85.028587, 1.556057), (85.047974, 0.603515), (85.052422, 0.116298), (85.065094, 0.104532), (85.084305, 0.488196), (86.060234, 2.308093), (86.096687, 0.481925), (87.044449, 0.050038), (87.055481, 0.073271), (87.063644, 0.064945), (88.039299, 0.494069), (90.055023, 0.102038), (91.038956, 0.077698), (91.392624, 0.050994), (92.049614, 0.318472), (93.737152, 0.05198), (94.065422, 0.084472), (95.060387, 0.099183), (96.044495, 0.928335), (96.080681, 0.050205), (97.028488, 1.111064), (98.032005, 0.057507), (98.060158, 3.36576), (98.984253, 0.208777), (99.043892, 0.07175), (99.055412, 0.056096), (99.063553, 0.097947), (99.091759, 0.104713), (100.075783, 0.271407), (101.071075, 0.08907), (101.107559, 0.124443), (102.055099, 5.450037), (102.091362, 0.063029), (103.038994, 0.088882), (103.058243, 0.122894), (108.04451, 0.290676), (109.028603, 0.131667), (109.076263, 0.987095), (110.060196, 100.0), (111.044449, 0.562834), (111.057243, 0.36318), (111.063522, 7.222404), (111.09201, 0.090528), (112.05088, 0.458366), (112.065918, 0.246285), (112.075653, 0.327298), (112.087082, 0.47759), (112.112, 0.378559), (113.070969, 0.279973), (114.05529, 0.712863), (115.039001, 0.864815), (115.08622, 0.367984), (116.07058, 0.668532), (120.011421, 0.204162), (120.065651, 1.33327), (121.068451, 0.053747), (122.026733, 0.066255), (122.060349, 0.089739), (123.092194, 0.079963), (124.039841, 0.076761), (124.076752, 0.063605), (125.060638, 0.106109), (125.071045, 0.744967), (126.046265, 0.11094), (126.055099, 1.89904), (127.039268, 0.755679), (127.086754, 4.881803), (128.07074, 3.468537), (128.090271, 0.250391), (129.07431, 0.299518), (129.102356, 4.785087), (129.138824, 0.310073), (130.049866, 0.284397), (130.086914, 0.608639), (130.09613, 0.092627), (130.105804, 0.384379), (132.065918, 0.092852), (133.060699, 0.068292), (133.076248, 0.200625), (134.060257, 0.487823), (136.062286, 0.23491), (136.075684, 0.101799), (138.065674, 0.073884), (139.086639, 0.258903), (140.081894, 0.067317), (141.066193, 0.058758), (141.10231, 0.110062), (142.085876, 0.077323), (143.081467, 0.123849), (144.065735, 12.415131), (145.04982, 0.079452), (145.069382, 0.928417), (145.097382, 7.087725), (146.06044, 0.061802), (146.081253, 0.924222), (146.100525, 0.486908), (147.112808, 0.281552), (148.060745, 0.072137), (151.086639, 0.8189), (152.070801, 10.866776), (153.074814, 1.084456), (155.081497, 0.242632), (155.118637, 0.059047), (156.076935, 0.225785), (158.092392, 0.06232), (161.071503, 0.101414), (162.076447, 2.867436), (163.108002, 62.644905), (164.111679, 4.511327), (165.112778, 0.547959), (166.027161, 0.051494), (167.082077, 0.103038), (167.118576, 0.086515), (168.064896, 0.061748), (169.097412, 5.53682), (170.081421, 1.889376), (170.100571, 0.428293), (171.086304, 0.11546), (171.099655, 0.06067), (173.092178, 0.441875), (175.106537, 0.09588), (175.119522, 0.434565), (176.995087, 1.057756), (183.112274, 0.069473), (185.105133, 0.076902), (186.124008, 0.110222), (187.108002, 3.739), (188.111511, 0.335181), (191.081604, 0.082555), (195.088379, 0.08963), (195.112885, 0.056644), (199.107574, 0.083811), (201.124084, 0.060503), (204.134933, 0.055816), (204.933472, 0.077284), (205.118439, 1.54854), (205.13591, 0.095309), (206.121521, 0.103715), (209.092316, 0.072127), (213.123871, 0.071436), (223.107605, 0.091744), (224.032394, 0.090991), (224.258041, 0.049959), (225.016434, 0.123239), (226.118958, 0.096313), (226.155807, 0.117966), (227.104111, 0.069708), (231.124954, 0.075076), (232.92865, 0.513572), (233.091583, 0.120671), (235.600189, 0.052813), (237.123932, 0.483349), (238.125473, 0.078887), (240.132172, 0.11033), (241.118713, 0.226341), (242.042633, 3.692623), (243.044891, 0.289089), (244.66922, 0.079526), (250.049164, 0.056732), (250.938248, 0.294972), (251.102554, 0.120188), (252.110138, 0.067822), (254.150574, 0.061287), (255.133743, 0.235924), (257.197174, 0.073882), (267.074677, 0.535753), (269.112823, 0.304458), (277.66156, 0.069127), (285.084595, 12.4252), (286.088165, 1.422571), (286.139435, 0.105104), (286.673798, 0.105176), (287.09021, 0.228808), (287.196808, 0.546229), (288.2005, 0.076049), (289.139282, 0.757402), (290.145111, 0.065934), (290.515167, 0.122584), (295.120178, 0.085458), (295.153473, 0.099314), (295.18866, 0.080918), (295.686859, 0.073486), (296.160309, 0.35061), (297.165466, 0.088267), (303.212891, 0.11365), (305.159668, 0.408999), (306.165924, 0.706), (314.171265, 0.371386), (315.17569, 0.087212), (316.151123, 0.084047), (324.171265, 0.071293), (332.181427, 1.223693), (333.183624, 0.24312), (338.558044, 0.062805), (341.182068, 0.070647), (349.20813, 0.716613), (350.21051, 0.081557), (369.198853, 0.06267), (388.169281, 0.093344), (404.143585, 18.717653), (405.146606, 3.095038), (406.147858, 0.794174), (414.188446, 0.292838), (426.220642, 0.067917), (431.214264, 3.461538), (432.217316, 0.559081), (447.345428, 0.421902), (448.350464, 0.088527), (473.222809, 0.095654), (528.403687, 0.126007), (556.399536, 0.79837), (557.402832, 0.342661), (558.4104, 0.085109), (598.408508, 0.09392), (609.445251, 0.355476), (610.44989, 0.232194)]"
3889,mona_2526,947,CN1CCN(CC1)C2=NC(=NC(=C2)C3=CC=C(C=C3)F)C4=CC=NC=C4,[M + H]+,Orbitrap (LCMS),P,40.0,,350.177290318048,"[(70.0652, 0.11), (80.0491, 0.11), (84.0806, 0.41), (99.0525, 0.09), (123.1528, 0.09), (131.2107, 0.09), (138.8058, 0.09), (156.44, 0.11), (190.0804, 0.15), (192.5921, 0.09), (219.846, 0.13), (224.2371, 0.1), (252.0931, 0.54), (271.1346, 0.64), (279.1039, 0.65), (293.1194, 11.66), (319.0934, 0.09), (319.1352, 0.5), (350.1773, 100.0)]"
3912,mona_151,951,CC(C(=O)O)N,[M + H]+,Q-ToF (LCMS),P,,,90.054847717285,"[(42.0333, 0.005016874942990058), (43.0393, 0.006658761287968621), (44.0484, 0.9121590805436468), (44.077, 0.04560795402718234), (44.2029, 0.0027364772416309403), (44.2561, 0.0027364772416309403), (44.4615, 0.0027364772416309403), (44.58, 0.003374988598011493), (44.9963, 0.018972908875307854)]"
3913,mona_151,951,CC(C(=O)O)N,[M + H]+,Q-ToF (LCMS),P,,,90.054847717285,"[(26.8988, 0.0022686454296247283), (44.0484, 0.9452689290103036), (44.1904, 0.0033084412515360625), (44.2204, 0.0018905378580206071), (44.2339, 0.0017014840722185463), (44.3769, 0.0015124302864164857), (44.8019, 0.0015124302864164857), (45.9527, 0.002079591643822668), (90.0547, 0.03866149919652141), (90.0974, 0.0017960109651195767)]"
3914,mona_151,951,CC(C(=O)O)N,[M + H]+,Q-ToF (LCMS),P,,,90.054847717285,"[(42.0331, 0.023764397142440587), (43.0177, 0.03083539874617291), (44.049, 0.7289692374981775), (44.0768, 0.025295232541186763), (44.9965, 0.17619186470330953), (45.4454, 0.014943869368712637)]"
3915,mona_151,951,CC(C(=O)O)N,[M + H]+,Q-ToF (LCMS),P,,,90.054847717285,"[(43.0417, 0.0014443909484833895), (44.0314, 0.0029850746268656717), (44.0483, 0.9629272989889264), (44.2159, 0.001636976408281175), (44.2236, 0.0012518054886856043), (44.238, 0.0018295618680789602), (44.2938, 0.0012518054886856043), (44.619, 0.0013480982185844971), (44.6944, 0.0013480982185844971), (44.9246, 0.0014443909484833895), (45.0327, 0.002407318247472316), (90.0549, 0.02012518054886856)]"
3916,mona_151,951,CC(C(=O)O)N,[M + H]+,Q-ToF (LCMS),P,,,90.054847717285,"[(42.0316, 0.007846715328467152), (43.0158, 0.004927007299270073), (44.0483, 0.9124087591240875), (44.0774, 0.04078467153284671), (44.0952, 0.01806569343065693), (44.2349, 0.0020985401459854016), (44.9953, 0.008850364963503648), (55.0154, 0.005018248175182482)]"
3917,mona_151,951,CC(C(=O)O)N,[M + H]+,Q-ToF (LCMS),P,,,90.054847717285,"[(42.0333, 0.06884320254813957), (43.0167, 0.01802519183437093), (43.0397, 0.01911104676415231), (44.0486, 0.7239032865209208), (44.0769, 0.0274359345591429), (44.0941, 0.013247430143332852), (44.154, 0.007745765165773854), (44.9959, 0.1088026639640944), (55.0149, 0.01288547850007239)]"
4216,mona_1265,999,CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C,[M + H]+,Q-ToF (LCMS),P,,,593.3320241880905,"[(161.415375, 0.008939703908088271), (170.089355, 0.006561062204009969), (177.167358, 0.0034593757365039023), (178.797211, 0.013088912587543354), (179.529205, 7.66410299980526e-06), (180.519501, 0.003911600262138216), (181.186859, 0.0023096584097831853), (183.06369, 0.0014946337981963061), (196.874207, 0.01561573826925677), (199.091827, 0.004887583771314746), (211.778809, 0.010654062509124467), (213.188904, 0.07754726613730954), (224.893372, 0.04358967813719704), (226.890289, 0.02350281127087359), (237.382385, 0.005091978245722734), (239.467438, 0.005204394994403899), (258.437622, 0.013055696522202186), (277.37146, 0.017120593701362537), (281.102295, 0.017429738699019596), (286.090698, 0.02327286695655653), (293.624146, 0.005383239628902817), (295.056152, 0.007480837338845916), (296.835571, 0.013211548847701687), (298.32251, 0.01087634059800943), (299.321655, 0.12760858416126708), (303.052246, 0.007823198401844141), (315.203979, 0.016257026940867173), (349.131104, 0.007023506241121454), (352.829346, 0.006374553466511247), (367.146362, 0.02159683099295165), (373.128784, 0.007861523161707748), (391.282715, 0.026157384029700075), (392.348206, 0.0079279510475255), (393.341125, 0.004787939820155827), (409.14209, 0.0873888594433245), (415.26416, 0.004420031039680822), (417.217163, 0.0156055187577796), (426.578308, 0.010071537620332013), (436.973572, 0.04908533451478102), (454.13092, 0.004391925791294385), (506.893738, 0.011985182001253756), (524.371338, 0.022120592098926157), (525.04248, 0.21224322901703846), (525.733887, 1.0219511477170403e-05), (543.209839, 0.004371486768340044), (544.08667, 0.01119059853505351)]"
4217,mona_1265,999,CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C,[M + H]+,Q-ToF (LCMS),P,,,593.3320241880905,"[(319.401794, 0.00983194331447574), (449.337524, 0.008095316462797587), (463.088745, 0.014054419919630502), (472.458618, 0.0037498909717016), (480.921814, 0.004122577791605597), (486.254272, 0.004433785618583909), (578.27002, 0.012033475475446417), (583.416504, 0.011860577182730607), (584.672607, 0.013458894500146259), (596.528076, 0.0058092643364193106), (597.230957, 0.9099910142937293), (615.30249, 0.0025588401327331094)]"
4218,mona_1265,999,CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)CC(OC(=O)CC1(O3)O)C(C)O)(C)C,[M + H]+,Q-ToF (LCMS),P,,,593.3320241880905,"[(237.270325, 0.03929610856517182), (344.491638, 0.01171735333650616), (386.269348, 0.012015182006654126), (406.390503, 0.022141289871808818), (455.260254, 0.011751390898808785), (471.038391, 0.05474905970969982), (480.021057, 0.026123656484425946), (480.629211, 0.022302964770647537), (481.250916, 0.04054697841349704), (498.46936, 0.0698105824098464), (524.820557, 0.05966745576354039), (539.036377, 0.05149849364239164), (555.0354, 0.011725862727081815), (569.365234, 0.03430112799615035), (571.428101, 0.005258768154768063), (596.278564, 0.11131060904571818), (597.28833, 0.35220987482020794), (614.598389, 0.056527511773715726), (615.722168, 0.007045729609359627)]"
4310,mona_611,1023,CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,[M + H]+,Unknown (LCMS),P,35.0,,379.117173,"[(311.13, 2.631333), (317.2, 3.10311), (323.14, 1.615681), (337.19, 0.914074), (347.24, 85.653313), (348.17, 2.037424), (349.19, 100.0), (350.14, 3.215503), (351.17, 0.610583), (361.17, 0.731399), (364.08, 7.665626)]"
4311,mona_611,1023,CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,[M + H]+,Unknown (LCMS),P,35.0,,379.117173,"[(291.22, 0.50632), (311.15, 2.500502), (317.18, 3.249438), (323.16, 1.612131), (337.18, 0.937601), (347.22, 79.751829), (348.25, 1.692515), (349.17, 100.0), (350.13, 2.548267), (351.15, 0.716706), (361.15, 0.825619), (364.1, 8.206644)]"
4312,mona_611,1023,CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,[M + H]+,Unknown (LCMS),P,35.0,,379.117173,"[(369.11, 1.814511), (371.09, 36.891682), (373.14, 1.001812), (386.12, 100.0), (401.1, 0.580845)]"
4313,mona_611,1023,CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,[M + H]+,Unknown (LCMS),P,35.0,,379.117173,"[(369.13, 1.965228), (371.11, 38.710977), (373.13, 1.021913), (386.1, 100.0), (401.08, 0.653371)]"
4314,mona_611,1023,CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,[M + H]+,Unknown (LCMS),P,35.0,,379.117173,"[(134.93, 0.0291), (147.5, 0.031895), (159.0, 0.034483), (161.0, 0.03506), (166.67, 0.029847), (183.07, 0.04351), (190.17, 0.030169), (201.19, 0.075408), (202.02, 0.031167), (203.05, 0.041067), (203.25, 0.030256), (204.13, 0.029118), (211.64, 0.029838), (212.17, 0.045986), (216.12, 0.04217), (220.42, 0.056137), (225.28, 0.02829), (226.99, 0.049494), (227.33, 0.028175), (228.17, 0.036502), (231.42, 0.029002), (232.42, 0.035872), (239.08, 0.033552), (240.83, 0.032176), (241.04, 0.04472), (242.09, 0.040094), (243.16, 0.030811), (244.08, 0.028323), (245.96, 0.039092), (246.25, 0.028178), (247.02, 0.046403), (249.03, 0.044671), (252.33, 0.048346), (252.92, 0.036544), (253.07, 0.048312), (254.93, 0.059308), (257.08, 0.053082), (258.95, 0.076573), (259.67, 0.037525), (261.16, 0.030184), (264.08, 0.04915), (266.25, 0.030744), (269.0, 0.07841), (270.11, 0.029345), (270.95, 0.075748), (271.25, 0.030197), (272.17, 0.032043), (272.33, 0.029147), (272.79, 0.032997), (273.25, 0.029343), (273.53, 0.05626), (274.25, 0.029734), (275.17, 0.047466), (275.58, 0.038366), (279.17, 0.031381), (281.02, 0.062905), (282.17, 0.028663), (282.83, 0.029412), (283.15, 0.072873), (283.58, 0.02899), (285.25, 0.053477), (285.58, 0.03923), (286.18, 0.045709), (287.17, 0.126484), (288.14, 0.05409), (289.05, 0.033722), (289.33, 0.047063), (291.18, 0.047592), (292.25, 0.028655), (293.04, 0.033393), (293.43, 0.033543), (293.92, 0.044782), (294.83, 0.047378), (296.97, 0.080914), (298.13, 0.02872), (298.96, 0.042805), (299.33, 0.038541), (299.92, 0.031308), (300.25, 0.062129), (301.17, 0.033042), (301.42, 0.034987), (301.83, 0.036333), (303.08, 0.122374), (304.08, 0.043462), (304.83, 0.073062), (305.08, 0.12979), (305.33, 0.070934), (306.02, 0.075774), (306.83, 0.031947), (307.17, 0.057158), (309.09, 0.104014), (309.67, 0.030375), (310.17, 0.069131), (310.83, 0.037601), (311.08, 0.058626), (311.88, 0.058813), (312.43, 0.0295), (313.08, 0.053349), (313.19, 0.061505), (313.69, 0.048764), (314.25, 0.065552), (315.1, 0.151764), (315.6, 0.028747), (315.92, 0.029625), (316.25, 0.078009), (316.83, 0.078541), (317.17, 0.21617), (318.08, 0.063186), (318.33, 0.037922), (319.04, 0.04541), (320.0, 0.032655), (320.38, 0.034203), (321.04, 0.17015), (322.08, 0.071035), (322.9, 0.090332), (324.01, 0.212), (324.95, 0.126735), (325.92, 0.028798), (326.17, 0.046713), (326.75, 0.044861), (327.0, 0.067476), (327.25, 0.039813), (327.92, 0.093504), (328.01, 0.105918), (328.33, 0.050753), (329.06, 0.122296), (330.08, 0.139071), (331.12, 0.647675), (332.0, 0.146423), (332.08, 0.203301), (333.09, 1.216831), (333.75, 0.050971), (334.0, 0.078389), (334.33, 0.050584), (335.08, 0.109748), (335.33, 0.083954), (335.83, 0.044495), (336.17, 0.039365), (336.45, 0.050382), (337.08, 0.123204), (337.16, 0.123204), (337.67, 0.0593), (338.22, 0.15845), (339.16, 0.561038), (340.0, 0.118331), (340.67, 0.049713), (341.04, 0.116116), (341.77, 0.051819), (342.17, 0.121172), (343.08, 0.352194), (344.04, 0.220013), (344.42, 0.033322), (345.01, 0.206034), (346.17, 0.564581), (346.92, 0.088462), (347.17, 0.126622), (348.13, 0.059134), (348.92, 0.203216), (349.17, 0.204632), (350.12, 0.144171), (350.87, 0.040902), (351.25, 0.046649), (352.83, 0.065453), (353.08, 0.102917), (354.07, 0.081273), (354.83, 0.148145), (355.17, 0.180248), (356.16, 0.149015), (357.13, 0.211242), (357.58, 0.040693), (358.0, 0.108037), (358.12, 0.108037), (359.03, 0.761067), (359.92, 0.39775), (360.17, 0.324231), (361.08, 0.505003), (361.83, 0.141678), (362.08, 0.223764), (363.08, 0.171976), (364.04, 0.074927), (364.89, 0.041423), (365.99, 0.090398), (366.5, 0.054131), (367.08, 0.055996), (367.12, 0.055996), (367.5, 0.045174), (368.58, 0.055656), (369.05, 0.259272), (370.05, 0.309966), (371.07, 0.796934), (372.1, 0.654625), (373.13, 1.175514), (374.1, 0.722063), (375.06, 0.46288), (376.12, 0.177177), (376.75, 0.300674), (377.08, 0.442132), (377.58, 0.492121), (377.83, 0.450333), (378.08, 0.573687), (378.75, 0.1071), (379.0, 0.100939), (379.92, 0.038989), (380.25, 0.063719), (380.67, 0.033197), (381.12, 0.104063), (381.58, 0.041582), (381.75, 0.046562), (381.75, 0.046562), (382.25, 0.074103), (384.17, 0.182055), (385.1, 1.610718), (386.14, 0.914679), (387.1, 3.0617), (388.1, 1.441226), (389.07, 2.682578), (390.1, 0.990612), (390.97, 0.335588), (391.5, 0.061437), (391.95, 0.081728), (392.25, 0.035139), (392.77, 0.088005), (393.92, 0.032275), (394.33, 0.088483), (394.79, 0.048643), (395.17, 0.084381), (396.45, 0.03516), (397.0, 0.067813), (397.0, 0.067813), (398.0, 0.087749), (399.09, 2.97581), (400.08, 1.075621), (400.67, 0.195168), (401.13, 0.43331), (402.1, 5.529512), (403.08, 2.758874), (404.0, 0.042423), (404.86, 0.209493), (405.42, 0.097227), (405.92, 0.089351), (406.17, 0.109202), (406.58, 0.073563), (407.0, 0.096301), (407.33, 0.076364), (407.92, 0.085772), (407.92, 0.085772), (408.25, 0.108053), (408.75, 0.030275), (409.0, 0.033653), (409.33, 0.039689), (409.83, 0.032908), (410.1, 0.086739), (411.08, 0.031744), (413.0, 0.044111), (413.42, 0.044102), (413.92, 0.048605), (414.58, 0.046785), (414.92, 0.546771), (415.17, 0.362387), (415.58, 0.101046), (416.08, 0.424248), (416.08, 0.424248), (417.07, 4.98728), (418.09, 0.927916), (419.0, 0.070805), (419.25, 0.109398), (419.5, 0.161895), (420.0, 0.26231), (420.42, 0.080047), (420.75, 0.150583), (423.0, 0.041185), (423.06, 0.041185), (423.75, 0.031635), (424.17, 0.03704)]"
4315,mona_611,1023,CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,[M + H]+,Unknown (LCMS),P,35.0,,379.117173,"[(159.87, 0.027963), (160.17, 0.029606), (160.61, 0.028635), (175.33, 0.033122), (182.0, 0.036551), (189.09, 0.052269), (195.08, 0.036891), (202.25, 0.033756), (205.23, 0.04624), (209.17, 0.029982), (212.0, 0.035809), (212.25, 0.035704), (214.5, 0.034372), (214.96, 0.029578), (224.93, 0.042266), (227.12, 0.056671), (229.0, 0.038876), (241.08, 0.063214), (241.83, 0.037971), (247.14, 0.081536), (249.08, 0.032137), (250.92, 0.037098), (251.88, 0.041889), (253.2, 0.038385), (255.08, 0.028809), (259.25, 0.030764), (265.17, 0.030954), (266.33, 0.036637), (267.04, 0.042111), (269.0, 0.027734), (270.09, 0.055972), (271.1, 0.049205), (272.04, 0.027728), (273.02, 0.053784), (274.83, 0.071889), (275.08, 0.060205), (275.25, 0.075655), (276.05, 0.046385), (276.33, 0.050392), (277.08, 0.029098), (277.99, 0.040271), (280.96, 0.046336), (281.33, 0.027663), (281.75, 0.028277), (282.03, 0.046279), (283.13, 0.119366), (284.97, 0.039341), (286.0, 0.031218), (286.25, 0.028321), (287.17, 0.130087), (288.09, 0.099111), (289.0, 0.042005), (289.25, 0.068564), (290.08, 0.033986), (291.17, 0.037758), (292.75, 0.030193), (293.25, 0.038331), (293.92, 0.029075), (294.11, 0.053013), (295.14, 0.047099), (296.17, 0.045585), (297.17, 0.063817), (297.75, 0.030501), (298.0, 0.038664), (298.67, 0.037213), (299.09, 0.049168), (300.17, 0.043611), (300.92, 0.043269), (301.17, 0.055088), (303.0, 0.104449), (303.25, 0.09299), (304.04, 0.051885), (305.08, 0.122125), (305.92, 0.058113), (306.17, 0.063285), (306.88, 0.056206), (307.17, 0.029988), (309.1, 0.07155), (310.08, 0.094544), (311.22, 0.090154), (313.08, 0.049566), (313.08, 0.049566), (314.08, 0.030616), (314.33, 0.032908), (314.92, 0.212816), (315.17, 0.142997), (315.58, 0.045458), (316.15, 0.095879), (316.5, 0.045394), (317.08, 0.069271), (317.33, 0.099717), (317.83, 0.092636), (317.83, 0.092636), (318.25, 0.035605), (318.96, 0.062717), (319.33, 0.038174), (320.08, 0.029302), (320.75, 0.080218), (321.08, 0.154542), (321.93, 0.048064), (322.33, 0.041167), (322.92, 0.07098), (323.25, 0.031512), (323.75, 0.069579), (324.0, 0.220266), (324.83, 0.080235), (325.08, 0.080088), (326.24, 0.056801), (326.58, 0.027652), (327.0, 0.073474), (327.75, 0.060521), (328.0, 0.068541), (328.25, 0.090277), (329.07, 0.155921), (330.08, 0.105764), (331.07, 0.529344), (332.04, 0.310436), (333.12, 1.423344), (333.75, 0.04786), (334.08, 0.106604), (334.33, 0.09234), (334.75, 0.050809), (335.08, 0.083242), (335.75, 0.028778), (336.11, 0.078648), (336.83, 0.140259), (337.08, 0.313387), (338.0, 0.135242), (338.25, 0.108769), (338.5, 0.064816), (339.15, 0.714653), (340.0, 0.042504), (340.92, 0.111094), (341.02, 0.128876), (342.04, 0.095858), (342.42, 0.038106), (343.08, 0.349819), (343.83, 0.134798), (344.17, 0.151191), (345.04, 0.232198), (346.14, 0.422821), (347.03, 0.117416), (347.42, 0.053997), (347.92, 0.036307), (348.17, 0.036752), (348.42, 0.03855), (349.1, 0.212044), (349.83, 0.08299), (350.08, 0.121952), (350.42, 0.06706), (350.42, 0.06706), (350.83, 0.049092), (351.0, 0.060121), (351.33, 0.034394), (351.84, 0.046519), (352.67, 0.036887), (353.08, 0.099665), (353.58, 0.030782), (354.17, 0.05093), (354.5, 0.028563), (355.08, 0.262036), (355.33, 0.142367), (355.83, 0.168029), (356.08, 0.232785), (356.42, 0.06295), (357.04, 0.268488), (358.03, 0.233555), (359.08, 0.882527), (360.08, 0.455747), (361.08, 0.668152), (362.0, 0.132929), (362.25, 0.1277), (362.83, 0.103374), (363.08, 0.142027), (363.08, 0.142027), (363.94, 0.098828), (364.33, 0.035148), (366.0, 0.055859), (366.1, 0.055859), (366.96, 0.065265), (367.17, 0.043911), (367.52, 0.03827), (368.33, 0.049035), (368.75, 0.092382), (369.25, 0.258063), (369.92, 0.17632), (370.25, 0.145845), (371.11, 0.74891), (372.06, 0.61931), (373.08, 1.254936), (374.09, 0.805561), (375.1, 0.441349), (375.58, 0.049143), (376.08, 0.169709), (376.5, 0.208543), (376.67, 0.234378), (377.08, 0.367037), (377.67, 0.397702), (377.92, 0.467642), (378.08, 0.523352), (378.67, 0.150628), (379.17, 0.065308), (380.67, 0.092738), (380.92, 0.086088), (381.25, 0.05107), (381.58, 0.04148), (382.1, 0.087282), (383.67, 0.056693), (384.14, 0.136289), (385.09, 1.829638), (386.1, 0.918109), (387.08, 3.048782), (388.09, 1.332289), (389.08, 2.66018), (390.05, 1.099515), (390.83, 0.114906), (391.0, 0.129542), (391.75, 0.071138), (392.17, 0.106093), (392.67, 0.045221), (393.0, 0.072439), (393.25, 0.051219), (393.75, 0.043948), (394.17, 0.108966), (394.51, 0.051857), (394.83, 0.049318), (395.08, 0.067312), (395.58, 0.032011), (395.83, 0.038595), (396.0, 0.047686), (397.16, 0.054684), (397.75, 0.044387), (398.17, 0.119407), (399.08, 3.141293), (400.08, 1.224543), (401.08, 0.434955), (402.11, 5.505995), (403.06, 2.918854), (404.17, 0.093463), (404.5, 0.116384), (404.85, 0.249643), (405.17, 0.092794), (405.42, 0.101264), (405.83, 0.08326), (406.42, 0.079886), (406.83, 0.0883), (407.25, 0.067178), (408.13, 0.061042), (408.5, 0.0566), (408.92, 0.044742), (409.25, 0.046992), (409.58, 0.044493), (412.94, 0.04923), (414.08, 0.027772), (414.83, 0.294762), (415.08, 0.502692), (416.17, 0.492362), (416.42, 0.350799), (417.08, 4.921613), (418.07, 0.842286), (418.92, 0.072264), (419.17, 0.095375), (419.33, 0.126132), (419.8, 0.314123), (420.25, 0.181443), (420.75, 0.122947), (421.0, 0.121706)]"
4316,mona_611,1023,CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,[M + H]+,Unknown (LCMS),P,,,379.117173,"[(50.091784, 0.005934), (50.308435, 0.004446), (50.575312, 0.004879), (50.620232, 0.004817), (50.752218, 0.004484), (50.780312, 0.004215), (51.06952, 0.003097), (51.11373, 0.005328), (51.197491, 0.00459), (51.325771, 0.003054), (51.346665, 0.003315), (52.06758, 0.004866), (52.425283, 0.004549), (52.520802, 0.004584), (52.823625, 0.004283), (53.069588, 0.004067), (53.440409, 0.004097), (53.463875, 0.003884), (54.42495, 0.004666), (54.524775, 0.004228), (54.596613, 0.004379), (54.925344, 0.004054), (55.750842, 0.004726), (55.885414, 0.005162), (55.99561, 0.005115), (56.023646, 0.00489), (56.793533, 0.004148), (58.021042, 0.004617), (58.079565, 0.003671), (58.144717, 0.004753), (58.49751, 0.004423), (58.547481, 0.003899), (58.817577, 0.003741), (59.023844, 0.004437), (59.111027, 0.004133), (59.203809, 0.004873), (59.300389, 0.005038), (59.415033, 0.00433), (59.807698, 0.004287), (60.600619, 0.004956), (60.648529, 0.005199), (61.13612, 0.004375), (61.648609, 0.005614), (61.80411, 0.004564), (61.966558, 0.004709), (62.425957, 0.004181), (62.475176, 0.004888), (62.671257, 0.005317), (63.226899, 0.004675), (63.883894, 0.004772), (64.49476, 0.006857), (64.609095, 0.003874), (64.955562, 0.005539), (65.392156, 0.004868), (65.680699, 0.004959), (66.173631, 0.004594), (68.057503, 0.00505), (68.279919, 0.00486), (68.307997, 0.004838), (68.971535, 0.004753), (69.033318, 0.004008), (69.651947, 0.004572), (69.816685, 0.004127), (70.397844, 0.004585), (70.703328, 0.004151), (70.992747, 0.003794), (71.258122, 0.005171), (71.347093, 0.004848), (71.590321, 0.004398), (71.667513, 0.004097), (71.958012, 0.005127), (72.325858, 0.003915), (72.33965, 0.00484), (72.765638, 0.005858), (73.044139, 0.004577), (73.764993, 0.004617), (75.442144, 0.004749), (76.00681, 0.006977), (76.949961, 0.00599), (77.32155, 0.00517), (77.77933, 0.004999), (79.359353, 0.005129), (79.439094, 0.004855), (80.933385, 0.00387), (80.937193, 0.004141), (81.070385, 0.016196), (81.090159, 0.00454), (81.204165, 0.004746), (81.342178, 0.004781), (81.6642, 0.004555), (81.701067, 0.004369), (82.097798, 0.005019), (82.245858, 0.004961), (82.248534, 0.004464), (82.659543, 0.005531), (82.762, 0.0041), (83.492043, 0.004771), (83.607078, 0.006034), (84.23175, 0.003861), (84.577001, 0.00438), (84.924635, 0.003217), (85.266479, 0.004945), (86.227306, 0.00468), (88.512408, 0.004711), (89.193905, 0.005034), (89.3364, 0.00409), (89.832979, 0.005512), (90.518898, 0.004428), (90.626981, 0.005584), (90.6431, 0.004779), (90.906831, 0.248802), (91.30927, 0.007062), (92.390721, 0.003769), (92.592633, 0.0055), (93.062771, 0.003646), (94.904029, 0.004574), (94.958744, 0.004011), (96.125314, 0.004722), (96.392276, 0.004734), (96.437618, 0.004758), (96.762661, 0.004132), (97.062793, 0.004377), (97.956044, 0.004349), (98.722178, 0.005273), (98.902231, 0.005934), (99.046313, 0.004236), (100.522374, 0.00461), (100.888829, 0.004096), (100.98439, 0.004148), (103.548688, 0.004439), (104.153707, 0.004438), (104.253654, 0.004352), (104.59793, 0.00423), (105.420219, 0.006029), (106.016572, 0.003975), (106.237124, 0.004872), (106.804465, 0.005411), (106.899119, 0.00494), (107.876297, 0.004191), (108.735097, 0.004566), (109.051216, 0.005288), (109.600964, 0.004079), (109.871482, 0.005009), (112.483912, 0.005196), (112.887101, 0.004164), (113.01267, 0.004903), (113.112277, 0.004593), (113.702133, 0.004328), (116.566761, 0.005181), (116.946185, 0.004116), (117.699472, 0.004743), (118.121571, 0.00504), (119.123965, 0.005145), (119.248927, 0.0046), (120.519572, 0.00521), (120.764215, 0.005843), (121.468849, 0.005036), (121.601678, 0.004839), (121.77831, 0.004138), (122.184091, 0.005177), (122.508284, 0.004226), (122.847693, 0.006039), (123.257556, 0.005567), (125.150743, 0.004929), (125.396998, 0.004247), (126.339917, 0.004206), (127.31494, 0.004924), (127.569674, 0.005143), (128.20018, 0.004236), (128.302516, 0.005548), (129.360395, 0.004762), (130.621062, 0.006229), (132.261281, 0.00489), (132.534289, 0.004444), (132.623693, 0.005005), (133.619758, 0.005074), (135.482358, 0.005036), (135.895615, 0.00473), (136.188985, 0.004652), (139.315475, 0.006185), (140.570095, 0.005649), (141.049919, 0.005516), (141.712163, 0.004241), (142.059059, 0.004553), (143.659508, 0.003953), (144.912545, 0.005154), (145.672987, 0.005888), (146.228427, 0.004005), (150.870893, 0.005242), (152.114447, 0.005083), (152.68492, 0.004781), (154.22587, 0.00429), (154.602137, 0.0046), (155.831014, 0.004767), (155.914142, 0.003904), (157.83331, 0.004228), (158.025766, 0.005008), (159.748387, 0.004164), (161.508527, 0.004653), (161.530206, 0.004754), (162.108273, 0.005501), (163.174186, 0.004992), (164.841485, 0.004772), (167.082803, 0.005081), (167.529028, 0.00399), (168.300254, 0.004397), (169.556579, 0.005649), (170.216827, 0.005302), (171.144438, 0.00486), (171.429186, 0.005758), (172.842712, 0.005083), (173.694911, 0.004029), (176.495896, 0.005298), (177.120767, 0.005139), (178.877599, 0.005629), (181.417456, 0.005088), (184.42446, 0.005063), (190.300567, 0.004338), (190.701233, 0.006354), (190.889817, 0.004974), (191.636518, 0.005507), (194.882441, 0.005787), (196.234439, 0.00567), (196.680225, 0.004721), (196.728982, 0.004392), (197.059653, 0.015564), (198.59921, 0.004489), (199.158325, 0.004071), (199.339437, 0.004283), (202.0779, 0.006348), (202.116437, 0.004696), (205.382179, 0.003326), (206.219012, 0.004806), (208.222548, 0.00504), (208.740083, 0.004981), (209.139229, 0.004208), (209.89639, 0.005083), (211.224903, 0.005278), (211.54763, 0.004932), (214.098468, 0.004784), (214.284056, 0.252937), (214.293558, 0.143177), (214.305336, 0.030893), (215.511324, 0.005171), (218.311138, 0.004757), (219.354019, 0.004534), (221.873336, 0.004353), (228.722557, 0.005521), (229.288085, 0.005634), (230.086447, 0.004928), (230.868643, 0.006926), (233.095732, 0.071444), (236.270911, 0.004915), (236.59057, 0.005439), (238.57121, 0.00479), (239.870285, 0.005469), (245.095709, 0.012162), (247.075055, 0.058282), (257.058227, 0.004781), (259.011969, 0.005733), (261.090518, 0.525087), (262.093055, 0.005984), (263.551758, 0.004226), (264.928717, 0.004202), (264.989023, 0.003993), (268.589907, 0.004495), (273.384205, 0.005299), (276.841704, 0.004881), (276.986669, 0.004826), (280.601655, 0.005003), (283.947155, 0.005027), (288.792777, 0.005653), (289.085356, 0.856444), (290.089001, 0.055152), (290.556897, 0.004505), (291.100789, 0.481348), (291.4268, 0.006041), (291.879192, 0.004356), (292.104204, 0.006817), (295.059871, 0.024018), (298.533145, 0.004357), (301.56978, 0.004272), (304.071895, 0.007191), (304.10778, 0.0047), (305.318929, 0.004432), (308.102592, 0.006429), (309.075396, 0.033007), (309.106818, 0.004614), (311.054591, 1.721615), (312.05811, 0.188164), (314.138045, 0.005949), (315.693481, 0.004429), (317.080243, 3.225969), (318.083578, 0.640166), (319.095997, 0.098932), (321.075559, 0.142213), (322.390079, 0.005592), (322.452725, 0.005095), (323.054537, 0.971716), (323.089297, 0.017872), (324.058678, 0.075581), (325.069624, 0.044145), (328.144969, 0.004673), (336.098128, 0.017028), (337.070228, 0.50308), (342.125124, 0.004789), (344.515213, 0.006091), (346.083055, 0.447529), (347.090825, 27.512431), (348.094325, 5.575794), (349.03247, 0.060984), (349.070213, 79.251346), (349.804084, 0.006147), (349.828659, 0.005286), (350.073611, 15.240715), (351.07645, 0.341823), (351.121938, 0.019859), (351.302515, 0.005133), (355.06133, 0.005358), (361.106533, 0.181804), (363.085918, 0.240662), (364.093421, 4.225318), (365.097102, 0.843403), (367.859265, 0.004049), (374.524815, 0.00415), (379.071996, 0.329988), (379.11699, 100.0), (380.120353, 22.355964), (381.123064, 0.546883), (382.66349, 0.004784), (388.929106, 0.005219), (404.609366, 0.006223)]"
4317,mona_611,1023,CC1(C=CC2=C(O1)C=C3C(=C2OC)C(=O)C(=CO3)C4=CC5=C(C=C4)OCO5)C,[M + H]+,Unknown (LCMS),P,,,379.117173,"[(50.548184, 0.00574), (50.60774, 0.006476), (50.847503, 0.005634), (50.942679, 0.005695), (50.989412, 0.005086), (51.128476, 0.005334), (51.364108, 0.005072), (52.087711, 0.004866), (53.113674, 0.005593), (53.848832, 0.005339), (53.988259, 0.005301), (54.785265, 0.0052), (55.342047, 0.005707), (57.049543, 0.006685), (57.22834, 0.005218), (57.283207, 0.005587), (57.908109, 0.00591), (58.108336, 0.005377), (58.300311, 0.005597), (58.589094, 0.0053), (58.736989, 0.005537), (58.793924, 0.006083), (59.23734, 0.005673), (59.31745, 0.006083), (59.987601, 0.005654), (60.187395, 0.005411), (60.368576, 0.005421), (60.584916, 0.006432), (61.192465, 0.005024), (61.224063, 0.005154), (61.383831, 0.005866), (61.668324, 0.005771), (61.88702, 0.005406), (61.986756, 0.005113), (62.850985, 0.005729), (63.177143, 0.005949), (63.400634, 0.006532), (63.567091, 0.00629), (64.155397, 0.00652), (64.404379, 0.006392), (64.855965, 0.006189), (65.298603, 0.005385), (66.111806, 0.006067), (66.339844, 0.00598), (66.389545, 0.00553), (66.439677, 0.005173), (66.818425, 0.006346), (66.935828, 0.007806), (67.014233, 0.006545), (67.452891, 0.006085), (67.53064, 0.005644), (67.576846, 0.006078), (67.827506, 0.005125), (67.940987, 0.004719), (68.259961, 0.005636), (68.388433, 0.00642), (68.667143, 0.005851), (69.210301, 0.006881), (69.532002, 0.00542), (70.333767, 0.006395), (70.464278, 0.005936), (70.480461, 0.006447), (70.865472, 0.005846), (71.06349, 0.00575), (71.34415, 0.006209), (71.358341, 0.005567), (71.659692, 0.006069), (72.518029, 0.006307), (72.760612, 0.00623), (73.457771, 0.005982), (73.926807, 0.006311), (74.13003, 0.005999), (74.483951, 0.005535), (75.45449, 0.005578), (75.478129, 0.004308), (75.537314, 0.005761), (75.809513, 0.005991), (76.940778, 0.006609), (77.156116, 0.006057), (77.18274, 0.00569), (77.53005, 0.005835), (78.13146, 0.005189), (78.24684, 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(295.059816, 0.064421), (301.409093, 0.007693), (301.458, 0.007944), (302.057158, 0.007931), (303.065069, 0.446257), (303.099841, 0.008855), (304.099139, 0.012523), (305.044202, 0.03259), (305.080011, 0.153419), (307.059438, 0.147368), (308.534956, 0.007017), (311.054452, 1.117758), (311.072423, 0.008578), (311.701728, 0.008328), (312.057853, 0.035034), (314.162405, 0.006655), (316.072056, 0.060112), (317.080406, 1.727137), (317.793752, 0.007477), (318.084666, 0.296945), (319.059839, 3.8152), (319.092862, 0.009138), (320.064769, 0.910446), (320.084199, 0.007561), (321.075371, 8.775953), (322.078689, 1.510158), (323.054405, 0.731891), (324.059847, 0.008604), (331.059613, 0.140085), (332.066678, 0.045952), (333.075742, 0.054975), (334.047857, 0.015748), (334.73755, 0.007584), (335.054351, 0.222396), (335.090743, 0.089724), (337.069507, 0.008233), (345.075451, 0.110432), (346.082656, 0.327665), (347.054754, 0.920448), (347.090697, 1.033085), (347.112224, 0.008098), (348.060195, 0.24213), (348.094433, 0.062995), (348.285786, 0.009541), (349.070275, 100.0), (350.073525, 19.55445), (351.076473, 0.351508), (363.085578, 0.948969), (363.250704, 0.007359), (364.089535, 0.032388), (379.746728, 0.007428), (391.08815, 0.006806), (394.310224, 0.007907), (395.907725, 0.007216), (398.17145, 0.00747), (400.493414, 0.007602), (402.776137, 0.006185)]"
4455,mona_2587,1059,CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)NC2=CC3=C(C=C2)N=C(S3)C,[M + H]+,Orbitrap (LCMS),P,40.0,,438.070495605469,"[(72.0809, 9.31), (74.0963, 1.14), (130.9815, 0.16), (131.5191, 0.16), (138.9944, 0.69), (154.99, 0.21), (166.0314, 0.28), (193.2469, 0.2), (202.9565, 1.07), (231.7285, 0.17), (244.0394, 0.27), (259.9931, 5.36), (266.0531, 0.21), (274.0291, 0.82), (275.0039, 10.76), (301.0198, 3.3), (302.0275, 11.14), (303.036, 0.33), (310.1011, 0.21), (310.7794, 0.18), (313.0113, 0.23), (314.0165, 0.78), (319.0302, 0.81), (333.0091, 2.05), (334.0175, 9.4), (366.9986, 0.62), (410.0382, 2.43), (412.2575, 0.21), (438.0705, 100.0)]"
4651,mona_1388,1101,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,[M + H]+,Orbitrap (LCMS),P,35.0,,199.0978,"[(130.0649, 0.0010389640375420665), (131.0602, 0.006526346707512085), (157.0759, 0.01149390781350648), (158.0711, 0.05272497058394409), (170.0712, 0.0007674312137145202), (172.0868, 0.0008545762286144281), (182.0712, 0.01708957587807091), (183.0789, 0.0009801489029729943), (184.0742, 0.17038232952428078), (199.0976, 0.7381417491098416)]"
4652,mona_1388,1101,CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,[M + H]+,Orbitrap (LCMS),P,35.0,,199.0978,"[(92.0131, 0.0025861772288575066), (130.0648, 0.004233183674836039), (131.0602, 0.019448154039916826), (157.076, 0.041229712023754965), (158.0712, 0.1924513879602584), (172.0868, 0.0032401965286164482), (182.0712, 0.0534011257879205), (183.0791, 0.0027695302714684997), (184.0742, 0.597163374840388), (199.0977, 0.08347715764398292)]"
4690,mona_372,1109,C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC(=C(C(=C7)O)O)O)O)C8=CC(=C(C(=C8)O)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O,[M + H]+,Q-ToF (LCMS),P,,,899.20402,"[(151.0401, 1.131658), (179.0347, 1.025323), (291.0895, 7.041351), (306.0687, 36.362356), (306.0724, 6.642066), (317.0673, 3.269626), (318.0723, 0.572519), (423.0741, 3.379482), (441.0839, 15.107321), (443.0999, 18.308639), (444.1039, 4.475226), (483.0963, 1.976001), (567.1172, 6.255458), (595.1481, 100.0), (609.1281, 79.416777), (610.1321, 29.716769), (611.1348, 7.424439), (639.1703, 0.108448), (713.1568, 1.824596), (731.1682, 16.041097), (747.1633, 11.065181), (748.1679, 5.351258), (749.1685, 1.566857), (881.2031, 1.153489), (899.2141, 45.942368), (900.2179, 27.430917), (901.2203, 9.560998), (902.2224, 2.152756), (903.2096, 0.207036)]"
4799,mona_2647,1123,CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCC3=CC=C(C=C3)N4CCC(CC4)C5=CC=C(C=C5)OC(F)(F)F,[M + H]+,Orbitrap (LCMS),P,40.0,,557.192602482747,"[(74.1387, 0.14), (141.4776, 0.14), (146.0964, 0.18), (181.053, 0.26), (200.7241, 0.14), (207.0316, 0.34), (216.0046, 0.19), (216.0263, 0.64), (224.0578, 0.6), (236.0578, 1.5), (334.1413, 100.0), (402.5946, 0.17), (514.1868, 0.61), (529.6932, 0.15), (557.1925, 52.2)]"
4889,mona_665,1138,CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,35.0,,723.2494763360905,"[(231.08, 0.045003), (255.19, 0.102508), (283.27, 0.054342), (287.58, 0.046387), (291.24, 0.071638), (305.03, 0.046628), (309.17, 0.052012), (312.5, 0.065387), (319.17, 0.046405), (321.19, 0.106604), (323.0, 0.063355), (334.92, 0.071433), (335.25, 0.096955), (339.25, 0.073215), (344.92, 0.205802), (352.18, 0.065989), (357.08, 0.04562), (358.25, 0.054357), (360.37, 0.059685), (360.75, 0.098616), (361.08, 0.225215), (361.33, 0.150506), (361.92, 0.071023), (362.25, 0.131144), (367.11, 0.071077), (369.42, 0.052847), (372.1, 0.055325), (375.17, 0.063839), (378.75, 0.097521), (379.0, 0.174236), (383.17, 0.047546), (387.25, 0.049622), (389.27, 0.080852), (390.94, 0.051373), (394.92, 0.046763), (396.75, 0.045934), (397.08, 0.047383), (398.75, 0.050182), (401.25, 0.049898), (404.7, 0.509982), (408.83, 0.059227), (408.92, 0.07335), (411.33, 0.04763), (415.08, 0.063326), (417.75, 0.046231), (418.97, 0.078475), (422.58, 0.047519), (422.92, 0.123873), (427.11, 0.074305), (428.83, 0.048943), (431.0, 0.068252), (431.33, 0.064472), (436.8, 0.347674), (438.81, 0.05411), (441.42, 0.048228), (444.83, 0.093584), (445.08, 0.064801), (446.88, 1.773302), (451.0, 0.055888), (453.36, 0.086803), (455.5, 0.087741), (456.17, 0.048329), (458.12, 0.059072), (461.11, 0.051432), (462.67, 0.076856), (463.0, 0.076956), (463.82, 0.077523), (464.25, 0.084268), (464.78, 1.121164), (466.66, 0.055988), (467.08, 0.051876), (468.83, 0.051071), (474.75, 0.049754), (475.0, 0.056428), (475.55, 0.054972), (476.83, 0.056452), (480.53, 0.056033), (481.0, 0.048539), (481.2, 0.078025), (482.84, 0.77692), (484.78, 0.133492), (485.33, 0.05805), (486.87, 0.061063), (488.92, 0.04755), (489.17, 0.070638), (490.17, 0.094529), (490.88, 0.154425), (492.62, 0.144457), (493.0, 0.059438), (499.01, 0.052018), (501.08, 0.049165), (502.58, 0.059375), (503.08, 0.092028), (503.77, 0.063945), (506.33, 0.051364), (506.77, 0.339173), (508.42, 0.056534), (508.92, 0.071808), (510.33, 0.047426), (511.01, 0.045625), (511.33, 0.057936), (512.78, 0.055099), (514.42, 0.056779), (520.29, 0.092463), (520.84, 0.230736), (523.98, 0.053457), (524.5, 0.170097), (524.83, 0.269377), (526.58, 0.048758), (526.87, 0.088822), (529.14, 0.072891), (529.93, 0.069688), (530.54, 0.078417), (531.03, 0.168247), (531.5, 0.050015), (533.05, 0.083719), (535.33, 0.059123), (536.96, 0.049025), (538.5, 0.083643), (540.96, 0.096099), (541.85, 0.066361), (542.58, 0.143781), (543.04, 0.223165), (543.75, 0.154712), (545.52, 0.052214), (546.37, 0.049626), (546.77, 0.155366), (547.17, 0.063546), (548.76, 0.422471), (549.25, 0.071658), (551.17, 0.088267), (551.59, 0.129661), (552.33, 0.046458), (553.33, 0.061917), (554.98, 0.054128), (555.92, 0.045745), (556.21, 0.080626), (556.83, 0.140015), (556.87, 0.140015), (557.26, 0.124793), (557.88, 0.102218), (558.25, 0.052782), (559.5, 0.081233), (559.75, 0.104147), (560.38, 0.313654), (560.92, 0.080297), (561.25, 0.095122), (561.25, 0.095122), (562.2, 0.083403), (563.25, 0.143995), (564.17, 0.069267), (564.58, 0.05393), (564.83, 0.119975), (565.0, 0.151134), (565.82, 0.059255), (566.85, 1.491247), (567.67, 0.055149), (568.58, 0.121958), (568.93, 0.204826), (570.11, 0.058201), (570.93, 0.134982), (572.25, 0.062909), (574.95, 0.063622), (575.25, 0.063216), (576.17, 0.049651), (576.92, 0.095082), (577.17, 0.045319), (579.01, 0.095974), (582.17, 0.153021), (582.42, 0.112151), (582.67, 0.04979), (583.42, 0.054075), (584.08, 0.045257), (584.81, 0.068243), (585.92, 0.078651), (586.42, 0.046156), (586.75, 0.154285), (587.0, 0.170108), (588.88, 0.05353), (591.49, 0.073508), (591.95, 0.05234), (592.26, 0.062256), (594.33, 0.046495), (595.03, 0.058149), (595.43, 0.051545), (596.5, 0.108957), (596.83, 0.125189), (597.69, 0.052136), (599.0, 0.072822), (599.33, 0.048425), (599.83, 0.068842), (600.08, 0.059793), (601.08, 0.058134), (601.83, 0.055774), (602.42, 0.046618), (602.67, 0.047614), (602.92, 0.05166), (603.25, 0.058941), (603.58, 0.068318), (604.08, 0.049312), (605.21, 0.079714), (605.58, 0.057703), (606.27, 0.056175), (607.0, 0.147928), (607.25, 0.316324), (608.0, 0.105123), (608.17, 0.123161), (608.42, 0.084139), (608.98, 0.111837), (610.0, 0.045199), (610.33, 0.062439), (612.2, 0.050736), (613.83, 0.049466), (614.86, 0.084027), (616.83, 0.049302), (617.17, 0.089305), (618.08, 0.107613), (618.16, 0.122803), (619.0, 0.242139), (619.25, 0.214483), (619.83, 0.105395), (621.83, 0.045427), (623.08, 0.086923), (623.33, 0.054684), (624.08, 0.054409), (624.33, 0.049595), (626.58, 0.69812), (626.83, 0.710575), (627.5, 0.061727), (629.3, 0.046818), (630.33, 0.10571), (630.4, 0.10571), (631.0, 0.059102), (631.5, 0.098473), (632.14, 0.210625), (632.67, 0.177809), (633.17, 0.102069), (634.25, 0.054289), (635.08, 0.047576), (635.54, 0.125007), (636.5, 0.052288), (641.21, 0.226235), (641.75, 0.099869), (642.5, 0.319753), (642.75, 0.304034), (643.0, 0.306478), (643.58, 0.426754), (644.08, 0.859454), (644.79, 8.992272), (646.33, 0.060478), (646.43, 0.072512), (647.08, 0.065314), (648.2, 0.094087), (648.42, 0.071407), (649.17, 0.048475), (649.36, 0.098694), (650.58, 0.112261), (651.52, 0.081378), (652.0, 0.045711), (653.08, 0.061724), (656.88, 0.071988), (658.33, 0.053778), (658.83, 0.074916), (659.08, 0.063676), (660.25, 0.045124), (660.67, 0.123401), (660.72, 0.123401), (661.17, 0.120489), (661.75, 0.108783), (662.4, 0.534368), (662.83, 0.262411), (663.3, 1.343864), (664.0, 0.102011), (664.25, 0.204985), (664.5, 0.192464), (664.83, 0.0756), (665.08, 0.05103), (665.5, 0.198645), (666.33, 0.058084), (666.33, 0.058084), (666.75, 0.056519), (667.17, 0.205729), (667.92, 0.060387), (670.5, 0.100916), (670.5, 0.100916), (670.92, 0.07339), (672.75, 0.071528), (673.58, 0.057112), (674.0, 0.093963), (674.25, 0.106432), (675.35, 1.964771), (676.0, 0.049214), (677.33, 0.159744), (678.17, 0.047977), (678.44, 0.12368), (679.13, 0.172707), (679.5, 0.074024), (680.74, 0.084682), (681.42, 0.068568), (681.67, 0.047836), (682.25, 0.054716), (682.61, 0.201148), (682.92, 0.279943), (683.17, 0.446761), (683.5, 0.479674), (684.08, 0.20119), (684.33, 0.068737), (685.33, 0.071012), (686.43, 0.060297), (687.41, 0.114526), (689.1, 0.086761), (690.0, 0.30533), (690.25, 0.37376), (690.75, 0.187976), (691.33, 0.300867), (691.67, 0.158762), (692.25, 0.130491), (692.5, 0.098614), (693.32, 0.122062), (693.92, 0.080126), (694.17, 0.054803), (694.75, 0.134188), (695.0, 0.062235), (695.0, 0.062235), (696.08, 0.084926), (696.22, 0.089506), (696.75, 0.054856), (697.08, 0.064641), (698.08, 0.048959), (702.92, 0.05055), (704.25, 0.351068), (704.5, 0.839763), (705.25, 0.817465), (706.25, 0.178662), (706.58, 0.162796), (707.17, 0.115941), (710.92, 0.080686), (711.69, 0.047244), (713.0, 0.054891), (713.76, 0.114758), (714.45, 0.049141), (722.25, 0.126091), (722.5, 0.162586), (722.92, 0.062136)]"
4890,mona_665,1138,CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,35.0,,723.2494763360905,"[(229.07, 0.603547), (257.03, 0.535131), (275.08, 2.867222), (293.11, 1.268293), (317.12, 0.542047), (319.0, 0.509673), (325.11, 2.836777), (333.11, 0.588747), (335.11, 4.085953), (337.1, 1.178985), (341.09, 1.301104), (367.12, 0.736049), (383.11, 1.107512), (385.12, 2.053923), (401.15, 4.286965), (413.13, 1.15273), (465.17, 1.253031), (469.17, 0.805768), (477.16, 1.171505), (483.14, 0.995004), (495.15, 27.273992), (497.13, 1.166836), (501.14, 0.844976), (505.14, 1.091429), (523.15, 1.007105), (535.17, 0.877958), (537.17, 9.551428), (553.15, 0.584418), (565.16, 6.255884), (583.17, 8.228639), (597.19, 4.745856), (625.19, 0.517791), (654.15, 0.568057), (654.67, 0.62239), (655.19, 2.294068), (663.12, 14.430835), (664.3, 1.251078), (666.3, 0.906423), (667.08, 0.571339), (685.2, 100.0), (693.03, 0.527326), (697.19, 1.013344), (715.19, 11.362047), (727.19, 2.110913)]"
4891,mona_665,1138,CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,35.0,,723.2494763360905,"[(257.09, 0.568423), (275.07, 2.703742), (293.11, 1.215143), (317.12, 0.536183), (325.07, 2.840686), (333.11, 0.529855), (335.11, 3.933276), (337.1, 1.292044), (341.08, 1.026194), (367.12, 0.717789), (383.1, 1.155296), (385.13, 1.939763), (401.14, 3.925623), (413.13, 1.043531), (465.15, 1.059924), (469.16, 0.847045), (477.14, 1.134252), (483.13, 0.810473), (495.15, 27.894704), (497.14, 0.971355), (501.15, 0.701683), (505.15, 1.252796), (523.13, 0.831748), (535.13, 1.053363), (537.17, 9.845629), (553.15, 0.676278), (565.14, 6.289383), (583.16, 7.515039), (597.17, 4.503482), (625.2, 0.634817), (655.2, 2.143574), (663.12, 13.974958), (664.34, 1.154798), (666.3, 0.99353), (667.2, 0.58247), (685.2, 100.0), (697.19, 1.060695), (715.18, 11.190445), (727.2, 2.391319)]"
4892,mona_665,1138,CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,35.0,,723.2494763360905,"[(220.5, 0.012737), (230.67, 0.010792), (237.11, 0.030477), (238.58, 0.022716), (241.0, 0.043961), (245.67, 0.011257), (251.83, 0.011977), (252.08, 0.014889), (259.08, 0.013221), (259.71, 0.012381), (262.17, 0.014346), (262.94, 0.009489), (265.17, 0.026729), (267.2, 0.024801), (270.42, 0.028791), (270.87, 0.010809), (273.58, 0.03231), (274.13, 0.027373), (274.75, 0.017364), (274.96, 0.027627), (284.1, 0.01857), (285.0, 0.010434), (287.17, 0.04188), (289.05, 0.020558), (291.17, 0.018146), (292.83, 0.01124), (293.17, 0.012809), (294.94, 0.011821), (300.17, 0.015989), (300.42, 0.022777), (300.88, 0.05672), (301.34, 0.031963), (303.33, 0.035868), (306.19, 0.04316), (309.17, 0.035385), (310.42, 0.020467), (311.0, 0.027962), (311.07, 0.027962), (312.33, 0.013969), (313.33, 0.016739), (315.25, 0.024299), (315.32, 0.024299), (318.17, 0.013444), (318.86, 0.034431), (321.58, 0.013556), (322.08, 0.033409), (323.42, 0.01156), (324.7, 0.012913), (327.25, 0.03425), (328.67, 0.015527), (329.25, 0.012959), (329.96, 0.0274), (331.08, 0.030034), (335.2, 0.013343), (337.2, 0.031382), (340.7, 0.037533), (343.04, 0.019682), (345.08, 0.011196), (346.02, 0.01602), (347.17, 0.010093), (347.92, 0.030631), (348.36, 0.052797), (350.67, 0.01588), (351.08, 0.017749), (352.0, 0.024221), (353.0, 0.013502), (354.11, 0.056808), (359.17, 0.038468), (359.79, 0.010408), (361.03, 1.83054), (361.92, 0.026589), (363.83, 0.010393), (368.46, 0.01291), (371.19, 0.051527), (372.25, 0.032538), (373.08, 0.010571), (374.76, 0.010781), (375.22, 0.043758), (379.35, 0.023723), (382.11, 0.019316), (384.33, 0.009926), (385.33, 0.01957), (386.33, 0.040489), (386.92, 0.023548), (387.25, 0.011924), (389.08, 0.021861), (390.77, 0.013668), (391.17, 0.025838), (393.58, 0.015942), (394.92, 0.024326), (397.42, 0.02597), (397.46, 0.02597), (402.37, 0.00955), (402.75, 0.016696), (403.12, 0.060381), (404.13, 0.009631), (404.92, 0.00975), (405.25, 0.015653), (406.79, 0.013989), (408.17, 0.036131), (408.58, 0.039644), (409.58, 0.030652), (412.8, 0.011509), (413.5, 0.016662), (417.17, 0.024157), (418.67, 0.011971), (419.08, 0.011673), (419.28, 0.022057), (421.27, 0.054236), (421.58, 0.033667), (422.08, 0.020388), (422.33, 0.012288), (423.17, 0.042989), (424.04, 0.012115), (424.87, 0.015686), (426.58, 0.010583), (426.83, 0.010729), (428.92, 0.013384), (429.25, 0.013195), (430.28, 0.044711), (430.75, 0.032116), (433.13, 0.011353), (434.17, 0.060826), (435.03, 0.026908), (435.42, 0.041798), (437.01, 0.027653), (438.08, 0.036148), (438.5, 0.0173), (438.83, 0.042677), (438.96, 0.065421), (439.58, 0.038372), (439.83, 0.073478), (440.17, 0.037236), (440.5, 0.038002), (440.83, 0.036171), (441.1, 0.093628), (442.0, 0.023236), (442.33, 0.010797), (442.58, 0.010055), (442.83, 0.015091), (443.08, 0.014758), (443.26, 0.024618), (444.1, 0.019159), (444.5, 0.016153), (444.83, 0.012453), (445.33, 0.009803), (446.62, 0.010995), (449.61, 0.023552), (451.2, 0.02339), (451.92, 0.012339), (453.33, 0.012761), (453.67, 0.015509), (454.33, 0.028954), (455.53, 0.035419), (456.43, 0.040123), (457.08, 0.022129), (458.1, 0.011566), (458.67, 0.010949), (463.16, 0.032753), (463.42, 0.018547), (463.75, 0.013376), (464.21, 0.012693), (465.42, 0.028499), (466.17, 0.026608), (466.53, 0.036492), (467.58, 0.052643), (468.27, 0.018632), (469.08, 0.018859), (470.18, 0.023478), (471.08, 0.009987), (472.78, 0.011958), (473.25, 0.009178), (476.45, 0.031348), (478.25, 0.023811), (479.28, 0.013937), (481.33, 0.011789), (481.5, 0.014399), (482.25, 0.055041), (482.75, 0.019104), (483.0, 0.035659), (484.33, 0.047086), (484.92, 0.032061), (486.04, 0.011997), (487.17, 0.014778), (488.17, 0.010874), (489.33, 0.014471), (492.17, 0.017218), (493.42, 0.013708), (493.83, 0.020762), (494.17, 0.021255), (495.25, 0.016358), (497.86, 0.026829), (498.42, 0.015969), (499.33, 0.011), (499.83, 0.028827), (501.11, 0.019668), (501.33, 0.009707), (502.5, 0.030331), (502.83, 0.01481), (503.08, 0.011349), (504.92, 0.021558), (504.92, 0.021558), (507.12, 0.013734), (507.42, 0.02604), (508.38, 0.017784), (511.25, 0.033469), (511.33, 0.033469), (511.58, 0.014797), (512.25, 0.034559), (513.69, 0.02129), (514.44, 0.01877), (515.25, 0.023672), (517.52, 0.025634), (517.92, 0.031887), (518.12, 0.057716), (518.33, 0.023996), (518.58, 0.024195), (519.42, 0.017221), (519.67, 0.041716), (520.53, 0.037996), (521.83, 0.026136), (523.25, 0.036256), (523.5, 0.019453), (524.67, 0.012006), (524.92, 0.027684), (525.17, 0.032796), (527.17, 0.018207), (527.83, 0.026673), (528.5, 0.016293), (529.08, 0.00934), (530.42, 0.009611), (531.2, 0.030744), (532.34, 0.014231), (533.19, 0.014106), (535.55, 0.014122), (536.69, 0.023936), (537.33, 0.040687), (537.75, 0.029917), (538.62, 0.019332), (539.38, 0.014088), (542.06, 0.027986), (542.5, 0.016867), (542.75, 0.02325), (543.03, 0.036706), (543.33, 0.053995), (543.58, 0.031909), (544.11, 0.028066), (544.33, 0.019138), (545.37, 0.021546), (546.08, 0.016362), (546.83, 0.009689), (547.29, 0.015572), (549.0, 0.02307), (549.33, 0.036058), (550.58, 0.009387), (551.1, 0.07644), (551.42, 0.026057), (551.42, 0.026057), (552.08, 0.017857), (553.33, 0.025487), (559.5, 0.029753), (560.86, 0.01806), (561.17, 0.026891), (561.53, 0.014319), (561.95, 0.032439), (562.5, 0.017727), (563.86, 0.023484), (564.39, 0.026919), (565.08, 0.030427), (565.61, 0.022932), (566.33, 0.011247), (566.92, 0.017294), (567.42, 0.057579), (568.92, 0.014727), (569.44, 0.032906), (570.17, 0.025155), (570.5, 0.03485), (570.83, 0.052639), (571.33, 0.018087), (572.17, 0.011476), (573.25, 0.014202), (574.17, 0.024956), (575.13, 0.011588), (575.33, 0.009797), (577.0, 0.015467), (577.83, 0.015961), (578.08, 0.019833), (578.5, 0.014644), (579.1, 0.024853), (579.92, 0.032819), (580.92, 0.040174), (581.36, 0.018592), (581.82, 0.061948), (582.58, 0.028908), (583.33, 0.067084), (584.25, 0.010403), (585.05, 0.058796), (585.42, 0.019111), (588.17, 0.013705), (589.42, 0.046239), (590.02, 0.028063), (591.5, 0.02099), (592.25, 0.018898), (593.16, 0.050639), (595.67, 0.028447), (596.93, 0.056761), (599.67, 0.014211), (600.17, 0.009662), (601.5, 0.032127), (602.58, 0.01082), (604.11, 0.025958), (605.27, 0.040735), (606.42, 0.015053), (606.42, 0.015053), (607.04, 0.034078), (607.25, 0.02263), (608.17, 0.018094), (611.22, 0.054401), (611.67, 0.036317), (611.92, 0.064292), (612.5, 0.018083), (612.62, 0.018083), (613.33, 0.043661), (613.92, 0.035551), (615.29, 0.009995), (616.25, 0.010782), (617.33, 0.02167), (617.58, 0.012063), (618.08, 0.016514), (618.18, 0.016514), (618.42, 0.013635), (619.58, 0.019689), (619.92, 0.014776), (620.13, 0.059998), (620.42, 0.023889), (620.75, 0.029918), (621.17, 0.020446), (622.17, 0.022705), (622.42, 0.022858), (623.21, 0.011593), (624.58, 0.046423), (625.78, 0.020178), (627.25, 0.042851), (629.5, 0.038109), (631.15, 0.028721), (631.5, 0.01513), (633.78, 0.048627), (634.67, 0.040127), (635.08, 0.028914), (635.33, 0.027973), (635.5, 0.035316), (635.75, 0.034492), (636.42, 0.012883), (637.1, 0.01703), (637.62, 0.014735), (639.04, 0.018047), (639.41, 0.046348), (639.92, 0.016454), (640.34, 0.020925), (641.08, 0.033158), (642.75, 0.012268), (643.17, 0.038262), (644.58, 0.026815), (644.65, 0.026815), (645.17, 0.049531), (646.58, 0.018061), (647.42, 0.025615), (649.92, 0.016812), (650.54, 0.019896), (651.25, 0.018634), (652.58, 0.009739), (653.08, 0.016736), (653.26, 0.028764), (655.28, 0.020261), (656.25, 0.04445), (657.52, 0.033132), (658.38, 0.029636), (658.58, 0.017554), (660.38, 0.065501), (661.08, 0.019687), (661.5, 0.071447), (662.54, 0.019778), (662.92, 0.031168), (663.17, 0.096117), (663.33, 0.110302), (663.34, 0.110302), (663.92, 0.028396), (664.25, 0.045382), (664.5, 0.02704), (665.32, 0.047617), (666.0, 0.020203), (666.25, 0.024759), (666.9, 0.029998), (667.35, 0.052898), (669.22, 0.022331), (669.83, 0.018831), (671.33, 0.021055), (671.58, 0.021227), (673.08, 0.016082), (673.51, 0.01615), (675.08, 0.028163), (677.58, 0.010389), (678.1, 0.027454), (678.5, 0.038025), (679.33, 0.042965), (681.0, 0.048204), (681.25, 0.075242), (683.52, 0.059973), (684.0, 0.033327), (684.67, 0.013735), (685.33, 0.013775), (686.17, 0.017344), (686.5, 0.01001), (686.92, 0.032902), (687.33, 0.027276), (687.75, 0.009537), (688.25, 0.043201), (689.19, 0.031667), (689.42, 0.01943), (689.92, 0.023214), (690.43, 0.053767), (690.75, 0.024677), (691.44, 0.042398), (691.84, 0.069887), (692.37, 0.05381), (692.92, 0.02332), (693.75, 0.031281), (694.0, 0.035891), (694.92, 0.01982), (699.0, 0.029985), (699.33, 0.046978), (700.08, 0.023814), (700.33, 0.015516), (700.67, 0.032953), (701.92, 0.0277), (702.58, 0.031162), (703.08, 0.060571), (703.58, 0.025506), (703.58, 0.025506), (704.0, 0.030148), (704.25, 0.029408), (704.62, 0.049155), (704.92, 0.043369), (705.33, 0.068462), (705.58, 0.068419), (707.17, 0.011875), (707.5, 0.020934), (708.36, 0.024074), (709.33, 0.050756), (709.67, 0.010187), (709.92, 0.039329), (710.33, 0.039406), (710.92, 0.035706), (711.3, 0.037055), (711.75, 0.045139), (712.35, 0.045341), (712.58, 0.015894), (713.42, 0.036471), (714.21, 0.012299), (715.17, 0.064508), (715.67, 0.053591), (716.33, 0.029258), (717.08, 0.059497), (719.17, 0.064781), (719.78, 0.083778), (720.0, 0.06204), (720.42, 0.161432), (720.67, 0.154962), (721.08, 0.099389), (721.5, 0.118702), (721.92, 0.247952), (722.5, 0.371201), (722.92, 0.284756), (723.83, 0.029813), (724.21, 0.017978), (724.75, 0.025089), (725.12, 0.02396), (725.5, 0.00949), (725.92, 0.015163), (727.0, 0.012708), (728.67, 0.027509), (729.42, 0.070408), (730.09, 0.046888), (730.69, 0.029807), (731.75, 0.016098), (732.0, 0.011765), (734.69, 0.040359), (735.07, 0.038607), (735.33, 0.015157), (736.42, 0.018442), (737.42, 0.024188), (739.3, 0.044944), (740.42, 0.103902), (740.67, 0.057976), (741.0, 0.086048), (741.25, 0.18903), (741.92, 0.051548), (742.17, 0.052111), (742.42, 0.126117), (742.75, 0.05845), (743.33, 0.055777), (744.17, 0.033971), (744.42, 0.033569), (744.67, 0.044505), (745.34, 0.035904), (746.17, 0.011256), (746.5, 0.031834), (746.75, 0.027774), (747.0, 0.012376), (747.96, 0.022119), (748.17, 0.022984), (750.25, 0.069726), (751.52, 0.023523), (751.99, 0.10232), (753.08, 0.054706), (753.5, 0.012123), (754.43, 0.030914), (755.33, 0.022359), (756.17, 0.018379), (756.5, 0.036724), (757.17, 0.010383), (757.42, 0.051194), (757.83, 0.022618), (758.17, 0.025799), (759.18, 0.026457), (760.89, 0.043745), (761.08, 0.032051), (761.33, 0.110508), (762.17, 0.012503), (762.58, 0.014039), (763.5, 0.011199), (764.17, 0.041548), (764.92, 0.013057), (765.5, 0.010429), (765.67, 0.009556), (767.28, 0.013167), (767.67, 0.011694), (768.23, 0.125244), (768.58, 0.064351), (769.0, 0.066177), (769.25, 0.079251), (769.83, 0.03535), (770.44, 0.02903), (770.83, 0.014286), (771.25, 0.045395), (771.5, 0.02177), (772.0, 0.028819), (772.25, 0.010642), (772.5, 0.027999), (773.61, 0.044228), (774.02, 0.028405), (779.0, 0.040267), (779.33, 0.041131), (779.33, 0.041131), (780.67, 0.011147), (781.83, 0.038322), (782.25, 0.169821), (782.5, 0.202187), (783.17, 0.168863), (783.58, 0.110395), (783.92, 0.02489), (784.17, 0.032404), (784.35, 0.047728), (784.67, 0.022389), (785.18, 0.037772), (786.0, 0.016875), (789.33, 0.024506), (791.0, 0.020958), (791.25, 0.050595), (791.58, 0.023702), (791.83, 0.048843), (792.37, 0.021882), (798.11, 0.025072), (800.17, 0.038005), (800.42, 0.025358), (801.17, 0.029295)]"
4893,mona_665,1138,CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,,,723.2494763360905,"[(52.253107, 0.012686), (52.387892, 0.013312), (52.921237, 0.01139), (53.039434, 0.410267), (53.262485, 0.012666), (53.878647, 0.013357), (53.898816, 0.012479), (54.011709, 0.014337), (54.744657, 0.011559), (55.018677, 0.804107), (55.055065, 1.020881), (55.384184, 0.012604), (55.459087, 0.013129), (57.034304, 1.010092), (57.070689, 1.278107), (57.46913, 0.012392), (57.625045, 0.012467), (57.935626, 0.012062), (59.050002, 0.146545), (59.061162, 1.571884), (59.107164, 0.011834), (59.350888, 0.011154), (59.40729, 0.015312), (59.508283, 0.015319), (59.627758, 0.01326), (60.387916, 0.010955), (60.454892, 0.010629), (61.029183, 1.809072), (62.689433, 0.014356), (63.395255, 0.011617), (64.729081, 0.013115), (64.826357, 0.014769), (67.054979, 0.437304), (67.407049, 0.012697), (68.08703, 0.013331), (68.198994, 0.013187), (68.796251, 0.012396), (68.909456, 0.01258), (69.027809, 0.010321), (69.034215, 5.170843), (69.070646, 0.134266), (69.420154, 0.012929), (70.037518, 0.058674), (71.013546, 0.100624), (71.049864, 0.704308), (71.086251, 0.999597), (71.336565, 0.012717), (71.672726, 0.011282), (72.089632, 0.012528), (72.777746, 0.01079), (73.029109, 1.231533), (73.047511, 0.030993), (73.065488, 0.327995), (73.618266, 0.013437), (73.951677, 0.01375), (75.131388, 0.011442), (76.260181, 0.013528), (77.015232, 0.01167), (77.039407, 0.110105), (77.042755, 0.013386), (77.046102, 0.01127), (77.440007, 0.013764), (77.875872, 0.012881), (79.021899, 0.364459), (79.054885, 1.219326), (79.257085, 0.014441), (80.055084, 0.055814), (80.058308, 0.015494), (80.27682, 0.010199), (80.892182, 0.014304), (81.034146, 2.911291), (81.070487, 1.546823), (82.473802, 0.012665), (83.01336, 0.037864), (83.049778, 20.200315), (83.08618, 0.105782), (83.23782, 0.01408), (84.053179, 1.052474), (84.960434, 0.206635), (85.029018, 11.194438), 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0.052777), (645.284797, 0.048612), (648.160254, 0.050736), (668.354575, 0.04877), (672.02553, 0.06663), (716.817988, 0.053939), (721.622427, 0.072757), (735.358712, 0.053545), (737.172448, 0.06172), (755.073423, 0.061773), (764.220924, 0.060002), (769.376899, 0.05079), (778.309911, 0.066863)]"
4896,mona_665,1138,CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,,,723.2494763360905,"[(53.862973, 0.014732), (54.407032, 0.013522), (55.017369, 0.015618), (55.018693, 0.809138), (55.055055, 1.165245), (55.643195, 0.01564), (56.026937, 0.011908), (56.340569, 0.017455), (56.358508, 0.011301), (57.034304, 1.088252), (57.070677, 0.952544), (57.262051, 0.015643), (57.822383, 0.013013), (57.860929, 0.014196), (58.373568, 0.013372), (58.995696, 0.016548), (59.049959, 0.136027), (59.061181, 1.337429), (59.231769, 0.010958), (60.154479, 0.018984), (60.615295, 0.012532), (61.029179, 1.848121), (62.216389, 0.014899), (65.188705, 0.013956), (66.358224, 0.012013), (66.529928, 0.010836), (66.573957, 0.014161), (67.054978, 0.44731), (67.384275, 0.011135), (67.390382, 0.014844), (68.653, 0.012174), (69.01889, 0.013642), (69.03421, 5.512354), (69.070565, 0.066483), (69.339658, 0.022238), (69.354437, 0.014565), (69.431488, 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0.019002), (103.03949, 0.032616), (103.050924, 0.049223), (103.054695, 6.436247), (103.058453, 0.017513), (104.058024, 0.359394), (105.070662, 0.013008), (105.775126, 0.014905), (106.0864, 0.030304), (106.241558, 0.014014), (107.049558, 1.701268), (107.311406, 0.015656), (109.028784, 1.782882), (109.065228, 1.807492), (109.101727, 0.027964), (110.976212, 0.013902), (111.044427, 43.908029), (111.117113, 0.013912), (111.735807, 0.014886), (112.047785, 2.738029), (113.059879, 0.04903), (114.168109, 0.017126), (115.039219, 0.051848), (115.346472, 0.012539), (116.986213, 0.900749), (117.091501, 0.082963), (118.212439, 0.015376), (119.049431, 7.688564), (120.052804, 0.61557), (120.549141, 0.015992), (121.028672, 0.167541), (121.065061, 0.939969), (123.044326, 3.527535), (123.60581, 0.015302), (124.047416, 0.04883), (125.059956, 0.085824), (126.835241, 0.016366), (127.039203, 3.472464), (127.156924, 0.012271), (128.04237, 0.034262), (129.054795, 1.207467), (129.106266, 0.014703), (131.049306, 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0.091089), (215.071073, 0.017855), (215.859222, 0.016021), (216.484818, 0.013768), (217.085936, 0.32607), (217.879734, 0.014071), (219.017628, 1.89804), (219.174498, 0.094967), (221.012306, 1.051118), (223.027927, 1.825193), (224.032124, 0.035955), (225.006875, 0.214541), (225.042688, 0.067223), (225.397084, 0.014709), (227.022797, 2.755136), (228.027222, 0.018614), (229.038613, 0.296193), (231.017172, 0.091608), (231.212188, 0.012839), (233.012384, 0.340817), (233.06951, 0.028915), (235.027996, 0.066041), (237.007163, 0.260676), (237.02828, 0.935112), (237.041621, 0.0376), (239.022594, 1.809549), (240.02601, 0.044336), (241.038607, 0.917079), (241.085868, 1.703121), (241.575976, 0.011964), (242.089291, 0.151996), (243.017468, 0.23538), (243.16038, 0.013655), (245.033525, 1.854934), (245.047642, 0.062927), (246.037937, 0.014915), (247.027831, 0.826845), (248.983465, 0.01758), (249.007288, 0.116683), (249.027607, 0.016885), (249.044086, 0.039826), (249.061036, 0.014075), (251.0228, 1.201916), (252.025871, 0.014682), (253.038456, 0.345309), (255.017088, 0.119057), (257.033283, 0.435353), (258.091477, 0.015888), (259.027483, 0.018122), (259.096844, 0.182041), (261.028157, 0.425595), (261.043113, 0.117016), (263.022722, 0.67323), (263.043377, 0.056076), (263.05883, 0.01836), (263.085582, 0.014388), (265.02365, 0.017238), (265.038224, 1.452046), (265.053971, 0.030987), (267.017652, 0.185114), (268.963578, 0.014556), (269.017712, 0.017172), (269.032999, 1.254324), (270.036781, 0.015328), (271.064517, 0.061193), (273.028194, 0.342547), (273.043529, 0.068434), (273.059461, 0.014704), (274.43521, 0.012993), (274.811436, 0.014034), (275.022281, 0.169837), (275.058765, 0.119336), (275.091116, 0.147238), (275.159557, 0.011857), (277.03834, 0.223332), (277.096729, 0.01673), (277.190282, 0.013027), (279.038479, 0.228882), (279.054213, 0.098275), (281.033291, 1.110021), (282.036903, 0.036519), (283.048624, 0.310485), (287.026522, 0.015473), (287.043473, 1.075873), (287.05896, 0.026133), (288.047312, 0.017171), (289.038213, 0.768082), (290.041873, 0.012636), (291.036867, 0.019588), (291.053877, 0.318869), (293.033193, 0.335997), (293.069992, 0.017019), (293.101074, 0.016531), (294.035456, 0.019824), (295.048638, 0.112497), (297.043897, 0.296894), (299.043261, 0.325243), (299.060542, 0.095729), (299.076371, 0.020349), (301.038334, 0.09648), (303.054508, 0.2075), (304.17332, 0.018197), (305.033459, 0.104798), (305.053233, 0.103705), (305.069981, 0.01436), (307.048678, 0.662052), (308.182973, 0.01369), (311.043134, 0.075583), (311.293635, 0.03589), (313.037988, 0.079805), (313.071787, 0.013008), (315.053967, 1.69093), (316.05818, 0.108473), (316.31181, 0.014727), (317.069814, 0.20276), (319.048884, 0.241717), (321.064663, 0.039199), (323.04302, 0.071166), (325.10444, 0.958286), (325.480479, 0.014749), (326.695176, 0.013509), (327.037642, 0.013063), (327.107265, 0.014363), (329.052869, 0.082487), (329.070987, 0.040086), (330.807991, 0.015758), (331.048699, 1.102261), (332.050555, 0.018042), (332.73878, 0.016144), (333.064588, 1.681526), (334.068099, 0.096207), (335.043198, 0.034062), (335.152341, 0.063536), (337.059488, 0.017392), (339.053656, 0.200999), (341.069862, 0.207682), (343.421022, 0.018966), (345.063154, 0.035047), (349.059297, 1.145567), (350.063158, 0.014809), (351.054516, 0.031536), (351.074917, 0.113752), (353.053435, 0.0444), (353.123724, 0.012042), (356.770317, 0.01538), (357.064517, 3.383215), (358.067846, 0.47391), (359.079324, 0.094867), (361.059969, 0.039234), (361.127718, 0.215495), (363.077027, 0.020792), (367.069861, 0.317316), (369.064962, 0.223026), (373.058821, 0.021959), (375.074985, 2.086279), (375.261353, 0.01361), (376.078487, 0.203775), (379.069775, 0.016023), (383.140446, 0.028331), (385.112131, 0.015567), (387.074811, 0.112662), (389.180269, 0.068996), (391.06979, 0.255403), (393.085138, 0.031593), (397.270366, 0.029289), (401.119857, 0.017608), (401.988723, 0.012688), (409.080122, 0.024785), (417.085589, 1.058573), (418.088089, 0.016467), (419.85133, 0.058304), (427.089264, 0.015742), (428.853963, 0.016481), (435.093891, 0.05361), (439.202348, 0.357151), (440.205574, 0.066056), (446.132696, 0.018128), (447.345965, 0.298848), (448.352513, 0.018531), (454.779581, 0.016655), (455.820375, 0.012448), (459.092854, 0.014728), (478.86679, 0.012797), (479.099708, 0.036317), (481.119573, 0.02238), (495.147523, 0.077335), (495.265751, 0.957583), (496.269015, 0.217588), (497.269462, 0.016153), (509.024888, 0.017609), (526.140083, 0.012003), (527.122577, 0.017429), (531.028773, 0.014246), (539.123009, 0.031447), (548.636925, 0.015027), (549.264411, 0.013536), (551.326681, 0.071033), (567.275172, 0.069639), (570.77404, 0.017172), (573.226197, 0.014219), (577.394493, 0.012382), (583.178247, 0.024937), (586.30108, 0.014662), (587.246957, 0.013384), (620.248032, 0.012841), (621.440077, 0.017086), (652.39746, 0.018493), (676.933826, 0.017403), (685.206749, 0.035155), (685.436053, 0.724867), (686.4377, 0.304237), (689.065163, 0.019826), (723.471147, 0.017548), (724.139081, 0.016778), (727.458653, 0.085156), (727.963567, 0.013897), (730.475882, 0.030831), (733.542653, 1.422257), (734.546956, 0.554923), (735.293826, 0.016063), (735.547487, 0.052823), (743.891041, 0.013786), (745.229701, 0.271225), (745.415835, 0.014649), (746.233662, 0.016289), (748.33136, 0.012802), (749.537276, 1.016644), (750.536928, 0.221229), (751.520834, 0.115114), (752.492484, 0.012852), (753.482489, 0.015072), (761.419532, 0.384083), (762.421438, 0.157177), (765.51752, 0.030236), (767.509385, 0.013645)]"
4897,mona_665,1138,CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,,,723.2494763360905,"[(53.727809, 0.034441), (53.938403, 0.036035), (54.227951, 0.031761), (55.018618, 1.111971), (55.055017, 2.685244), (55.454898, 0.0309), (55.556763, 0.034523), (55.865332, 0.033972), (56.482508, 0.03474), (56.965589, 0.884631), (57.034272, 1.254632), (57.070641, 1.172008), (59.049904, 0.07642), (59.06113, 1.149303), (59.116217, 0.036162), (59.138412, 0.036313), (59.184307, 0.025397), (59.767235, 0.026148), (61.029153, 2.257001), (62.450099, 0.028004), (62.952968, 0.045382), (63.347905, 0.039851), (64.125698, 0.032608), (65.039414, 0.045846), (66.267349, 0.035141), (67.054968, 0.947935), (67.504846, 0.035734), (67.571701, 0.037454), (68.626108, 0.037789), (68.798698, 0.029189), (69.034203, 7.160749), (69.070575, 0.064988), (69.112895, 0.029525), (70.037258, 0.031466), (70.184542, 0.036287), (70.927751, 0.040514), (71.049859, 0.311786), (71.086197, 0.592602), (71.593471, 0.03868), (73.029098, 0.75084), (73.04318, 0.033049), (73.065564, 0.074271), (73.838604, 0.033195), (74.563772, 0.029634), (74.587608, 0.037483), (75.52854, 0.029252), (76.530168, 0.043993), (76.781573, 0.033532), (77.039245, 0.0376), (77.5558, 0.037688), (79.021832, 0.270676), (79.054856, 1.795812), (79.383726, 0.03298), (81.034147, 4.146987), (81.070456, 2.236208), (82.037382, 0.034412), (83.049781, 28.098548), (83.086073, 0.031441), (83.898013, 0.037987), (84.053093, 1.05122), (84.652001, 0.03656), (84.960305, 1.788074), (85.029013, 10.897664), (85.101761, 0.293303), (86.032334, 0.047552), (86.239677, 0.025628), (86.575183, 0.034826), (87.04458, 1.146427), (88.578521, 0.03367), (89.060273, 1.812318), (89.394786, 0.029617), (89.859577, 0.025976), (89.90294, 0.034418), (90.176311, 0.035309), (90.56625, 0.039118), (90.603089, 0.025864), (90.764225, 0.03615), (90.936711, 0.041328), (91.039785, 0.0844), (91.054814, 6.008521), (92.980718, 0.041334), (93.037478, 0.098256), (93.070392, 0.417937), (93.797025, 0.038549), (95.049658, 8.437351), (96.053092, 0.117938), (96.887495, 0.033264), (97.028913, 4.752598), (98.975852, 5.856615), (99.044521, 0.506156), (100.742609, 0.029799), (100.745787, 0.044764), (101.437237, 0.028432), (101.593261, 0.028476), (101.804046, 0.039323), (102.177406, 0.040305), (102.970966, 0.039172), (103.054688, 17.335639), (103.058605, 0.135237), (103.599474, 0.037187), (104.05802, 1.351993), (104.107843, 0.046777), (105.014734, 0.037926), (105.045387, 0.036002), (105.070297, 0.041679), (107.049475, 2.650041), (109.02876, 1.393426), (109.065214, 1.739288), (110.253556, 0.033744), (110.975857, 0.192446), (111.044411, 52.986414), (111.902689, 0.034729), (112.025851, 0.047358), (112.047774, 3.386429), (113.412218, 0.031816), (114.755315, 0.034756), (116.986213, 3.787019), (118.043499, 0.033928), (119.04943, 6.667051), (120.052839, 0.218429), (120.616068, 0.040061), (121.02853, 0.093549), (121.065119, 0.150618), (121.342752, 0.030842), (122.11953, 0.038196), (123.044319, 2.715297), (125.387056, 0.037063), (127.039216, 1.724063), (127.477668, 0.027057), (128.986101, 0.232578), (129.054837, 0.631263), (129.575351, 0.048759), (130.926016, 0.034502), (131.001686, 0.037502), (131.0493, 100.0), (131.086188, 0.028493), (132.052637, 10.029872), (132.057911, 0.033191), (133.056552, 0.085971), (133.085937, 0.11864), (134.996643, 0.633306), (135.044174, 2.459997), (137.059777, 1.140884), (140.120899, 0.040151), (143.001539, 0.474689), (144.100353, 0.038641), (145.024224, 0.038969), (145.086963, 0.038849), (145.558167, 0.03214), (146.108767, 0.051867), (146.738345, 0.033033), (147.044165, 2.243302), (147.546489, 0.029506), (149.059933, 0.468637), (151.230444, 0.040342), (152.041762, 0.037039), (153.054729, 5.703071), (153.298262, 0.04434), (154.058079, 0.13352), (154.977944, 0.03994), (155.357847, 0.040826), (156.991638, 0.036598), (158.241163, 0.025868), (158.996523, 3.525862), (161.012256, 0.214967), (161.059643, 0.223373), (162.463287, 0.026464), (163.038952, 0.081025), (165.054762, 0.886853), (166.328034, 0.038557), (167.001608, 0.381291), (167.633412, 0.031706), (167.962216, 0.036147), (168.343967, 0.034078), (169.017389, 0.290687), (170.516001, 0.025483), (170.996372, 0.095032), (171.041941, 0.098503), (171.06512, 0.12714), (174.640184, 0.035717), (177.0073, 2.207263), (177.052532, 0.230577), (177.922394, 0.031178), (181.017079, 0.532293), (182.995903, 0.132775), (184.073473, 0.038765), (185.012437, 2.711601), (186.016571, 0.037428), (187.028008, 0.84542), (189.006705, 0.093546), (189.287178, 0.037247), (189.624921, 0.031257), (191.001671, 0.038682), (192.159247, 0.035421), (193.017363, 0.201751), (194.216574, 0.036184), (197.012347, 0.153518), (199.028068, 0.65068), (199.131728, 0.030326), (200.447731, 0.030056), (201.007018, 0.782947), (203.001448, 0.03421), (203.022967, 2.187949), (205.017427, 0.525881), (206.53688, 0.04664), (207.053894, 0.030236), (209.012422, 1.597572), (209.063118, 0.033247), (210.980411, 0.03489), (211.028002, 1.031075), (215.000857, 0.03409), (215.022048, 0.043178), (217.03952, 0.036328), (219.018109, 1.942576), (219.174718, 0.034953), (221.012443, 1.227389), (221.033262, 0.077593), (221.93756, 0.036086), (222.455511, 0.03592), (222.92518, 0.033813), (223.027728, 5.158829), (223.047046, 0.075324), (223.232611, 0.031149), (224.031906, 0.124411), (225.005763, 0.075137), (225.58937, 0.037633), (227.022832, 3.070414), (229.039036, 0.154366), (231.015931, 0.034671), (231.051943, 0.040005), (232.945777, 0.036153), (234.253043, 0.035068), (235.026878, 0.039286), (236.983454, 0.037492), (237.00796, 0.063348), (237.028467, 1.32234), (237.042729, 0.170392), (239.022842, 2.610585), (241.038343, 2.895625), (243.017831, 0.125312), (245.033465, 1.607432), (246.636139, 0.044335), (247.028141, 0.243349), (249.042689, 0.035411), (249.182182, 0.034338), (251.023037, 0.698975), (255.016443, 0.03359), (257.033388, 0.515882), (261.045352, 0.036553), (263.022247, 0.077355), (263.915531, 0.045589), (265.038833, 0.733174), (266.931176, 0.039768), (269.03293, 0.043963), (269.363627, 0.025051), (273.028792, 0.045364), (282.116338, 0.034697), (289.613094, 0.036089), (293.033549, 0.035506), (297.044235, 0.041429), (301.039307, 0.04266), (303.249735, 0.030041), (304.193312, 0.092815), (304.375656, 0.028108), (305.317262, 0.038783), (306.992838, 0.035664), (308.474932, 0.038558), (311.381135, 0.033957), (315.054295, 0.225382), (319.048077, 0.029437), (319.07268, 0.035706), (319.875301, 0.036597), (327.077808, 0.136348), (333.064534, 0.342665), (337.633795, 0.036542), (349.086731, 0.041758), (350.206792, 0.032242), (357.064884, 0.402351), (357.234241, 0.066049), (372.288494, 0.043251), (383.140063, 0.434774), (383.297454, 0.036029), (404.986368, 0.044397), (407.838184, 0.032251), (409.389843, 0.041102), (409.524285, 0.038082), (412.57881, 0.04048), (418.313833, 0.04626), (420.678774, 0.030644), (426.131537, 0.050191), (439.20222, 0.355164), (440.206852, 0.044215), (487.876253, 0.039874), (494.877174, 0.040535), (495.266766, 0.133411), (588.372362, 0.034133), (604.139213, 0.046495), (608.912954, 0.039382), (611.807376, 0.037027), (656.58676, 0.046483), (678.63734, 0.037146), (700.383449, 0.036376), (712.473049, 0.053541), (712.809506, 0.044822), (721.87517, 0.03784), (723.343976, 0.040995), (724.459602, 0.032299), (733.542491, 0.327825), (734.546411, 0.042653), (737.04775, 0.040955), (749.541085, 0.261836), (760.940341, 0.036354), (761.423495, 0.077819), (762.815264, 0.042391), (777.494845, 0.035225)]"
4898,mona_665,1138,CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)OC(=O)C=CC6=CC=CC=C6)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,,,723.2494763360905,"[(53.695692, 0.054315), (54.284028, 0.047071), (54.390018, 0.045131), (54.501102, 0.049804), (55.018638, 3.214899), (55.053664, 0.075576), (55.055026, 12.944646), (55.317091, 0.060886), (55.393705, 0.061679), (56.023997, 0.045264), (56.034623, 0.049573), (56.058343, 0.217817), (56.544057, 0.03821), (56.548189, 0.050441), (56.964094, 0.268075), (56.965573, 19.403781), (57.034254, 2.58507), (57.070676, 1.676295), (57.09911, 0.067075), (57.296284, 0.052113), (57.341202, 0.04453), (57.40323, 0.038588), (57.491676, 0.067631), (57.754439, 0.055059), (57.788187, 0.052597), (57.871573, 0.052774), (58.069101, 0.061737), (58.492965, 0.057067), (58.857603, 0.050513), (59.04986, 0.057408), (59.061154, 1.512586), (59.115142, 0.049742), (59.804573, 0.051343), (59.945551, 0.057199), (60.142632, 0.058922), (60.506643, 0.047198), (61.029156, 2.759502), (62.006663, 0.064094), (63.000318, 0.062075), (63.852819, 0.062149), (64.842578, 0.059926), (65.039311, 2.268184), (65.565308, 0.054589), (66.937066, 0.038143), (67.054959, 4.136175), (67.246852, 0.047399), (67.691665, 0.054957), (69.0342, 12.224055), (69.070584, 0.080475), (70.037385, 0.049324), (70.173237, 0.055128), (70.240838, 0.05812), (70.873965, 0.069876), (70.889005, 0.060648), (71.013421, 0.452411), (71.049887, 0.180444), (71.086195, 0.254506), (71.708312, 0.05257), (71.712161, 0.04652), (71.932391, 0.048391), (71.952518, 0.069555), (71.955668, 0.051396), (72.703818, 0.045888), (73.0291, 0.823377), (74.756268, 0.047807), (74.793698, 0.075369), (76.50018, 0.070104), (77.039269, 0.378128), (77.435178, 0.061075), (77.905078, 0.049167), (77.974726, 0.082378), (78.268092, 0.047514), (78.325721, 0.062568), (78.682072, 0.047228), (79.021806, 0.56293), (79.054876, 5.123414), (79.258579, 0.057236), (79.543632, 0.055705), (79.594415, 0.053366), (79.964159, 0.046862), 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0.129241), (102.970696, 0.126072), (103.05468, 100.0), (104.058, 8.446398), (104.414532, 0.051492), (104.671001, 0.05795), (104.80236, 0.051113), (104.856408, 0.06655), (105.045156, 1.22688), (105.070297, 0.056621), (106.24658, 0.068972), (106.74962, 0.061205), (107.049523, 5.152338), (107.661986, 0.054346), (108.018208, 0.07542), (108.789937, 0.052358), (109.028801, 0.469426), (109.065123, 0.826695), (110.975688, 1.799937), (111.044397, 58.651178), (111.048939, 0.665135), (112.047761, 3.434639), (112.081772, 0.053311), (112.9916, 0.059373), (114.711161, 0.054708), (115.24412, 0.066699), (116.986204, 14.522086), (118.825563, 0.058878), (119.049387, 5.471575), (119.430926, 0.046154), (120.643399, 0.071949), (121.06493, 0.060466), (121.953792, 0.054135), (123.044274, 2.013952), (124.94517, 0.056104), (126.003841, 0.056461), (126.404108, 0.046909), (126.959185, 0.048781), (128.573319, 0.067117), (128.986082, 2.951691), (129.341033, 0.056719), (129.584834, 0.070049), (131.00165, 0.260378), 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(1646.2358, 2.37133693695068), (1646.3938, 3.62725472450256), (1646.5278, 1.88624262809753), (1646.6751, 2.29368114471436), (1646.7608, 0.542307734489441), (1646.856, 3.14215064048767), (1647.0719, 3.10655999183655), (1647.2033, 1.97855019569397), (1647.3483, 3.88867545127869), (1647.4851, 2.67793035507202), (1647.606, 2.18360805511475), (1647.7638, 2.76369476318359), (1647.9175, 1.91923081874847), (1648.0996, 1.70266270637512), (1648.2382, 2.6949257850647), (1648.455, 6.34108400344849), (1648.5743, 2.03873610496521), (1648.7745, 1.15842497348785), (1649.0716, 2.43626379966736), (1649.2359, 1.9894688129425), (1649.3968, 3.39409351348877), (1649.528, 2.67414522171021), (1649.7068, 2.33595561981201), (1649.8143, 3.62715101242065), (1649.974, 0.941758215427399), (1650.0546, 1.03571426868439), (1650.2078, 2.41620874404907), (1650.4396, 2.69986248016357), (1650.5665, 1.88569319248199), (1650.7424, 3.22912764549255), (1650.8869, 3.98517179489136), (1650.9709, 0.628205180168152), (1651.0764, 2.75224351882935), (1651.1399, 2.25521969795227), (1651.2815, 2.48479843139648), (1651.4752, 1.44615375995636), (1651.6363, 2.68653845787048), (1651.7704, 4.02138710021973), (1651.8805, 4.26446866989136), (1652.029, 1.41849112510681), (1652.3045, 3.9948718547821), (1652.4422, 1.2910840511322), (1652.5923, 1.8742368221283), (1652.7072, 1.52258861064911), (1652.842, 1.32500004768372), (1652.9499, 0.615384638309479), (1653.0152, 0.541666626930237), (1653.2139, 2.750328540802), (1653.3868, 2.17902088165283), (1653.5067, 6.37410402297974), (1653.7065, 1.92845022678375), (1653.8485, 2.34566974639893), (1653.9763, 3.52322936058044), (1654.0736, 1.04326927661896), (1654.161, 1.1565934419632), (1654.2834, 2.32509183883667), (1654.4303, 3.73341774940491), (1654.5407, 2.33787393569946), (1654.7204, 2.59249091148376), (1654.9438, 1.29273498058319), (1655.1359, 1.35372948646545), (1655.2453, 0.864926695823669), (1655.3568, 1.40458571910858), (1655.5601, 2.11854815483093), (1655.7025, 1.35271668434143), (1655.8914, 2.91760015487671), (1656.0294, 3.98493576049805), (1656.2292, 3.85936141014099), (1656.4111, 1.78525650501251), (1656.5362, 1.42582404613495), (1656.6249, 0.796153903007507), (1656.7715, 3.33589720726013), (1656.8936, 1.0451922416687), (1656.9957, 2.17149186134338), (1657.1797, 3.43604302406311), (1657.2816, 1.51388907432556), (1657.4253, 3.25787568092346), (1657.5879, 0.770299196243286), (1657.7225, 0.961538434028625), (1657.8602, 1.24615395069122), (1657.9609, 0.775887548923492), (1658.0697, 3.85726499557495), (1658.2023, 2.76684975624084), (1658.3092, 0.550824165344238), (1658.406, 2.99568176269531), (1658.5905, 3.42902112007141), (1658.7077, 1.03311967849731), (1658.816, 2.44505476951599), (1658.9703, 2.74798941612244), (1659.2293, 1.17403841018677), (1659.3588, 3.14117836952209), (1659.4878, 2.57852578163147), (1659.6126, 2.7306694984436), (1659.7288, 2.92948698997498), (1659.9113, 5.06795310974121), (1660.038, 0.721153855323792), (1660.1423, 1.19818377494812), (1660.382, 1.78942310810089), (1660.5762, 3.36895608901978), (1660.7378, 1.00480771064758), (1660.8866, 2.02517485618591), (1661.0274, 2.28479862213135), (1661.1014, 1.60833334922791), (1661.2525, 3.39638686180115), (1661.4413, 2.30029010772705), (1661.5856, 3.82840776443481), (1661.7318, 1.7743284702301), (1661.8529, 1.86666667461395), (1662.0267, 1.04807686805725), (1662.1018, 1.81025636196136), (1662.3253, 0.78205132484436), (1662.4861, 1.39560437202454), (1662.6593, 1.65066885948181), (1662.8236, 1.31517088413239), (1663.0377, 3.72677731513977), (1663.1247, 3.01410269737244), (1663.289, 1.36195051670074), (1663.4716, 0.544871807098389), (1663.5746, 1.89423072338104), (1663.6686, 0.663461565971375), (1663.8453, 0.705128252506256), (1663.9574, 1.26427733898163), (1664.1904, 2.20128202438354), (1664.3343, 3.36018109321594), (1664.4768, 1.92664837837219), (1664.5842, 2.62007427215576), (1664.741, 1.68159341812134), (1664.8878, 2.7622377872467), (1665.0542, 2.04555869102478), (1665.1833, 4.10664319992065), (1665.473, 0.775641024112701), (1665.5586, 1.67403852939606), (1665.6935, 0.704670310020447), (1665.8732, 4.50721073150635), (1666.0156, 2.1365385055542), (1666.1539, 3.1713981628418), (1666.2538, 0.627747237682343), (1666.3433, 0.544871807098389), (1666.456, 3.98690462112427), (1666.5788, 2.88766813278198), (1666.7216, 0.694230735301971), (1666.8268, 3.41994714736938), (1667.0217, 4.20126485824585), (1667.344, 4.4347071647644), (1667.4426, 3.21474361419678), (1667.5647, 2.1004273891449), (1667.6571, 3.71112775802612), (1667.8318, 2.79305791854858), (1667.9644, 1.08150184154511), (1668.1518, 3.09153509140015), (1668.2753, 1.24175822734833), (1668.4527, 3.16895580291748), (1668.6192, 3.00096130371094), (1668.7847, 1.2478631734848), (1668.8696, 1.17115390300751), (1669.0267, 2.41813182830811), (1669.1442, 1.62884604930878), (1669.2711, 2.17982316017151), (1669.4052, 1.80714285373688), (1669.4838, 2.25669193267822), (1669.5952, 2.35480761528015), (1669.6787, 1.10576927661896), (1669.8686, 1.86891031265259), (1670.025, 3.46175384521484), (1670.1866, 0.541666626930237), (1670.2867, 1.46504890918732), (1670.4131, 5.56156444549561), (1670.592, 1.70192313194275), (1670.7073, 4.12317991256714), (1670.919, 2.75164818763733), (1670.9965, 2.32716965675354), (1671.1791, 2.87271070480347), (1671.3415, 2.85448718070984), (1671.4698, 0.615384638309479), (1671.5604, 5.67631959915161), (1671.6969, 2.01410269737244), (1671.8567, 3.43312168121338), (1671.9499, 1.55769228935242), (1672.0387, 2.72874617576599), (1672.2411, 4.26904344558716), (1672.42, 2.66089034080505), (1672.5874, 3.95283222198486), (1672.8042, 0.707692265510559), (1672.906, 2.29754281044006), (1673.0517, 3.69238042831421), (1673.2081, 3.30343794822693), (1673.3482, 3.32954812049866), (1673.4835, 2.35489916801453), (1673.6547, 2.65138077735901), (1673.8434, 2.86242628097534), (1674.044, 2.94002532958984), (1674.1433, 1.63343191146851), (1674.2667, 3.31560659408569), (1674.4049, 1.11492669582367), (1674.5256, 2.3905131816864), (1674.6454, 1.15769231319427), (1674.8289, 3.82202792167664), (1674.9971, 2.13415765762329), (1675.137, 2.60875225067139), (1675.3117, 4.62890720367432), (1675.4201, 1.15384614467621), (1675.5077, 2.24615383148193), (1675.614, 2.16708278656006), (1675.8105, 1.34120047092438), (1676.1168, 1.28044867515564), (1676.2176, 3.37355780601501), (1676.3489, 3.4802348613739), (1676.5632, 2.59711503982544), (1676.7797, 1.67702996730804), (1676.8814, 4.42049551010132), (1677.0086, 1.81959712505341), (1677.1418, 0.630769193172455), (1677.2313, 1.39423072338104), (1677.3234, 1.55961537361145), (1677.4525, 2.72863245010376), (1677.5586, 1.8125), (1677.7397, 1.88354694843292), (1677.9507, 2.31073713302612), (1678.2358, 1.79511833190918), (1678.4608, 3.11236238479614), (1678.5575, 2.54571127891541), (1678.7425, 1.89758861064911), (1679.0013, 1.05991125106812), (1679.1277, 2.29312372207642), (1679.2939, 1.55448710918427), (1679.3738, 2.19704151153564), (1679.5722, 1.45695960521698), (1679.7287, 2.65415143966675), (1679.8119, 1.20279717445374), (1679.9313, 2.23902869224548), (1680.0895, 1.65613555908203), (1680.2294, 1.36826920509338), (1680.3382, 2.67724370956421), (1680.4533, 2.67628216743469), (1680.5756, 0.632692337036133), (1680.6906, 3.99262833595276), (1680.9114, 3.37198901176453), (1681.0426, 2.47893762588501), (1681.2029, 0.548076927661896), (1681.3162, 2.47222232818604), (1681.4156, 1.27500009536743), (1681.6058, 1.02564108371735), (1681.7865, 2.15659332275391), (1681.9, 3.22140979766846), (1682.006, 2.8106062412262), (1682.2419, 3.21959686279297), (1682.4046, 2.85192322731018), (1682.5184, 2.04975581169128), (1682.6545, 1.68076920509338), (1682.7684, 2.11237382888794), (1682.8835, 1.31570518016815), (1683.004, 2.19063115119934), (1683.1083, 2.42564105987549), (1683.2081, 1.15609383583069), (1683.3947, 3.12728977203369), (1683.5217, 1.71560657024384), (1683.674, 3.98830890655518), (1683.8982, 1.8216187953949), (1683.9922, 1.01282048225403), (1684.3053, 2.46517086029053), (1684.3898, 1.38952994346619), (1684.5935, 4.61094236373901), (1684.7379, 1.6277471780777), (1684.9545, 4.20407772064209), (1685.0487, 3.38402032852173), (1685.1571, 0.958333373069763), (1685.2643, 2.05042743682861), (1685.3769, 0.969780266284943), (1685.5534, 2.25521993637085), (1685.692, 0.851923048496246), (1685.8566, 3.69291806221008), (1685.9733, 0.846794843673706), (1686.0864, 3.79907584190369), (1686.2065, 1.2148962020874), (1686.2869, 1.6314103603363), (1686.4078, 0.84807687997818), (1686.5416, 1.8182692527771), (1686.7035, 2.18809390068054), (1686.8193, 0.924450576305389), (1686.9134, 2.56932234764099), (1687.0326, 2.99396872520447), (1687.2058, 1.345299243927), (1687.395, 2.88898587226868), (1687.4789, 2.57793021202087), (1687.6211, 0.771367490291595), (1687.7206, 2.74209427833557), (1687.937, 2.46054792404175), (1688.0093, 1.46178817749023), (1688.1352, 2.36481904983521), (1688.2723, 1.19203305244446), (1688.4052, 2.09188032150269), (1688.5727, 1.93002140522003), (1688.7122, 2.39278841018677), (1688.8216, 2.87990856170654), (1689.0175, 1.83440160751343), (1689.2521, 5.14075136184692), (1689.4846, 1.05998170375824), (1689.6491, 1.00192308425903), (1689.8145, 2.17377614974976), (1690.1769, 2.11378622055054), (1690.3272, 2.48333334922791), (1690.4929, 1.39615380764008), (1690.6289, 1.85096156597137), (1690.7866, 0.84752744436264), (1690.9539, 0.817307710647583), (1691.1002, 3.36226153373718), (1691.2483, 2.19218587875366), (1691.3648, 0.542307734489441), (1691.6228, 1.61732721328735), (1691.7897, 1.59951162338257), (1691.8929, 1.03434062004089), (1692.1262, 2.0119047164917), (1692.2243, 3.45096158981323), (1692.3808, 2.63490676879883), (1692.5561, 1.49519228935242), (1692.6569, 3.14262795448303), (1692.7829, 0.894230782985687), (1692.9375, 1.86752140522003), (1693.0736, 2.12307691574097), (1693.203, 0.773076951503754), (1693.2971, 0.542307734489441), (1693.7204, 3.61882281303406), (1693.963, 0.581730782985687), (1694.0825, 2.02005505561829), (1694.2657, 1.33736276626587), (1694.3424, 1.78222632408142), (1694.4153, 1.78151702880859), (1694.4928, 3.19813537597656), (1694.6878, 0.637237787246704), (1694.8577, 1.65064108371735), (1695.0182, 0.974725306034088), (1695.1684, 1.84969067573547), (1695.3903, 1.39903843402863), (1695.5185, 4.84637594223022), (1695.6422, 2.38917064666748), (1695.7742, 1.47664833068848), (1695.8698, 4.75682926177979), (1695.9853, 1.23717951774597), (1696.089, 1.50555551052094), (1696.1856, 3.40734267234802), (1696.3536, 1.01343095302582), (1696.5259, 1.91965806484222), (1696.681, 3.12093997001648), (1696.8688, 4.31876468658447), (1696.9573, 1.25961542129517), (1697.1179, 1.08493590354919), (1697.1897, 2.96442294120789), (1697.3418, 0.967032968997955), (1697.5161, 4.24850177764893), (1697.8543, 1.80769228935242), (1698.0059, 3.58438634872437), (1698.416, 1.39670741558075), (1698.5164, 2.56438422203064), (1698.6858, 3.85053539276123), (1698.8368, 3.36098885536194), (1698.9764, 3.10876321792603), (1699.1428, 3.06223797798157), (1699.2828, 0.641025602817535), (1699.4169, 4.26590061187744)]"
5036,mona_1344,1163,CCCNCC1COC2(O1)CCC(CC2)C(C)(C)C,[M + H]+,Orbitrap (LCMS),P,,,270.2428,"[(58.0652, 0.0019893225423006484), (60.0807, 0.0033687305281593608), (72.081, 0.007620385689879642), (116.107, 0.37081554133449285), (270.2428, 0.6162060199051675)]"
5037,mona_1344,1163,CCCNCC1COC2(O1)CCC(CC2)C(C)(C)C,[M + H]+,Orbitrap (LCMS),P,,,270.2428,"[(58.065, 0.01120504776688434), (60.0807, 0.002486025320847863), (72.0808, 0.05505067970533245), (98.0966, 0.0030577656992601624), (116.107, 0.8144333818781778), (132.1018, 0.010958974864883668), (270.2428, 0.10280812476461346)]"
5038,mona_1344,1163,CCCNCC1COC2(O1)CCC(CC2)C(C)(C)C,[M + H]+,Orbitrap (LCMS),P,,,270.2428,"[(56.0494, 0.01117273823416059), (57.0698, 0.003693137748764611), (58.0651, 0.011033903230905482), (60.0807, 0.0020423834478748497), (67.0544, 0.0022307639824459473), (70.065, 0.011098324204144526), (72.0808, 0.1852239805231862), (74.06, 0.010340560355688016), (81.0699, 0.0026270766844127495), (98.0964, 0.019658021690677187), (116.107, 0.7364080159927201), (132.1021, 0.004471093905019641)]"
5039,mona_1344,1163,CCCNCC1COC2(O1)CCC(CC2)C(C)(C)C,[M + H]+,Orbitrap (LCMS),P,,,270.2428,"[(55.0543, 0.00479550518211543), (56.0495, 0.04178106458351118), (57.0699, 0.005638000482942819), (58.0651, 0.013580806250180866), (60.081, 0.007579578473302007), (67.0541, 0.004512393119459527), (70.0651, 0.03482815250417845), (72.0808, 0.28713652300556525), (74.06, 0.01736675019386257), (81.07, 0.0029463008165275316), (98.0964, 0.03635091016839802), (116.107, 0.5412094256578956), (132.1013, 0.0022745895620607474)]"
5040,mona_1344,1163,CCCNCC1COC2(O1)CCC(CC2)C(C)(C)C,[M + H]+,Orbitrap (LCMS),P,,,270.2428,"[(56.0495, 0.09272592526160711), (57.0698, 0.015262549277082168), (58.065, 0.015320081564338613), (60.0806, 0.005047220009242705), (67.054, 0.004494061578502786), (70.0651, 0.047003971528101346), (72.0808, 0.40365037014274746), (74.06, 0.02702345581219821), (79.0542, 0.003968504760073227), (81.07, 0.005229141194562341), (91.0541, 0.007427776322685469), (98.0964, 0.04531456959743921), (116.107, 0.32753237295141935)]"
5041,mona_1344,1163,CCCNCC1COC2(O1)CCC(CC2)C(C)(C)C,[M + H]+,Orbitrap (LCMS),P,,,270.2428,"[(55.0543, 0.005352567319278342), (56.0495, 0.13049084510517137), (58.0651, 0.031266145558190156), (67.0541, 0.007157946216602929), (70.065, 0.05447773745193682), (72.0808, 0.4840430419204798), (74.0601, 0.03257047698153159), (79.0541, 0.009307494238024235), (91.0543, 0.005228831396472211), (98.0964, 0.037668127873212935), (116.1069, 0.20243678593909947)]"
5263,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,15.0,,444.9869,"[(98.9838, 0.11576170152773212), (444.9854, 0.884238298472268)]"
5264,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,30.0,,444.9869,"[(98.9838, 0.9449577512696758), (444.9854, 0.055042248730324046)]"
5265,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,45.0,,444.9869,"[(98.9838, 1.0)]"
5266,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,60.0,,444.9869,"[(80.9734, 0.008572742609115516), (98.9839, 0.9914272573908844)]"
5267,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,75.0,,444.9869,"[(80.9734, 0.021402542903107023), (98.9839, 0.9785974570968929)]"
5268,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,90.0,,444.9869,"[(80.9734, 0.035889467696931895), (98.9839, 0.9641105323030681)]"
5269,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,15.0,,444.9869,"[(98.9839, 0.10231262580415285), (444.9854, 0.8976873741958472)]"
5270,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,30.0,,444.9869,"[(98.9838, 0.9439358727725472), (444.9856, 0.056064127227452666)]"
5271,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,45.0,,444.9869,"[(98.9838, 1.0)]"
5272,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,60.0,,444.9869,"[(80.9734, 0.009752482384660203), (98.9839, 0.9902475176153398)]"
5273,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,75.0,,444.9869,"[(80.9733, 0.028887451901281048), (98.9838, 0.9711125480987188)]"
5274,mona_27,1214,C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,[M + H]+,Orbitrap (LCMS),P,90.0,,444.9869,"[(80.9732, 0.034581661401741674), (98.9838, 0.9654183385982584)]"
5332,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.017692, 0.002721), (50.268194, 0.001468), (50.388226, 0.000916), (50.459574, 0.002984), (50.486311, 0.00261), (50.911535, 0.001932), (51.023704, 0.001179), (51.183938, 0.002358), (51.205953, 0.003238), (51.519247, 0.002541), (51.73593, 0.001453), (51.815575, 0.002848), (51.845618, 0.002721), (52.04634, 0.002548), (52.395294, 0.002584), (52.602367, 0.001355), (52.630881, 0.001261), (53.673954, 0.001204), (53.717091, 0.000902), (54.180585, 0.004213), (54.366409, 0.002783), (54.635354, 0.001617), (54.814813, 0.003408), (55.034924, 0.002673), (55.621732, 0.004088), (55.838064, 0.001012), (56.438297, 0.001513), (56.863018, 0.001096), (57.523703, 0.002242), (57.950768, 0.001387), (58.31555, 0.00101), (58.354059, 0.002126), (58.717195, 0.00248), (59.199433, 0.003487), (59.292231, 0.001307), (59.630304, 0.003448), (59.632476, 0.003445), (59.786568, 0.002381), (62.018675, 0.047387), (62.289345, 0.003473), (62.931985, 0.002047), (62.989991, 0.001267), (63.189201, 0.00106), (63.364991, 0.00071), (63.616591, 0.006663), (63.733712, 0.004201), (63.958138, 0.00245), (64.055409, 0.001572), (64.251849, 0.002278), (64.49173, 0.000921), (64.493131, 0.002467), (65.168069, 0.001487), (65.455898, 0.003756), (66.210123, 0.003227), (67.638704, 0.003834), (68.049704, 0.002411), (68.414476, 0.003346), (69.220223, 0.003319), (69.457566, 0.003618), (69.489372, 0.002341), (70.006736, 0.001236), (70.778942, 0.004131), (70.817132, 0.003465), (71.57681, 0.002801), (71.75792, 0.001454), (72.263508, 0.002186), (72.515706, 0.003826), (73.800428, 0.002662), (74.339633, 0.003028), (74.47772, 0.00102), (74.539501, 0.003298), (74.596131, 0.001985), (74.703578, 0.003128), (74.816432, 0.00226), (75.175947, 0.001126), (75.530632, 0.004033), (75.984096, 0.001938), (76.669314, 0.003439), (76.753484, 0.004004), (77.145232, 0.001354), (77.511358, 0.003004), (77.679665, 0.002263), (77.921135, 0.002601), (78.01343, 0.042768), (78.034142, 0.042762), (78.531946, 0.002666), (78.935931, 0.002865), (79.021206, 0.035487), (79.20507, 0.00179), (79.240594, 0.000945), (79.321768, 0.001916), (79.887334, 0.003469), (80.049485, 0.143592), (80.408129, 0.002735), (81.183431, 0.002988), (82.410778, 0.002247), (82.811424, 0.000835), (82.997961, 0.003657), (83.229243, 0.002059), (83.630612, 0.002403), (84.124385, 0.000774), (84.301243, 0.003353), (84.491529, 0.002332), (85.177354, 0.002188), (86.600861, 0.003421), (87.090449, 0.000829), (87.412218, 0.0026), (87.563905, 0.002498), (87.576851, 0.002096), (88.779636, 0.002265), (89.289195, 0.002276), (89.717658, 0.0037), (91.054165, 0.003047), (91.18677, 0.001077), (91.225627, 0.002683), (91.526032, 0.002958), (92.05011, 0.001009), (92.910218, 0.003106), (93.210416, 0.001193), (95.308061, 0.000822), (95.424079, 0.000821), (95.442227, 0.002368), (95.495639, 0.002223), (96.773305, 0.001188), (97.066474, 0.003272), (97.232195, 0.003556), (98.644441, 0.003758), (99.996805, 0.001987), (101.244329, 0.002272), (101.984545, 0.003541), (102.913408, 0.001646), (103.054179, 0.005833), (104.049516, 0.75017), (104.749647, 0.002025), (104.799349, 0.00229), (105.044789, 1.226387), (105.053023, 0.015089), (105.217617, 0.002017), (105.781305, 0.00333), (106.028525, 0.004478), (106.048087, 0.01895), (106.065167, 0.060088), (106.153882, 0.002466), (107.072791, 0.002674), (108.232858, 0.003735), (109.829923, 0.003029), (111.332177, 0.003401), (111.610875, 0.00372), (112.101041, 0.00187), (112.593299, 0.00344), (112.834185, 0.001041), (112.981333, 0.002347), (113.364508, 0.003527), (114.133302, 0.001579), (114.819561, 0.00365), (115.534035, 0.003874), (116.249199, 0.003458), (116.885061, 0.003544), (117.057304, 0.01187), (117.647398, 0.001226), (118.065213, 0.384119), (119.060505, 0.034746), (119.068839, 0.003942), (119.1499, 0.002931), (120.080813, 0.758539), (121.084174, 0.017206), (121.907563, 0.001261), (123.237765, 0.001105), (123.566043, 0.00089), (124.075773, 0.002084), (125.490672, 0.013139), (125.989079, 0.002457), (130.065126, 1.058269), (131.068369, 0.04755), (132.068241, 0.367573), (133.372081, 0.003625), (133.677665, 0.00159), (138.211269, 0.001249), (139.66393, 0.002548), (145.076025, 2.112177), (146.073337, 0.001111), (146.079301, 0.236772), (146.084933, 0.028985), (146.095358, 0.001108), (146.599473, 0.002968), (147.080733, 0.54917), (147.091643, 100.0), (147.124305, 0.00306), (147.99598, 0.001219), (148.088799, 0.814541), (148.094932, 10.817531), (148.108941, 0.0038), (149.098297, 0.09498), (149.46841, 0.000872), (149.492907, 0.001122), (150.298655, 0.003868), (150.472102, 0.003879), (151.553134, 0.00156), (152.854716, 0.002697), (152.94184, 0.005634), (153.561607, 0.003221), (153.959398, 0.018308), (156.978213, 0.002598), (157.033868, 0.003622), (159.564909, 0.00119), (160.570762, 0.003097), (162.604253, 0.003664), (162.989127, 0.001505), (163.273198, 0.003535), (165.182803, 0.001285), (166.569466, 0.003538)]"
5333,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.038953, 0.006086), (50.869614, 0.006293), (50.972333, 0.008114), (51.13798, 0.007986), (52.083162, 0.008419), (52.094465, 0.007707), (52.121647, 0.005909), (52.273332, 0.005372), (52.517689, 0.005283), (52.556549, 0.005806), (52.615427, 0.007952), (53.403984, 0.008483), (53.616437, 0.008368), (53.695951, 0.002904), (53.762106, 0.005446), (53.956103, 0.007838), (54.372341, 0.008536), (54.376721, 0.007813), (54.413755, 0.005496), (54.565132, 0.008951), (54.928723, 0.003199), (55.583608, 0.003222), (55.590437, 0.006931), (55.910983, 0.006047), (56.021546, 0.007911), (56.141225, 0.007915), (56.565808, 0.006094), (56.59132, 0.009019), (56.860259, 0.008794), (56.926469, 0.009307), (57.737124, 0.008509), (58.074473, 0.00562), (58.363855, 0.008023), (58.564718, 0.008072), (59.157606, 0.006237), (59.466611, 0.007375), (59.612913, 0.003461), (59.683175, 0.008486), (59.791137, 0.008613), (60.506988, 0.003234), (60.509855, 0.005677), (60.577492, 0.006087), (60.593793, 0.006718), (61.189898, 0.00852), (62.018698, 0.015413), (62.514005, 0.00881), (62.588705, 0.008514), (62.61526, 0.005847), (62.732498, 0.008482), (63.830584, 0.003171), (64.115972, 0.006741), (64.53093, 0.008112), (64.966522, 0.0051), (65.039415, 0.006517), (65.805309, 0.005346), (65.858868, 0.003414), (66.218579, 0.007479), (66.298739, 0.008476), (67.105332, 0.007098), (67.461017, 0.00632), (67.467533, 0.003128), (68.049689, 0.042292), (69.292896, 0.005486), (69.412309, 0.003075), (69.736952, 0.005993), (70.49476, 0.008497), (70.581638, 0.00629), (70.596292, 0.008225), (70.598859, 0.00636), (71.303103, 0.008429), (71.422913, 0.007489), (71.564355, 0.002857), (72.038831, 0.010067), (72.445847, 0.007684), (73.718143, 0.007556), (74.296804, 0.005747), (74.406795, 0.007308), (74.894954, 0.007396), (74.924942, 0.006691), (75.403176, 0.007964), (75.557503, 0.005421), (75.734954, 0.00913), (76.150733, 0.006569), (76.949749, 0.008186), (77.528515, 0.003177), (78.013671, 0.005962), (78.034003, 0.077961), (79.016919, 0.005395), (79.115029, 0.007891), (79.19673, 0.002914), (79.223031, 0.003115), (79.533804, 0.006158), (79.816858, 0.006267), (80.039279, 0.005548), (80.049465, 0.330003), (80.219908, 0.007772), (80.91607, 0.005616), (82.311421, 0.007567), (82.728084, 0.005907), (82.770841, 0.010767), (82.838746, 0.009112), (84.048879, 0.009471), (84.942299, 0.00314), (85.537212, 0.008334), (85.822107, 0.007507), (86.251509, 0.008982), (86.717505, 0.008474), (87.261061, 0.007058), (87.318859, 0.007884), (87.337792, 0.006402), (88.73066, 0.00856), (89.242573, 0.003788), (89.525774, 0.00816), (89.787573, 0.009283), (90.242249, 0.008258), (91.054212, 0.0374), (91.206398, 0.005337), (91.514899, 0.008399), (92.049462, 0.054541), (92.346582, 0.009687), (92.625298, 0.005513), (93.378421, 0.005353), (94.065157, 0.010412), (94.166731, 0.007329), (94.796586, 0.007133), (94.837928, 0.008756), (95.050734, 0.007586), (95.901593, 0.003279), (96.044604, 0.005945), (97.103941, 0.006488), (98.042701, 0.008072), (98.148685, 0.010908), (98.337798, 0.005715), (101.781798, 0.008099), (102.013955, 0.008278), (102.133037, 0.007606), (102.319473, 0.008013), (103.054188, 0.017597), (103.254876, 0.007878), (103.512726, 0.00864), (103.739812, 0.008817), (103.83652, 0.00593), (104.049523, 2.152226), (104.459081, 0.008388), (104.633014, 0.008221), (105.033543, 0.010778), (105.04479, 3.253074), (105.052836, 0.06126), (105.773775, 0.008797), (106.048032, 0.071264), (106.065073, 0.165877), (106.859504, 0.008573), (107.072788, 0.003328), (109.186465, 0.006834), (111.308914, 0.00912), (112.756452, 0.002998), (113.669147, 0.007858), (117.057476, 0.043534), (117.4487, 0.005896), (118.065189, 1.030946), (119.060498, 0.060094), (119.594355, 0.008094), (119.609089, 0.006427), (120.080845, 1.902913), (121.084244, 0.044202), (121.664833, 0.009098), (122.469627, 0.003483), (126.79036, 0.007951), (128.429105, 0.006929), (129.338474, 0.006186), (130.029982, 0.008256), (130.065118, 2.529515), (130.594854, 0.007264), (131.068339, 0.12236), (132.068183, 0.860621), (132.668011, 0.009127), (132.994171, 0.007988), (133.07168, 0.007176), (133.180607, 0.003121), (138.400015, 0.003214), (139.774697, 0.009828), (139.851104, 0.002993), (140.659163, 0.006326), (143.216498, 0.003725), (144.586441, 0.004191), (145.059428, 0.002767), (145.076078, 4.103877), (145.223376, 0.008874), (146.073693, 0.008187), (146.079373, 0.337357), (146.08518, 0.010076), (146.177071, 0.006107), (146.325192, 0.003197), (146.888696, 0.009235), (146.908611, 0.002824), (146.915292, 0.009181), (146.963837, 0.011957), (146.980771, 0.012686), (146.994836, 0.014651), (147.000999, 0.004287), (147.008701, 0.013224), (147.014666, 0.004422), (147.024152, 0.01853), (147.030962, 0.004992), (147.035975, 0.027005), (147.041511, 0.034395), (147.046728, 0.015983), (147.053282, 0.047964), (147.05666, 0.050588), (147.061621, 0.026412), (147.070974, 0.105272), (147.077644, 0.053899), (147.080816, 0.223038), (147.091684, 100.0), (147.105062, 0.169899), (147.109361, 0.116562), (147.121068, 0.072716), (147.128549, 0.007471), (147.13378, 0.025229), (147.138813, 0.046073), (147.148675, 0.016271), (147.154495, 0.016628), (147.162589, 0.0092), (147.166495, 0.01137), (147.168947, 0.011914), (147.183561, 0.014373), (147.188598, 0.00286), (147.191107, 0.002993), (147.200916, 0.010406), (147.210422, 0.009354), (147.228362, 0.011859), (147.257193, 0.008483), (147.273032, 0.009992), (147.712879, 0.006334), (148.088844, 0.855612), (148.094964, 10.382959), (148.107545, 0.015315), (148.121806, 0.009651), (149.098319, 0.041257), (149.521717, 0.009738), (149.864466, 0.008901), (149.926574, 0.00672), (151.176184, 0.003035), (152.441693, 0.009015), (153.959697, 0.006291), (154.035481, 0.005564), (154.206151, 0.007531), (155.189491, 0.010225), (156.410593, 0.009351), (163.644677, 0.00699), (164.600646, 0.00932), (165.647282, 0.003332)]"
5334,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.01984, 0.009709), (50.261125, 0.005102), (50.449156, 0.010157), (50.506739, 0.012162), (50.539833, 0.015722), (50.729015, 0.01403), (50.869034, 0.004455), (51.136062, 0.004985), (51.538922, 0.005418), (51.552595, 0.01009), (51.690816, 0.012848), (51.815543, 0.009821), (51.951729, 0.0109), (52.214902, 0.011427), (52.618776, 0.012898), (53.038904, 0.106345), (53.38801, 0.01339), (53.497922, 0.00954), (53.872659, 0.010356), (53.874549, 0.064898), (53.87545, 0.0413), (53.877529, 0.014948), (53.906346, 0.013204), (54.019799, 0.011762), (54.034074, 0.010488), (54.241948, 0.014072), (54.468534, 0.014324), (54.539585, 0.01307), (54.567161, 0.010271), (57.274826, 0.012245), (57.559244, 0.014604), (58.248361, 0.014765), (59.027987, 0.015793), (59.050608, 0.010175), (59.282932, 0.01454), (59.457532, 0.005681), (59.827967, 0.008996), (59.882772, 0.015788), (59.896845, 0.009411), (60.521862, 0.013512), (60.921274, 0.0053), (61.010784, 0.010914), (61.520256, 0.010655), (61.709619, 0.013451), (62.018675, 0.035534), (62.476263, 0.01057), (62.598278, 0.010196), (62.624199, 0.010391), (62.755038, 0.014628), (63.226802, 0.009182), (63.439499, 0.013396), (63.591333, 0.005965), (63.954902, 0.005326), (64.604413, 0.015062), (64.880797, 0.009943), (65.038761, 0.016354), (65.45134, 0.013961), (65.50285, 0.008649), (65.524199, 0.009944), (65.57184, 0.011707), (65.71372, 0.011916), (65.836254, 0.005661), (66.364325, 0.01296), (68.049585, 0.375524), (68.056629, 0.005066), (68.83118, 0.010286), (69.173206, 0.011478), (69.286843, 0.014817), (69.415433, 0.012648), (69.450531, 0.012184), (69.531568, 0.011588), (70.672488, 0.013359), (71.12112, 0.013115), (71.623005, 0.013273), (72.356751, 0.012593), (72.570828, 0.015981), (72.79568, 0.010829), (74.64153, 0.012593), (74.716282, 0.012531), (76.204812, 0.005681), (76.633325, 0.005143), (76.883545, 0.009621), (77.038529, 0.080164), (77.313874, 0.015479), (77.911276, 0.005167), (78.03387, 1.705898), (78.457227, 0.013878), (78.495708, 0.005236), (78.578986, 0.004894), (78.699145, 0.014064), (79.011329, 0.009809), (79.041795, 0.030425), (79.05422, 0.23594), (80.049492, 2.152522), (80.162816, 0.014834), (80.603654, 0.014253), (80.691544, 0.004553), (80.890024, 0.013494), (81.403032, 0.015425), (81.840465, 0.014484), (84.302306, 0.013473), (84.344791, 0.015182), (86.072796, 0.009489), (86.622615, 0.009878), (87.283383, 0.010092), (87.353546, 0.009889), (87.554156, 0.015011), (87.90155, 0.015232), (88.116355, 0.010931), (88.777727, 0.01167), (90.723935, 0.010774), (91.054253, 1.415974), (91.867051, 0.012671), (92.04946, 0.959452), (92.880434, 0.011967), (93.05738, 0.136498), (93.069716, 0.062816), (93.544356, 0.010986), (94.045245, 0.009319), (94.06511, 0.21492), (95.049146, 0.310737), (95.759541, 0.006535), (96.044392, 0.683889), (96.143314, 0.011551), (96.275526, 0.014953), (98.016698, 0.014001), (98.204991, 0.009668), (98.332077, 0.005064), (98.4374, 0.01295), (98.488605, 0.013126), (98.787099, 0.014154), (101.584378, 0.016842), (101.823397, 0.014185), (102.275485, 0.014053), (102.759329, 0.005941), (103.054232, 1.45025), (104.049502, 15.549572), (104.053732, 0.149856), (104.204869, 0.01565), (104.360544, 0.014657), (104.780166, 0.011721), (105.044783, 21.549978), (105.052936, 1.242598), (105.096001, 0.004677), (106.048108, 1.430586), (106.065159, 1.272122), (106.229211, 0.010057), (106.310196, 0.006462), (107.072989, 0.145769), (107.100764, 0.014519), (107.494253, 0.006319), (107.944707, 0.018364), (107.95204, 0.006327), (108.547867, 0.017719), (108.640818, 0.005859), (108.980612, 0.01604), (110.060047, 0.192613), (110.579438, 0.011982), (111.234432, 0.005309), (112.78744, 0.015456), (113.576751, 0.009579), (115.016233, 0.005837), (115.747065, 0.018132), (116.613301, 0.005622), (117.057326, 1.013294), (118.065142, 5.336495), (118.069801, 0.027027), (119.060453, 1.060114), (119.068491, 0.341264), (119.849465, 0.00633), (120.080837, 7.727054), (120.414881, 0.018683), (120.888422, 0.009102), (121.08413, 0.518418), (122.060305, 0.02124), (123.055385, 0.01659), (126.608059, 0.011361), (126.935191, 0.0161), (127.314047, 0.010709), (128.049417, 0.151738), (128.2232, 0.017349), (130.065179, 11.038175), (130.285119, 0.005401), (131.060448, 0.265215), (131.068486, 0.973895), (132.068221, 4.276496), (133.071621, 0.236332), (134.019854, 0.006334), (136.298233, 0.013666), (137.225504, 0.010152), (137.235019, 0.009805), (137.439826, 0.011125), (137.833746, 0.014967), (138.999581, 0.013119), (139.055043, 0.015083), (145.076114, 14.182854), (146.046299, 0.015019), (146.060558, 0.012061), (146.07906, 1.339516), (146.084867, 0.065817), (147.080895, 0.026782), (147.091704, 100.0), (148.088895, 0.786663), (148.094914, 11.186893), (150.555519, 0.010767), (152.887097, 0.005981), (154.045048, 0.005815), (155.74522, 0.011442), (156.994818, 0.010889), (158.238677, 0.011273), (159.604822, 0.014532), (159.812241, 0.005963), (160.15653, 0.015089), (162.46628, 0.00511), (165.167812, 0.005083), (165.307036, 0.013489), (165.907928, 0.014365), (166.467569, 0.015627), (167.044067, 0.013794), (168.874012, 0.014025), (169.338431, 0.013728)]"
5335,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.996709, 0.003567), (50.998083, 0.008411), (51.153844, 0.011746), (51.211859, 0.004905), (51.666106, 0.004435), (51.672183, 0.003167), (51.968195, 0.003127), (52.174696, 0.012995), (52.338653, 0.010119), (52.512564, 0.012787), (52.903344, 0.011345), (53.263825, 0.012061), (53.273228, 0.00378), (54.007432, 0.007042), (54.07758, 0.012613), (54.613671, 0.00499), (54.995076, 0.010784), (56.049735, 0.003127), (56.097921, 0.003303), (56.628865, 0.004246), (57.27168, 0.002733), (57.301249, 0.005072), (57.390784, 0.006736), (57.4419, 0.007064), (57.541476, 0.009915), (57.736701, 0.005795), (57.877346, 0.012266), (57.935092, 0.084189), (58.065397, 0.066798), (58.179979, 0.004302), (59.257806, 0.003177), (59.606101, 0.013882), (60.004674, 0.040796), (60.290497, 0.002923), (61.010891, 0.916127), (61.0634, 0.003563), (62.072048, 0.00925), (62.221596, 0.004256), (62.650585, 0.01318), (62.92046, 0.007116), (63.343824, 0.006073), (63.42031, 0.002891), (63.546251, 0.010016), (63.704058, 0.00366), (63.916926, 0.004232), (64.179206, 0.003291), (64.457014, 0.006847), (64.556016, 0.005287), (64.659518, 0.00441), (64.78165, 0.013025), (64.917828, 0.003687), (64.932778, 0.002936), (65.24749, 0.00402), (65.419584, 0.01247), (67.054454, 0.028126), (67.734344, 0.011013), (68.947897, 0.011585), (69.00781, 0.011659), (69.009778, 0.421232), (69.069982, 0.022569), (69.355513, 0.011428), (69.359523, 0.00868), (69.41728, 0.01142), (69.510269, 0.003117), (70.065217, 0.003065), (70.099869, 0.003959), (70.676237, 0.009533), (70.778205, 0.00755), (70.916425, 0.003109), (71.699813, 0.00854), (72.044428, 0.048008), (72.681429, 0.003291), (73.471664, 0.009463), (73.535881, 0.010984), (73.54837, 0.00364), (74.219221, 0.006161), (74.744782, 0.00845), (74.982754, 0.006937), (75.009216, 0.010011), (75.778528, 0.004385), (75.945403, 0.053122), (76.651809, 0.004052), (77.054797, 0.014418), (77.539374, 0.012361), (78.177465, 0.00425), (78.665844, 0.002892), (78.821937, 0.009473), (79.021239, 0.788229), (79.054284, 0.007658), (79.403871, 0.00444), (79.914945, 0.005052), (80.24348, 0.006025), (81.069949, 0.029306), (81.222209, 0.008904), (81.990476, 0.110059), (82.491931, 0.033699), (82.494454, 0.725845), (82.828711, 0.009624), (82.984416, 0.0034), (82.994814, 0.006245), (83.085487, 0.039798), (83.493057, 0.011719), (84.182379, 0.003742), (84.655066, 0.008594), (84.931398, 0.009392), (85.371403, 0.006116), (85.41073, 0.007442), (85.999354, 0.004655), (87.098042, 0.010713), (87.436467, 0.004329), (88.574612, 0.003779), (88.880113, 0.004688), (89.070963, 0.083683), (89.301692, 0.004415), (90.005831, 2.642734), (90.149404, 0.005976), (90.237265, 0.00306), (90.354617, 0.008427), (90.506447, 0.15915), (90.518059, 0.002841), (90.566275, 0.003663), (90.64661, 0.007907), (90.995685, 0.013804), (91.004692, 0.469535), (91.258786, 0.003609), (91.261297, 0.01024), (91.496682, 0.008404), (91.49933, 1.48832), (91.999692, 0.004421), (92.002895, 0.010454), (92.187256, 0.005925), (92.248772, 0.003434), (92.497991, 0.103789), (92.948705, 0.009258), (93.069931, 0.04445), (93.528785, 0.006645), (93.956121, 0.004164), (94.197237, 0.008675), (94.687023, 0.007071), (94.989636, 0.002884), (95.034758, 0.009102), (95.060391, 1.39648), (95.085482, 0.010637), (95.524157, 0.005138), (95.987372, 0.005011), (96.041042, 0.007505), (96.99763, 0.004736), (97.101144, 0.003535), (97.143542, 0.011113), (97.347359, 0.004728), (98.060086, 0.031596), (98.096346, 0.165113), (98.593886, 0.011894), (98.956916, 0.009041), (99.011165, 15.836327), (99.51146, 1.986727), (100.000899, 0.071622), (100.009647, 3.075906), (100.013602, 0.022288), (100.187154, 0.010555), (100.504769, 3.299343), (100.509037, 0.017396), (100.587962, 0.009574), (100.989439, 0.004697), (101.005032, 0.191102), (101.008195, 0.004623), (101.503188, 0.519986), (101.998672, 0.015774), (102.501696, 0.012681), (102.791054, 0.00388), (103.512748, 0.003779), (104.300574, 0.003102), (104.501481, 0.006927), (105.256884, 0.005592), (105.795918, 0.010913), (106.019054, 0.136463), (107.000101, 0.007801), (107.060285, 0.003672), (107.085586, 0.121298), (107.120441, 0.003212), (108.016415, 100.0), (108.510814, 0.006824), (108.511575, 0.007231), (108.516811, 15.230752), (109.010029, 0.016073), (109.014875, 20.740395), (109.101072, 0.020489), (109.510345, 0.121901), (109.51484, 1.188448), (110.013105, 1.335404), (110.016729, 0.06721), (110.516066, 0.010518), (110.906316, 0.005685), (111.223412, 0.014028), (111.652486, 0.01065), (112.075767, 0.003435), (112.153257, 0.011941), (113.485258, 0.020414), (113.650851, 0.006916), (113.985373, 0.003351), (113.989424, 0.948343), (114.091944, 0.003348), (114.490179, 0.029175), (114.987697, 0.065581), (115.024321, 1.986116), (115.524813, 0.147008), (115.906466, 0.003889), (116.005304, 0.137546), (116.022642, 0.253964), (116.966583, 0.005101), (117.002815, 0.006533), (117.021688, 2.417625), (117.522272, 0.22675), (117.85513, 0.009902), (118.020223, 0.393733), (119.001271, 0.055576), (119.018174, 0.0141), (119.524562, 0.209047), (119.792999, 0.00907), (120.997326, 0.37573), (121.501084, 19.583625), (121.60673, 0.007474), (122.001536, 3.377782), (122.067238, 0.005827), (122.224555, 0.005013), (122.499366, 5.037696), (122.994664, 0.134667), (122.999771, 0.358678), (123.091657, 0.008058), (123.116815, 0.05471), (123.482038, 0.006757), (123.497472, 0.353307), (124.086947, 0.047317), (124.11214, 0.061562), (124.936502, 0.011291), (125.095896, 0.012247), (126.091242, 0.068356), (129.012816, 20.682777), (129.199749, 0.009499), (129.44916, 0.00469), (129.513422, 3.693971), (130.002537, 0.857968), (130.01114, 5.234673), (130.05935, 0.015953), (130.506402, 98.319), (130.981766, 0.136202), (131.006892, 17.396642), (131.014661, 0.014479), (131.230155, 0.014309), (131.498289, 0.005202), (131.504636, 26.535812), (132.004769, 2.536092), (132.080563, 0.004545), (132.502625, 2.172988), (132.958024, 0.012448), (133.003217, 0.021266), (133.101247, 0.003516), (133.127162, 0.004038), (134.661551, 0.004507), (135.080428, 0.005076), (136.075806, 0.009323), (137.01153, 0.09002), (137.514282, 1.295115), (137.928063, 0.372533), (137.954459, 0.100038), (138.018127, 73.185373), (138.512839, 0.036452), (138.518778, 14.100028), (139.009614, 0.005655), (139.016381, 19.336555), (139.040221, 0.003988), (139.410117, 0.011568), (139.511299, 0.130429), (139.516921, 2.200329), (139.633635, 0.011325), (139.727859, 0.013169), (139.857181, 0.006223), (139.923813, 0.028495), (140.014317, 1.690658), (140.508685, 0.010201), (140.51573, 0.013434), (141.035996, 0.003303), (141.102181, 0.16028), (142.014285, 0.15043), (142.549324, 0.003489), (144.00124, 0.040187), (144.997438, 1.731799), (145.026014, 0.820314), (145.526839, 0.030918), (145.966388, 0.040333), (145.99736, 0.015566), (146.024169, 0.086329), (146.753707, 0.013626), (146.995035, 0.005388), (148.835247, 0.004548), (149.526215, 0.086745), (149.541127, 0.015636), (150.17037, 0.009779), (150.838677, 0.012949), (150.968806, 0.005342), (151.112168, 0.009361), (151.308978, 0.015125), (151.810063, 0.004537), (152.000079, 0.012827), (152.143349, 0.020579), (152.951744, 0.008644), (153.434864, 0.003015), (153.959277, 3.696669), (154.122559, 0.050032), (154.946994, 0.468494), (154.957067, 0.069891), (155.120292, 0.003371), (155.954708, 1.649034), (155.96515, 0.018487), (156.945379, 0.009587), (156.962421, 0.014854), (157.01815, 0.005278), (158.953453, 0.011781), (159.012868, 0.003059), (159.20955, 0.014711), (159.402401, 0.012369), (162.607928, 0.003737), (163.977217, 0.040537), (167.107036, 0.013012), (167.118105, 0.025151), (167.127158, 0.01835), (167.313199, 0.013009), (168.065887, 0.011976), (168.067254, 0.01199), (168.076733, 1.128338), (168.101869, 0.064991), (168.11164, 0.01878), (168.138229, 0.587552), (168.174669, 0.026665), (168.884637, 0.009228), (168.917251, 0.003637), (168.935911, 0.005499), (169.075899, 0.352007), (169.133873, 0.017286), (169.14163, 0.04208), (170.079587, 0.009929), (170.096289, 0.010188), (170.117623, 0.563412), (170.129082, 0.176388), (170.153965, 15.423433), (170.1899, 0.017269), (170.918228, 0.00337), (170.964434, 0.014223), (171.0552, 0.141079), (171.062629, 0.019255), (171.091602, 0.017179), (171.149481, 0.207029), (171.157378, 0.495793), (171.904428, 0.016846), (172.760642, 0.004895), (172.957684, 0.015407), (174.10125, 0.012122), (181.618349, 0.003545), (183.357771, 0.010018), (185.9304, 0.010645), (185.949175, 0.427429), (186.927762, 0.022576), (186.947019, 0.104387), (187.008081, 0.005022), (187.94458, 0.128039)]"
5336,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.021886, 0.003103), (50.13491, 0.00971), (50.853341, 0.008541), (51.005216, 0.002663), (51.029353, 0.004721), (51.057334, 0.007588), (51.849097, 0.002546), (51.903503, 0.00478), (52.375567, 0.011862), (53.604346, 0.010653), (53.708794, 0.003898), (53.780786, 0.002645), (53.857177, 0.002199), (54.079799, 0.002323), (54.284693, 0.002172), (54.601251, 0.009043), (54.740888, 0.00588), (54.774564, 0.002499), (55.054579, 0.011492), (55.137285, 0.008764), (55.139228, 0.008227), (55.728197, 0.007975), (55.900784, 0.006401), (56.04984, 0.006335), (56.096575, 0.010051), (56.461383, 0.003227), (56.533822, 0.002119), (56.773319, 0.002372), (56.901885, 0.003375), (56.993823, 0.0024), (57.504243, 0.007326), (57.657466, 0.002795), (57.67247, 0.009603), (57.69459, 0.002651), (57.887446, 0.008374), (57.935084, 0.262974), (58.03591, 0.002225), (58.065404, 0.024006), (58.218099, 0.00775), (58.361263, 0.004017), (58.936717, 0.00731), (58.960594, 0.005902), (58.99174, 0.004747), (58.997772, 0.009616), (59.195773, 0.004828), (59.350062, 0.004248), (59.431081, 0.007023), (59.506673, 0.003078), (59.574772, 0.006719), (59.620934, 0.009507), (59.849823, 0.007874), (59.930466, 0.049323), (59.985463, 0.002253), (60.004701, 0.057501), (60.124381, 0.002217), (60.130196, 0.004185), (60.206332, 0.007694), (60.270225, 0.002296), (60.407306, 0.00972), (60.54915, 0.008623), (60.555724, 0.002351), (60.578562, 0.008551), (60.724415, 0.002065), (61.006695, 0.004169), (61.010908, 0.560106), (61.13042, 0.01102), (61.233402, 0.003114), (62.139912, 0.001992), (62.146922, 0.012867), (62.187284, 0.002673), (62.599646, 0.007701), (62.908121, 0.003651), (63.057375, 0.002433), (63.575956, 0.008245), (63.610979, 0.002612), (63.785949, 0.003245), (63.82067, 0.004271), (63.949271, 0.012295), (64.203216, 0.002118), (64.746342, 0.004615), (65.117153, 0.008251), (65.6706, 0.004487), (66.624216, 0.008328), (66.773451, 0.003791), (66.875494, 0.007207), (66.986654, 0.003207), (67.054372, 0.005735), (67.08537, 0.007013), (68.086166, 0.007797), (68.302064, 0.008584), (68.530309, 0.003411), (68.824216, 0.01044), (69.009802, 0.507144), (69.069988, 0.007405), (69.433663, 0.003594), (69.833669, 0.004029), (70.008519, 0.004207), (70.065249, 0.002972), (70.377945, 0.007327), (70.421364, 0.003532), (70.719279, 0.011759), (70.811352, 0.003334), (71.576678, 0.010311), (71.887983, 0.007379), (72.044434, 0.039681), (72.497544, 0.008439), (72.50724, 0.002326), (72.763385, 0.003298), (73.433488, 0.00985), (73.904066, 0.006857), (74.587947, 0.003604), (74.856484, 0.009616), (74.953603, 0.004324), (74.956205, 0.003867), (75.94542, 0.016564), (76.104575, 0.007574), (76.489853, 0.012544), (76.99288, 0.003916), (77.236622, 0.004004), (77.809758, 0.008339), (77.838328, 0.01015), (77.940731, 0.004328), (78.013508, 0.002774), (78.285149, 0.010458), (78.56186, 0.003573), (78.757775, 0.003684), (79.021266, 0.702227), (79.054292, 0.008048), (79.105575, 0.010884), (79.285869, 0.009415), (80.017755, 0.006321), (80.726618, 0.006242), (81.069897, 0.024929), (81.990359, 0.059001), (82.061622, 0.004751), (82.201813, 0.003333), (82.491617, 0.005885), (82.494294, 0.351078), (82.536454, 0.002216), (82.603962, 0.004551), (82.955148, 0.00813), (83.085461, 0.028206), (83.415076, 0.003884), (83.635623, 0.003228), (84.277987, 0.002273), (84.328204, 0.006711), (85.018364, 0.003396), (85.425205, 0.003338), (86.149472, 0.006696), (86.465564, 0.004127), (87.136807, 0.002674), (87.541639, 0.003147), (87.841342, 0.009756), (87.858239, 0.003117), (88.265677, 0.003991), (89.071013, 0.026651), (89.154759, 0.011797), (89.188254, 0.002343), (90.00582, 1.374769), (90.161995, 0.00252), (90.506323, 0.033892), (90.856597, 0.009924), (90.995652, 0.079892), (91.004562, 0.200667), (91.492307, 0.003429), (91.499359, 1.652815), (91.999834, 0.056522), (92.174995, 0.005464), (92.477529, 0.003884), (92.497948, 0.194027), (92.99322, 0.010969), (93.069949, 0.011585), (93.459926, 0.009923), (93.955973, 0.010514), (95.060414, 0.95741), (95.38583, 0.002806), (95.555738, 0.006379), (95.676641, 0.002455), (95.9244, 0.003914), (97.23531, 0.005836), (98.060114, 0.027787), (98.0964, 0.094303), (98.221355, 0.010076), (98.763358, 0.003322), (98.886688, 0.003835), (99.011188, 15.919407), (99.511481, 2.204768), (99.674173, 0.004287), (100.000919, 0.540331), (100.00965, 3.236574), (100.013411, 0.085057), (100.274351, 0.002845), (100.504779, 9.134332), (100.508554, 0.152665), (100.515265, 0.009632), (100.999247, 0.009544), (101.004933, 1.167893), (101.503169, 1.763699), (102.003491, 0.021729), (102.284281, 0.006748), (102.501132, 0.013946), (103.820535, 0.004066), (104.483905, 0.003039), (104.511232, 0.006624), (104.67762, 0.008652), (105.71057, 0.00254), (105.994156, 0.010728), (106.01898, 0.132568), (106.589591, 0.004859), (107.085523, 0.038049), (107.51256, 0.091858), (108.009913, 0.041089), (108.016442, 100.0), (108.252018, 0.009399), (108.307571, 0.0045), (108.361657, 0.003892), (108.493453, 0.005588), (108.516832, 15.01259), (109.014866, 22.38), (109.1015, 0.016828), (109.50997, 0.57462), (109.515003, 1.272001), (110.013117, 1.245818), (110.016883, 0.128464), (110.096228, 0.009524), (110.368866, 0.00372), (110.455446, 0.00604), (110.508412, 0.059092), (110.51437, 0.00902), (110.519125, 0.003439), (110.880033, 0.008461), (111.480402, 0.009097), (112.786016, 0.003657), (113.311413, 0.009399), (113.335918, 0.012952), (113.379343, 0.009375), (113.989498, 0.166958), (115.024306, 1.953016), (115.193702, 0.004766), (115.524751, 0.147392), (116.005353, 0.012256), (116.022732, 0.32964), (116.966383, 0.010058), (117.021701, 2.285268), (117.522427, 0.266296), (117.97322, 0.002393), (118.020111, 0.407996), (118.682386, 0.002655), (118.823024, 0.006104), (119.001117, 0.036933), (119.213296, 0.009036), (119.524514, 0.196323), (119.769393, 0.002311), (120.025653, 0.004026), (120.264291, 0.002217), (120.523158, 0.004644), (120.997382, 0.016401), (121.501099, 5.967779), (121.600445, 0.00505), (121.996622, 0.003774), (122.001494, 0.954558), (122.499412, 1.493985), (122.930535, 0.005131), (122.994548, 0.03571), (122.999392, 0.059685), (123.116698, 0.007189), (123.497548, 0.031551), (123.563936, 0.009616), (123.938639, 0.009796), (123.974219, 0.010645), (124.02765, 0.011328), (124.086369, 0.00437), (124.112123, 0.024646), (124.546405, 0.002324), (125.095845, 0.007003), (125.399104, 0.006999), (126.091322, 0.051889), (126.522412, 0.004087), (126.602537, 0.011557), (126.986445, 0.002702), (129.012859, 1.879574), (129.199399, 0.003896), (129.513602, 0.162945), (129.985703, 0.003749), (130.002413, 0.098823), (130.011215, 0.414649), (130.50643, 27.138118), (130.962423, 0.004537), (130.981786, 0.216257), (131.006909, 4.960969), (131.013353, 0.004639), (131.1124, 0.002701), (131.504638, 7.260874), (131.669537, 0.002808), (132.004985, 0.782604), (132.502854, 0.634651), (136.076233, 0.004735), (137.011787, 0.250015), (137.514292, 0.270006), (137.928005, 0.3447), (138.018166, 5.840454), (138.257771, 0.002222), (138.51295, 0.02493), (138.518685, 1.046751), (138.679963, 0.00869), (138.937458, 0.003224), (139.010293, 0.011136), (139.016302, 1.468325), (139.511166, 0.022061), (139.516945, 0.067415), (139.566902, 0.004584), (139.923525, 0.030683), (140.014471, 0.065505), (140.93182, 0.011216), (141.10197, 0.053445), (141.444511, 0.002627), (142.01415, 0.0149), (142.584668, 0.014454), (144.001112, 0.002435), (144.997471, 0.61787), (145.026335, 0.003029), (145.996755, 0.003236), (146.024433, 0.002075), (146.239689, 0.007372), (147.53766, 0.010206), (150.403103, 0.006753), (152.143351, 0.124941), (153.959231, 1.142244), (154.298397, 0.015068), (154.94701, 0.089929), (154.957162, 0.004882), (155.022244, 0.004582), (155.954703, 0.450523), (156.347974, 0.01244), (156.946414, 0.026037), (157.027372, 0.006124), (157.67607, 0.00339), (163.976657, 0.004026), (166.982274, 0.010383), (167.060706, 0.003206), (168.065461, 0.007011), (168.076765, 0.116581), (168.10176, 0.011401), (168.138203, 0.189383), (168.145708, 0.002677), (169.076002, 0.099256), (169.133553, 0.002431), (169.141337, 0.007505), (170.07944, 0.00304), (170.096687, 0.002956), (170.117488, 0.159109), (170.128936, 0.006567), (170.153966, 7.20501), (170.907189, 0.002814), (171.055184, 0.045584), (171.091393, 0.008581), (171.149646, 0.0036), (171.157206, 0.187624), (171.238425, 0.007262), (171.904584, 0.005682), (172.596267, 0.008625), (172.958133, 0.005016), (177.369443, 0.008668), (178.794689, 0.010832), (183.778201, 0.004762), (184.825846, 0.003901), (185.009642, 0.012082), (185.949034, 0.058346), (186.248144, 0.010945), (186.313305, 0.00909), (186.755307, 0.008537), (186.946237, 0.016195), (187.244125, 0.011194), (187.485297, 0.003976), (187.944518, 0.021215), (189.545471, 0.003169), (189.639456, 0.003101)]"
5337,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.176278, 0.005863), (50.208747, 0.002833), (50.472587, 0.005899), (50.606663, 0.005167), (50.641322, 0.003102), (50.820757, 0.005755), (51.112779, 0.00563), (51.253871, 0.003716), (51.478116, 0.011989), (51.635823, 0.008298), (51.651872, 0.015042), (51.845546, 0.013707), (51.955791, 0.005923), (52.000271, 0.013111), (52.26335, 0.003573), (52.311484, 0.005904), (52.493069, 0.004577), (52.86417, 0.007845), (53.032398, 0.017584), (53.137145, 0.006399), (53.161915, 0.003074), (53.198348, 0.01459), (53.349075, 0.012219), (53.599336, 0.011595), (53.967217, 0.004826), (54.171504, 0.003192), (54.218827, 0.013568), (54.680381, 0.011837), (55.054568, 0.085167), (55.258291, 0.006988), (55.775913, 0.008394), (55.799915, 0.00537), (55.914675, 0.01495), (56.049811, 0.011543), (56.096183, 0.013387), (56.407369, 0.011846), (57.033535, 0.005079), (57.041818, 0.006641), (57.050878, 0.013256), (57.062018, 0.015141), (57.250789, 0.012619), (57.336506, 0.004375), (57.501717, 0.014945), (57.510812, 0.017008), (57.714728, 0.014603), (57.935047, 1.551178), (58.065424, 0.089444), (58.723912, 0.002968), (58.726835, 0.006255), (58.932916, 0.092487), (59.041214, 0.009258), (59.150461, 0.008304), (59.262839, 0.005213), (59.555282, 0.007467), (59.671038, 0.006501), (59.930495, 0.586325), (60.004654, 0.126584), (60.078983, 0.004492), (60.191595, 0.002917), (60.19756, 0.009724), (60.752661, 0.004434), (60.826127, 0.006958), (61.010856, 1.782874), (61.091183, 0.006193), (61.208743, 0.013241), (61.293916, 0.010392), (61.498028, 0.042429), (61.535032, 0.009981), (61.648974, 0.011177), (61.75713, 0.010377), (62.270584, 0.013182), (62.286443, 0.005466), (62.72363, 0.016882), (62.871757, 0.011727), (62.990103, 0.356308), (63.0327, 0.01523), (63.136268, 0.010947), (63.379608, 0.014942), (63.566915, 0.008469), (64.289654, 0.009556), (64.421733, 0.005264), (65.038742, 0.003764), (66.181285, 0.012568), (66.205984, 0.01658), (66.392376, 0.013224), (66.663, 0.007985), (66.666183, 0.053479), (66.696719, 0.006255), (66.982426, 0.00428), (67.054418, 0.035259), (67.337809, 0.015352), (67.359364, 0.013643), (68.049689, 0.007853), (68.241598, 0.002988), (68.251857, 0.014859), (68.26024, 0.01438), (68.401968, 0.003723), (68.630293, 0.009989), (68.718031, 0.0139), (69.007928, 0.013648), (69.009702, 0.941541), (69.070034, 0.02738), (69.339076, 0.003249), (69.510142, 0.014417), (70.065285, 0.021882), (70.355805, 0.015669), (70.608969, 0.012157), (70.679517, 0.006488), (70.681636, 0.038669), (70.958114, 0.002969), (71.465575, 0.017774), (71.579693, 0.005665), (71.847328, 0.003381), (72.044478, 0.110649), (72.40909, 0.005755), (72.487831, 0.011001), (72.842641, 0.007516), (72.916616, 0.005591), (72.958286, 0.014603), (73.121562, 0.006535), (73.172053, 0.016586), (73.956203, 0.012352), (74.227804, 0.012233), (74.506035, 0.016012), (74.800968, 0.004482), (74.953776, 0.008111), (75.38176, 0.003641), (75.935711, 0.006183), (75.945402, 0.0634), (75.9795, 0.005258), (76.104516, 0.005314), (76.705965, 0.017208), (77.044928, 0.005699), (77.60431, 0.015749), (78.015034, 0.033935), (78.189378, 0.006103), (78.480322, 0.003437), (79.021229, 1.529965), (79.054254, 0.039641), (79.444068, 0.015017), (79.929925, 0.00565), (80.049368, 0.008398), (80.227871, 0.009569), (80.702472, 0.01303), (80.728196, 0.017415), (80.978494, 0.013401), (81.069962, 0.068205), (81.189202, 0.016108), (81.952807, 0.005582), (81.990275, 0.174732), (82.065105, 0.023114), (82.339628, 0.003662), (82.494233, 0.799521), (83.060736, 0.004904), (83.085518, 0.016221), (83.11897, 0.011084), (83.492854, 0.035579), (83.88614, 0.004555), (83.987692, 0.079308), (84.080844, 0.01886), (84.867666, 0.010831), (84.95022, 0.017357), (85.189158, 0.015402), (85.774736, 0.013635), (86.003654, 0.023332), (86.060098, 0.003796), (86.218822, 0.013552), (86.831184, 0.00346), (89.549845, 0.006019), (89.906383, 0.023921), (90.005862, 1.209735), 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0.035444), (158.188732, 0.03369), (158.962747, 0.019562), (159.091817, 3.966896), (159.974502, 0.029277), (160.997347, 0.196935), (162.500142, 0.050345), (163.773926, 0.03312), (164.976835, 0.019759), (166.076472, 0.021974), (166.1228, 0.352918), (166.159107, 0.1704), (166.966979, 0.061141), (167.080873, 0.026017), (167.965127, 0.0152), (168.138543, 0.399048), (168.174813, 0.035759), (168.936559, 0.445295), (168.962223, 0.102869), (168.982864, 2.867068), (169.31557, 0.026462), (169.94538, 0.025595), (169.954293, 0.988549), (169.980685, 0.039794), (170.933335, 0.027728), (170.952806, 8.45742), (170.962252, 8.260404), (170.978341, 0.97981), (171.95991, 18.862169), (172.957996, 3.738746), (173.771402, 0.02006), (173.955994, 0.439906), (174.918015, 0.027044), (174.954249, 0.034877), (176.808056, 0.034625), (178.893328, 0.049295), (179.022355, 0.152911), (179.890845, 0.027399), (180.888077, 3.671026), (180.928586, 0.267067), (182.924915, 0.652066), (182.934546, 4.401125), (182.944371, 3.402018), (183.078333, 0.037221), (183.091833, 5.026858), (183.112945, 0.04286), (183.14929, 0.115406), (183.157535, 0.136293), (183.185648, 0.194727), (183.193832, 0.185396), (183.304237, 0.036295), (183.942413, 1.735855), (183.952255, 0.024262), (184.087289, 0.111211), (184.095942, 1.596332), (184.112278, 0.431309), (184.133431, 6.255852), (184.143476, 0.382042), (184.16978, 7.862194), (184.185573, 0.017667), (184.205976, 0.61609), (184.706201, 0.020457), (184.931102, 0.195277), (184.93995, 2.064624), (184.948509, 0.014216), (184.978939, 0.088348), (185.071066, 0.888031), (185.078789, 0.382027), (185.114973, 100.0), (185.164466, 0.354221), (185.173116, 0.811042), (185.939947, 0.026615), (185.949208, 4.365473), (185.994084, 0.033914), (186.053185, 0.037734), (186.074459, 0.039898), (186.102826, 21.535423), (186.118583, 8.153251), (186.12771, 1.22698), (186.148955, 1.776219), (186.185433, 4.125602), (186.22169, 8.030993), (186.947002, 2.59869), (187.057783, 15.388779), (187.086283, 2.021332), (187.0944, 6.826207), (187.106497, 0.772198), (187.123125, 10.642485), (187.143757, 0.032019), (187.944669, 2.193882), (187.954109, 0.02217), (188.943106, 0.063849), (188.953548, 0.032163), (188.964749, 1.962431), (189.970792, 0.107839), (190.953963, 0.073775), (190.962842, 0.083244), (191.870754, 0.022211), (193.630804, 0.033068), (195.000276, 0.022688), (197.921622, 0.578268), (198.89861, 0.165146), (198.939265, 3.378639), (200.934857, 1.627456), (200.944978, 1.598314), (201.017583, 0.051516), (201.952846, 0.520391), (201.96725, 0.09983), (202.989925, 0.233624)]"
5339,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.432997, 0.135087), (51.544031, 0.098518), (51.694442, 0.109253), (51.725702, 0.088241), (51.857767, 0.02939), (51.915015, 0.046618), (51.918568, 0.082355), (52.530186, 0.101258), (52.689372, 0.077437), (52.700252, 0.098679), (52.928363, 0.096476), (53.061561, 0.117617), (53.138861, 0.078311), (53.153421, 0.094192), (53.21501, 0.032702), (53.279062, 0.133369), (53.324426, 0.07287), (53.477372, 0.089615), (53.616678, 0.099964), (54.387475, 0.115413), (54.642759, 0.144859), (54.831156, 0.136145), (55.05457, 0.526653), (55.116468, 0.049895), (55.262301, 0.078019), (55.335246, 0.043464), (55.651926, 0.102197), (55.969782, 0.03205), (56.049752, 0.229337), (56.099521, 0.0455), (56.169312, 0.052814), (56.196669, 0.097086), (56.54201, 0.084807), (56.639354, 0.090857), (56.694668, 0.075175), (56.720678, 0.049699), (56.965066, 0.175854), (57.070177, 1.022426), (57.081833, 0.071963), (57.149837, 0.121645), (57.329469, 0.091809), (57.935074, 0.378232), (58.065438, 0.867986), (58.174733, 0.034104), (58.400007, 0.111576), (58.507228, 0.094892), (58.546007, 0.049321), (58.932942, 0.20065), (58.997658, 0.080007), (60.247846, 0.131578), (60.381619, 0.102833), (60.452477, 0.038118), (60.594347, 0.072252), (60.709248, 0.035824), (60.784644, 0.045653), (61.010905, 25.083641), (61.096227, 0.071181), (61.712474, 0.096557), (61.906498, 0.035395), (62.018708, 90.634192), (62.539043, 0.106887), (62.990144, 46.105567), (62.992028, 0.138716), (63.006592, 0.044779), (63.018138, 0.283664), (63.022046, 0.478251), (63.325958, 0.092792), (63.477847, 0.119449), (63.841822, 0.094251), (63.928543, 0.044726), (63.997909, 0.601977), (64.014465, 2.640362), (64.908575, 0.11716), (64.954949, 0.539367), (64.985947, 0.325483), (65.973618, 0.084004), (66.057179, 0.106936), (66.103482, 0.04013), (67.054421, 0.758819), (67.572837, 0.110479), (67.60138, 0.090531), (67.816547, 0.051572), (68.337577, 0.089852), (68.668165, 0.101763), (68.716695, 0.103502), (69.070168, 0.365518), (69.237184, 0.07513), (70.065287, 0.509333), (70.2034, 0.10567), (70.675911, 0.036624), (71.049243, 0.299996), (71.242061, 0.037819), (71.334203, 0.110752), (72.04456, 0.132773), (72.080889, 0.216081), (72.399159, 0.043853), (72.432942, 0.097232), (72.572631, 0.149458), (73.165622, 0.095298), (73.956145, 0.305963), (74.00335, 0.109107), (74.047813, 0.035893), (74.192859, 0.118821), (74.360533, 0.103236), (74.821208, 0.046404), (74.930989, 13.882982), (75.314363, 0.091285), (75.323144, 0.036345), (76.927967, 1.983635), (77.342688, 0.041247), (78.013482, 89.957233), (78.91105, 0.034379), (79.017136, 0.504855), (79.02129, 100.0), (79.023769, 0.558894), (79.143681, 0.046928), (79.799169, 0.120623), (79.868797, 0.045542), (79.924982, 0.110075), (80.009244, 1.529991), (80.020148, 0.054056), (80.024576, 0.982238), (80.436696, 0.129438), (80.493834, 0.104508), (80.567519, 0.09764), (80.604341, 0.093115), (81.017049, 1.954408), (81.069939, 1.543946), (82.065109, 0.087434), (82.399255, 0.084304), (82.526016, 0.101275), (83.04924, 0.157855), (83.085489, 0.312511), (83.377991, 0.084221), (83.749949, 0.101411), (83.779201, 0.133482), (84.080781, 0.637716), (84.133553, 0.044585), (84.420156, 0.038006), (84.692671, 0.108391), (85.039693, 0.143245), (86.060113, 0.465426), (88.021474, 0.051337), (88.968661, 0.107509), (89.060333, 0.123931), (89.430773, 0.040405), (89.529126, 0.11613), (89.772766, 0.094344), (89.801654, 0.078072), (90.101069, 0.100106), (91.966766, 0.139958), (92.261152, 0.108088), (92.724104, 0.049544), (93.946024, 0.122356), (93.955884, 0.045919), (94.244255, 0.103436), (94.879095, 0.052252), (95.085581, 0.783936), (95.197571, 0.040457), (95.529117, 0.031764), (97.971346, 0.101869), (98.096447, 0.030227), (98.975482, 0.45354), (101.857427, 0.044064), (102.091378, 25.275732), (102.968287, 0.546977), (103.072428, 0.109696), (103.094771, 0.612061), (103.351772, 0.098124), (103.900657, 0.083088), (104.909628, 0.117068), (104.992381, 5.45984), (105.482502, 0.124777), (105.942753, 2.947056), (106.260531, 0.053375), (106.965361, 14.555234), (106.975977, 1.100171), (107.085446, 0.234455), (107.479948, 0.78885), (107.958802, 0.106475), (107.966817, 1.107726), (108.11428, 0.098492), (108.428966, 0.046626), (109.101213, 0.046863), (109.174718, 0.04318), (109.806776, 0.169563), (109.997583, 0.092537), (111.456624, 0.127822), (111.56831, 0.124181), (111.956593, 0.076259), (112.18588, 0.039004), (113.153481, 0.032568), (114.487756, 10.116747), (115.48556, 0.240153), (115.508372, 0.10788), (115.96386, 0.058872), (115.981234, 8.69601), (115.986274, 6.721666), (116.464612, 0.044708), (116.48531, 21.548865), (116.645252, 0.101598), (116.964356, 2.986821), (116.984335, 1.712819), (117.483102, 1.030975), (117.554154, 0.16777), (117.773354, 0.126046), (118.076634, 0.138568), (118.457777, 0.089475), (119.90756, 0.808724), (120.421013, 0.150909), (120.777205, 0.039875), (120.978719, 0.217167), (121.584732, 0.13589), (121.922806, 0.037726), (122.397302, 0.099197), (122.930976, 3.331867), (122.940932, 1.393197), (123.116867, 0.43554), (123.493023, 26.165889), (123.553658, 0.153412), (123.824656, 0.105241), (123.938774, 1.745725), (123.953327, 0.84552), (123.994589, 0.121653), (124.469983, 0.158897), (124.490914, 1.193781), (124.501306, 0.109639), (124.543661, 0.778672), (124.93649, 4.561708), (124.970115, 0.182017), (124.975911, 9.368271), (124.991696, 35.048155), (125.116886, 0.046416), (125.469933, 0.75822), (125.490592, 73.474338), (125.969614, 11.679492), (125.989242, 16.632251), (126.09142, 0.263567), (126.488533, 5.580013), (126.532393, 0.363393), (126.96745, 0.270249), (126.987903, 0.169295), (127.993758, 0.058003), (128.107421, 0.096616), (128.986757, 0.100996), (129.66284, 0.100669), (129.672402, 0.066749), (129.960631, 0.039225), (130.064922, 0.129841), (130.15912, 0.128776), (130.500726, 0.099107), (130.981734, 0.03397), (131.000243, 0.038555), (131.99947, 0.405539), (132.133522, 0.047208), (132.498326, 2.223241), (133.612388, 0.072402), (133.763319, 0.123753), (133.975217, 0.066741), (133.996967, 3.881368), (134.222902, 0.121389), (134.365439, 0.077769), (134.475137, 0.22294), (134.495932, 0.817087), (134.974864, 4.947461), (134.994902, 0.919579), (135.832981, 0.0433), (135.948849, 0.29654), (136.920223, 4.340535), (136.998555, 0.125571), (137.918, 5.468916), (137.928054, 2.800251), (137.954517, 0.269933), (137.96463, 0.169112), (138.47439, 0.048736), (138.91581, 0.686862), (138.925889, 0.531068), (138.975247, 4.524272), (138.989741, 0.066202), (139.044837, 0.081292), (139.92356, 0.239028), (139.972935, 0.04145), (140.107081, 0.666093), (140.941436, 0.246054), (141.949007, 0.180634), (141.963939, 0.491201), (142.986478, 4.901502), (143.108266, 0.079469), (143.757099, 0.132733), (144.980032, 0.112974), (145.076095, 3.003477), (146.083991, 6.133295), (146.215976, 0.048217), (146.487022, 0.626423), (147.980506, 9.521184), (148.263192, 0.076495), (148.459733, 0.060683), (148.4804, 0.105138), (148.978554, 0.628367), (150.972621, 0.426699), (151.943769, 7.034343), (151.970098, 0.227735), (152.070418, 0.225188), (152.94143, 18.191741), (152.95153, 11.504916), (153.064217, 0.119661), (153.825278, 0.049381), (153.939165, 2.105333), (153.949453, 13.302707), (153.959398, 52.424555), (154.122781, 0.198293), (154.278017, 0.064978), (154.907467, 1.004152), (154.930861, 0.236879), (154.936716, 0.119386), (154.946981, 4.271774), (154.957362, 1.664296), (154.963565, 0.07034), (155.492319, 0.849096), (155.849582, 0.102391), (155.928578, 3.970138), (155.954792, 25.564992), (155.965255, 0.097502), (156.635119, 0.041296), (156.946213, 0.117105), (156.954553, 0.140047), (157.076676, 0.114342), (157.671818, 0.115828), (157.952021, 0.569596), (159.091809, 11.33222), (159.682832, 0.152145), (160.880404, 0.109834), (160.996839, 0.205172), (161.320488, 0.038517), (164.023092, 0.037819), (165.525864, 0.118162), (166.122807, 0.270597), (166.964732, 0.045593), (167.938552, 0.088797), (168.936728, 0.508426), (168.982773, 5.026539), (169.062463, 0.110843), (169.954221, 1.692062), (170.952129, 30.769638), (170.962004, 9.233583), (170.978337, 1.23096), (171.952221, 0.528393), (171.959965, 28.577906), (172.948505, 0.209251), (172.957642, 2.437351), (173.938904, 0.115502), (173.956251, 0.21023), (179.346424, 0.087294), (180.888141, 6.562231), (180.920065, 0.071894), (182.305894, 0.120827), (182.839861, 0.121396), (182.934529, 1.749858), (182.944006, 0.476568), (182.975618, 0.044927), (183.091836, 7.366984), (183.746002, 0.100439), (183.942199, 0.737931), (184.095736, 0.980573), (184.112892, 0.267589), (184.13336, 4.638505), (184.169864, 4.18959), (184.205791, 0.136594), (184.940845, 0.103359), (185.071199, 0.649967), (185.115043, 17.64548), (185.173396, 0.14649), (185.949127, 11.672546), (185.994649, 0.034987), (186.102797, 21.329741), (186.111726, 0.6064), (186.118737, 0.360983), (186.127611, 1.13876), (186.148592, 0.102012), (186.185449, 2.599466), (186.22177, 6.683477), (186.947008, 4.568244), (187.057819, 3.548297), (187.086386, 1.274977), (187.094804, 1.037175), (187.106649, 0.392918), (187.123137, 12.756194), (187.220942, 0.104034), (187.944643, 4.359089), (188.943913, 0.042062), (188.962605, 3.527901), (189.94158, 0.03533), (193.290881, 0.132295), (195.875315, 0.150201), (196.343358, 0.131233), (197.921805, 0.04929), (198.899005, 0.17515), (198.939205, 4.646634), (200.934859, 1.480097), (200.944943, 0.215065), (201.952951, 0.105602), (205.249375, 0.181322), (206.17745, 0.099842), (206.523051, 0.10673)]"
5340,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.351565, 0.075275), (51.121061, 0.05298), (51.21894, 0.054522), (51.446718, 0.057251), (51.514239, 0.072289), (51.710939, 0.051978), (51.915784, 0.031126), (52.034204, 0.067654), (52.765388, 0.035057), (53.006603, 0.027081), (53.238428, 0.096356), (53.40942, 0.066705), (53.434446, 0.078313), (53.439763, 0.051302), (54.74609, 0.106158), (54.848626, 0.036101), (54.850796, 0.068593), (55.054544, 2.406427), (55.429755, 0.075003), (55.63506, 0.03406), (55.815744, 0.028481), (55.880612, 0.029923), (55.971833, 0.073656), (56.049769, 0.468901), (56.056226, 0.072946), (56.885829, 0.076968), (56.924412, 0.099558), (56.965104, 1.692892), (57.070185, 1.57766), (57.186276, 0.035887), (57.702964, 0.072773), (57.754894, 0.085166), (57.935092, 13.48792), (58.06543, 2.346079), (58.144129, 0.066491), (58.498404, 0.057397), (58.505429, 0.033802), (58.554424, 0.06802), (58.932939, 3.814754), (59.165855, 0.080762), (59.627142, 0.08188), (59.873643, 0.082705), (59.930506, 7.318929), (59.940759, 0.212473), (59.966728, 0.074056), (60.054527, 0.068498), (60.12156, 0.104766), (60.173763, 0.071148), (60.18184, 0.076045), (60.325204, 0.069812), (60.357934, 0.068134), (60.732841, 0.075213), (60.957899, 0.419291), (61.010917, 36.497458), (61.14787, 0.022712), (61.287571, 0.07191), (61.928074, 0.138766), (62.018726, 100.0), (62.244569, 0.059825), (62.354111, 0.098997), (62.990153, 60.368175), (63.006662, 0.496178), (63.018136, 0.233792), (63.022068, 0.978706), (63.041784, 0.065317), (63.928739, 0.085618), (63.997964, 2.919847), (64.014483, 2.995954), (64.307746, 0.028373), (64.526501, 0.072752), (64.528571, 0.0833), (64.954916, 4.047117), (64.985878, 0.968504), (65.055538, 0.066421), (65.159295, 0.026923), (65.545413, 0.088712), (66.046197, 0.074454), (66.29971, 0.032052), (67.054374, 1.856509), (67.236864, 0.092863), (67.283112, 0.083777), (67.285341, 0.076183), (67.452685, 0.059229), (68.452599, 0.049107), (68.950329, 0.033982), (68.952233, 1.698925), (69.07002, 0.799438), (69.901466, 0.080404), (70.065237, 0.83583), (70.188557, 0.083984), (70.577171, 0.096422), (70.73822, 0.093203), (70.817834, 0.11418), (71.049286, 0.068484), (71.88785, 0.104574), (72.044521, 0.083618), (72.080967, 0.148056), (72.730117, 0.027714), (72.958292, 0.181549), (73.596321, 0.068542), (73.637325, 0.100484), (73.936337, 0.083774), (73.956186, 2.179265), (74.096435, 0.031595), (74.436313, 0.083012), (74.769784, 0.064881), (74.826486, 0.073394), (74.867411, 0.108132), (74.927646, 0.309011), (74.930987, 15.155743), (75.001988, 0.088514), (75.788568, 0.067724), (75.935477, 1.580781), (75.945418, 2.320995), (76.928007, 2.194342), (77.861774, 0.075387), (77.94078, 0.578229), (77.951113, 1.409057), (78.013481, 51.162721), (78.440486, 0.082133), (78.887818, 0.023959), (79.016804, 0.126025), (79.021291, 29.030981), (79.054211, 0.082062), (79.29778, 0.073493), (79.408224, 0.074229), (79.653801, 0.108573), (79.855829, 0.079463), (79.941812, 0.084511), (80.009214, 0.37469), (80.017261, 0.060781), (80.024632, 0.091168), (80.049558, 0.282323), (80.715339, 0.089976), (80.961146, 0.055481), (81.017074, 0.223292), (81.069906, 2.282426), (82.065074, 0.088478), (82.25159, 0.076843), (82.515139, 0.069516), (82.635262, 0.066363), (82.984927, 0.072071), (83.68083, 0.055545), (84.080844, 4.07491), (85.039877, 0.091125), (85.82266, 0.084129), (85.983678, 0.02813), (86.003621, 0.058446), (86.059968, 0.397065), (86.132424, 0.071318), (86.239714, 0.038062), (88.039684, 0.068216), (88.855194, 0.032303), (89.992401, 0.077515), (90.371758, 0.081623), (90.914714, 0.146925), (90.968712, 0.083334), (91.054193, 0.219337), (91.737191, 0.062769), (91.909223, 0.079437), (91.912612, 2.194781), (91.966732, 0.263025), (92.10382, 0.066432), (92.21503, 0.072587), (92.91036, 0.12637), (92.938269, 0.033422), (92.948234, 0.1327), (93.946026, 2.15357), (93.952716, 0.087251), (93.956006, 1.788442), (94.953764, 0.029411), (95.085425, 0.181398), (95.940209, 0.076813), (95.951479, 0.107191), (96.080817, 0.2038), (96.530732, 0.027137), (98.096513, 0.075704), (98.227466, 0.028642), (98.31014, 0.069044), (98.946982, 0.074482), (98.975454, 0.124377), (100.017266, 0.084855), (100.047848, 0.081139), (100.178512, 0.105573), (102.087632, 0.094561), (102.091417, 13.559653), (102.491874, 0.108062), (102.732083, 0.095545), (102.914736, 0.256906), (102.968164, 0.214373), (103.094746, 0.153651), (103.520785, 0.070954), (103.596077, 0.067408), (103.903134, 0.131639), (103.912718, 0.138554), (104.049538, 0.403658), (104.405838, 0.071015), (104.910161, 0.931908), (104.920472, 0.592049), (105.045028, 0.205296), (105.25481, 0.036969), (105.330262, 0.117941), (105.928452, 0.033922), (105.942831, 2.476791), (106.472148, 0.093341), (106.965336, 8.504438), (106.975982, 2.901522), (107.659218, 0.069907), (107.724862, 0.082095), (108.04438, 0.089339), (108.080503, 0.085169), (108.54898, 0.498772), (108.63356, 0.085571), 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6.693313), (122.940959, 1.745244), (122.989225, 0.046699), (123.493049, 4.304068), (123.938865, 2.581576), (123.953372, 0.299053), (124.034471, 0.029644), (124.112204, 0.093021), (124.469859, 0.081468), (124.92706, 0.060122), (124.936447, 2.634883), (124.971191, 0.058891), (124.975915, 6.256429), (124.986987, 0.111301), (124.9917, 2.047836), (125.470123, 0.265378), (125.490658, 7.185375), (125.96967, 5.40095), (125.98951, 0.501653), (126.963347, 0.030894), (127.463267, 1.028879), (127.933724, 0.285517), (127.941708, 0.032229), (130.065252, 1.028275), (130.932722, 0.036824), (130.981678, 0.041595), (131.060239, 0.219276), (133.684627, 0.074068), (133.922855, 0.085909), (133.995636, 0.074719), (134.475248, 0.029912), (134.859898, 0.031843), (134.974925, 1.911421), (134.993974, 0.110775), (135.001204, 0.064855), (135.939986, 0.062559), (135.948518, 0.066996), (136.920299, 8.965793), (137.918184, 15.916469), (137.927874, 8.858569), (137.944133, 0.09182), (137.954286, 0.073141), (137.964841, 0.082483), (138.915731, 2.527716), (138.925883, 0.363694), (138.935902, 1.04607), (138.989339, 0.030019), (139.68452, 0.035437), (139.914291, 0.165876), (139.923488, 4.128678), (140.107133, 0.510537), (140.931244, 0.461285), (140.941484, 1.008103), (140.951652, 0.054222), (141.890756, 0.071702), (141.949426, 0.344468), (141.964091, 0.262235), (142.92938, 0.089259), (142.986565, 3.042601), (143.211778, 0.045572), (144.05575, 0.278094), (144.068316, 0.222354), (145.076118, 6.266663), (145.552184, 0.124312), (145.964004, 0.066859), (146.083936, 0.86513), (148.943999, 0.026458), (150.405946, 0.042777), (151.943669, 1.992785), (152.941555, 13.750854), (152.951563, 3.087118), (153.174619, 0.039236), (153.500477, 0.078285), (153.939228, 0.079718), (153.949393, 2.1626), (153.959311, 47.468959), (154.90759, 0.224852), (154.930804, 1.694936), (154.946978, 0.595873), (154.957286, 0.540478), (155.928596, 12.682615), (155.954822, 21.442452), (155.96235, 0.042543), (155.964659, 0.040317), (156.926332, 0.234867), (156.946489, 3.350328), (156.954771, 0.094963), (157.075663, 0.105729), (157.92395, 0.027976), (157.95193, 0.364548), (158.096706, 0.453432), (158.941974, 0.82789), (159.091714, 10.859372), (159.618086, 0.036517), (160.997303, 0.076849), (162.671962, 0.062159), (166.942423, 0.183155), (167.975076, 0.043304), (168.786743, 0.061352), (168.936562, 0.147404), (168.982893, 0.95985), (169.076164, 0.09385), (169.917813, 0.034481), (169.945185, 0.038465), (169.954044, 0.383493), (170.952103, 25.275454), (170.960976, 0.364775), (171.09199, 0.387122), (171.104275, 0.07922), (171.949443, 0.026333), (171.96001, 3.565291), (172.948214, 0.184521), (172.957342, 0.031822), (172.986321, 0.105725), (173.939332, 0.953675), (174.645168, 0.082176), (175.473186, 0.064478), (177.464771, 0.099725), (177.864505, 0.090757), (178.235051, 0.023452), (178.833469, 0.088804), (178.892336, 0.101516), (179.25895, 0.079882), (180.888132, 2.654736), (181.575057, 0.090058), (183.09187, 4.562297), (184.095403, 0.373712), (184.133084, 0.310369), (184.169159, 0.087162), (185.107146, 0.189829), (185.949192, 13.20566), (186.102827, 2.793786), (186.12801, 0.061733), (186.222159, 0.111476), (186.947048, 1.546704), (187.086712, 0.117886), (187.096831, 0.075155), (187.106852, 0.074022), (187.123008, 3.194079), (187.944697, 4.942331), (187.95368, 0.096123), (188.962743, 3.236313), (189.834748, 0.066639), (192.02282, 0.105109), (195.875279, 0.864408), (198.358934, 0.084411), (198.759251, 0.066764), (198.898658, 0.129869), (198.939274, 0.225249), (199.34242, 0.075211), (200.02466, 0.026688), (204.023159, 0.077094), (204.361292, 0.045018), (206.008929, 0.109969), (208.456744, 0.09198)]"
5341,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(50.170474, 0.013674), (50.202917, 0.009537), (50.31297, 0.006118), (50.849713, 0.005225), (51.080272, 0.008372), (51.556549, 0.011709), (52.16122, 0.00651), (52.560172, 0.007835), (52.661949, 0.006143), (52.904229, 0.006834), (52.940404, 0.006193), (53.023189, 0.010508), (53.716861, 0.011928), (53.7861, 0.009866), (54.404187, 0.012963), (54.41575, 0.014453), (54.428174, 0.006165), (54.529962, 0.00951), (55.05455, 0.49307), (55.262498, 0.008535), (55.527307, 0.006574), (55.93472, 0.558939), (56.049767, 0.119065), (56.363072, 0.010967), (56.380066, 0.010828), (56.880014, 0.010571), (56.942509, 0.085703), (56.965087, 0.262874), (57.070183, 1.204799), (57.538177, 0.005734), (57.935082, 2.333511), (58.065411, 0.496415), (58.4158, 0.006768), (58.56905, 0.009421), (58.588379, 0.007501), (58.674812, 0.012366), (58.761394, 0.01034), (58.93297, 0.426336), (59.049424, 0.212615), (59.652216, 0.012546), (59.761924, 0.010749), (59.930491, 0.780631), (59.966712, 0.310376), (60.044656, 0.241353), (60.081023, 0.029841), (60.533975, 0.008211), (60.729514, 0.005434), (60.894491, 0.011838), (61.010879, 17.761014), (61.256073, 0.013612), (61.408509, 0.013051), (61.828101, 0.009106), (62.015782, 0.081979), (62.018697, 84.865391), (62.673277, 0.010051), (62.897739, 0.010332), (62.981947, 0.101763), (62.990111, 15.767704), (63.006645, 1.964239), (63.018089, 0.731614), (63.022028, 2.031212), (63.026501, 1.044156), (63.313566, 0.012495), (63.459019, 0.008641), (63.633674, 0.005794), (63.989518, 0.136097), (63.993476, 0.219427), (63.997915, 1.146679), (64.01447, 4.579871), (64.029672, 0.006994), (64.070855, 0.006718), (64.164809, 0.009764), (64.227531, 0.008013), (64.984158, 0.008256), (64.985884, 1.571727), (65.99374, 0.005392), (66.023338, 0.007197), (66.096294, 0.005964), (66.517228, 0.005526), (66.519873, 0.006048), (66.609962, 0.008856), (66.958103, 0.009627), (67.054398, 0.139156), 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(151.969883, 0.08551), (151.999019, 0.066202), (152.676877, 0.010969), (152.94148, 7.831302), (152.951624, 0.486975), (152.967109, 0.305327), (152.989502, 0.105443), (153.00707, 0.035499), (153.042958, 0.010026), (153.048666, 0.007944), (153.939212, 0.692399), (153.949388, 2.252885), (153.95926, 6.608464), (153.965726, 0.133087), (153.996137, 2.294097), (154.9216, 0.007528), (154.930739, 0.603675), (154.937397, 0.240581), (154.946973, 1.247494), (154.957091, 0.782491), (154.962997, 0.450895), (155.022262, 0.827424), (155.917951, 0.030237), (155.928544, 24.408613), (155.954688, 16.831913), (155.965725, 0.093877), (156.022921, 0.010371), (156.839606, 0.011594), (156.926292, 1.707947), (156.946519, 2.781004), (156.954571, 0.518794), (156.966349, 0.28927), (157.019632, 1.331627), (157.626103, 0.010137), (157.924438, 1.09494), (157.932158, 0.063647), (157.944643, 0.013252), (157.952118, 2.50803), (158.923772, 0.066306), (158.941686, 2.797072), (158.962774, 0.048578), (159.95195, 0.268243), (160.095093, 0.033532), (160.940323, 0.163845), (161.07093, 1.057123), (162.073927, 0.075567), (162.102786, 0.356235), (162.110688, 1.243133), (162.127678, 0.085498), (163.086593, 20.020783), (163.122811, 0.272272), (163.130486, 0.015694), (163.291245, 0.008396), (164.070641, 1.421547), (164.083244, 0.072606), (164.089947, 1.979312), (164.106897, 0.701809), (164.119362, 0.040227), (164.128196, 1.626107), (164.143466, 0.383685), (164.150375, 0.009642), (165.074282, 0.049541), (165.110341, 0.018882), (165.131384, 0.045158), (165.996142, 5.253466), (166.085861, 0.008659), (166.107149, 0.048941), (166.122697, 0.358096), (166.957188, 0.118161), (166.973457, 0.578692), (166.995487, 0.058872), (167.055583, 1.225034), (167.578472, 0.008628), (167.974582, 0.050654), (167.992351, 0.067309), (168.055495, 0.021301), (168.799868, 0.008276), (168.936646, 0.467609), (168.961449, 0.014302), (169.033826, 0.01089), (169.052445, 0.01003), (169.917697, 0.195127), (169.935953, 0.010008), (169.944345, 0.896401), (169.953103, 0.037461), (169.970434, 0.154557), (170.801159, 0.008018), (170.91578, 0.370305), (170.95201, 23.321669), (170.978217, 0.072852), (171.913363, 0.589466), (171.949986, 0.305617), (171.960153, 2.304915), (172.006718, 0.81383), (172.948104, 1.167024), (172.957351, 0.911467), (173.939174, 3.260852), (174.021457, 0.0098), (174.954872, 0.012532), (175.544462, 0.009084), (175.934945, 0.023913), (176.491434, 0.008721), (176.956036, 0.160346), (178.944432, 0.036384), (178.952785, 0.030919), (179.428734, 0.010349), (181.019381, 0.347076), (181.091299, 0.008758), (182.424197, 0.00884), (183.813898, 0.010098), (183.942516, 0.015631), (184.006507, 1.616381), (184.846577, 0.00922), (184.967997, 0.090628), (184.983935, 0.307587)]"
5344,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(104.9, 11.474312046524492), (118.92, 19.50075952411634)]"
5345,mona_278,1224,C1CC(=NC1)C2=CN=CC=C2,[M + H]+,Orbitrap (LCMS),P,,,147.0916748046875,"[(104.9, 11.474312046524492), (118.92, 19.50075952411634)]"
5446,mona_1777,1239,C1=C(C=C(C=C1O)O)NCC(=O)O,[M + H]+,Orbitrap (LCMS),P,40.0,,184.0605,"[(50.35983, 0.0007568879332245447), (52.22094, 0.0008105679284886968), (54.67465, 0.0008104178246404215), (56.9773, 0.0007560444925532837), (87.54908, 0.0008102677207921463), (91.33842, 0.0007489181336613583), (111.04439, 0.11262256711861411), (122.06003, 0.001483140385796339), (125.02355, 0.004966972078439811), (138.05501, 0.06555948543314345), (139.03903, 0.0595097642624781), (139.12325, 0.0011231913576322681), (140.07047, 0.013580595638087957), (149.02341, 0.005648114750703741), (167.03395, 0.7147802298821851), (184.06013, 0.01603283505955856)]"
5447,mona_1777,1239,C1=C(C=C(C=C1O)O)NCC(=O)O,[M + H]+,Orbitrap (LCMS),P,35.0,,184.0605,"[(42.03526, 0.007518796909944034), (65.03879, 0.04511278145966419), (83.048, 0.007518796909944034), (93.0319, 0.08872180683057267), (111.04506, 0.5488721799146362), (121.02623, 0.027067669973542877), (138.04372, 0.00902255848742156), (139.03978, 0.07067668985572954), (149.02081, 0.01804511148612132), (167.03471, 0.17744360817242352)]"
5587,mona_1146,1276,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C=CC6=CC=C(C=C6)O)OC7C(C(C(CO7)O)O)O)O)O)O)O,[M + H]+,Q-ToF (LCMS),P,,,889.247,"[(111.042839, 0.0009186223537184385), (115.035355, 0.0005856206559592905), (119.047226, 0.003318520609903342), (120.05159, 0.0007693446995668946), (127.036171, 0.004432348425154599), (129.049484, 0.002618070824928986), (147.042328, 0.21356804176365768), (148.046112, 0.016362946927166996), (149.050217, 0.001860209678967723), (165.052994, 0.019497743493462734), (166.055801, 0.0013205189660701248), (171.062759, 0.0007234147565052024), (175.036362, 0.0007234147565052024), (201.054108, 0.0018487261253620911), (225.073135, 0.004122313834606714), (226.086639, 0.0006889662313687244), (231.066223, 0.001538691534814207), (243.086136, 0.00343334760323799), (244.08905, 0.0009415873252492846), (245.07753, 0.0005282071592919664), (261.080811, 0.009232147073204824), (262.087891, 0.0006430341526266146), (263.082489, 0.0004937586341554884), (273.068542, 0.0007004497849743564), (275.091492, 0.0035252096250417923), (279.088654, 0.020094847703027656), (280.090546, 0.003617071646845594), (281.093475, 0.0005167236056863345), (287.053009, 0.003973038316135588), (288.05304, 0.0005741392380340763), (291.086884, 0.021530193662432428), (292.090851, 0.0028477269472786996), (293.100037, 0.010701941557746075), (294.100464, 0.0016764834996797011), (303.049927, 0.21204083378244912), (303.330994, 0.0007923118067781584), (304.052704, 0.032071376148101745), (305.055023, 0.004455315532365863), (308.919373, 0.0005396907128975982), (309.097931, 0.18236935589053227), (309.578583, 0.0005167236056863345), (310.100677, 0.028305028982785026), (310.310516, 0.0006315527347014004), (311.101013, 0.0036285552004512263), (389.116333, 0.0006315527347014004), (405.119171, 0.0009875172683109768), (406.116302, 0.0005167236056863345), (419.132507, 0.001550172952739421), (425.140106, 0.0031807265093574304), (433.114075, 0.001860209678967723), (434.114288, 0.0006200691810957684), (435.093811, 0.0015157265632833607), (441.136871, 0.04475983793175582), (442.138428, 0.012435840689773516), (443.145111, 0.001400897434268295), (444.152374, 0.0006545177062322465), (449.108002, 0.004053418920014176), (451.110046, 0.0005511721308228124), (455.153748, 0.018693950268759363), (456.155975, 0.003065899516022782), (457.162323, 0.0006774826777630925), (552.172485, 0.0004822772162302741), (587.197327, 0.03916772961260786), (588.198303, 0.012504737740046472), (589.197021, 0.0035252096250417923), (590.198364, 0.0004937586341554884), (611.136902, 0.007050421385764002), (612.14917, 0.00259510585339814), (613.138123, 0.001309035412464493), (743.186768, 0.006235144607454998), (744.179565, 0.0016420371102236408), (757.187988, 0.001986520225908003), (759.21582, 0.0005741392380340763)]"
5588,mona_1146,1276,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)OC(=O)C=CC6=CC=C(C=C6)O)OC7C(C(C(CO7)O)O)O)O)O)O)O,[M + H]+,Q-ToF (LCMS),P,,,889.247,"[(127.040344, 0.024013403870043432), (129.05159, 0.011727477040067085), (147.044952, 0.2859270244067222), (148.04921, 0.028667163556368218), (165.050552, 0.012099776900006591), (291.085754, 0.018801191534539144), (293.104645, 0.012844379479155845), (303.049225, 0.11559940387532162), (304.056976, 0.020662696552777155), (309.096771, 0.13644824749879828), (310.104156, 0.014333581778184109), (441.139801, 0.029784065995456976), (455.156219, 0.024199553800013183), (587.19574, 0.07483246341894682), (588.195007, 0.021779598991865913), (743.179382, 0.02513030630913219), (744.174377, 0.012844379479155845), (889.242798, 0.08488458537074565), (890.243347, 0.029784065995456976), (891.23999, 0.01563663414724262)]"
5685,mona_1701,1299,CC1=CC(=C(C=C1Br)C2(CCC3C2(C3)C)C)O,[M + H]+,Orbitrap (LCMS),P,,,295.069,"[(49.502205, 0.0), (49.502537, 0.0), (49.502865, 0.0), (49.503197, 0.0), (50.897987, 0.0), (50.898331, 0.0), (50.898674, 0.0), (50.899021, 0.0), (50.899364, 0.009667), (50.899708, 0.013898), (50.900051, 0.015272), (50.900398, 0.013043), (50.900742, 0.008019), (50.901085, 0.000207), (50.901432, 0.0), (50.901775, 0.0), (50.902119, 0.0), (50.902462, 0.0), (51.819683, 0.0), (51.820034, 0.0), (51.820389, 0.0), (51.820744, 0.0), (51.821095, 7.3e-05), (51.821449, 0.007608), (51.821804, 0.009777), (51.822159, 0.010915), (51.82251, 0.009564), (51.822865, 0.005563), (51.823219, 0.0), (51.823574, 0.0), (51.823925, 0.0), (51.82428, 0.0), (52.106674, 0.0), (52.107029, 0.0), (52.107388, 0.0), (52.107742, 0.0), (52.108101, 0.008329), (52.108456, 0.032875), (52.108814, 0.063204), (52.109169, 0.085691), (52.109528, 0.08243), (52.109882, 0.055972), (52.110241, 0.024224), (52.110596, 0.0), (52.110954, 0.0), (52.111309, 0.0), (52.111668, 0.0), (55.051365, 0.0), (55.05175, 0.0), (55.052139, 0.0), (55.052528, 0.0), (55.052914, 0.003041), (55.053303, 0.028737), (55.053688, 0.123548), (55.054077, 0.332517), (55.054462, 0.560588), (55.054852, 0.673372), (55.055237, 0.499027), (55.055626, 0.274055), (55.056011, 0.08114), (55.0564, 0.011095), (55.056786, 0.0), (55.057175, 0.0), (55.057564, 0.0), (55.057949, 0.0), (59.046356, 0.0), (59.046787, 0.0), (59.047218, 0.0), (59.047649, 0.0), (59.04808, 0.002183), (59.048508, 0.025143), (59.048939, 0.06144), (59.04937, 0.09548), (59.049801, 0.103488), (59.050232, 0.079315), (59.050659, 0.040639), (59.05109, 0.009182), (59.051521, 0.0), (59.051952, 0.0), (59.052383, 0.0), (59.052811, 0.0), (60.241322, 0.0), (60.241764, 0.0), (60.24221, 0.0), (60.242653, 0.0), (60.243095, 0.000692), (60.243538, 0.005775), (60.243984, 0.010453), (60.244427, 0.012553), (60.244869, 0.010113), (60.245312, 0.004567), (60.245758, 0.0), (60.246201, 0.0), (60.246643, 0.0), (60.247086, 0.0), (61.784435, 0.0), (61.784893, 0.0), (61.785355, 0.0), (61.785816, 0.0), (61.786278, 0.000779), (61.786736, 0.007373), (61.787197, 0.014017), (61.787659, 0.017406), (61.788116, 0.014984), (61.788578, 0.008214), (61.78904, 0.0), (61.789501, 0.0), (61.789959, 0.0), (61.790421, 0.0), (62.752129, 0.0), (62.752598, 0.0), (62.753071, 0.0), (62.753544, 0.0), (62.754013, 0.002907), (62.754486, 0.022927), (62.754955, 0.050456), (62.755428, 0.086638), (62.755898, 0.10551), (62.756371, 0.092109), (62.756844, 0.056519), (62.757313, 0.021667), (62.757786, 0.0), (62.758255, 0.0), (62.758728, 0.0), (62.759201, 0.0), (64.242706, 0.0), (64.243195, 0.0), (64.243683, 0.0), (64.244171, 0.0), (64.244659, 0.001546), (64.245148, 0.010467), (64.245636, 0.018723), (64.246124, 0.022688), (64.246613, 0.019727), (64.247101, 0.011414), (64.247589, 0.0), (64.248077, 0.0), (64.248566, 0.0), (64.249054, 0.0), (67.049622, 0.0), (67.05014, 0.0), (67.050667, 0.0), (67.051186, 0.0), (67.051704, 0.000637), (67.052223, 0.023616), (67.05275, 0.069993), (67.053268, 0.235313), (67.053787, 0.569449), (67.054306, 0.908008), (67.054832, 1.044077), (67.055351, 0.75171), (67.05587, 0.403242), (67.056389, 0.114164), (67.056915, 0.01668), (67.057434, 0.001866), (67.057953, 0.0), (67.058472, 0.0), (67.058998, 0.0), (67.059517, 0.0), (67.170044, 0.0), (67.17057, 0.0), (67.171089, 0.0), (67.171608, 0.0), (67.172134, 0.00163), (67.172653, 0.009591), (67.17318, 0.016967), (67.173698, 0.019009), (67.174225, 0.014925), (67.174744, 0.007484), (67.175262, 0.0), (67.175789, 0.0), (67.176308, 0.0), (67.176834, 0.0), (69.065521, 0.0), (69.066063, 0.0), (69.066605, 0.0), (69.067154, 0.0), (69.067696, 0.002373), (69.068237, 0.027139), (69.068787, 0.113639), (69.069328, 0.299759), (69.06987, 0.489624), (69.070419, 0.580462), (69.070961, 0.434895), (69.071503, 0.23575), (69.072052, 0.073701), (69.072594, 0.019253), (69.073135, 0.015946), (69.073685, 0.016877), (69.074226, 0.012352), (69.074776, 0.00536), (69.075317, 0.0), (69.075859, 0.0), (69.076408, 0.0), (69.07695, 0.0), (75.898705, 0.0), (75.89933, 0.0), (75.899963, 0.0), (75.900589, 0.0), (75.901215, 0.0028), (75.90184, 0.012108), (75.902466, 0.019883), (75.903099, 0.021981), (75.903725, 0.016943), (75.90435, 0.007465), (75.904976, 0.0), (75.905602, 0.0), (75.906235, 0.0), (75.90686, 0.0), (81.064621, 0.0), (81.065315, 0.0), (81.06601, 0.0), (81.066696, 0.0), (81.06739, 0.009588), (81.068085, 0.054304), (81.068779, 0.143116), (81.069466, 0.255679), (81.07016, 0.322489), (81.070854, 0.266627), (81.071541, 0.14921), (81.072235, 0.056531), (81.072929, 0.012362), (81.073624, 0.0), (81.07431, 0.0), (81.075005, 0.0), (81.075699, 0.0), (83.076553, 0.0), (83.077271, 0.0), (83.077988, 0.0), (83.078705, 0.0), (83.079422, 0.000933), (83.080139, 0.006381), (83.080856, 0.045192), (83.081573, 0.149717), (83.082291, 0.257182), (83.083015, 0.599977), (83.083733, 1.882529), (83.08445, 4.595568), (83.085167, 7.681185), (83.085884, 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(187.116165, 0.506082), (187.118591, 0.199616), (187.121017, 0.051721), (187.123444, 0.008439), (187.12587, 0.0), (187.128296, 0.0), (187.130722, 0.0), (187.133148, 0.0), (198.944611, 0.0), (198.947266, 0.0), (198.949936, 0.0), (198.952591, 0.0), (198.955261, 0.002397), (198.957916, 0.063419), (198.960571, 0.112785), (198.963242, 0.316233), (198.965897, 1.204915), (198.968567, 3.772228), (198.971222, 7.171695), (198.973877, 9.922418), (198.976547, 9.094022), (198.979202, 5.984158), (198.981873, 2.699001), (198.984528, 0.85847), (198.987198, 0.27645), (198.989853, 0.145482), (198.992523, 0.058026), (198.995178, 0.007692), (198.997833, 0.0), (199.000504, 0.0), (199.003159, 0.0), (199.005829, 0.0), (199.091034, 0.0), (199.093704, 0.0), (199.096359, 0.0), (199.09903, 0.0), (199.1017, 0.004507), (199.104355, 0.030074), (199.107025, 0.077138), (199.10968, 0.122099), (199.11235, 0.126866), (199.115021, 0.085419), (199.117676, 0.039823), (199.120346, 0.01006), (199.123001, 0.0), (199.125671, 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(201.160797, 0.0), (201.751877, 0.0), (201.754593, 0.0), (201.757309, 0.0), (201.760025, 0.0), (201.762741, 0.004382), (201.765457, 0.010781), (201.768188, 0.015094), (201.770905, 0.014588), (201.773621, 0.009502), (201.776337, 0.002619), (201.779053, 0.0), (201.781769, 0.0), (201.784485, 0.0), (201.787201, 0.0), (210.954483, 0.0), (210.957397, 0.0), (210.960297, 0.0), (210.963196, 0.0), (210.96611, 0.005174), (210.969009, 0.013054), (210.971924, 0.020212), (210.974823, 0.023865), (210.977737, 0.021091), (210.980637, 0.013172), (210.983536, 0.003298), (210.98645, 0.0), (210.989349, 0.0), (210.992264, 0.0), (210.995163, 0.0), (212.955887, 0.0), (212.958832, 0.0), (212.961777, 0.0), (212.964722, 0.0), (212.967682, 0.03246), (212.970627, 0.047126), (212.973572, 0.067148), (212.976517, 0.090456), (212.979462, 0.255615), (212.982407, 0.91813), (212.985352, 1.996645), (212.988312, 3.182767), (212.991257, 3.421317), (212.994202, 2.504696), (212.997147, 1.315766), (213.000092, 0.484436), (213.003036, 0.148872), (213.005997, 0.076979), (213.008942, 0.04458), (213.011887, 0.018638), (213.014832, 0.004294), (213.017776, 0.0), (213.020737, 0.0), (213.023682, 0.0), (213.026627, 0.0), (213.109207, 0.0), (213.112152, 0.0), (213.115097, 0.0), (213.118057, 0.0), (213.121002, 0.007659), (213.123962, 0.014719), (213.126907, 0.017183), (213.129852, 0.01587), (213.132812, 0.011106), (213.135757, 0.003658), (213.138702, 0.0), (213.141663, 0.0), (213.144608, 0.0), (213.147552, 0.0), (214.080109, 0.0), (214.083084, 0.0), (214.086044, 0.0), (214.08902, 0.0), (214.091995, 0.007722), (214.094955, 0.018422), (214.097931, 0.025586), (214.100906, 0.026031), (214.103867, 0.018989), (214.106842, 0.00926), (214.109818, 0.002139), (214.112778, 0.0), (214.115753, 0.0), (214.118729, 0.0), (214.121689, 0.015666), (214.124664, 0.09038), (214.12764, 0.289343), (214.130615, 0.555146), (214.133575, 0.780386), (214.136551, 0.738469), (214.139526, 0.498266), (214.142502, 0.232208), (214.145462, 0.067368), (214.148438, 0.010351), (214.151413, 0.0), (214.154388, 0.0), (214.157349, 0.0), (214.160324, 0.0), (214.967972, 0.0), (214.970963, 0.0), (214.973953, 0.0), (214.976944, 0.0), (214.979935, 0.004134), (214.98291, 0.011868), (214.985901, 0.018549), (214.988892, 0.019709), (214.991882, 0.014899), (214.994873, 0.004654), (214.997864, 0.0), (215.000854, 0.0), (215.003845, 0.0), (215.006836, 0.0), (216.111191, 0.0), (216.114212, 0.0), (216.117218, 0.0), (216.120239, 0.0), (216.123245, 0.105621), (216.126266, 0.39549), (216.129272, 1.020816), (216.132294, 1.806862), (216.1353, 2.255148), (216.138306, 5.755228), (216.141327, 20.804211), (216.144333, 49.597349), (216.147354, 84.424001), (216.15036, 100.0), (216.153381, 79.054912), (216.156387, 45.683299), (216.159409, 18.374127), (216.162415, 5.768997), (216.165436, 2.805432), (216.168442, 1.930508), (216.171463, 1.022073), (216.174469, 0.454198), (216.17749, 0.105348), (216.180496, 0.0), (216.183517, 0.0), (216.186523, 0.0), (216.189545, 0.0), (224.950134, 0.0), (224.953323, 0.0), (224.956528, 0.0), (224.959732, 0.0), (224.962921, 0.021543), (224.966125, 0.09587), (224.96933, 0.174737), (224.972534, 0.192212), (224.975723, 0.156025), (224.978928, 0.187906), (224.982132, 0.486352), (224.985321, 1.016382), (224.988525, 1.570448), (224.99173, 1.637474), (224.994919, 1.170511), (224.998123, 0.57734), (225.001328, 0.186815), (225.004532, 0.049449), (225.007721, 0.017666), (225.010925, 0.003641), (225.01413, 0.0), (225.017334, 0.0), (225.020523, 0.0), (225.023727, 0.0), (230.901077, 0.0), (230.904404, 0.0), (230.90773, 0.0), (230.911057, 0.0), (230.914383, 0.003865), (230.917709, 0.010414), (230.921036, 0.015834), (230.924362, 0.016518), (230.927704, 0.011952), (230.93103, 0.003318), (230.934357, 0.0), (230.937683, 0.0), (230.94101, 0.0), (230.944336, 0.0), (232.90358, 0.0), (232.906952, 0.0), (232.910309, 0.0), (232.913681, 0.0), (232.917053, 0.017221), (232.920425, 0.039528), (232.923798, 0.052889), (232.92717, 0.052018), (232.930542, 0.037811), (232.933914, 0.010732), (232.937286, 0.0), (232.940659, 0.0), (232.944031, 0.0), (232.947403, 0.0), (237.969574, 0.0), (237.973068, 0.0), (237.976547, 0.0), (237.980026, 0.0), (237.983505, 0.005054), (237.986984, 0.014617), (237.990463, 0.023614), (237.993942, 0.026318), (237.997437, 0.021329), (238.000916, 0.012465), (238.004395, 0.00303), (238.007874, 0.0), (238.011353, 0.0), (238.014832, 0.0), (238.018326, 0.0), (238.961258, 0.0), (238.964767, 0.0), (238.968277, 0.0), (238.971771, 0.0), (238.975281, 0.110427), (238.978775, 0.311906), (238.982285, 0.526872), (238.985779, 0.532759), (238.989288, 0.386361), (238.992798, 0.299231), (238.996292, 0.347225), (238.999802, 0.448666), (239.003296, 0.612183), (239.006805, 0.903809), (239.010315, 0.907634), (239.013809, 0.549334), (239.017319, 0.216043), (239.020828, 0.01122), (239.024323, 0.0), (239.027832, 0.0), (239.031342, 0.0), (239.034836, 0.0), (252.975021, 0.0), (252.978836, 0.0), (252.982651, 0.0), (252.986465, 0.0), (252.990295, 0.010258), (252.99411, 0.03215), (252.997925, 0.069299), (253.00174, 0.099329), (253.005554, 0.103458), (253.009369, 0.079383), (253.013184, 0.042459), (253.016998, 0.009357), (253.020813, 0.0), (253.024628, 0.0), (253.028442, 0.0), (253.032272, 0.0), (254.088959, 0.0), (254.092804, 0.0), (254.096634, 0.0), (254.100479, 0.0), (254.104324, 0.005221), (254.10817, 0.01239), (254.112, 0.016863), (254.115845, 0.016181), (254.11969, 0.011719), (254.12352, 0.003266), (254.127365, 0.0), (254.13121, 0.0), (254.135056, 0.0), (254.138885, 0.0), (277.187256, 0.0), (277.19162, 0.0), (277.195984, 0.0), (277.200378, 0.0), (277.204742, 0.005455), (277.209137, 0.012882), (277.213501, 0.018124), (277.217865, 0.018626), (277.22226, 0.014803), (277.226624, 0.009275), (277.231018, 0.002255), (277.235382, 0.0), (277.239777, 0.0), (277.244141, 0.0), (277.248505, 0.0), (280.000366, 0.0), (280.004822, 0.0), (280.009247, 0.0), (280.013702, 0.0), (280.018127, 0.003407), (280.022583, 0.040438), (280.027039, 0.185457), (280.031464, 0.473676), (280.035919, 0.820941), (280.040344, 0.988115), (280.0448, 0.784649), (280.049255, 0.457062), (280.05368, 0.175102), (280.058136, 0.044832), (280.062592, 0.015464), (280.067017, 0.00348), (280.071472, 0.0), (280.075897, 0.0), (280.080353, 0.0), (280.084808, 0.0), (295.017731, 0.0), (295.022522, 0.0), (295.027344, 0.0), (295.032135, 0.0), (295.036957, 0.10957), (295.041748, 0.535197), (295.04657, 1.369617), (295.051361, 4.049403), (295.056183, 12.400431), (295.060974, 24.893318), (295.065765, 37.275345), (295.070587, 37.826332), (295.075378, 26.739634), (295.0802, 13.355778), (295.084991, 4.557493), (295.089813, 1.248082), (295.094604, 0.660724), (295.099426, 0.420587), (295.104218, 0.186616), (295.109039, 0.038371), (295.113861, 0.0), (295.118652, 0.0), (295.123474, 0.0), (295.128265, 0.0), (295.147491, 0.0), (295.152313, 0.0), (295.157104, 0.0), (295.161926, 0.0), (295.166748, 0.024589), (295.171539, 0.076), (295.176361, 0.136537), (295.181152, 0.173621), (295.185974, 0.155256), (295.190765, 0.102704), (295.195587, 0.046819), (295.200409, 0.014479), (295.2052, 0.0028), (295.210022, 0.0), (295.214813, 0.0), (295.219635, 0.0), (295.224457, 0.0), (323.222595, 0.0), (323.228119, 0.0), (323.233612, 0.0), (323.239136, 0.0)]"
5706,mona_368,1304,COC1=C(C=CC(=C1)C=CC(=O)NCCCCN)O,[M + H]+,Q-ToF (LCMS),P,120.0,,265.1546689520905,"[(117.0337, 0.009540450184621423), (145.0283, 0.17420762933851344), (146.0327, 0.012031361337699676), (177.0548, 0.7201225648605393), (178.0586, 0.08409799427862621)]"
5707,mona_368,1304,COC1=C(C=CC(=C1)C=CC(=O)NCCCCN)O,[M + H]+,Q-ToF (LCMS),P,120.0,,265.1546689520905,"[(114.0914, 0.05989828680815211), (115.0891, 0.015557530391668626), (145.0276, 0.05187400513835059), (152.0697, 0.04751110163985137), (177.0546, 0.4764534717003767), (178.0574, 0.0355592329505044), (206.1163, 0.07463019956591946), (207.1179, 0.007551249134027949), (248.126, 0.20397892678693508), (249.1297, 0.026985995884213864)]"
5810,mona_1301,1328,CC(CC1=CC=CC=C1)N(CC#C)C(=O)C,[M + H]+,Orbitrap (LCMS),P,,,216.1383,"[(57.0699, 0.10200735310436695), (72.0809, 0.03408012281626452), (77.0383, 0.13247630163370447), (91.0541, 0.10753417824424594), (95.0493, 0.14752661915731227), (98.0602, 0.09046190366118759), (105.0447, 0.13438550999919788), (119.0855, 0.13430390122401245), (142.0041, 0.11722411015970802)]"
5811,mona_1301,1328,CC(CC1=CC=CC=C1)N(CC#C)C(=O)C,[M + H]+,Orbitrap (LCMS),P,,,216.1383,"[(51.0232, 0.007844184184362194), (53.0387, 0.0448846794097946), (56.0496, 0.008575670262619697), (57.0699, 0.06926244036965501), (72.0809, 0.012461257210231894), (77.0385, 0.13640061864144037), (91.0542, 0.11606639549291878), (95.0492, 0.23889237987632325), (98.0598, 0.038996978427067314), (105.0447, 0.1760469495576399), (119.0856, 0.06495705500965754), (142.0042, 0.08561139155828962)]"
5812,mona_1301,1328,CC(CC1=CC=CC=C1)N(CC#C)C(=O)C,[M + H]+,Orbitrap (LCMS),P,,,216.1383,"[(51.023, 0.006912486308117819), (53.0388, 0.05498481077783397), (56.0496, 0.004268182696022603), (57.0699, 0.01067534507314375), (72.0808, 0.010244087616306222), (77.0386, 0.1243833856643749), (91.0542, 0.10938834551232322), (95.0491, 0.38719469997982486), (105.0448, 0.2585085435168782), (119.0857, 0.0071967298093200075), (142.0036, 0.026243383045854565)]"
5813,mona_1301,1328,CC(CC1=CC=CC=C1)N(CC#C)C(=O)C,[M + H]+,Orbitrap (LCMS),P,,,216.1383,"[(50.0151, 0.004166675948208777), (51.0232, 0.006021829483599644), (53.0387, 0.06264596218817389), (57.07, 0.016422778802017566), (72.0807, 0.006092440626029025), (77.0386, 0.09572169125579967), (81.0336, 0.014979066763667979), (91.0542, 0.09229902776590942), (95.0492, 0.40427769626349047), (105.0448, 0.29737283090310357)]"
5814,mona_1301,1328,CC(CC1=CC=CC=C1)N(CC#C)C(=O)C,[M + H]+,Orbitrap (LCMS),P,,,216.1383,"[(50.0152, 0.007447739804814476), (51.0231, 0.008473693634514548), (53.0388, 0.0722264880934221), (55.0178, 0.0038893523672499197), (57.0698, 0.0045571483547593595), (77.0386, 0.1273615868339509), (81.0335, 0.005845150628830842), (91.0542, 0.09621679762005206), (95.0491, 0.4208126354885182), (105.0447, 0.2531694071738876)]"
5815,mona_1301,1328,CC(CC1=CC=CC=C1)N(CC#C)C(=O)C,[M + H]+,Orbitrap (LCMS),P,,,216.1383,"[(50.0153, 0.01865831426605506), (51.0232, 0.021924041910499285), (53.0387, 0.060847859451489926), (55.0181, 0.0038786969679640436), (77.0386, 0.14443781889666904), (81.0338, 0.00832487066813101), (91.0543, 0.08700486449314229), (95.0492, 0.4022689125200599), (105.0447, 0.2526546208259894)]"
6154,mona_2758,1386,C1=CC2=NN=C(N2C=C1)C3=NC(=NC=C3)NC4=CC=C(C=C4)CCO,[M + H]+,Orbitrap (LCMS),P,40.0,,333.145662699819,"[(88.2669, 0.11), (89.0884, 0.11), (120.0557, 0.41), (172.0743, 0.43), (184.2753, 0.1), (196.0869, 0.2), (201.1429, 0.12), (209.0842, 0.11), (216.1703, 0.23), (216.1906, 0.15), (302.1279, 0.84), (315.1351, 26.1), (333.1457, 100.0)]"
6376,mona_1374,1430,CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC(=O)N2)O,[M + H]+,Orbitrap (LCMS),P,,,324.1473,"[(57.0337, 0.114498), (57.0701, 0.843696), (59.0493, 4.192151), (67.0543, 0.240243), (69.0699, 0.776918), (70.04, 3.133488), (71.0492, 0.118917), (71.0854, 0.23258), (79.0543, 0.245852), (81.0699, 0.799511), (83.0855, 1.177934), (85.0648, 0.706755), (86.0349, 100.0), (87.0444, 0.207487), (91.0542, 0.116531), (93.0697, 1.014491), (94.0652, 0.492971), (95.0855, 1.431704), (97.0647, 0.556485), (97.1011, 0.464742), (101.0597, 0.625685), (101.0963, 0.164208), (105.0699, 0.299549), (106.0652, 0.134576), (107.0854, 1.456244), (109.1009, 0.656499), (111.0805, 0.133188), (115.0749, 0.273458), (115.1119, 0.199385), (117.091, 0.601102), (119.0488, 0.184909), (119.0851, 0.178118), (121.1012, 0.536562), (125.0152, 2.581366), (133.1012, 0.238288), (135.1168, 0.47846), (139.0309, 0.963258), (145.1011, 0.166474), (147.1165, 0.623404), (149.1326, 0.731281), (151.0309, 2.722528), (156.0323, 0.787315), (159.1167, 0.232799), (161.1323, 0.191836), (163.1126, 0.165065), (165.0464, 0.720792), (167.1431, 0.177091), (173.1317, 0.145235), (173.1543, 0.274811), (174.1275, 0.230066), (176.1058, 0.184633), (179.0616, 0.269443), (181.0774, 0.245271), (188.1056, 0.176489), (204.1014, 0.148776), (324.1474, 44.737873)]"
6476,mona_975,1445,CCCC[N+]12C3CC(C(C1O)CC)C4C2CC5(C3N(C6=CC=CC=C65)C)C4O,[M + H]+,Q-ToF (LCMS),P,,,384.272186,"[(94.95369, 0.086087), (95.008781, 0.072695), (95.079376, 0.065043), (95.158218, 0.093739), (95.177635, 0.084173), (95.212585, 0.089913), (95.235893, 0.10713), (95.253372, 0.044), (95.272797, 0.076521), (95.286575, 0.10713), (95.311661, 0.076521), (95.424393, 0.066956), (95.480782, 0.076521), (95.574936, 0.089913), (95.589722, 0.074608), (95.648758, 0.074608), (95.725983, 0.051652), (95.743507, 0.061217), (95.776619, 0.049739), (95.89547, 0.044), (95.9403, 0.028696), (95.985146, 0.08226), (96.031509, 0.084173), (96.039696, 0.065043), (96.042114, 0.08226), (96.083611, 0.239129), (96.193901, 0.099478), (96.352081, 0.074608), (96.379433, 0.065043), (96.398979, 0.044), (96.486931, 0.044), (96.645355, 0.070782), (96.756912, 0.074608), (96.814926, 0.103304), (96.854828, 0.078434), (96.93515, 0.026782), (96.991982, 0.032522), (97.023346, 0.080347), (97.048836, 0.076521), (97.064941, 0.086087), (97.094131, 0.097565), (97.12532, 0.032522), (97.193985, 0.084173), (97.224976, 0.084173), (97.311752, 0.068869), (97.385452, 0.078434), (97.402084, 0.055478), (97.531769, 0.017217), (97.70285, 0.038261), (97.740234, 0.024869), (97.818001, 0.055478), (97.854385, 0.093739), (97.917404, 0.116695), (97.981575, 0.103304), (98.058945, 0.183651), (98.093803, 0.097565), (98.118385, 0.078434), (98.282089, 0.022956), (98.303795, 0.066956), (98.34919, 0.042087), (98.388664, 0.061217), (98.471603, 0.091826), (98.576302, 0.116695), (98.639549, 0.101391), (98.67131, 0.084173), (98.696884, 0.068869), (98.72654, 0.032522), (98.754234, 0.110956), (98.793793, 0.070782), (98.829407, 0.055478), (98.844833, 0.086087), (98.902626, 0.086087), (99.063019, 0.122434), (99.084808, 0.086087), (99.106606, 0.095652), (99.124435, 0.072695), (99.269142, 0.038261), (99.394798, 0.093739), (99.542984, 0.070782), (99.598595, 0.068869), (99.668129, 0.091826), (99.719795, 0.042087), (99.80925, 0.049739), (99.884827, 0.08226), (99.914665, 0.061217), (100.012169, 0.093739), (100.067909, 0.074608), (100.108139, 0.086087), (100.197365, 0.057391), (100.247177, 0.053565), (100.320923, 0.036348), (100.382729, 0.109043), (100.462509, 0.103304), (100.550301, 0.030609), (100.572258, 0.074608), (100.680069, 0.089913), (100.745979, 0.070782), (100.807922, 0.074608), (100.979019, 0.078434), (101.023674, 0.042087), (101.06987, 0.110956), (101.087875, 0.103304), (101.105888, 0.06313), (101.149925, 0.099478), (101.272064, 0.042087), (101.288086, 0.089913), (101.388268, 0.051652), (101.488495, 0.022956), (101.526588, 0.101391), (101.598801, 0.066956), (101.677444, 0.095652), (101.743294, 0.084173), (101.77742, 0.078434), (101.799515, 0.070782), (101.815575, 0.030609), (101.84771, 0.068869), (101.903961, 0.076521), (101.940132, 0.042087), (101.976303, 0.103304), (102.040627, 0.093739), (102.071182, 0.088), (102.263916, 0.084173), (102.310417, 0.070782), (102.344017, 0.072695), (102.42701, 0.065043), (102.49752, 0.053565), (102.57209, 0.078434), (102.725342, 0.084173), (102.760956, 0.105217), (102.908989, 0.040174), (102.995827, 0.089913), (103.053246, 0.162608), (103.090782, 0.10713), (103.136353, 0.055478), (103.284874, 0.034435), (103.362747, 0.074608), (103.387321, 0.084173), (103.578377, 0.061217), (103.62294, 0.08226), (103.768867, 0.021043), (103.801308, 0.053565), (103.937218, 0.068869), (103.957504, 0.084173), (104.069145, 0.032522), (104.172722, 0.093739), (104.186943, 0.026782), (104.215385, 0.072695), (104.286514, 0.093739), (104.384094, 0.068869), (104.41053, 0.070782), (104.559044, 0.103304), (104.634361, 0.032522), (104.701553, 0.074608), (104.915497, 0.072695), (104.972588, 0.044), (105.033775, 0.066956), (105.0709, 0.223825), (105.158234, 0.059304), (105.18885, 0.078434), (105.213348, 0.149217), (105.241928, 0.093739), (105.313408, 0.015304), (105.388992, 0.068869), (105.421684, 0.06313), (105.60601, 0.084173), (105.650688, 0.042087), (105.669098, 0.089913), (105.761185, 0.045913), (105.798027, 0.08226), (105.847168, 0.024869), (105.900414, 0.051652), (105.941383, 0.034435), (105.972115, 0.089913), (105.98645, 0.042087), (106.039879, 0.080347), (106.063782, 0.160695), (106.168892, 0.074608), (106.28582, 0.06313), (106.336441, 0.051652), (106.390488, 0.099478), (106.511642, 0.118608), (106.530136, 0.097565), (106.636978, 0.057391), (106.667809, 0.072695), (106.741829, 0.051652), (106.842606, 0.093739), (106.861122, 0.049739), (106.887871, 0.065043), (106.910507, 0.091826), (106.96402, 0.055478), (107.047478, 0.078434), (107.083389, 0.18939), (107.227661, 0.088), (107.277275, 0.055478), (107.334854, 0.078434), (107.376099, 0.070782), (107.446236, 0.051652), (107.51226, 0.08226), (107.631989, 0.110956), (107.819969, 0.030609), (107.834442, 0.057391), (107.873711, 0.101391), (107.912994, 0.08226), (107.975029, 0.084173), (108.012253, 0.093739), (108.046158, 0.141564), (108.081375, 0.439998), (108.130188, 0.028696), (108.186081, 0.022956), (108.254402, 0.086087), (108.438118, 0.101391), (108.455368, 0.053565), (108.494751, 0.08226), (108.523773, 0.051652), (108.540367, 0.017217), (108.629547, 0.068869), (108.706306, 0.068869), (108.797638, 0.068869), (108.853691, 0.078434), (108.891075, 0.089913), (108.930542, 0.026782), (109.020096, 0.074608), (109.037773, 0.103304), (109.06488, 0.290781), (109.083855, 0.101391), (109.109253, 0.080347), (109.12381, 0.047826), (109.194511, 0.103304), (109.227791, 0.065043), (109.2798, 0.072695), (109.340141, 0.089913), (109.358871, 0.026782), (109.580238, 0.08226), (109.604614, 0.021043), (109.62545, 0.08226), (109.657753, 0.068869), (109.696312, 0.065043), (109.710907, 0.095652), (109.739174, 0.065043), (109.769279, 0.078434), (110.01757, 0.044), (110.060204, 0.66191), (110.09771, 0.738431), (110.13868, 0.078434), (110.176285, 0.028696), (110.192993, 0.061217), (110.399216, 0.091826), (110.496147, 0.059304), (110.565704, 0.070782), (110.623802, 0.026782), (110.644737, 0.088), (110.713837, 0.099478), (110.896103, 0.030609), (111.017654, 0.084173), (111.062286, 0.109043), (111.082481, 0.187477), (111.130974, 0.065043), (111.382889, 0.040174), (111.433311, 0.086087), (111.479538, 0.099478), (111.502655, 0.091826), (111.627434, 0.10713), (111.684967, 0.10713), (111.765511, 0.072695), (111.831779, 0.078434), (111.868637, 0.097565), (111.957069, 0.089913), (112.04554, 0.101391), (112.072601, 0.091826), (112.075592, 0.093739), (112.083778, 0.122434), (112.112228, 0.286955), (112.180412, 0.049739), (112.197273, 0.074608), (112.239441, 0.068869), (112.25631, 0.088), (112.316719, 0.053565), (112.330467, 0.084173), (112.425072, 0.051652), (112.566505, 0.078434), (112.678452, 0.070782), (112.746071, 0.072695), (112.786224, 0.068869), (112.872902, 0.01913), (112.961731, 0.078434), (113.055054, 0.088), (113.081436, 0.101391), (113.122559, 0.047826), (113.150078, 0.051652), (113.179718, 0.049739), (113.264427, 0.047826), (113.298325, 0.059304), (113.321625, 0.070782), (113.340698, 0.059304), (113.357651, 0.030609), (113.461288, 0.093739), (113.469353, 0.070782), (113.493309, 0.08226), (113.508148, 0.065043), (113.630188, 0.074608), (113.662994, 0.044), (113.737274, 0.044), (113.822197, 0.066956), (113.845551, 0.074608), (113.95388, 0.047826), (113.983627, 0.030609), (114.002754, 0.109043), (114.058014, 0.084173), (114.085648, 0.066956), (114.123917, 0.091826), (114.255775, 0.070782), (114.426041, 0.149217), (114.478775, 0.074608), (114.528252, 0.099478), (114.664612, 0.057391), (114.69445, 0.026782), (114.826645, 0.088), (114.958908, 0.072695), (114.982994, 0.026782), (115.02507, 0.065043), (115.049828, 0.128173), (115.227943, 0.021043), (115.304871, 0.088), (115.439552, 0.074608), (115.504898, 0.089913), (115.52243, 0.197042), (115.593575, 0.068869), (115.704872, 0.06313), (115.848351, 0.053565), (115.908768, 0.057391), (115.95443, 0.086087), (116.004784, 0.034435), (116.024078, 0.06313), (116.180634, 0.061217), (116.262367, 0.061217), (116.494057, 0.051652), (116.530579, 0.097565), (116.627281, 0.116695), (116.741226, 0.045913), (116.782089, 0.133912), (116.846619, 0.066956), (116.868134, 0.08226), (116.926239, 0.078434), (116.99942, 0.066956), (117.014488, 0.072695), (117.058319, 0.250607), (117.12001, 0.091826), (117.277298, 0.074608), (117.31179, 0.061217), (117.395874, 0.061217), (117.45195, 0.078434), (117.626732, 0.105217), (117.70266, 0.068869), (117.77356, 0.080347), (117.803802, 0.057391), (117.84053, 0.084173), (118.024246, 0.114782), (118.041542, 0.049739), (118.064423, 0.285042), (118.1194, 0.036348), (118.15834, 0.072695), (118.253555, 0.070782), (118.35746, 0.099478), (118.381279, 0.08226), (118.437592, 0.068869), (118.487419, 0.049739), (118.543747, 0.095652), (118.587097, 0.015304), (118.628281, 0.06313), (118.651726, 0.072695), (118.738861, 0.093739), (118.890724, 0.105217), (118.973198, 0.10713), (119.082008, 0.25826), (119.113968, 0.076521), (119.192566, 0.065043), (119.28167, 0.057391), (119.403427, 0.065043), (119.507843, 0.065043), (119.62101, 0.105217), (119.718987, 0.038261), (119.85186, 0.072695), (119.895447, 0.06313), (119.930313, 0.084173), (119.945572, 0.076521), (120.010979, 0.021043), (120.041504, 0.076521), (120.079262, 0.242955), (120.113472, 0.084173), (120.136719, 0.066956), (120.271225, 0.122434), (120.379738, 0.068869), (120.443077, 0.055478), (120.497688, 0.053565), (120.530464, 0.01913), (120.547943, 0.103304), (120.703522, 0.076521), (120.835556, 0.074608), (120.860634, 0.01913), (120.932846, 0.06313), (121.062904, 0.084173), (121.093361, 0.061217), (121.109566, 0.124347), (121.208786, 0.036348), (121.31398, 0.053565), (121.338097, 0.066956), (121.38195, 0.068869), (121.441162, 0.034435), (121.485031, 0.076521), (121.55085, 0.084173), (121.625473, 0.061217), (121.646294, 0.074608), (121.69133, 0.093739), (121.783562, 0.089913), (121.860443, 0.116695), (122.012093, 0.093739), (122.065041, 0.070782), (122.098297, 0.177912), (122.146233, 0.078434), (122.174828, 0.076521), (122.414742, 0.093739), (122.496231, 0.06313), (122.707794, 0.021043), (122.769127, 0.093739), (122.778297, 0.076521), (122.78302, 0.08226), (122.831284, 0.076521), (122.84893, 0.072695), (123.016052, 0.078434), (123.043137, 0.124347), (123.082878, 0.066956), (123.09951, 0.078434), (123.162384, 0.032522), (123.445274, 0.072695), (123.52536, 0.116695), (123.54892, 0.068869), (123.608963, 0.017217), (123.693062, 0.065043), (123.788261, 0.040174), (124.073868, 0.076521), (124.111511, 0.506954), (124.151695, 0.021043), (124.227104, 0.091826), (124.255943, 0.072695), (124.32917, 0.093739), (124.424614, 0.061217), (124.449036, 0.110956), (124.480721, 0.049739), (124.520096, 0.065043), (124.653389, 0.080347), (124.671165, 0.055478), (124.820099, 0.101391), (124.844559, 0.105217), (124.909065, 0.061217), (124.940208, 0.032522), (124.994827, 0.055478), (125.026985, 0.076521), (125.042564, 0.086087), (125.062592, 0.078434), (125.098335, 0.065043), (125.149414, 0.08226), (125.220673, 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(958.295776, 0.105217), (964.42981, 0.047826), (967.49176, 0.105217), (976.414429, 0.105217), (978.324646, 0.034435), (981.639282, 0.024869), (986.971924, 0.088), (991.804871, 0.070782), (992.174744, 0.093739), (992.613647, 0.045913), (994.909973, 0.051652), (996.235046, 0.030609), (998.271423, 0.049739), (999.057617, 0.097565), (1008.901794, 0.024869), (1010.843567, 0.091826), (1011.495422, 0.06313), (1015.100342, 0.049739), (1015.366699, 0.013391), (1015.474487, 0.045913), (1022.711304, 0.088), (1025.201538, 0.032522), (1025.309814, 0.028696), (1027.554321, 0.097565), (1032.466431, 0.034435), (1036.339111, 0.088), (1038.121094, 0.086087), (1038.679077, 0.088), (1041.779541, 0.114782), (1042.190674, 0.076521), (1043.360474, 0.089913), (1043.508301, 0.099478), (1051.353882, 0.061217), (1052.22522, 0.024869), (1057.897949, 0.057391), (1060.174805, 0.089913), (1062.859375, 0.057391), (1064.644531, 0.030609), (1066.561157, 0.045913), (1074.708008, 0.040174), (1077.992432, 0.066956), (1085.277832, 0.099478), (1089.478149, 0.028696), (1090.411255, 0.076521), (1092.502197, 0.017217), (1095.984985, 0.061217), (1097.507568, 0.076521), (1100.476685, 0.053565), (1100.536011, 0.066956), (1101.394531, 0.022956), (1102.372314, 0.088), (1104.197021, 0.036348), (1105.943604, 0.105217), (1106.779663, 0.076521), (1108.466919, 0.059304), (1109.235718, 0.045913), (1112.744995, 0.066956), (1113.741089, 0.042087), (1124.614136, 0.053565), (1128.782837, 0.095652), (1132.162231, 0.061217), (1132.724854, 0.072695), (1134.078369, 0.032522), (1134.239258, 0.101391), (1134.386719, 0.036348), (1135.814941, 0.066956), (1136.968994, 0.099478), (1141.059692, 0.059304), (1142.882324, 0.06313), (1144.161133, 0.089913), (1145.945801, 0.078434), (1148.913818, 0.103304), (1150.396973, 0.080347), (1152.105469, 0.065043), (1154.362915, 0.116695), (1155.898438, 0.055478), (1156.189453, 0.089913), (1156.90686, 0.042087), (1162.077881, 0.024869), (1162.932861, 0.088), (1163.475952, 0.114782), (1167.920044, 0.08226), (1171.003296, 0.070782), (1172.563477, 0.045913), (1176.881592, 0.088), (1177.04541, 0.105217), (1178.206543, 0.057391), (1179.381836, 0.084173), (1180.421021, 0.042087), (1181.665894, 0.089913), (1182.740234, 0.066956), (1183.27417, 0.044), (1183.452271, 0.053565), (1184.595947, 0.015304), (1184.794556, 0.051652), (1186.64502, 0.061217), (1188.249878, 0.086087), (1198.811279, 0.034435), (1200.845093, 0.022956), (1201.093384, 0.055478), (1203.156616, 0.086087), (1203.93689, 0.086087), (1204.917725, 0.101391), (1205.594849, 0.059304), (1206.576416, 0.032522), (1207.288574, 0.049739), (1210.707153, 0.084173), (1213.319458, 0.095652), (1214.026611, 0.084173), (1216.05249, 0.030609), (1216.524414, 0.021043), (1218.045166, 0.076521), (1218.121582, 0.116695), (1218.858032, 0.042087), (1218.92749, 0.040174), (1219.292847, 0.065043), (1221.193848, 0.022956), (1222.634033, 0.044), (1224.207275, 0.086087), (1224.896851, 0.065043), (1226.248535, 0.089913), (1226.799194, 0.095652), (1232.906494, 0.088), (1234.171753, 0.015304), (1235.150757, 0.065043), (1235.689453, 0.074608), (1239.247803, 0.088), (1245.005127, 0.086087), (1245.187622, 0.080347), (1246.831665, 0.080347), (1247.436157, 0.026782), (1255.194702, 0.022956), (1257.374512, 0.091826), (1261.683228, 0.097565), (1262.496338, 0.051652), (1267.869507, 0.068869), (1269.166748, 0.055478), (1269.854614, 0.049739), (1271.159912, 0.095652), (1272.281372, 0.066956), (1272.551147, 0.026782), (1275.25061, 0.028696), (1276.572876, 0.095652), (1277.077881, 0.024869), (1277.689575, 0.08226), (1279.47583, 0.078434), (1280.073975, 0.032522), (1281.690918, 0.061217), (1282.588867, 0.053565), (1282.681519, 0.080347), (1283.387329, 0.105217), (1284.614014, 0.066956), (1285.941162, 0.053565), (1286.762085, 0.070782), (1287.133301, 0.086087), (1289.283447, 0.030609), (1289.726685, 0.086087), (1290.57019, 0.022956), (1291.793091, 0.099478), (1292.859253, 0.068869), (1293.789673, 0.076521), (1295.44397, 0.065043), (1297.010132, 0.074608), (1297.13501, 0.076521), (1297.981079, 0.089913), (1299.250488, 0.089913), (1302.940552, 0.068869), (1307.096313, 0.055478), (1309.709717, 0.08226), (1313.594849, 0.068869), (1314.655518, 0.032522), (1315.896973, 0.080347), (1316.806885, 0.093739), (1316.915161, 0.074608), (1317.464233, 0.032522), (1318.598633, 0.089913), (1320.934082, 0.08226), (1321.715332, 0.021043), (1323.640747, 0.022956), (1325.335693, 0.088), (1326.785278, 0.059304), (1326.9375, 0.093739), (1327.213013, 0.093739), (1331.886719, 0.089913), (1333.121704, 0.055478), (1333.26709, 0.061217), (1334.946411, 0.08226), (1335.062744, 0.040174), (1336.837769, 0.086087), (1336.939575, 0.022956), (1340.078003, 0.097565), (1343.745239, 0.066956), (1345.109985, 0.097565), (1345.993286, 0.097565), (1346.146729, 0.034435), (1346.270874, 0.084173), (1346.343872, 0.051652), (1346.942749, 0.049739), (1347.388306, 0.070782), (1348.060547, 0.095652), (1348.462524, 0.040174), (1348.667114, 0.030609), (1350.034302, 0.109043), (1355.319336, 0.093739), (1355.480591, 0.065043), (1356.469971, 0.070782), (1357.100464, 0.088), (1357.357056, 0.08226), (1357.709106, 0.070782), (1357.83374, 0.080347), (1358.794678, 0.01913), (1362.281738, 0.051652), (1364.802612, 0.076521), (1365.332031, 0.026782), (1368.172241, 0.070782), (1369.291504, 0.036348), (1369.350342, 0.024869), (1372.283203, 0.101391), (1373.256592, 0.068869), (1374.023804, 0.105217), (1374.931396, 0.095652), (1376.075562, 0.028696), (1377.877563, 0.097565), (1378.077026, 0.061217), (1378.276611, 0.093739), (1378.653442, 0.097565), (1380.006104, 0.061217), (1381.026611, 0.099478), (1381.485229, 0.097565), (1382.010498, 0.038261), (1382.713501, 0.057391), (1383.120605, 0.088), (1383.239014, 0.068869), (1383.749756, 0.120521), (1384.031128, 0.089913), (1384.37915, 0.068869), (1384.830933, 0.040174), (1385.450562, 0.038261), (1385.571655, 0.036348), (1385.712524, 0.089913), (1386.045898, 0.084173), (1387.654297, 0.072695), (1389.256226, 0.08226), (1389.315552, 0.066956), (1393.302124, 0.099478), (1393.391235, 0.097565), (1394.513306, 0.103304), (1394.654541, 0.066956), (1396.550537, 0.061217), (1396.624878, 0.076521), (1397.443237, 0.095652), (1398.351074, 0.057391), (1399.006104, 0.084173), (1399.408081, 0.021043), (1399.929321, 0.036348), (1402.633789, 0.040174), (1402.842529, 0.055478), (1403.140747, 0.097565), (1404.123047, 0.093739), (1404.691895, 0.078434), (1407.512939, 0.061217), (1407.781738, 0.040174), (1408.394165, 0.074608), (1409.865967, 0.057391), (1410.905029, 0.086087), (1411.533081, 0.030609), (1412.969116, 0.088), (1413.10376, 0.024869), (1414.363403, 0.051652), (1414.689209, 0.065043), (1416.472534, 0.065043), (1417.04187, 0.08226), (1417.498901, 0.097565), (1418.465698, 0.059304), (1419.425415, 0.06313), (1420.085327, 0.068869), (1420.520386, 0.065043), (1421.420654, 0.059304), (1422.020996, 0.070782), (1422.771729, 0.055478), (1423.469971, 0.103304), (1423.860474, 0.093739), (1424.566528, 0.076521), (1426.144409, 0.022956), (1426.445068, 0.103304), (1427.83606, 0.103304), (1429.761353, 0.103304), (1430.176025, 0.076521), (1431.574097, 0.076521), (1432.495117, 0.08226), (1432.909546, 0.032522), (1433.549927, 0.024869), (1434.401611, 0.032522), (1436.135864, 0.101391), (1437.999512, 0.06313), (1438.444824, 0.074608), (1440.959595, 0.045913), (1442.433228, 0.061217), (1442.796021, 0.057391), (1443.310181, 0.068869), (1443.968018, 0.026782), (1445.435669, 0.047826), (1447.67627, 0.066956), (1448.054932, 0.086087), (1448.524536, 0.055478), (1449.911133, 0.068869), (1450.123291, 0.112869), (1454.18103, 0.055478), (1456.018311, 0.076521), (1456.200562, 0.076521), (1456.79834, 0.084173), (1457.25647, 0.070782), (1458.084717, 0.080347), (1458.639526, 0.06313), (1459.141235, 0.095652), (1460.381592, 0.091826), (1461.590332, 0.078434), (1462.50354, 0.061217), (1462.602539, 0.032522), (1462.891724, 0.051652), (1463.386597, 0.070782), (1463.516113, 0.040174), (1464.292847, 0.065043), (1464.621704, 0.074608), (1466.060303, 0.070782), (1467.028198, 0.091826), (1468.141479, 0.097565), (1469.087158, 0.088), (1471.040771, 0.070782), (1472.140137, 0.078434), (1473.362305, 0.026782), (1477.414062, 0.105217), (1477.578491, 0.065043), (1479.097534, 0.066956), (1479.227661, 0.095652), (1479.648682, 0.055478), (1479.76355, 0.101391), (1480.092773, 0.088), (1482.229858, 0.045913), (1482.513428, 0.084173), (1483.034546, 0.040174), (1483.402466, 0.08226), (1483.939087, 0.030609), (1484.966675, 0.024869), (1485.703003, 0.026782), (1485.841187, 0.093739), (1486.048218, 0.072695), (1486.232422, 0.036348), (1486.319336, 0.06313), (1486.424194, 0.055478), (1487.706543, 0.084173), (1487.775024, 0.078434), (1488.158936, 0.061217), (1488.827026, 0.065043), (1489.088135, 0.055478), (1490.828735, 0.086087), (1491.908081, 0.049739), (1492.28479, 0.093739), (1494.061401, 0.066956), (1495.623535, 0.017217), (1496.508789, 0.057391), (1496.639648, 0.089913), (1496.901489, 0.084173), (1496.955322, 0.10713), (1497.217163, 0.026782), (1498.650024, 0.078434), (1498.818848, 0.110956), (1500.322388, 0.044), (1500.977783, 0.070782), (1501.093384, 0.072695), (1503.615967, 0.088)]"
6557,mona_1894,1455,CCCCCCCCCCCCCC(=O)OC(CO)CO,[M + H]+,Q-ToF (LCMS),P,35.0,,303.253,"[(43.05115, 40.0), (55.05227, 20.0), (57.06649, 80.0), (58.45945, 17.142857), (67.05267, 20.0), (71.08066, 20.0), (81.06586, 40.0), (85.10272, 60.0), (95.0813, 100.0), (97.0593, 20.0), (103.07416, 17.142857), (109.09386, 40.0), (113.06357, 17.142857), (137.12802, 20.0), (208.11581, 17.142857), (245.08652, 17.142857), (285.23935, 40.0)]"
6847,mona_1804,1511,COC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,[M + H]+,Orbitrap (LCMS),P,40.0,,275.0872,"[(55.01849, 0.009608950708363978), (57.0342, 0.014016738715468482), (61.02914, 0.002689266144536985), (69.03402, 0.0072624505172448756), (70.02935, 0.0035887994988842028), (71.13887, 0.001741152844507475), (73.02917, 0.015322934309155134), (74.35365, 0.0017627867561583333), (75.82134, 0.0015750861795500715), (85.02886, 0.009119414332642422), (88.04005, 0.014504607721546924), (95.42965, 0.0018020495408198063), (97.02876, 0.010711475843332943), (99.30045, 0.0018250156724367711), (100.91257, 0.001845644135056606), (108.29771, 0.0016396527648256394), (115.03895, 0.01088453037905596), (126.019, 0.012351128608158582), (127.0759, 0.0022942503564735753), (128.02191, 0.0035259002832517495), (133.04909, 0.015355552751469926), (135.00829, 0.0020220250313239267), (138.15172, 0.001793402679153003), (143.04501, 0.8378741925196939), (215.92436, 0.003976165495569907), (227.96507, 0.002377107735371848), (275.27728, 0.008529718475947062)]"
6848,mona_1804,1511,COC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O,[M + H]+,Orbitrap (LCMS),P,35.0,,275.0872,"[(43.01733, 0.013487472697634385), (57.03284, 0.013487472697634385), (70.02712, 0.013487472697634385), (73.02384, 0.006743740161437634), (85.02797, 0.005780344352523181), (98.02154, 0.038535649350796904), (115.04528, 0.006743740161437634), (116.9209, 0.005780344352523181), (126.0171, 0.113198462342725), (128.02263, 0.013487472697634385), (143.04634, 0.7625240883265811), (144.97128, 0.006743740161437634)]"
6863,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(53.0386, 0.0011264155404066896), (77.0385, 0.003727517955120489), (79.0542, 0.0011958399820805453), (91.0416, 0.0008237231579094193), (91.0543, 0.0008733263196706349), (93.0574, 0.002723032354964677), (95.0492, 0.003945306766259604), (104.0495, 0.07149533393490282), (105.0448, 0.0021888842889045655), (106.0652, 0.0031171506181589073), (108.0809, 0.001143466201449781), (118.0652, 0.0010638177219474759), (120.0445, 0.0025478202344536745), (121.0523, 0.017306184774834324), (132.0557, 0.16032083439485506), (134.0713, 0.4541998146801168), (136.0759, 0.0010313878551793155), (164.082, 0.27117014321878513)]"
6864,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(51.0228, 0.0004656091782302007), (53.0386, 0.0016846516612235047), (77.0385, 0.0038416359026475677), (79.0542, 0.0015620990848770329), (91.0543, 0.0005506439030156696), (93.0574, 0.002699785685672422), (95.0491, 0.004331116782347992), (104.0495, 0.07213188665174283), (105.0448, 0.00257762727103176), (106.0652, 0.0032338521440725006), (108.0808, 0.0011310764636830231), (109.0647, 0.0005295585170520289), (118.0652, 0.0009134538961330624), (120.0445, 0.0030396165044005614), (121.0523, 0.016981514731177594), (132.0557, 0.16076330528856184), (134.0713, 0.4530594319647764), (136.0757, 0.0015650349099961644), (164.082, 0.2689380994593578)]"
6865,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(51.0229, 0.0008275524556677652), (53.0386, 0.010089209696492445), (65.0385, 0.0006294070936513224), (77.0385, 0.019781364954717932), (78.0464, 0.0013525615896012007), (79.0542, 0.016630481313964066), (81.0335, 0.0007053285768895088), (91.0416, 0.0015449465334025192), (91.0543, 0.0016539386190555926), (93.0573, 0.005529557466615905), (95.0492, 0.03462599821668582), (104.0495, 0.07805193217717932), (105.0448, 0.016460534175954444), (106.0652, 0.022508256949724047), (120.0445, 0.011869889356811535), (121.0523, 0.013485287048240755), (132.0557, 0.12651015683392783), (134.0713, 0.5920265380395079), (164.082, 0.045717058901910246)]"
6866,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(50.015, 0.0008172703756362457), (51.0229, 0.0031617663597041257), (53.0386, 0.021493688047583732), (55.0178, 0.0005695800424888473), (65.0386, 0.008285205426312748), (77.0386, 0.06046766260245388), (78.0339, 0.0006225411241452515), (78.0464, 0.010772096421002839), (79.0543, 0.07137069445582818), (80.0497, 0.0005053404699203437), (81.0335, 0.002442111346128426), (91.0417, 0.0042281014749554445), (91.0543, 0.002924727676681205), (93.0575, 0.006230198447763909), (94.0415, 0.002496066086514838), (95.0492, 0.08936294737232334), (96.0444, 0.0020490961020848204), (104.0495, 0.056498474232376805), (105.0448, 0.046823279540735764), (106.0652, 0.06292630397231515), (109.0647, 0.0005247539612762464), (119.0477, 0.0005571407353033741), (120.0445, 0.019732701901285187), (121.0524, 0.00671613935612363), (132.0558, 0.05019121151385616), (134.0714, 0.46432650934950215), (164.0822, 0.0039043916056973453)]"
6867,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(50.0151, 0.003783761770101999), (51.023, 0.014213276772197437), (53.0386, 0.04454798807354023), (55.0178, 0.002358948387910485), (65.0386, 0.016397579440166517), (66.0464, 0.0011276021012246232), (77.0386, 0.09782847683664757), (78.0339, 0.004075033225320477), (78.0464, 0.024004389056784158), (79.0543, 0.10682512086160498), (80.0497, 0.0008635700878697957), (81.0335, 0.0036249211286692017), (91.0417, 0.014889748975303853), (91.0545, 0.0008038140095574472), (93.0573, 0.007874125630018113), (94.0412, 0.000981497230751721), (95.0492, 0.15548952215135556), (96.0445, 0.00483753350710438), (104.0495, 0.03512556641877502), (105.0448, 0.08550731949671996), (106.0652, 0.07126099863366778), (119.0475, 0.0005845732123215098), (120.0445, 0.023307751662114188), (121.0524, 0.001492481276594453), (132.0558, 0.012290514624408926), (134.0713, 0.26505246534641114), (164.0817, 0.0008514200828583161)]"
6868,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(50.0151, 0.0049237356889231575), (51.023, 0.0347789517332618), (53.0386, 0.062109909743504145), (55.0178, 0.001231991959297415), (64.0307, 0.0017228881911366233), (65.0386, 0.02017013429712907), (66.0464, 0.005039009187909409), (77.0386, 0.14831673215483415), (78.0339, 0.011207979298110904), (78.0464, 0.03423445515818753), (79.0543, 0.09585282169100355), (80.0495, 0.0031665473165827995), (81.0336, 0.006437315920223164), (91.0417, 0.03738686784131941), (93.0574, 0.006870447655153218), (94.0413, 0.0011601319773390179), (95.0492, 0.20604421940129966), (96.0444, 0.0032356545477699953), (104.0495, 0.017167280871091827), (105.0448, 0.10847727464025282), (106.0652, 0.048325524679808676), (111.044, 0.0006934933314499244), (120.0445, 0.029272331370747723), (132.0557, 0.0017511471558275117), (134.0713, 0.1104231541878365)]"
6869,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(50.0151, 0.02549396821102113), (51.023, 0.1555353527219874), (52.0182, 0.0026456824710036817), (53.0386, 0.06326893126844457), (54.0465, 0.0015437602894627243), (55.0179, 0.001432047297351372), (63.0229, 0.013216474673436835), (64.0308, 0.018714757716555747), (65.0261, 0.00838709406880753), (65.0386, 0.025630383930365645), (66.0464, 0.005849979578667709), (77.0386, 0.15368218739081538), (78.0339, 0.026601116661252776), (78.0464, 0.04501846183269166), (79.0542, 0.03600291195152512), (80.0495, 0.0017476567131011938), (81.0335, 0.00742156191207475), (91.0417, 0.07260354904995173), (92.0495, 0.002155876089681305), (93.0336, 0.0043891304190530845), (93.0575, 0.008158443528863229), (94.0413, 0.002147677819621121), (95.0492, 0.1712969089047972), (96.0444, 0.002035012416696258), (104.0494, 0.005949780583733822), (105.0448, 0.09511090940405231), (106.0653, 0.009820737853349895), (111.0441, 0.0012305010673030765), (120.0445, 0.018863150515770886), (134.0714, 0.014045993658561028)]"
6870,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(50.0152, 0.06952258384865764), (51.023, 0.3031983879475342), (52.0183, 0.02010168018690434), (52.0308, 0.0033678579576919814), (53.0386, 0.030273052251509235), (54.0464, 0.0063368857238938975), (62.0151, 0.0018795177109351261), (63.023, 0.05751714957543873), (64.0308, 0.040554652090052455), (65.026, 0.017748575689946804), (65.0386, 0.0338325406863357), (66.0464, 0.00397448516436189), (75.0229, 0.0038443554482386877), (76.0184, 0.0017953286145537342), (77.0386, 0.1166802601115927), (78.0339, 0.018872996007601874), (78.0465, 0.029595758596560395), (79.0543, 0.006405187224746839), (80.0494, 0.0016162020389382105), (91.0418, 0.05877259707644532), (92.0495, 0.007788648117128763), (93.0336, 0.001975386009220257), (95.0492, 0.10219076086171007), (96.0447, 0.0018572235334693436), (105.0448, 0.05085235782696345), (120.0445, 0.009445569699568328)]"
6871,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(50.0152, 0.1135253808694066), (51.023, 0.37987366275686135), (52.0183, 0.04330631171676817), (52.0307, 0.009367775693263263), (53.0386, 0.016109366995052887), (54.0464, 0.002386142223977576), (62.0151, 0.012818145379664069), (63.023, 0.14714866733766285), (64.0308, 0.03497695866801707), (65.0261, 0.026457896712085188), (65.0386, 0.03222501710048777), (76.0182, 0.0049289709376324755), (77.0386, 0.04955853836998453), (78.0339, 0.005722401660822849), (78.0464, 0.016658744084868487), (91.0417, 0.027122721206749224), (92.0495, 0.0025601205627835914), (95.0492, 0.03953860316997354), (105.0448, 0.035714574553938574)]"
6872,mona_42,1514,COCN1C2=CC=CC=C2N=N1,[M + H]+,Orbitrap (LCMS),P,,,164.0818,"[(53.0377, 0.07033746602266305), (65.0375, 0.015721148745912756), (65.0594, 0.01782637803166101), (77.0378, 0.12232352655411728), (78.0455, 0.02640936859849888), (79.0534, 0.08889613515947599), (91.041, 0.047538556741975525), (93.056, 0.012074054306277022), (95.0482, 0.01982845784718051), (104.0486, 0.035564630544103144), (105.0439, 0.11011242789187835), (106.0644, 0.09686575672461556), (120.0438, 0.04058026872524723), (134.0705, 0.2959218241063937)]"
6929,mona_1347,1525,CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)NC=O,[M + H]+,Orbitrap (LCMS),P,,,353.0221,"[(70.0286, 0.005837876948578945), (70.0651, 0.0023373476105404455), (85.0886, 0.0010684043427212444), (105.0699, 0.0038039406061461784), (119.0491, 0.0009593957090253209), (194.9158, 0.0009420605251567715), (222.9478, 0.0013353232267693034), (239.9744, 0.011984689779043496), (244.029, 0.001583130461034356), (265.9537, 0.02495506435976582), (280.0055, 0.004447125382398116), (282.0214, 0.003921746975799414), (283.9643, 0.003162486745400634), (308.0005, 0.6507201151857896), (309.0037, 0.0015535942750060728), (340.0269, 0.001674387449988011), (353.022, 0.2797133104168363)]"
6930,mona_1347,1525,CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)NC=O,[M + H]+,Orbitrap (LCMS),P,,,353.0221,"[(60.0444, 0.0007263661652946279), (70.0287, 0.03399217582022811), (70.065, 0.009741478323053322), (85.0885, 0.0039799342323040545), (98.9841, 0.0017010003242769484), (105.0698, 0.004343521995543899), (129.1021, 0.0009522276335432643), (140.0375, 0.0007613674867187557), (157.1019, 0.006041135782230724), (174.9713, 0.0007125431282129287), (194.9163, 0.0016687962687029437), (201.982, 0.0037679383990942253), (222.9481, 0.005404182728906778), (237.9588, 0.0017387066159774644), (239.9744, 0.03401384398107728), (244.0291, 0.008995815283188557), (245.0368, 0.0025542729034572324), (265.9536, 0.08549201971646446), (280.0056, 0.019988090321158423), (282.0211, 0.003766937347102177), (283.9642, 0.010534588387477409), (297.9798, 0.0007463801054760917), (308.0005, 0.7099659518078661), (309.0035, 0.0009324692811044516), (353.022, 0.04747825596153973)]"
6931,mona_1347,1525,CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)NC=O,[M + H]+,Orbitrap (LCMS),P,,,353.0221,"[(53.0022, 0.0012028522442290995), (56.0495, 0.0029815148366855522), (57.0573, 0.0007839145077247792), (57.0698, 0.0006989595554268471), (58.0651, 0.0005411224127042277), (60.0443, 0.00727527263245605), (60.0807, 0.0005593048481432426), (61.0396, 0.0006453533264680616), (67.0541, 0.00047650176743709336), (69.0699, 0.0006249603853339454), (70.0287, 0.1716659080390932), (70.0651, 0.10398023538191704), (71.0854, 0.00048595651659717444), (72.0444, 0.0004420835487892321), (83.0854, 0.0005682817293612793), (84.081, 0.00045210411704633513), (85.0886, 0.03567192131819314), (88.0392, 0.00203341897625911), (93.0698, 0.0007148640559519449), (95.0856, 0.0010053227452651349), (97.1011, 0.0004609168227750805), (98.06, 0.002508000476812528), (98.9841, 0.0037998739484046856), (105.0698, 0.00712822709644917), (106.0418, 0.0026240989330879923), (109.1013, 0.0005405683204278694), (111.1169, 0.0004581815418552803), (113.0835, 0.0028532703259076956), (119.0491, 0.00216837416016175), (121.0646, 0.00047310685285496183), (123.0804, 0.000531755614699124), (123.1164, 0.00048123353957488273), (129.1022, 0.002359134351897613), (131.0852, 0.0007210206368003698), (133.0647, 0.0005061501017800082), (138.0101, 0.0006442334150946814), (142.078, 0.00047187260498011095), (145.1013, 0.0006995048525877077), (157.1015, 0.008014619358248565), (166.0055, 0.0023342676286803084), (167.0129, 0.0006545237002270488), (173.9871, 0.0019267987227850542), (174.9711, 0.01146827065337916), (180.0568, 0.0007810942073551674), (194.9162, 0.010068478182924447), (201.9819, 0.027235385610991685), (206.0934, 0.0006361067283747605), (208.0517, 0.0020968346907030526), (209.0607, 0.0037346347133475435), (219.9926, 0.0010107757168737398), (222.9478, 0.028298999450070743), (237.9588, 0.012221076837588399), (239.9743, 0.030345520216716333), (244.029, 0.031746945646948466), (245.0369, 0.012671671126474288), (265.9536, 0.09845393303199704), (280.0057, 0.050493092286971006), (282.0212, 0.0021281247799388807), (283.964, 0.007172404961594368), (297.9797, 0.0006193344431205515), (308.0005, 0.2931705165916629), (309.0029, 0.0004772141717924111)]"
6932,mona_1347,1525,CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)NC=O,[M + H]+,Orbitrap (LCMS),P,,,353.0221,"[(53.0022, 0.005138467010057792), (55.0543, 0.001629395687383218), (56.0495, 0.026681597637590825), (57.0573, 0.007390434535663834), (57.0699, 0.0012284774744616342), (60.0444, 0.011430207753064772), (67.0543, 0.0035863864075147116), (69.0699, 0.003551497784461724), (70.0287, 0.31186755209607125), (70.0651, 0.2731471590082288), (72.0444, 0.005305369167913046), (74.9994, 0.0009919727163295786), (79.0542, 0.0013049255675069442), (81.0698, 0.003446800728547552), (83.0855, 0.0016835421317781378), (84.0807, 0.001542537455448941), (85.0886, 0.01940725579819475), (86.0966, 0.0011406524531158595), (88.0393, 0.001225003269931284), (91.0542, 0.0034185673590562946), (93.0699, 0.003986958447453468), (95.0856, 0.004443613629285662), (98.0601, 0.01159595288230175), (98.984, 0.006874929946751112), (105.0699, 0.012720578461915391), (106.0419, 0.0011288950464018377), (107.0855, 0.0038223890588878926), (109.1012, 0.0008939652194078672), (112.0755, 0.001538561144159716), (113.0834, 0.0021128465292915054), (119.0491, 0.001861334704552587), (121.0649, 0.0012415478435699805), (121.101, 0.0012693976159721598), (125.9633, 0.0010214317253005735), (129.0697, 0.0018611444653458082), (129.1024, 0.0014634260135087305), (131.0856, 0.003480841071858838), (133.1014, 0.001570717807456342), (135.0439, 0.0020535480329359587), (138.0105, 0.004729839431248394), (140.0375, 0.001387807488151996), (142.0777, 0.007187623947860238), (157.1011, 0.00777558472515144), (158.9762, 0.010950299726548296), (159.9842, 0.0039299241095261395), (161.9632, 0.005665710293631411), (166.0054, 0.0064668044747005875), (166.9216, 0.009262023445329339), (167.013, 0.007740646203290117), (173.9871, 0.010439585423235769), (174.9712, 0.015511319014496044), (179.9294, 0.00564633084394416), (180.0204, 0.0014784829789239288), (186.9711, 0.0020089447356351786), (187.9787, 0.007156901875303254), (194.9166, 0.049663569759500856), (194.9529, 0.004553447143782856), (196.9321, 0.01679034710047693), (201.9817, 0.015549978116253874), (202.9896, 0.0011924131107372447), (204.9369, 0.0011644916087980833), (205.0242, 0.0009035582653103424), (206.9285, 0.0008944299020604904), (209.0599, 0.001728354380338822), (215.9976, 0.003721356446710849), (222.9479, 0.03499865616271803), (237.9588, 0.0015143914088722706), (244.0292, 0.0013523824529094034), (245.0373, 0.00542360439426371), (280.005, 0.0013569138884413593), (308.0, 0.001794395453170686)]"
6933,mona_1347,1525,CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)NC=O,[M + H]+,Orbitrap (LCMS),P,,,353.0221,"[(53.0022, 0.009481314577517958), (55.0541, 0.001192378355174157), (56.0495, 0.05289191210189548), (57.0573, 0.011929117056141388), (60.0444, 0.0020203432969751493), (67.0542, 0.00621471072888583), (68.0495, 0.0014000966626197592), (69.07, 0.0023625428124021204), (70.0287, 0.24646508317089927), (70.0651, 0.2185498933045261), (72.0443, 0.00795187303925011), (79.0542, 0.008122081825687933), (81.0699, 0.003062969467614668), (84.0807, 0.002446311364870246), (85.0885, 0.0018423043148449866), (91.0542, 0.008771090935249366), (93.0699, 0.005579979341592486), (95.0491, 0.006440058683730646), (95.0855, 0.001892701495051772), (98.06, 0.008961231352963221), (98.9841, 0.014317854177582912), (105.0698, 0.019625755784561376), (107.0855, 0.002770619979909842), (109.0649, 0.0015454469807689652), (112.0756, 0.002339335660170749), (115.0541, 0.0019933652289712625), (122.9995, 0.00634761948963657), (123.0805, 0.0015042183016561372), (125.0152, 0.00503294269554218), (129.0693, 0.0013398236265303157), (131.0493, 0.0016046971867632494), (131.0855, 0.0018942714776315707), (132.9604, 0.018167850736683883), (138.0104, 0.003066612221543933), (141.0696, 0.0016693967357464424), (142.0777, 0.014449846088224255), (146.9765, 0.0022405820306458327), (157.101, 0.0017865613069842244), (158.9762, 0.025528707900442676), (159.9838, 0.011633753300469382), (160.9554, 0.010733310371660323), (161.9633, 0.040506100175940085), (166.9216, 0.07415819863166233), (167.0133, 0.006887163597158479), (173.9873, 0.006905579468173008), (174.971, 0.011331057208573043), (179.9295, 0.020561536876995478), (186.971, 0.0015623421622203305), (187.9784, 0.009752448350863432), (194.9165, 0.05034569611556191), (196.9318, 0.017275812267210953), (206.9277, 0.0018106606628166748), (211.9636, 0.0017328393128054633)]"
29,washington_0075,1576,C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=CC=C3,[M + H]+,Unknown (LCMS),P,20.0,,257.0809,"[(103.0521, 161.0), (131.0478, 433.0), (131.0802, 26.0), (131.9914, 21.0), (147.081, 67.0), (151.0438, 45.0), (153.0184, 925.0), (153.057, 20.0), (154.0171, 29.0), (178.9884, 26.0), (215.072, 25.0), (229.0518, 20.0), (239.05, 28.0), (257.0807, 184.0)]"
43,washington_0273,1588,CN1CCC2=CC(=C(C3=C2C1CC4=C3C(=C(C=C4)OC)O)OC)OC,[M + H]+,Unknown (LCMS),P,20.0,,342.17,"[(180.0895, 23.0), (182.0605, 32.0), (207.0767, 25.0), (219.0829, 29.0), (231.0783, 20.0), (233.101, 21.0), (236.0805, 242.0), (237.0913, 21.0), (238.0692, 30.0), (247.0763, 99.0), (248.0825, 364.0), (249.0974, 32.0), (251.1063, 160.0), (253.0869, 23.0), (261.0874, 27.0), (263.0571, 28.0), (264.077, 409.0), (264.1035, 23.0), (264.1238, 27.0), (265.0821, 156.0), (267.1047, 81.0), (278.0865, 23.0), (279.1002, 1015.0), (279.1429, 89.0), (280.1087, 388.0), (280.1828, 25.0), (281.0794, 197.0), (296.1063, 368.0), (311.1214, 200.0), (311.1372, 113.0), (311.1708, 24.0), (342.1693, 32.0)]"
46,washington_0810,1591,CC(=O)OC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,10.0,,513.1028,"[(303.0439, 42.0), (345.0536, 78.0), (345.0701, 28.0), (387.0723, 370.0), (387.1188, 23.0), (429.082, 1344.0), (429.1417, 29.0), (429.1824, 47.0), (471.0904, 594.0), (471.1497, 34.0)]"
55,washington_0168,1598,C1=CC(=CC(=C1)O)C2=CC(=O)C3=C(O2)C=C(C=C3)O,[M + H]+,Unknown (LCMS),P,40.0,,255.0652,"[(105.0312, 48.0), (109.0303, 67.0), (119.0541, 78.0), (121.0359, 47.0), (127.0503, 86.0), (128.0647, 56.0), (131.0828, 21.0), (137.0212, 423.0), (141.072, 25.0), (145.0261, 599.0), (152.0577, 65.0), (153.2197, 39.0), (164.0589, 84.0), (165.0616, 23.0), (165.0753, 57.0), (181.064, 106.0), (193.445, 21.0), (226.066, 66.0), (227.0701, 36.0), (255.0611, 143.0)]"
74,washington_1100,1612,COC1=CC(=C(C(=C1)OC)C(=O)C=CC2=CC(=C(C=C2)O)OC)OC,[M + H]+,Unknown (LCMS),P,20.0,,345.1333,"[(104.9932, 29.0), (117.0329, 30.0), (145.0269, 189.0), (152.0465, 37.0), (177.0536, 273.0), (180.0418, 106.0), (195.0648, 1847.0), (195.1024, 66.0), (195.1266, 23.0), (345.132, 102.0)]"
95,washington_0536,1629,CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC,[M + H]+,Unknown (LCMS),P,40.0,,455.2905,"[(103.0535, 89.0), (104.0605, 23.0), (105.0699, 308.0), (107.0524, 22.0), (118.0406, 80.0), (119.0508, 29.0), (120.0564, 61.0), (121.063, 96.0), (122.0732, 31.0), (122.0997, 45.0), (131.0494, 25.0), (133.0638, 296.0), (134.0718, 200.0), (135.0437, 160.0), (135.0792, 133.0), (136.0543, 24.0), (137.0566, 24.0), (138.0693, 32.0), (149.0575, 28.0), (150.0667, 1350.0), (150.099, 35.0), (150.1101, 32.0), (151.0723, 173.0), (165.0898, 2560.0), (165.1293, 71.0), (165.149, 27.0), (165.2075, 29.0), (177.089, 138.0), (191.1051, 37.0), (202.0875, 20.0), (217.1135, 29.0), (218.1145, 72.0), (243.1382, 38.0), (245.1429, 31.0), (260.1605, 198.0), (261.1579, 47.0), (303.2063, 125.0)]"
98,washington_1025,1631,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)OC)O)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,40.0,,639.192,"[(316.0571, 158.0), (331.0812, 512.0), (331.1303, 35.0)]"
139,washington_0121,1658,COC1=C(C=C2C(=C1)C=C(C(=O)O2)OC3=CC4=C(C=C3)C=CC(=O)O4)O,[M + H]+,Unknown (LCMS),P,20.0,,353.0656,"[(147.0452, 33.0), (148.0165, 25.0), (164.0132, 23.0), (164.0479, 28.0), (179.033, 193.0), (192.0397, 75.0), (208.0328, 22.0), (338.0503, 141.0), (353.0641, 551.0)]"
149,washington_0946,1664,CC1=CC(=CC=C1)C2=CC(=O)C3=C(O2)C=CC(=C3)Br,[M + H]+,Unknown (LCMS),P,40.0,,315.0015,"[(115.0555, 116.0), (116.0619, 43.0), (117.0682, 59.0), (120.019, 115.0), (142.9482, 64.0), (143.0478, 57.0), (154.9501, 126.0), (165.0704, 96.0), (170.9424, 48.0), (179.0861, 39.0), (193.0629, 29.0), (198.9378, 57.0), (208.0886, 188.0), (221.0616, 140.0), (235.0754, 97.0), (236.0818, 50.0), (315.0024, 57.0)]"
0,eawag_0404,1668,CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,[M + H]+,Unknown (LCMS),P,15.0,,326.0855,"[(291.1155, 2607558.3), (325.0767, 1067313.2), (326.0857, 811557014.3)]"
1,eawag_0404,1668,CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,[M + H]+,Unknown (LCMS),P,30.0,,326.0855,"[(209.064, 923737.3), (244.0326, 14514670.7), (249.0821, 2981901.6), (250.0903, 918547.2), (258.0482, 2128515.6), (285.0591, 7822763.4), (290.109, 14894919.8), (291.1168, 48034469.0), (306.0796, 1000625.4), (309.0598, 2332316.7), (325.0788, 786793.4), (326.0856, 722258843.5)]"
2,eawag_0404,1668,CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,[M + H]+,Unknown (LCMS),P,45.0,,326.0855,"[(95.0604, 1009176.6), (128.0495, 345955.6), (129.0573, 2017485.2), (137.0152, 370470.3), (148.0557, 366978.9), (152.0262, 1026708.1), (164.0261, 3903446.3), (169.0761, 1100246.2), (170.0839, 3028901.5), (173.0514, 332958.9), (183.0606, 1087904.0), (184.0682, 1682684.6), (189.0215, 3318672.5), (189.0823, 3173773.5), (195.0796, 335480.1), (196.0682, 2319182.2), (203.0737, 340629.5), (205.0529, 5624453.1), (208.056, 7910671.0), (209.0637, 27863717.6), (214.0774, 2460071.7), (215.0855, 1851092.8), (217.0216, 1283333.8), (222.0712, 3165839.3), (223.0794, 6033042.2), (224.0265, 968516.2), (227.0742, 348629.4), (229.0765, 358048.0), (230.0481, 9159004.6), (231.0373, 2455514.5), (231.0555, 2602580.6), (232.0325, 1206082.5), (236.0868, 355116.1), (243.0923, 1290508.2), (244.0326, 86511548.5), (245.0405, 2995583.0), (249.0824, 36393584.5), (250.0902, 22349066.8), (255.0692, 928647.0), (257.0399, 2962247.2), (258.0482, 15851498.6), (263.098, 1956215.6), (264.106, 898201.7), (265.0529, 6821245.8), (268.0331, 1088666.0), (270.1027, 4824879.4), (271.1103, 1793357.1), (272.0509, 415099.7), (273.0593, 561949.3), (273.0827, 395593.1), (274.0906, 1406015.9), (276.0927, 372683.6), (282.049, 371007.4), (283.0431, 453532.1), (284.0512, 4466503.6), (285.0591, 46560428.7), (289.0531, 2240424.2), (289.101, 1351448.0), (290.109, 57563557.4), (291.1167, 325781885.5), (297.0595, 2482805.8), (298.0665, 436608.1), (299.0747, 4384195.8), (306.0795, 6193462.7), (309.0591, 18076400.4), (311.0618, 3314424.3), (325.0779, 7201030.4), (326.0857, 254247033.5)]"
3,eawag_0404,1668,CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,[M + H]+,Unknown (LCMS),P,60.0,,326.0855,"[(55.0418, 374734.4), (95.0604, 1928504.8), (102.0465, 1136568.4), (105.0574, 285883.2), (109.0449, 395502.4), (121.0447, 370823.5), (122.04, 370913.7), (128.0497, 1647257.1), (129.0573, 6992866.6), (133.0524, 438326.0), (137.0153, 1012650.8), (146.0602, 286811.2), (148.0556, 1465427.1), (152.0263, 1796464.9), (155.0605, 459414.0), (162.0106, 1167857.7), (162.0716, 487289.1), (164.0261, 4770452.2), (169.0762, 2400687.7), (170.0839, 5401629.4), (173.0509, 423161.1), (174.0588, 781791.3), (178.0421, 1033802.9), (183.0607, 2800419.0), (184.0685, 3325355.8), (187.0672, 266924.0), (189.0215, 10626427.9), (189.0824, 2660010.2), (195.0794, 840779.0), (196.0683, 5321260.9), (196.0872, 302808.6), (198.0716, 430516.5), (203.037, 1111831.1), (203.0735, 747996.2), (204.0451, 263420.6), (205.053, 4982817.5), (208.0559, 12083927.7), (209.0637, 55245785.3), (210.0714, 1189922.9), (212.0636, 332326.9), (214.0777, 2208200.2), (215.0853, 2593416.321), (217.0217, 2752468.5), (220.0757, 281302.0), (221.0634, 295905.2), (222.0713, 8769681.7), (223.0793, 22341036.4), (224.0259, 1362160.8), (224.0873, 329751.9), (226.0663, 2824466.1), (227.074, 2117642.9), (229.0761, 2167734.1), (230.0482, 6651212.2), (230.0837, 1504026.7), (231.038, 1474224.6), (231.0559, 3470282.9), (232.0328, 1523138.0), (233.064, 276418.7), (236.0744, 285179.1), (236.0872, 1286934.7), (237.095, 440069.2), (238.0421, 1536597.0), (238.0664, 980217.0), (240.0821, 487804.1), (242.0172, 403086.4), (243.0919, 3435092.9), (244.0326, 53536312.9), (245.0405, 3516846.4), (249.0824, 55663762.6), (250.0903, 33136338.2), (251.0981, 937019.1), (255.0692, 4486170.6), (256.0328, 326875.7), (256.0765, 303549.2), (257.0279, 1652352.6), (257.0403, 2143188.0), (258.0482, 19219866.0), (263.0982, 4208337.8), (264.1061, 1406168.5), (265.0529, 10505315.0), (268.0322, 1966464.6), (270.1027, 6465312.4), (271.1106, 2645312.5), (272.0512, 373259.2), (273.0595, 1100045.5), (273.0824, 1545228.6), (274.0895, 1464281.8), (275.0854, 314050.5), (276.0934, 2336641.6), (279.0686, 445929.8), (282.0491, 877383.5), (283.0439, 983954.6), (284.0512, 9404983.4), (285.0591, 30860709.4), (288.0943, 294593.9), (289.0529, 6274331.2), (289.1013, 1147281.3), (290.1091, 31165990.3), (291.1168, 254513911.7), (297.0587, 3229366.9), (298.0665, 309316.8), (299.0748, 3298646.1), (304.0636, 323969.0), (306.0794, 4212061.8), (307.0436, 444802.3), (309.0591, 19918938.4), (311.0621, 3883605.3), (325.0779, 9183809.2), (326.0857, 47491595.8)]"
4,eawag_0404,1668,CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,[M + H]+,Unknown (LCMS),P,75.0,,326.0855,"[(54.034, 388347.9), (55.0418, 462491.2), (68.0495, 363183.8), (91.0544, 240508.6), (95.0604, 4152816.2), (102.0465, 6731410.1), (105.0575, 842327.8), (108.056, 296890.4), (109.0449, 466151.8), (113.0398, 450221.4), (115.0543, 1653687.7), (121.0448, 2652400.4), (122.0402, 800283.1), (123.0354, 865682.3), (127.0418, 474304.9), (128.0496, 6944488.7), (129.0574, 19934294.4), (133.0524, 2963039.0), (136.0079, 213228.7), (137.0154, 4998249.2), (138.0107, 928431.7), (139.006, 356496.3), (140.0495, 328454.1), (142.0654, 960730.8), (143.0731, 486847.5), (144.0444, 276729.3), (146.0402, 1641586.5), (146.0601, 2425398.7), (147.0481, 2215157.7), (148.0559, 2926340.4), (151.0427, 292684.3), (152.0263, 4255877.9), (153.045, 1213393.7), (154.0528, 699230.8), (155.0605, 2569669.1), (160.0559, 843920.7), (160.0759, 300262.1), (162.0107, 5195799.0), (162.0353, 378920.8), (162.0715, 1043388.5), (163.0058, 3153639.9), (163.0182, 2147484.1), (164.0009, 838899.0), (164.0263, 6286312.2), (165.0701, 295204.0), (168.0574, 321958.9), (168.0685, 853263.3), (169.0762, 2663288.0), (170.0839, 6392509.9), (171.0555, 396968.1), (173.051, 1748072.7), (174.059, 1575721.8), (176.0265, 453248.5), (177.0214, 1293579.4), (177.0574, 2192143.0), (178.0057, 236655.2), (178.0422, 1513512.1), (179.0377, 316191.1), (180.0212, 1604117.4), (180.057, 971478.5), (181.0163, 304109.7), (181.0443, 337293.3), (182.0529, 2128249.0), (183.0606, 14448489.5), (184.0685, 5232118.2), (185.0716, 266955.7), (186.0477, 2570377.9), (187.0669, 471707.9), (189.0215, 19298640.4), (189.0827, 1772996.3), (194.0523, 210786.9), (195.0796, 561713.6), (196.0684, 10750645.7), (196.0872, 1645509.7), (198.0717, 1509629.4), (200.0631, 469738.8), (201.0572, 817362.7), (202.0654, 1826719.9), (203.0373, 1340374.4), (203.0732, 3901240.7), (204.0451, 401397.5), (204.0809, 1372505.6), (205.0531, 2219338.4), (208.0559, 16401932.1), (209.0637, 74831299.3), (210.0713, 3221571.1), (211.0795, 1172504.6), (212.0638, 306378.4), (214.078, 1212324.4), (215.0857, 2663168.7), (217.0217, 6915971.3), (220.0761, 1557868.8), (221.0637, 1282992.4), (222.0716, 30141791.4), (223.0794, 49764417.6), (224.0263, 2929338.4), (224.0869, 2186908.8), (226.0664, 6532168.2), (227.0742, 5120077.2), (228.0686, 286035.4), (229.0763, 6707028.1), (230.0483, 2438895.6), (230.0842, 3532139.1), (231.0377, 359282.2), (231.0559, 3801884.1), (231.0916, 1609149.8), (232.0324, 1030100.9), (232.0558, 433164.9), (233.0635, 1711222.8), (234.0712, 418971.8), (235.0793, 1044822.8), (236.0748, 1191476.7), (236.0873, 1709228.7), (237.0824, 1064881.0), (237.0953, 2648188.2), (238.0417, 1729816.0), (238.0665, 2088537.8), (240.0824, 825713.2), (241.0216, 1226882.3), (242.0173, 999638.2), (242.0838, 1064508.4), (243.092, 5324095.8), (244.0327, 13439248.1), (245.0405, 3660034.7), (246.0706, 299120.0), (247.0671, 450449.6), (248.0745, 454034.5), (248.0863, 356323.3), (249.0825, 83961925.1), (250.0903, 26319460.4), (251.0981, 1714172.7), (253.0764, 1044182.7), (255.0692, 18221136.8), (256.0324, 1218532.9), (256.0763, 366799.8), (256.0876, 451937.1), (257.0279, 3432639.6), (257.0406, 2763056.1), (258.0483, 18733078.2), (259.0432, 310186.5), (260.0273, 201069.1), (261.0825, 1231320.7), (262.0903, 377419.1), (263.0983, 4366438.9), (264.1062, 1591304.6), (265.053, 8604921.8), (268.0328, 1500789.5), (269.0402, 368310.9), (270.0353, 348259.5), (270.1027, 4849876.5), (271.0431, 762647.8), (271.1101, 2243140.8), (272.0523, 460383.2), (273.0594, 859395.2), (273.0826, 3006649.8), (274.0901, 1747617.5), (275.0858, 415230.3), (276.0936, 5433447.7), (279.0687, 309941.6), (282.0484, 1075102.9), (283.0439, 3893654.3), (284.0514, 10837812.0), (285.0591, 9593116.2), (288.0939, 1446405.6), (289.0303, 754666.3), (289.053, 15057643.9), (289.1007, 1182912.0), (290.1089, 11751405.4), (291.1168, 88678424.1), (297.0592, 1840290.6), (298.0677, 270326.8), (299.0746, 1025438.3), (304.0633, 433786.8), (306.0796, 1165487.5), (307.0434, 4518008.8), (309.0592, 8960289.2), (310.0528, 380285.1), (311.0623, 2818250.1), (325.0777, 5237423.4), (326.0858, 3085934.5)]"
5,eawag_0404,1668,CC1=NC=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4F,[M + H]+,Unknown (LCMS),P,90.0,,326.0855,"[(54.034, 902648.7), (55.0418, 821613.7), (68.0496, 861077.6), (75.023, 2862452.665), (91.0541, 1553966.5), (95.0492, 904972.3013), (95.0605, 3026301.2), (102.0465, 14909040.8), (105.0574, 812922.5), (108.0556, 187386.7), (109.0448, 1153777.6), (113.0398, 2145745.8), (115.0543, 2045866.1), (119.0492, 2693857.434), (120.037, 1560673.793), (121.0449, 3657543.7), (122.04, 2140291.1), (122.9996, 900356.3014), (123.0353, 1902838.6), (127.0417, 3555103.5), (128.0496, 12730024.3), (129.0103, 1524130.685), (129.0448, 3255712.134), (129.0573, 18840252.9), (133.0448, 290596.9), (133.0523, 4100651.4), (134.0401, 840204.6343), (136.0078, 321391.6), (137.0154, 5442405.5), (138.0106, 412048.8), (139.0057, 1745678.7), (140.0496, 986462.2), (142.0654, 1176207.6), (143.0731, 806222.3), (144.0448, 1025425.1), (146.0401, 2862884.1), (146.0602, 3269982.2), (147.048, 3247871.0), (148.0558, 2133268.2), (151.0427, 470680.5), (152.0261, 2956181.8), (153.0449, 2122805.8), (154.0054, 758797.2129), (154.0399, 893355.1054), (154.0527, 956382.3), (155.0603, 3101931.5), (158.0529, 857429.3251), (160.0558, 447135.4), (161.0472, 1041118.607), (162.0106, 6646999.7), (162.0348, 349330.4), (163.0058, 7104952.3), (163.0183, 4130015.6), (163.0543, 823901.8435), (164.0011, 2380482.7), (164.0261, 3430374.1), (164.0508, 737618.0086), (164.0622, 1116932.548), (165.0698, 381840.2), (168.0573, 773232.2), (168.068, 1586791.0), (169.0761, 1910677.4), (170.0525, 850217.0218), (170.0839, 2551464.9), (171.0552, 873274.4), (173.0509, 1651841.1), (174.059, 1010018.8), (176.0266, 383798.3), (176.0623, 793793.1417), (177.0214, 1869151.1), (177.0574, 3201015.7), (178.0057, 1251583.1), (178.042, 994990.6), (179.0379, 554884.1), (180.0212, 2799848.9), (180.057, 2038212.5), (181.0167, 1108182.6), (181.0446, 1621269.7), (182.0528, 6760227.8), (183.0606, 23856369.8), (184.0686, 2693487.7), (185.0711, 397393.4), (186.0477, 8089948.3), (187.0669, 402646.5), (189.0215, 13042641.1), (190.0653, 1096398.017), (193.0651, 1312855.131), (194.0526, 357716.0), (195.0793, 435677.1), (196.0684, 12890855.2), (196.0872, 1392409.4), (198.0718, 1061659.3), (200.0631, 1973482.5), (201.0575, 3466102.8), (202.0651, 5002021.0), (203.0373, 1169049.2), (203.0729, 9718439.6), (204.0809, 2450270.6), (205.0531, 412224.7), (208.0558, 22078032.8), (209.0637, 44111615.4), (210.0715, 2972762.0), (211.0791, 272356.7), (214.0427, 772800.6294), (214.0774, 311518.5), (215.0859, 1664951.2), (217.0216, 7856451.0), (220.076, 4181729.6), (221.0633, 3183905.6), (222.0715, 62356868.5), (223.0793, 29872950.1), (224.0263, 2365232.2), (224.0871, 2060651.6), (226.0665, 4254964.0), (227.0742, 2755780.8), (228.0679, 1647599.3), (229.0763, 10671039.0), (230.0487, 793974.2), (230.0834, 2112483.7), (231.0557, 1113555.2), (231.0918, 1632876.7), (232.0319, 374550.9), (232.0558, 2130649.4), (233.0638, 1965337.9), (234.0718, 1101216.3), (235.0791, 1390163.9), (236.0746, 1594610.8), (236.0874, 1540731.6), (237.0833, 643221.8), (237.0951, 2356895.9), (238.0423, 1505011.7), (238.0666, 1226404.5), (240.0823, 1172966.6), (241.0215, 1256885.7), (242.017, 1286221.6), (242.084, 2288612.4), (243.025, 775125.1683), (243.0919, 4433020.5), (244.0326, 2144140.0), (245.0406, 1726507.5), (246.0719, 784311.7), (247.0663, 1067699.4), (248.0749, 363973.1), (248.087, 350914.7), (249.0824, 69691085.7), (250.0902, 8513850.4), (251.0974, 550266.1), (253.0763, 3827628.7), (255.0691, 13436794.0), (256.0322, 1586348.1), (256.0869, 1025880.2), (257.0279, 3233273.0), (257.0405, 2069764.5), (258.0482, 8900211.7), (259.0436, 330500.7), (260.0273, 199841.7), (261.0826, 1166080.6), (262.0906, 735288.0), (263.0985, 2222414.1), (265.0529, 3496733.9), (268.0322, 1178338.8), (269.0399, 300527.8), (270.0353, 253719.8), (270.1027, 3532245.8), (271.0429, 451566.4), (271.1102, 353763.8), (273.0825, 2814885.7), (274.0901, 253318.7), (275.0853, 284902.8), (276.0933, 2634337.3), (282.0474, 258648.8), (283.0435, 5790894.6), (284.0515, 3044516.8), (285.0589, 1647115.4), (288.0935, 1073162.9), (289.0298, 1380726.2), (289.0528, 14569118.3), (290.1087, 3395721.1), (291.1168, 9867662.3), (297.0596, 790836.3), (304.0641, 446899.6), (307.0434, 5586784.1), (309.0598, 1885352.1), (310.0536, 349020.7), (311.0622, 256844.7), (325.0777, 435085.1)]"
135,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,35.0,,308.0507,"[(111.0265, 38954.5), (125.0152, 36598.6), (125.0419, 27072.9), (152.0262, 319892.1), (169.0051, 84960.7), (170.0368, 404725.8), (198.0319, 5901277.2), (262.0452, 46820.1)]"
136,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,15.0,,308.0507,"[(152.0264, 38822.3), (169.0045, 19843.5), (170.0369, 32756.0), (198.0316, 263459.0), (308.051, 3189095.8), (310.0536, 6425.0)]"
137,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,30.0,,308.0507,"[(111.0261, 19137.1), (125.0153, 67333.9), (140.0259, 13185.6), (141.0101, 15126.0), (152.0263, 496239.3), (169.0052, 146645.4), (170.0368, 411249.8), (198.0318, 1932971.8), (262.0454, 9914.9), (308.0508, 511483.3)]"
138,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,45.0,,308.0507,"[(77.0388, 6181.8), (111.0263, 18492.5), (113.0153, 21839.3), (125.0154, 321824.9), (140.0264, 44572.9), (140.053, 5954.3), (141.0102, 163336.0), (152.0264, 738220.7), (169.0053, 630458.5), (170.0369, 405363.4), (198.0317, 790462.4), (262.0452, 5555.9), (308.05, 8447.7)]"
139,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,60.0,,308.0507,"[(77.0386, 26075.2), (105.0452, 5603.7), (111.0263, 15461.4), (113.0154, 107510.7), (125.0155, 414813.4), (140.0263, 94826.4), (141.0104, 471977.3), (152.0264, 438012.4), (169.0054, 817959.6), (170.0369, 164499.9), (198.032, 81033.9)]"
140,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,75.0,,308.0507,"[(53.0385, 5338.8), (77.0387, 96107.3), (95.0493, 10877.0), (105.0332, 4652.9), (105.0449, 24902.0), (111.0264, 7852.5), (113.0154, 329138.0), (125.0154, 420783.8), (134.0364, 19720.9), (140.0262, 99069.3), (141.0103, 598113.8), (152.0263, 118781.4), (169.0052, 350144.4), (170.0369, 29176.5)]"
141,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,90.0,,308.0507,"[(53.0386, 12409.0), (77.0387, 236055.4), (89.0389, 4971.0), (95.0492, 28157.6), (105.0336, 6273.0), (105.0448, 72589.5), (111.0266, 8201.2), (113.0154, 354164.9), (117.0571, 10364.6), (125.0155, 335197.4), (134.0364, 26180.4), (140.0263, 63906.8), (141.0103, 360033.0), (152.0263, 24890.4), (169.0053, 70670.8)]"
142,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,15.0,,308.0507,"[(152.0261, 17077.4), (169.0044, 6419.8), (170.0369, 13287.9), (198.0315, 105040.7), (308.0511, 1301222.7)]"
143,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,30.0,,308.0507,"[(111.0262, 7469.6), (125.0154, 30003.4), (140.0261, 8685.2), (140.053, 2731.7), (141.0104, 12379.2), (152.0262, 213232.7), (169.0051, 56950.9), (170.0368, 168085.0), (198.0318, 818203.0), (262.0447, 2897.5), (308.0507, 208316.5)]"
144,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,45.0,,308.0507,"[(111.0262, 6484.7), (113.0155, 6543.5), (125.0153, 142433.9), (140.0263, 20974.2), (140.0527, 3113.7), (141.0103, 68807.3), (152.0263, 307241.5), (169.0052, 266134.3), (170.0368, 174685.9), (198.0317, 342710.7), (262.0461, 2290.8)]"
145,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,60.0,,308.0507,"[(77.0386, 8567.0), (105.0447, 2103.9), (111.0264, 3775.1), (113.0154, 44417.6), (125.0154, 175144.5), (134.0363, 2779.6), (140.0263, 38381.5), (141.0103, 182756.2), (152.0263, 164979.6), (169.0052, 352422.7), (170.0368, 68773.4), (198.0315, 31970.1)]"
146,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,75.0,,308.0507,"[(77.0387, 36839.0), (105.0448, 12456.6), (111.0266, 3954.4), (113.0153, 125482.1), (125.0153, 167073.1), (134.0363, 7389.2), (140.0263, 39434.7), (141.0103, 237150.8), (152.0262, 47608.6), (169.0051, 136334.5), (170.0369, 9857.3)]"
147,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,90.0,,308.0507,"[(53.0386, 4174.2), (77.0387, 87735.4), (89.0386, 2176.8), (95.0492, 12891.8), (105.0336, 2162.7), (105.0448, 26000.5), (111.0263, 1485.5), (113.0153, 146205.9), (117.0572, 1772.4), (125.0153, 144875.3), (134.0363, 9948.8), (140.0262, 24401.3), (141.0103, 138023.5), (152.0264, 12098.3), (169.0052, 26632.4)]"
148,eawag_0335,1680,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,[M + H]+,Unknown (LCMS),P,35.0,,308.0507,"[(111.0264, 3463.0), (125.0153, 3359.1), (125.0419, 3499.8), (152.0262, 37977.3), (169.0051, 9422.3), (170.0368, 45961.6), (198.0317, 885832.2), (262.0452, 4138.4), (310.0532, 1372.5)]"
200,eawag_0501,1687,C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,[M + H]+,Unknown (LCMS),P,15.0,,321.0192,"[(138.0103, 621477.9), (229.0527, 1712244.1), (263.0138, 653583.3), (265.0296, 1037267.1), (275.0138, 36386135.7), (303.0087, 129915190.3), (321.0192, 523009167.9)]"
201,eawag_0501,1687,C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,[M + H]+,Unknown (LCMS),P,30.0,,321.0192,"[(128.026, 2472454.5), (138.0105, 2784645.7), (156.0211, 1483568.7), (163.0055, 1050797.0), (166.0053, 3595698.5), (229.0528, 28897934.7), (250.0186, 3282531.3), (265.0295, 20621531.4), (275.0137, 389375515.0), (275.9978, 2515876.8), (285.043, 624035.6), (292.0164, 1616483.7), (303.0086, 211720050.2), (321.0191, 67536629.7)]"
202,eawag_0501,1687,C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,[M + H]+,Unknown (LCMS),P,45.0,,321.0192,"[(93.0572, 3561780.9), (128.026, 12431869.4), (130.04, 674218.5), (138.0105, 22417958.5), (153.0214, 2783907.3), (156.0211, 2262297.0), (163.0057, 19048243.9), (166.0054, 5219671.0), (177.0567, 632920.3), (181.0161, 995292.9), (194.0839, 3261189.0), (205.076, 1799653.1), (213.0345, 623747.7), (214.042, 1435625.8), (229.0528, 159442951.1), (239.0371, 4061963.0), (241.0289, 2536512.8), (248.003, 747366.2), (250.0186, 2306676.8), (257.0475, 2907063.9), (263.014, 1571805.8), (265.0295, 15498847.0), (275.0137, 462671680.6), (275.9977, 1671742.7), (285.043, 749585.8), (291.0087, 3941325.0), (292.0164, 2364326.0), (303.0086, 40291088.4), (321.0199, 1025185.5)]"
203,eawag_0501,1687,C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,[M + H]+,Unknown (LCMS),P,60.0,,321.0192,"[(93.0572, 8272368.4), (118.0525, 846495.8), (120.0443, 683108.2), (128.026, 14579023.6), (129.01, 568604.6), (130.0399, 2398664.4), (138.0104, 45086449.6), (153.0214, 5253501.2), (156.0211, 1365818.6), (163.0057, 47897710.7), (164.0008, 1464131.6), (166.0053, 5046256.3), (177.0567, 1350657.8), (181.0163, 3478598.3), (193.0758, 620253.5), (194.0839, 15049379.5), (204.0678, 1049654.7), (205.0761, 5463889.8), (206.0601, 627665.9), (213.034, 727360.9), (214.0417, 1635181.2), (221.0708, 639550.6), (229.0527, 202174723.1), (230.0367, 515626.5), (239.0369, 15020709.7), (240.0448, 808948.1), (241.0288, 2697575.9), (248.0025, 1725705.6), (250.0185, 1441262.9), (255.0326, 577074.7), (257.0476, 3521112.1), (263.0137, 2905954.0), (265.0295, 4718176.1), (272.9984, 659208.8), (275.0137, 347745330.4), (275.9977, 870811.4), (291.0087, 4666178.1), (292.017, 599547.7), (303.0086, 8795530.7)]"
204,eawag_0501,1687,C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,[M + H]+,Unknown (LCMS),P,75.0,,321.0192,"[(65.0386, 209424.2), (66.0464, 640128.8), (75.0228, 1365146.8), (76.0181, 173738.2), (77.0384, 376069.6), (78.0338, 267173.8), (86.9995, 185299.3), (90.0339, 680520.1), (92.0494, 825220.7), (93.0572, 20563909.8), (95.049, 929867.8), (98.9997, 266249.7), (100.0181, 819927.8), (102.0336, 1786714.4), (105.0447, 209476.7), (110.9994, 277412.8), (113.0151, 257308.0), (117.0446, 899442.2), (118.0524, 3149004.0), (120.0443, 4305341.7), (126.0103, 1669164.9), (127.0179, 248929.4), (128.0261, 11839756.3), (129.01, 2722688.6), (130.0399, 13366732.3), (135.9947, 871259.2), (138.0104, 66986880.5), (139.0057, 7969869.0), (145.0509, 801239.6), (151.0059, 702021.1), (152.0137, 636813.1), (153.0214, 6469391.8), (154.0054, 1627489.6), (156.021, 875015.0), (163.0057, 79056747.7), (164.0009, 9611351.8), (166.0053, 3521949.8), (166.0651, 2350816.1), (167.0728, 1403981.9), (177.0572, 5738195.2), (178.065, 556686.1), (179.0006, 778961.7), (181.0163, 7236326.8), (186.023, 1181014.3), (192.0683, 515220.2), (193.0761, 3981988.6), (194.0838, 70111172.3), (195.092, 625064.4), (203.0601, 757665.7), (204.0682, 3317752.8), (205.0761, 15644836.0), (206.0597, 1217804.0), (212.0259, 646763.2), (213.0337, 2605566.4), (214.042, 1254627.7), (221.0708, 1763210.5), (228.0447, 1114047.8), (229.0527, 171812899.9), (230.0362, 542713.7), (239.037, 36702769.0), (240.0449, 2013803.6), (241.0288, 2109262.5), (248.003, 2562757.6), (255.032, 718739.9), (257.0477, 2596753.2), (263.0137, 7101490.0), (272.9978, 1750800.2), (275.0137, 157709071.1), (275.9974, 226758.8), (291.0086, 4755959.0), (303.0082, 680550.4)]"
205,eawag_0501,1687,C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,[M + H]+,Unknown (LCMS),P,90.0,,321.0192,"[(51.023, 160573.0), (65.0386, 624124.7), (66.0464, 2248238.5), (74.015, 285062.0), (75.0228, 3857952.3), (76.0181, 917113.8), (77.0385, 803342.2), (78.0338, 778946.7), (86.9996, 700991.7), (90.0338, 1711515.0), (92.0494, 1720358.1), (93.0572, 27722305.2), (95.0491, 1687608.2), (98.9996, 1259492.5), (100.0181, 3360901.5), (102.0337, 5303436.3), (105.0448, 702923.8), (110.9995, 1055269.8), (111.044, 164543.4), (117.0447, 1442420.0), (118.0524, 7275878.6), (120.0443, 9932577.1), (126.0105, 3564772.8), (128.026, 5609591.9), (129.0101, 7349658.0), (130.04, 28025480.0), (135.9948, 2929158.5), (138.0104, 53975454.1), (139.0057, 15690166.2), (145.0508, 962575.2), (151.0057, 2155183.2), (152.0135, 841889.6), (153.0213, 3501875.4), (154.0054, 3076084.7), (155.0351, 734808.2), (156.0211, 217326.9), (163.0057, 65282352.1), (164.0009, 24439216.6), (166.0052, 1326247.2), (166.0651, 4234804.5), (167.0728, 4810438.5), (168.0682, 1956502.3), (176.0493, 278578.4), (177.0572, 17053949.1), (178.065, 2027591.8), (179.0007, 1464681.1), (181.0162, 5421599.3), (183.0553, 583347.3), (186.0232, 2991239.9), (192.0685, 1492892.9), (193.0761, 15542101.0), (194.0838, 111881109.0), (195.0917, 660065.4), (203.0601, 1437695.6), (204.0683, 5079251.9), (205.0761, 17664223.1), (206.0599, 1515831.0), (212.0263, 1260610.2), (213.0339, 3892219.9), (214.0416, 1216844.0), (221.0708, 1520889.1), (228.045, 3886549.6), (229.0527, 75076803.6), (230.037, 969171.7), (239.037, 39854912.7), (240.0448, 1670791.6), (241.0288, 592849.1), (248.0026, 2295873.9), (255.0324, 1049971.1), (257.0476, 1321444.8), (263.0137, 7099440.9), (272.9977, 1741552.3), (275.0137, 43696159.1), (291.0087, 2196800.4)]"
363,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,15.0,,287.131,"[(85.076, 1290907.6), (165.0691, 1526910.5), (201.0466, 332221696.0), (287.1311, 24064198.0)]"
364,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,30.0,,287.131,"[(85.076, 762495.8), (165.0697, 2846604.8), (166.0778, 4469924.5), (193.0765, 504625.3), (201.0465, 344626784.0)]"
365,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,45.0,,287.131,"[(85.076, 525051.9), (165.07, 24382978.0), (166.0778, 77337912.0), (183.0805, 4863279.0), (193.0762, 7303409.0), (199.0308, 627339.8), (201.0466, 249252464.0)]"
366,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,60.0,,287.131,"[(85.076, 272590.3), (141.0702, 221372.7), (163.0539, 255867.7), (165.07, 69870704.0), (166.0777, 202479040.0), (183.0805, 6525949.0), (193.0762, 10071633.0), (199.031, 2466042.2), (201.0466, 83730520.0)]"
367,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,75.0,,287.131,"[(56.0495, 207367.4), (63.0228, 185105.0), (115.054, 280301.6), (139.0541, 211167.5), (164.0621, 636739.6), (165.07, 130346464.0), (166.0777, 182948416.0), (183.0805, 2118778.0), (193.0761, 3360891.0), (199.031, 3493972.2), (201.0466, 11906138.0)]"
368,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,90.0,,287.131,"[(63.0228, 233692.5), (98.9996, 556077.1), (115.0542, 1118339.8), (139.0543, 790783.2), (152.0622, 237796.2), (163.0537, 472341.7), (164.0621, 2708838.0), (165.07, 219878912.0), (166.0777, 98483000.0), (168.0569, 775117.2), (183.081, 372372.1), (186.023, 225046.2), (193.0761, 655935.6), (196.0517, 298457.5), (199.031, 4386501.5), (201.0466, 1188437.2)]"
369,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,120.0,,287.131,"[(63.0228, 691574.8), (65.0386, 1584229.9), (72.9839, 1010037.8), (89.0386, 666982.1), (91.0542, 383492.6), (98.9996, 2237571.0), (114.0465, 320723.3), (115.0543, 7391138.5), (125.0153, 269432.1), (126.0465, 297303.0), (136.0073, 377873.1), (139.0543, 6660561.0), (140.0619, 470857.4), (149.0155, 1610149.4), (152.0618, 452705.2), (162.0229, 286817.7), (163.0544, 5327391.5), (164.0622, 12682348.0), (165.0699, 250025584.0), (166.0778, 7761451.0), (168.057, 4524970.5), (196.0519, 1495363.4), (199.0311, 2472911.2)]"
370,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,150.0,,287.131,"[(53.0022, 196844.9), (62.0151, 626862.0), (63.0229, 3327515.0), (65.0386, 2578732.5), (72.984, 3408727.0), (74.015, 183818.2), (75.0229, 544460.7), (76.0307, 162583.1), (86.0151, 266737.4), (87.0229, 944800.2), (88.0308, 406899.2), (89.0386, 3810334.0), (90.0465, 348777.3), (91.0543, 1565180.5), (98.9996, 2786760.5), (102.0464, 497949.8), (113.0386, 1717332.4), (114.0465, 918519.7), (115.0543, 25286918.0), (118.0414, 171292.8), (122.9996, 337900.0), (125.0154, 292944.8), (126.0465, 1546264.2), (127.0543, 251280.2), (128.0621, 209804.6), (132.0571, 518410.7), (136.0075, 498422.0), (137.0386, 358531.5), (138.0464, 555312.9), (139.0543, 22020860.0), (140.0621, 683760.4), (149.0154, 1558570.4), (150.0464, 665865.4), (152.0618, 327684.9), (155.0606, 202121.0), (162.0464, 432291.8), (163.0544, 22980206.0), (164.0622, 28106022.0), (165.07, 156928592.0), (166.0778, 247134.1), (168.057, 10676297.0), (169.0646, 508275.3), (196.052, 3644817.5), (199.0311, 511621.9)]"
371,eawag_0646,1705,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,180.0,,287.131,"[(50.0151, 314506.4), (51.023, 218810.3), (53.0022, 329597.5), (61.0073, 694023.8), (62.0151, 2690894.0), (63.023, 9900294.0), (65.0386, 4804881.5), (72.984, 4762474.0), (74.0151, 1074723.8), (75.0229, 1575811.9), (76.0307, 576943.3), (77.0386, 199405.6), (78.0465, 81962.5), (85.0073, 88630.7), (86.0151, 1643826.5), (87.023, 3073303.5), (88.0308, 1037459.0), (89.0386, 11789879.0), (90.0465, 332749.8), (91.0543, 2432666.2), (95.0493, 368854.8), (96.9839, 169972.9), (98.0152, 635124.6), (98.9997, 1833864.1), (101.0386, 185227.1), (102.0464, 627994.9), (105.0449, 220122.5), (113.0387, 4566956.5), (114.0465, 1051470.2), (115.0543, 36300372.0), (118.0413, 89702.7), (119.0493, 49637.3), (122.9996, 316854.6), (125.0155, 76171.2), (125.0384, 91578.0), (126.0465, 2174804.5), (127.0543, 181437.6), (128.0624, 65272.0), (129.0446, 290526.5), (132.0572, 527951.4), (136.0076, 83720.7), (137.0387, 1243629.0), (138.0465, 1369843.5), (139.0543, 30116286.0), (140.0621, 536056.3), (145.0653, 70992.4), (149.0155, 516288.0), (150.0466, 1072180.9), (151.0545, 45156.4), (152.0623, 47587.9), (155.0605, 178454.3), (162.0465, 2043922.2), (163.0544, 45043968.0), (164.0622, 22635250.0), (165.07, 45053344.0), (168.0571, 8800634.0), (169.0649, 322076.7), (196.0521, 3415998.0)]"
689,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,15.0,,301.1104,"[(57.0699, 44339.8), (59.0491, 17514.5), (69.0698, 16590.8), (71.0855, 244154.2), (107.0493, 37451.7), (117.0698, 79686.5), (131.0855, 54591.7), (151.0211, 12781.0), (153.0004, 16721.3), (165.0369, 18920.0), (171.0103, 55763.2), (172.1249, 24281.9), (173.1326, 265851.6), (179.0526, 12884.6), (181.0318, 20889.6), (185.0267, 920563.6), (195.0472, 42652.3), (199.0424, 849020.6), (201.0732, 24892.5), (213.058, 308907.0), (217.053, 13977.9), (219.0839, 73583.1), (231.0687, 28032.4), (237.0944, 212766.5), (247.0789, 15826.1), (255.105, 318069.7), (265.0893, 50520.1), (269.1212, 12508.6), (273.1155, 28168.3), (283.0998, 1936546.1), (301.1105, 11586534.0)]"
690,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,30.0,,301.1104,"[(55.0542, 17663.3), (57.0334, 12354.3), (57.0699, 151691.2), (58.995, 17869.8), (59.0492, 28127.8), (67.0542, 13136.1), (69.0699, 79359.0), (71.0855, 647379.6), (77.0384, 15441.5), (79.0542, 6005.3), (81.0699, 55786.7), (83.0855, 25912.7), (91.0542, 53591.5), (95.0856, 7606.5), (97.0648, 37954.6), (97.1012, 6843.0), (99.0805, 7580.1), (103.0542, 20528.7), (104.0618, 50295.8), (105.0698, 32639.1), (107.0491, 107872.9), (115.0542, 7103.2), (116.062, 24512.8), (117.0699, 423632.0), (118.0776, 25439.4), (119.0857, 5813.6), (121.0648, 7721.3), (123.0262, 42635.4), (129.0696, 5729.3), (130.0778, 36255.8), (131.0856, 429512.9), (132.0569, 27008.9), (132.0934, 6532.8), (133.0649, 16073.5), (135.0263, 92963.8), (137.0056, 36201.0), (139.0213, 100582.9), (141.07, 7394.2), (143.0858, 17505.5), (145.1011, 5860.4), (147.0261, 27571.5), (149.042, 92882.2), (151.0212, 193063.2), (153.0005, 91490.9), (155.0163, 21188.5), (157.1012, 5998.7), (159.0805, 12026.2), (159.0916, 7724.7), (161.042, 24947.5), (163.0212, 51117.9), (163.0576, 20318.9), (165.0369, 74124.0), (167.0161, 104589.1), (167.0852, 6319.1), (168.0935, 71378.9), (169.0319, 8094.8), (169.1015, 6989.7), (170.1089, 27369.1), (171.0111, 1330017.6), (172.0345, 11055.1), (172.1247, 106097.2), (173.1325, 436812.7), (174.1405, 15707.5), (175.0579, 8115.1), (177.0372, 22737.8), (177.0733, 48690.8), (179.0525, 52014.4), (181.0317, 179715.2), (183.1168, 21612.3), (184.1247, 41385.6), (185.0267, 5054653.0), (186.0498, 27312.9), (187.0576, 24328.4), (191.144, 9515.6), (193.0677, 23062.2), (195.0475, 463370.5), (197.0267, 49079.3), (199.0424, 2707817.2), (201.0732, 149458.4), (201.1387, 36409.8), (203.0373, 91249.8), (211.0576, 13355.8), (213.058, 948275.4), (217.0529, 69629.5), (219.0839, 195483.5), (229.0683, 7144.2), (231.0686, 96506.0), (237.0944, 200753.6), (247.0788, 64657.4), (255.105, 292693.7), (265.089, 67785.4), (273.1153, 35124.3), (283.0999, 359955.4), (301.1105, 979622.1)]"
691,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,45.0,,301.1104,"[(50.0149, 4882.1), (51.0228, 5516.6), (53.0021, 14269.8), (55.0178, 13667.0), (55.0543, 41888.6), (57.0699, 161595.4), (58.995, 17165.2), (59.0491, 29357.6), (63.0226, 5135.2), (67.0543, 28894.6), (69.0699, 61660.4), (71.0855, 388095.8), (77.0384, 20732.0), (79.0542, 60559.8), (81.0699, 60489.4), (83.0491, 5424.6), (83.0855, 20267.9), (89.0384, 6930.9), (90.0463, 13353.3), (91.0542, 152940.8), (93.07, 35006.6), (95.0491, 6872.9), (95.0855, 7578.2), (97.0647, 27868.0), (103.0542, 199135.2), (104.062, 704608.8), (105.0699, 113642.5), (107.0491, 575713.7), (109.0107, 39320.5), (109.065, 4869.6), (111.0263, 118287.6), (115.0541, 21981.6), (116.0621, 106516.1), (117.0699, 531533.6), (118.0777, 194736.7), (119.0855, 17221.0), (121.0648, 135786.9), (123.0264, 39649.4), (125.0057, 16234.2), (128.0621, 5353.0), (129.0699, 27663.5), (130.0778, 131361.4), (131.0604, 71207.2), (131.0856, 631153.8), (132.057, 76244.9), (132.0934, 60959.8), (133.0649, 59435.1), (133.1011, 4760.8), (134.0184, 26911.0), (135.0263, 156401.6), (135.0806, 13027.9), (137.0056, 61904.6), (139.0212, 174704.2), (141.0698, 19867.4), (142.0779, 22589.3), (143.0855, 79859.7), (144.057, 4987.1), (144.0932, 12589.2), (145.0649, 16419.9), (145.0761, 25704.5), (145.1011, 29594.9), (146.0728, 21193.4), (147.0264, 30682.3), (149.042, 172922.1), (149.0961, 30692.8), (151.0213, 230189.9), (153.0004, 50259.4), (153.0703, 7580.0), (154.0777, 14850.2), (155.0161, 7387.1), (155.0856, 27917.8), (157.1011, 25984.6), (159.0805, 21817.1), (159.0917, 69756.5), (159.1171, 11404.7), (161.0419, 14833.8), (163.0213, 58500.7), (163.0576, 4393.3), (165.037, 49635.0), (167.0162, 474741.0), (168.0934, 85375.2), (169.1011, 4860.9), (170.109, 36383.3), (171.0111, 4236364.0), (172.0341, 21091.7), (172.1251, 23373.7), (173.042, 19248.0), (173.1326, 54909.5), (175.0574, 6944.8), (177.0369, 29090.1), (179.0523, 18768.7), (181.0318, 110698.4), (182.1089, 4975.9), (183.1171, 14190.9), (184.1247, 18327.8), (185.0268, 3931979.5), (186.0498, 57665.8), (191.1431, 13852.0), (195.0475, 152914.6), (197.0266, 23085.8), (199.0424, 500309.2), (201.0733, 39874.0), (201.1385, 58187.0), (203.0372, 70124.7), (213.058, 161849.2), (217.0529, 37541.3), (219.0841, 24562.5), (231.0684, 22320.7), (247.0788, 4920.4), (255.1049, 7428.2), (283.0997, 8003.6), (301.1098, 5069.4)]"
692,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,60.0,,301.1104,"[(51.0228, 17452.2), (53.0022, 21611.3), (53.0386, 30494.7), (55.0179, 23937.0), (55.0543, 85971.0), (57.0335, 7243.6), (57.0699, 116303.0), (58.995, 5478.3), (59.0492, 29457.1), (67.0542, 30150.2), (69.0699, 40457.4), (71.0855, 161170.4), (77.0384, 42481.0), (78.0464, 28578.0), (79.0542, 208290.5), (81.0334, 5092.1), (81.0699, 53541.5), (83.0855, 7835.6), (90.0465, 19172.7), (91.0543, 309933.7), (93.0699, 76161.5), (95.0492, 125668.0), (95.0855, 15602.3), (97.0107, 12807.5), (97.0649, 6283.1), (103.0543, 724174.1), (104.0621, 2203990.5), (105.0448, 61284.8), (105.0699, 204952.4), (107.0492, 2034398.5), (109.0107, 58746.2), (111.0263, 192381.9), (115.0542, 83346.3), (116.0621, 151954.1), (117.0699, 619953.0), (118.0777, 257640.1), (119.0491, 21055.6), (119.0857, 15245.0), (120.0571, 7550.4), (121.0107, 18455.8), (121.0649, 225912.4), (123.0264, 30054.8), (125.0056, 44135.0), (128.062, 17793.9), (129.0699, 87358.3), (130.0778, 111565.8), (131.0605, 254417.8), (131.0856, 460509.8), (132.057, 51209.8), (132.0934, 35324.5), (133.0649, 59450.7), (134.0186, 72463.4), (135.0263, 121188.6), (135.0805, 20157.0), (137.0057, 63364.6), (139.0213, 84774.7), (141.07, 36617.1), (142.0778, 35267.9), (143.0606, 6104.5), (143.0856, 77540.6), (144.057, 13225.9), (144.0933, 7508.2), (145.0647, 15735.7), (145.076, 51910.2), (145.1013, 35106.4), (146.0727, 19108.6), (147.0263, 40816.3), (147.0805, 6059.5), (148.0341, 21079.6), (149.0421, 84763.5), (149.0963, 28971.1), (150.0136, 13400.7), (151.0213, 99985.5), (153.0004, 35979.4), (153.07, 7699.2), (154.0777, 5202.6), (155.0856, 38872.5), (157.1013, 14352.8), (159.0807, 7302.3), (159.0917, 73852.2), (159.117, 4546.0), (161.042, 12030.3), (162.0499, 4388.5), (163.0213, 30842.3), (165.0369, 19512.9), (167.0162, 395456.3), (168.0934, 41527.6), (169.1013, 6252.7), (170.1091, 6416.5), (171.0111, 3638593.8), (173.0418, 6574.9), (177.0368, 12948.5), (181.0319, 28975.6), (184.0343, 7336.2), (185.0268, 1034762.5), (186.0496, 21302.6), (195.0476, 15344.2), (197.0267, 4123.6), (199.0423, 22239.0), (201.1386, 17109.9), (203.0369, 14576.6), (213.0581, 4468.0), (217.0529, 15504.5)]"
693,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,75.0,,301.1104,"[(50.015, 5575.3), (51.0229, 22310.7), (53.0022, 23212.7), (53.0386, 164423.0), (53.9975, 4317.5), (55.0178, 38165.7), (55.0542, 107496.0), (57.0699, 84938.6), (58.9951, 3908.8), (59.0492, 21698.6), (63.0228, 4478.5), (65.0385, 20025.8), (67.0542, 36346.0), (69.0698, 24114.0), (71.0855, 47350.5), (77.0385, 111840.2), (78.0464, 170655.0), (79.0542, 604191.9), (81.0335, 19004.3), (81.0699, 42699.9), (89.0387, 4513.9), (90.0464, 18803.1), (91.0543, 607360.8), (93.0699, 57558.0), (94.0413, 14671.3), (95.0492, 589007.7), (97.0107, 24532.7), (97.065, 6673.1), (102.0464, 17405.4), (103.0543, 987709.3), (104.0621, 2459426.0), (105.0448, 301021.3), (105.0699, 178567.5), (107.0491, 2942851.8), (109.0107, 84817.8), (111.0263, 119456.0), (115.0543, 243406.4), (116.0621, 238469.8), (117.0699, 711580.2), (118.0413, 15838.3), (118.0777, 163386.7), (119.0492, 17629.7), (120.057, 14890.2), (121.0648, 143441.9), (123.0263, 24451.5), (125.0057, 35881.4), (128.062, 37879.5), (129.0699, 143148.8), (130.0778, 86105.1), (131.0492, 16739.6), (131.0604, 184175.1), (131.0856, 315769.7), (132.0571, 39554.0), (132.0937, 3751.1), (133.0649, 32259.5), (134.0185, 112467.6), (135.0263, 62324.6), (135.0803, 4739.6), (137.0056, 43246.4), (139.0211, 32323.6), (141.0698, 38930.2), (142.0777, 27243.9), (143.0855, 60110.2), (144.0571, 12931.4), (144.0935, 5206.3), (145.0648, 19584.0), (145.076, 20863.6), (145.1012, 21368.7), (146.0725, 5917.0), (147.0263, 36063.5), (147.0804, 3685.0), (148.0341, 19965.3), (148.0517, 3532.1), (149.042, 17462.0), (149.0957, 5433.2), (150.0137, 11414.9), (151.0213, 49407.1), (151.9928, 5818.1), (153.0006, 13238.7), (153.0701, 20628.4), (154.0778, 4629.7), (155.0855, 22691.3), (157.1012, 5872.6), (159.0916, 33194.8), (161.042, 5460.7), (165.0369, 5340.8), (165.0701, 4826.6), (167.0162, 75088.3), (167.0854, 20534.1), (168.0931, 3904.3), (171.0111, 1777581.1), (181.0315, 4403.9), (185.0268, 91537.3), (185.0419, 14673.9), (186.0502, 3666.7)]"
694,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,90.0,,301.1104,"[(50.0151, 23822.9), (51.0229, 45785.6), (53.0022, 24151.8), (53.0386, 332018.6), (53.9976, 3696.3), (55.0179, 73288.8), (55.0543, 95400.8), (57.0699, 38536.2), (58.995, 4509.5), (59.0492, 7035.6), (63.0229, 3701.4), (65.0386, 48283.3), (66.0464, 12753.4), (67.0543, 35906.7), (68.9793, 3729.3), (69.0698, 16184.7), (71.0855, 5503.2), (77.0385, 237057.1), (78.0464, 510127.3), (79.0542, 779894.4), (81.0335, 62775.7), (81.0699, 25620.0), (83.0491, 3163.8), (89.0386, 40240.8), (90.0464, 56302.1), (91.0543, 829924.0), (93.0699, 32090.9), (94.0413, 20601.2), (95.0492, 1356128.9), (97.0108, 27243.0), (102.0464, 37363.6), (103.0542, 954855.1), (104.0621, 1999580.2), (105.0448, 757877.2), (105.0699, 123620.8), (107.0491, 2498186.2), (109.0107, 74077.6), (109.0648, 4074.6), (111.0263, 41045.2), (115.0543, 432425.9), (116.0621, 241395.4), (117.0699, 698026.2), (118.0413, 5595.4), (118.0777, 71787.2), (119.0491, 5050.2), (119.0851, 3338.3), (120.057, 16248.0), (121.0106, 7362.4), (121.0649, 54958.4), (123.0265, 3537.2), (125.0056, 15483.4), (128.0621, 76104.6), (129.0699, 173911.7), (130.0778, 36878.5), (131.0494, 29646.6), (131.0604, 51629.9), (131.0856, 150768.4), (132.057, 13470.8), (133.0647, 17001.1), (134.0185, 104444.8), (135.0263, 21855.0), (137.0055, 13013.7), (139.0212, 4304.3), (141.0699, 40266.5), (142.078, 17293.1), (143.0606, 3577.8), (143.0857, 27929.5), (144.0939, 2976.0), (145.0647, 5458.6), (145.101, 4934.7), (147.0262, 37222.9), (148.0342, 4674.1), (151.0213, 6013.5), (151.9927, 4080.7), (152.0617, 4686.8), (153.0699, 21408.0), (154.0779, 5013.1), (155.0604, 3475.2), (155.0855, 17134.8), (159.0914, 11411.9), (165.0695, 5120.7), (167.0159, 6892.1), (167.0855, 14221.2), (171.0111, 481481.0), (171.026, 30005.8), (184.0345, 5772.8), (185.042, 14634.9)]"
695,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,120.0,,301.1104,"[(50.0151, 106817.4), (51.023, 266265.8), (53.0386, 513691.6), (53.9974, 4244.6), (55.0178, 147588.8), (55.0542, 60291.9), (57.0699, 3058.7), (63.0229, 36199.8), (64.0307, 3555.3), (65.0386, 170705.0), (66.0464, 20616.3), (67.0178, 3857.9), (67.0542, 19221.1), (68.9793, 5225.8), (75.0229, 4628.9), (77.0385, 550549.1), (78.0464, 937714.1), (79.0542, 373828.2), (81.0335, 93005.9), (81.0699, 6494.9), (89.0386, 209111.4), (90.0465, 120585.2), (91.0543, 906295.8), (94.0413, 27696.7), (95.0492, 1918952.6), (97.0107, 16766.3), (102.0464, 60508.7), (103.0542, 755013.6), (104.062, 495458.4), (105.0448, 1065840.9), (107.0491, 653953.6), (109.0106, 25268.4), (115.0543, 672532.3), (116.0621, 107720.4), (117.0699, 363814.5), (119.0492, 11875.0), (121.0105, 6088.0), (128.0621, 113358.3), (129.0699, 73323.6), (130.0776, 3535.1), (131.0492, 21835.7), (131.0855, 19721.2), (133.0648, 3903.4), (134.0185, 59005.9), (141.0699, 29988.5), (145.065, 4697.7), (147.0262, 31526.0), (152.0623, 4824.5), (153.0698, 6264.5), (155.0605, 15145.3), (165.0699, 5559.5), (171.011, 11771.3), (171.0261, 6348.8), (185.042, 4391.8)]"
696,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,150.0,,301.1104,"[(50.0151, 256099.9), (51.023, 779816.9), (52.0308, 19360.0), (53.0022, 35004.3), (53.0386, 424399.2), (55.0179, 139547.9), (55.0543, 17488.0), (62.0151, 12246.0), (63.0229, 143725.7), (64.0307, 24331.4), (65.0022, 21227.4), (65.0386, 324418.5), (66.0465, 14830.5), (67.0179, 3787.6), (67.0543, 12224.0), (68.9794, 11142.5), (74.015, 5612.6), (75.0229, 15543.4), (76.0307, 23389.4), (77.0385, 574971.5), (78.0464, 750236.1), (79.0178, 5384.4), (79.0542, 102547.3), (81.0335, 88613.0), (89.0386, 437441.9), (90.0464, 72259.5), (91.0542, 737440.8), (94.0413, 22221.8), (95.0492, 1362632.9), (102.0464, 63260.2), (103.0542, 500020.2), (104.062, 62084.8), (105.0448, 697124.8), (107.0491, 118741.5), (109.0107, 6274.9), (115.0542, 632525.4), (116.0619, 33753.5), (117.0699, 88900.0), (121.0106, 6897.2), (127.0541, 12129.1), (128.062, 99902.8), (129.07, 16302.9), (131.049, 6203.7), (134.0185, 20558.6), (141.0699, 12113.3), (145.0648, 5465.9), (147.0263, 12991.6), (152.0621, 5543.7), (155.0606, 21702.2), (165.0699, 4491.6), (184.0339, 4910.0)]"
697,eawag_0681,1739,C1=CC(=CC=C1CCCCCCCC(=O)O)S(=O)(=O)O,[M + H]+,Unknown (LCMS),P,180.0,,301.1104,"[(50.0151, 441333.3), (51.023, 1206292.2), (52.0308, 44610.5), (53.0022, 52424.5), (53.0386, 248255.6), (53.9975, 14521.9), (55.0179, 83479.3), (62.0151, 51644.9), (63.0229, 324978.2), (64.0307, 37008.5), (65.0022, 21274.6), (65.0386, 362705.1), (66.0464, 4457.2), (67.0179, 3341.7), (67.0543, 6409.3), (68.9793, 7063.8), (74.0151, 16294.9), (75.0229, 36876.9), (76.0308, 19649.2), (77.0385, 358661.9), (78.0464, 338607.3), (79.0178, 3322.6), (79.0542, 20657.7), (81.0335, 48816.4), (89.0386, 465261.5), (90.0464, 27107.3), (91.0543, 383960.2), (94.0414, 12719.5), (95.0492, 666493.2), (102.0464, 48005.9), (103.0542, 159897.1), (105.0448, 355363.9), (107.0492, 12703.1), (115.0543, 391773.2), (116.062, 6311.4), (117.07, 10724.5), (121.0107, 4463.4), (127.0543, 13952.2), (128.0621, 55753.1), (131.0491, 2727.0), (134.0182, 3279.5), (145.0648, 3180.7), (152.0621, 4214.7), (155.0602, 11440.2)]"
935,eawag_0510,1764,CC(C12CC3CC(C1)CC(C3)C2)N,[M + H]+,Unknown (LCMS),P,15.0,,180.1747,"[(55.0541, 1017339.2), (67.0539, 2526523.1), (69.0698, 1023378.2), (81.0698, 22169553.4), (93.0696, 3599906.3), (95.0854, 1986510.2), (107.0853, 5401296.2), (121.101, 3331190.7), (135.1167, 3925099.0), (163.148, 717952972.2), (180.1745, 815149047.4)]"
936,eawag_0510,1764,CC(C12CC3CC(C1)CC(C3)C2)N,[M + H]+,Unknown (LCMS),P,30.0,,180.1747,"[(67.054, 2553740.2), (69.0698, 1025388.0), (81.0698, 29454750.8), (91.0539, 866361.1), (93.0696, 4174103.7), (95.0853, 2294891.0), (107.0854, 6849154.2), (121.1011, 4704785.6), (135.1167, 4838317.3), (163.1481, 800342737.2), (180.1746, 707731836.9)]"
937,eawag_0510,1764,CC(C12CC3CC(C1)CC(C3)C2)N,[M + H]+,Unknown (LCMS),P,45.0,,180.1747,"[(55.0542, 1260754.1), (67.0541, 10159185.9), (69.0696, 1676380.0), (79.0542, 9005814.6), (81.0698, 122734094.5), (83.0854, 2654783.4), (91.0541, 1605631.0), (93.0698, 19474123.4), (95.0854, 12511069.4), (97.1012, 1843493.2), (107.0854, 42391413.9), (121.1011, 28406448.8), (135.1167, 24672672.6), (163.1481, 1070029759.6), (180.1746, 204183199.6)]"
938,eawag_0510,1764,CC(C12CC3CC(C1)CC(C3)C2)N,[M + H]+,Unknown (LCMS),P,60.0,,180.1747,"[(55.0541, 1082535.1), (57.0699, 995866.6), (67.0542, 22329348.6), (69.0697, 4375232.4), (77.0384, 975881.1), (79.0542, 19883418.6), (81.0698, 195236727.1), (83.0855, 6692170.6), (91.0541, 2840813.7), (93.0698, 41795136.5), (95.0855, 28023639.3), (97.1012, 4327830.1), (107.0855, 80437983.7), (109.1012, 1488525.5), (121.1011, 59653261.7), (135.1167, 44562233.1), (163.1481, 905765987.0), (180.1746, 74620640.8)]"
939,eawag_0510,1764,CC(C12CC3CC(C1)CC(C3)C2)N,[M + H]+,Unknown (LCMS),P,75.0,,180.1747,"[(57.0699, 1154494.1), (65.0385, 995488.9), (67.0542, 40511884.3), (69.0698, 13598712.3), (71.0854, 507423.7), (77.0384, 1803939.8), (79.0542, 57262799.3), (81.0698, 240715236.4), (83.0855, 14300707.4), (91.0541, 9249310.6), (93.0698, 91333807.1), (95.0491, 3015930.0), (95.0855, 57133421.5), (97.1012, 4755229.6), (105.0447, 1542237.6), (105.0699, 3566033.3), (107.0855, 127210233.6), (109.0647, 1119754.2), (109.1011, 3577688.3), (121.1011, 98869870.3), (135.1167, 65895073.4), (161.1323, 506700.9), (163.1481, 502367225.5), (180.1746, 11942460.3)]"
940,eawag_0510,1764,CC(C12CC3CC(C1)CC(C3)C2)N,[M + H]+,Unknown (LCMS),P,90.0,,180.1747,"[(53.0384, 327409.5), (55.0541, 248987.3), (57.0698, 2092299.9), (65.0385, 2409171.3), (67.0542, 59407711.0), (69.0698, 18344618.8), (71.0855, 317333.1), (77.0384, 4982339.6), (79.0542, 114945114.0), (81.0698, 230097169.3), (83.0855, 12593381.4), (91.0542, 25737400.2), (93.0698, 146722697.9), (95.0491, 11489909.5), (95.0855, 78130915.5), (97.1012, 5164943.8), (105.0447, 4182267.2), (105.0699, 9525372.0), (107.0855, 161256238.0), (109.0648, 2919518.2), (109.1011, 5937309.7), (119.0604, 1259051.9), (119.0854, 2071993.0), (121.1011, 102784118.2), (135.1167, 69450626.3), (161.1323, 640466.3), (163.1481, 229616668.0), (180.1744, 1485206.5)]"
1089,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,15.0,,207.1492,"[(58.0651, 817664960.0), (122.0964, 25864184.0), (207.1493, 344670400.0)]"
1090,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,30.0,,207.1492,"[(58.0651, 904553088.0), (122.0964, 26546900.0), (150.0915, 1281159.4), (207.1493, 110686576.0)]"
1091,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,45.0,,207.1492,"[(58.0651, 800116160.0), (122.0965, 21588394.0), (150.0915, 3498403.2), (207.1494, 3095485.0)]"
1092,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,60.0,,207.1492,"[(58.0651, 776898688.0), (105.0699, 2937453.0), (107.073, 2895735.8), (122.0965, 20815120.0), (123.0805, 2313884.2), (132.0808, 2847269.8), (150.0914, 4164460.5)]"
1093,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,75.0,,207.1492,"[(58.0651, 589102016.0), (79.0543, 873827.1), (105.0699, 7911107.5), (107.073, 8099261.5), (117.0573, 1491945.5), (122.0964, 12392958.0), (123.0805, 2651979.8), (132.0807, 1811965.5), (133.0762, 776181.3), (150.0914, 1358411.0)]"
1094,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,90.0,,207.1492,"[(58.0651, 407327168.0), (79.0542, 2545860.0), (103.0543, 1419641.5), (105.0699, 9262597.0), (106.0652, 1784418.2), (107.073, 13939092.0), (117.0573, 2322152.5), (122.0965, 6032569.0), (123.0804, 1691148.1), (132.081, 1025405.8)]"
1095,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,120.0,,207.1492,"[(51.0229, 313921.5), (53.0386, 1097652.0), (58.0652, 144801744.0), (65.0385, 170566.5), (67.0542, 384684.2), (77.0385, 970313.5), (79.0542, 5374675.5), (89.0386, 150938.5), (91.0542, 623360.9), (95.0493, 1979208.1), (103.0542, 2859744.0), (105.0448, 1630675.5), (105.07, 4076131.2), (106.0652, 9405869.0), (107.073, 9214034.0), (108.0569, 323889.6), (117.0574, 1662648.6), (118.0651, 239359.8), (120.081, 210581.4), (122.0965, 380314.2)]"
1096,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,150.0,,207.1492,"[(51.0229, 1755142.9), (53.0386, 1923338.8), (58.0652, 47824756.0), (65.0387, 803253.9), (67.0544, 265240.8), (77.0385, 2700232.8), (79.0542, 5120919.0), (80.0495, 273431.5), (89.0385, 1100805.6), (90.0465, 898745.0), (91.0542, 1660908.0), (95.0492, 4722966.5), (103.0544, 1607373.8), (105.0448, 2171652.2), (105.07, 1296465.0), (106.0652, 16790484.0), (107.0494, 287141.5), (107.073, 3341329.2), (108.057, 155950.2), (117.0575, 831467.6), (118.0652, 358739.4)]"
1097,eawag_0668,1779,CCNCC(=O)NC1=C(C=CC=C1C)C,[M + H]+,Unknown (LCMS),P,180.0,,207.1492,"[(50.0151, 984469.6875), (51.023, 5159153.5), (53.0386, 2702471.2), (58.0651, 14015650.0), (63.0229, 225581.6094), (64.0307, 147856.8281), (65.0386, 1759337.8), (77.0386, 3141519.2), (79.0542, 3946757.2), (80.0494, 574750.7), (81.0337, 149518.4375), (89.0386, 2546413.2), (90.0465, 1240916.6), (91.0543, 2345808.0), (95.0492, 6250749.0), (96.0443, 213942.5156), (103.0541, 716274.4), (105.0448, 3897870.2), (106.0651, 13778777.0), (107.0491, 168269.8), (107.073, 713576.0), (117.0572, 298457.9), (118.0653, 190880.4)]"
1162,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,35.0,,253.0972,"[(179.0727, 6968.8), (180.0807, 76071.1), (182.0964, 10413.9), (208.0758, 19407.6), (210.0916, 1102740.7), (236.0709, 2125237.2)]"
1163,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,15.0,,253.0972,"[(180.0807, 125354.7), (182.0972, 5083.9), (208.0759, 23315.3), (210.0915, 267932.0), (236.0707, 421460.5), (253.0975, 1345549.1)]"
1164,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,30.0,,253.0972,"[(180.0809, 516277.7), (182.0967, 53813.8), (192.08, 5470.8), (208.0759, 92238.6), (210.0916, 736856.6), (236.0708, 549689.8), (253.0973, 119341.7)]"
1165,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,45.0,,253.0972,"[(180.0809, 911374.1), (181.0887, 35558.3), (182.0965, 219384.6), (192.0806, 7747.7), (208.0759, 35290.0), (210.0915, 620878.9), (236.0705, 70276.0)]"
1166,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,60.0,,253.0972,"[(165.0698, 9506.5), (167.0734, 26625.9), (180.081, 1007150.5), (181.0887, 42377.9), (182.0967, 342008.2), (192.0802, 5860.3), (193.0895, 6964.8), (208.0759, 3307.8), (210.0916, 198269.9), (236.07, 2749.0), (253.0979, 4525.4)]"
1167,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,75.0,,253.0972,"[(165.07, 12812.7), (167.0729, 81363.2), (179.0726, 6850.0), (180.0808, 1071402.6), (181.0889, 14851.5), (182.0964, 210755.3), (192.0814, 5331.6), (193.0884, 14369.6), (210.0916, 29796.7)]"
1168,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,90.0,,253.0972,"[(152.0621, 21437.1), (153.0702, 6043.0), (165.0701, 19529.7), (167.0732, 130915.2), (179.0729, 33006.6), (180.081, 932234.8), (181.0889, 6741.3), (182.0966, 67773.9), (193.0892, 16157.4)]"
1169,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,15.0,,253.0972,"[(180.0806, 56887.4), (182.0961, 2918.5), (208.0758, 13704.1), (210.0913, 124702.6), (236.0706, 216670.6), (253.0973, 659937.2)]"
1170,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,30.0,,253.0972,"[(180.0808, 240838.3), (182.0964, 26441.0), (208.0759, 38361.7), (210.0914, 349467.8), (236.0706, 265155.1), (253.0971, 53438.5)]"
1171,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,45.0,,253.0972,"[(180.081, 426689.9), (181.0888, 14035.6), (182.0965, 103567.9), (192.0799, 2245.1), (208.0758, 14635.6), (210.0914, 260924.1), (236.0707, 35752.0)]"
1172,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,60.0,,253.0972,"[(165.0695, 2189.5), (167.0728, 9239.2), (180.0808, 470552.1), (181.0886, 20282.9), (182.0964, 151261.4), (192.0808, 2891.3), (208.0752, 4107.5), (210.0914, 93481.7)]"
1173,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,75.0,,253.0972,"[(165.0699, 7251.0), (167.073, 39540.4), (179.0731, 5525.8), (180.0809, 494466.1), (181.0884, 8917.4), (182.0964, 88252.8), (192.081, 2924.3), (193.0883, 4514.8), (210.0917, 16317.9)]"
1174,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,90.0,,253.0972,"[(152.0622, 6144.8), (153.0703, 2585.6), (165.0699, 9482.6), (167.073, 53477.6), (179.0729, 9915.4), (180.0809, 418162.4), (181.0886, 2732.5), (182.0964, 26582.0), (192.0805, 1466.0), (193.0887, 7491.4)]"
1175,eawag_0214,1786,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N,[M + H]+,Unknown (LCMS),P,35.0,,253.0972,"[(180.0808, 8726.4), (182.0962, 3631.7), (208.0759, 2022.3), (210.0914, 197494.9), (236.0708, 412745.1)]"
1354,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,35.0,,297.9718,"[(268.945, 27636.4), (280.9452, 262554.6)]"
1355,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,15.0,,297.9718,"[(216.9829, 5067.6), (232.9785, 12558.5), (268.9451, 8261.7), (280.9454, 184969.5), (297.9711, 20403.3)]"
1356,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,30.0,,297.9718,"[(204.9832, 12980.5), (216.983, 24108.5), (220.9782, 3678.5), (232.9781, 76778.8), (234.995, 5964.7), (268.9464, 8694.0), (280.9453, 106743.1), (286.9561, 6612.7)]"
1357,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,45.0,,297.9718,"[(107.9907, 3900.6), (117.045, 3915.0), (118.0522, 3497.9), (139.9899, 11805.6), (142.0059, 3899.6), (142.9591, 11096.0), (143.9669, 2827.2), (169.0159, 3762.5), (170.9543, 7357.4), (171.9617, 2815.3), (188.9646, 9960.6), (203.9514, 19769.7), (204.9834, 11884.6), (216.983, 22735.4), (220.9783, 11300.3), (232.9781, 67807.7), (234.9931, 13346.9), (252.9511, 7935.8), (280.9458, 8699.3)]"
1358,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,60.0,,297.9718,"[(90.0336, 3428.7), (98.9999, 3054.0), (107.9902, 16821.3), (117.0448, 10164.5), (118.0526, 5703.7), (123.9951, 6630.8), (125.0027, 7869.6), (126.0101, 3499.3), (131.9668, 3123.3), (139.9899, 55286.3), (141.9517, 6236.8), (142.0057, 7345.9), (142.9591, 17943.4), (152.9976, 3510.6), (155.9843, 3699.3), (157.0163, 3104.4), (158.0011, 2514.5), (169.017, 2968.4), (169.9468, 4598.9), (170.9534, 5737.0), (171.9616, 9442.0), (188.9647, 5103.5), (203.9517, 30722.0), (204.9829, 4031.4), (220.9792, 3460.0), (232.9778, 14268.0)]"
1359,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,75.0,,297.9718,"[(90.0341, 7351.9), (91.0179, 3199.8), (97.9795, 4117.7), (98.9996, 6468.9), (107.9902, 26846.5), (111.995, 3173.7), (113.9741, 5165.3), (117.0446, 8274.5), (118.0527, 8469.1), (123.9946, 9162.6), (125.0027, 17501.1), (129.0215, 2800.2), (139.9898, 75932.4), (141.9516, 4924.9), (142.0055, 10638.3), (142.9589, 13094.1), (143.9674, 3254.8), (152.0136, 3203.4), (152.9979, 4646.5), (155.9845, 4129.4), (169.0162, 2455.5), (171.9613, 9998.5)]"
1360,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,90.0,,297.9718,"[(76.0181, 2869.6), (85.9792, 7456.0), (89.0258, 4541.2), (90.0339, 13784.3), (97.9794, 4701.1), (98.9993, 7572.7), (104.9562, 3289.4), (106.9828, 6231.7), (107.9903, 38991.8), (108.9839, 5350.8), (111.995, 8921.9), (113.9741, 11776.3), (114.0108, 4204.9), (117.0448, 9276.7), (118.0529, 8397.9), (123.9951, 10733.9), (125.0025, 26175.6), (129.0211, 2286.3), (131.966, 2210.0), (139.9898, 45482.4), (142.0053, 6914.4), (142.9585, 5585.8), (143.9666, 2991.8), (171.9618, 13430.4)]"
1361,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,15.0,,297.9718,"[(204.9833, 3310.7), (216.9831, 21668.7), (232.9782, 39495.1), (268.945, 23104.0), (280.9451, 521988.7), (286.956, 10813.8), (297.9718, 64502.7)]"
1362,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,30.0,,297.9718,"[(107.9903, 1610.9), (142.9594, 2068.1), (143.0133, 2647.9), (143.9664, 1550.0), (156.0213, 4642.2), (169.0161, 2716.1), (170.9541, 2386.7), (188.9648, 9345.2), (203.9512, 5463.5), (204.9832, 29183.6), (205.9675, 2781.3), (216.9834, 60210.2), (220.9783, 14553.8), (232.9782, 203219.9), (234.994, 17338.7), (252.9503, 13875.0), (268.9452, 28319.3), (280.9452, 295541.5), (286.9559, 11907.5)]"
1363,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,45.0,,297.9718,"[(107.9903, 9862.8), (117.0448, 12955.3), (118.0526, 5463.4), (125.0024, 2215.0), (126.0105, 3398.9), (131.967, 4376.1), (139.9897, 24841.5), (141.9512, 2496.8), (142.0054, 3977.3), (142.9592, 22784.1), (143.0133, 2514.5), (143.967, 4491.5), (152.0132, 2682.3), (152.9976, 2558.1), (153.0214, 5293.1), (155.9852, 2216.5), (156.0206, 4013.1), (157.0159, 5952.4), (158.0005, 4695.6), (169.0165, 9738.7), (169.9468, 3124.1), (170.954, 14818.3), (171.962, 10534.4), (187.957, 5551.4), (188.9646, 25130.5), (203.9516, 46552.4), (204.9832, 40564.5), (205.9671, 10449.8), (216.9833, 54842.2), (220.9781, 23170.0), (232.9782, 184318.6), (234.9938, 24808.6), (252.9502, 13507.9), (280.9453, 18574.6)]"
1364,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,60.0,,297.9718,"[(90.0338, 8055.0), (91.0181, 1800.4), (91.0417, 2587.4), (97.9793, 3038.7), (98.9997, 5178.5), (104.9561, 4201.6), (107.9903, 35055.1), (108.9838, 4469.4), (111.9948, 2889.0), (113.9747, 1715.6), (114.0105, 3811.8), (117.0448, 21920.1), (118.0525, 14461.6), (123.9949, 11792.1), (125.0026, 15657.6), (126.0105, 6198.1), (130.0058, 2418.3), (131.9669, 4883.2), (139.9898, 114725.0), (141.9512, 12256.2), (142.0055, 14991.6), (142.959, 33891.1), (143.9669, 8021.7), (152.0134, 5242.2), (152.9977, 4644.9), (153.0213, 4316.3), (155.9845, 6109.7), (157.0162, 9017.2), (158.0004, 5958.5), (169.0166, 6655.9), (169.9463, 8843.7), (170.9542, 7975.2), (171.962, 20135.8), (187.9566, 4421.3), (188.9647, 10350.9), (203.9516, 61523.0), (204.9832, 9241.2), (205.9673, 3470.8), (216.9832, 6815.9), (220.9781, 6687.3), (232.9784, 24211.8), (234.9941, 3066.5)]"
1365,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,75.0,,297.9718,"[(63.023, 2474.8), (85.9792, 5372.1), (89.026, 2480.5), (90.0338, 13850.0), (91.0179, 5095.6), (91.0416, 5200.0), (97.9791, 6424.9), (98.9996, 14762.2), (104.9563, 4987.9), (107.9903, 52363.9), (108.9839, 4951.0), (111.995, 8295.0), (113.974, 8426.5), (114.0106, 7734.5), (117.0448, 20871.0), (118.0527, 13916.6), (123.9949, 21946.9), (125.0027, 36505.6), (126.0105, 2188.6), (129.0213, 4767.2), (130.0052, 3293.9), (131.9669, 4550.7), (139.9898, 157223.9), (141.9514, 13527.3), (142.0055, 20602.6), (142.9592, 19129.2), (143.9669, 5034.6), (152.0134, 7300.9), (152.9974, 9285.8), (155.0006, 4559.3), (155.9848, 6575.0), (157.0165, 3237.8), (158.0003, 3045.6), (169.0162, 5118.4), (169.9465, 4685.5), (171.9619, 21664.4), (203.9518, 11298.5)]"
1366,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,90.0,,297.9718,"[(63.0228, 3740.5), (76.0182, 6451.6), (85.9792, 13372.2), (89.026, 9422.5), (90.0338, 18368.2), (91.0178, 5878.3), (91.0418, 4096.9), (97.9792, 10767.6), (98.9995, 11994.5), (104.9561, 5550.6), (106.9824, 9149.4), (107.9903, 59839.8), (108.9839, 8565.3), (111.9948, 13915.1), (113.9741, 17725.9), (114.0104, 4585.0), (117.0448, 14265.3), (118.0525, 9777.5), (123.9948, 17476.3), (125.0027, 40843.6), (130.0051, 3681.8), (131.9669, 2058.8), (139.9897, 81587.6), (141.9515, 7614.6), (142.0054, 11872.5), (142.9588, 6465.4), (143.967, 8513.8), (152.0135, 3600.1), (152.9977, 4076.3), (155.0004, 3694.7), (155.9847, 3792.5), (171.9618, 17685.8)]"
1367,eawag_0233,1803,C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,[M + H]+,Unknown (LCMS),P,35.0,,297.9718,"[(268.9451, 218347.6), (280.9451, 1950895.2), (286.9556, 36678.0)]"
1397,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,15.0,,282.1601,"[(72.0807, 9573718.0), (211.0865, 6531391.5), (225.1019, 1239458.4), (282.1597, 655854592.0)]"
1398,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,30.0,,282.1601,"[(58.065, 619594.4), (70.065, 1647052.0), (72.0807, 117708504.0), (210.0786, 410077.7), (211.0864, 98110416.0), (225.102, 18505480.0), (239.1177, 8076080.0), (251.1177, 7499408.5), (253.1333, 458864.3), (280.1443, 7005267.0), (282.1597, 389376096.0)]"
1399,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,45.0,,282.1601,"[(56.0494, 394080.0), (58.065, 3273519.5), (70.065, 8752515.0), (72.0807, 158979552.0), (85.0758, 666899.2), (91.0541, 332444.6), (105.0698, 542741.8), (115.054, 1514541.8), (117.0699, 519732.6), (123.0551, 1308167.9), (126.0548, 4062840.8), (129.0697, 452807.1), (144.0806, 1656759.0), (146.0963, 563834.3), (147.055, 482578.1), (149.0708, 2466250.5), (151.0865, 439871.8), (158.0964, 469445.0), (159.1042, 295052.2), (166.0656, 574504.6), (170.096, 680971.2), (196.0756, 1998370.6), (198.0914, 1410726.5), (208.076, 637335.7), (210.0784, 2243744.0), (211.0864, 292401664.0), (222.0795, 481351.1), (223.0864, 1246776.8), (224.0943, 907840.0), (225.102, 51734684.0), (234.0914, 678463.8), (235.0865, 633895.4), (236.0942, 1882829.8), (237.1025, 684329.4), (239.1176, 17010070.0), (249.102, 702371.9), (251.1176, 24192660.0), (253.1331, 1744630.0), (265.1204, 498538.8), (280.1442, 8997024.0), (282.1598, 54940564.0)]"
1400,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,60.0,,282.1601,"[(53.0385, 480810.7), (56.0494, 662480.0), (57.0573, 508347.1), (58.0651, 7809888.0), (68.013, 1998191.5), (70.065, 9613404.0), (72.0807, 93915584.0), (80.0493, 743498.5), (82.065, 381612.2), (85.076, 611257.6), (91.0541, 2170567.0), (94.065, 411151.1), (98.0838, 344751.8), (103.0541, 413318.4), (105.0446, 1352492.1), (105.0697, 1763946.1), (108.0443, 1257273.0), (109.0395, 700589.4), (110.0473, 471170.7), (115.0541, 5488049.5), (116.0493, 719462.1), (117.0698, 1697159.8), (121.076, 380382.8), (123.0551, 2361091.5), (126.0548, 14003593.0), (129.0697, 1343887.0), (130.0651, 609045.5), (131.0728, 1766704.8), (133.0884, 869083.8), (135.0553, 881383.9), (137.0709, 404691.8), (141.0697, 832506.2), (144.0806, 3702542.0), (146.0964, 1101389.2), (147.0551, 1354123.2), (149.0709, 3008698.5), (151.05, 340501.4), (151.0861, 557790.7), (153.0698, 337572.5), (156.0806, 678792.1), (157.0884, 309742.1), (158.0964, 1004992.9), (166.065, 10839003.0), (167.0727, 1039735.8), (168.0806, 599073.2), (169.0758, 726922.8), (170.0961, 1274177.0), (179.085, 465839.0), (180.0806, 887006.6), (181.0752, 543424.6), (182.0836, 1618033.9), (183.0679, 1063354.6), (183.0915, 1872033.2), (184.0752, 747806.9), (194.0835, 1139473.6), (195.0674, 816072.1), (195.0915, 364869.6), (196.0755, 4978339.0), (197.0705, 457885.9), (197.0835, 437235.6), (197.107, 420820.9), (198.0912, 4283428.0), (207.0916, 348774.6), (208.0758, 1166174.8), (209.0706, 417450.2), (210.0786, 14489574.0), (211.0864, 298348608.0), (221.0707, 541274.0), (222.0786, 1204370.6), (222.0912, 331274.1), (223.0864, 3947321.0), (224.0945, 1366436.1), (225.102, 37101856.0), (233.0834, 402312.6), (234.0913, 1242504.6), (235.0864, 4208325.0), (236.0942, 3278743.5), (237.1021, 1709561.9), (239.1177, 7987248.5), (249.1021, 1939111.5), (250.0971, 319509.7), (251.1176, 12678853.0), (253.1332, 979019.3), (265.1204, 767066.0), (280.144, 3455282.0), (282.1598, 1919341.9)]"
1401,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,75.0,,282.1601,"[(53.0386, 2312285.2), (55.0177, 304050.1), (56.0494, 1255169.6), (57.0572, 642738.6), (58.0651, 9692687.0), (68.013, 6809825.0), (70.065, 7539972.0), (72.0807, 56759280.0), (78.0337, 575016.5), (79.0542, 288061.2), (80.0494, 3235491.0), (82.0286, 375951.4), (82.0525, 419297.5), (82.065, 304029.6), (85.0759, 460327.0), (91.0541, 4532089.0), (94.065, 829962.2), (96.0443, 296048.7), (98.0837, 525238.2), (103.0541, 1441916.1), (104.0494, 445673.0), (105.0446, 2819228.0), (105.0698, 3531949.0), (108.0443, 2678973.8), (109.0396, 875396.7), (110.0473, 1192255.0), (111.0552, 403860.3), (112.0392, 883134.7), (115.0541, 9634002.0), (116.0494, 4612637.5), (116.062, 461551.1), (117.0573, 589729.7), (117.0697, 2537132.0), (118.0651, 345340.8), (119.0602, 519930.3), (121.0759, 453048.3), (122.06, 474309.8), (123.0551, 1509653.0), (124.063, 258219.7), (126.0549, 16369513.0), (128.0619, 866799.5), (129.0697, 2942437.2), (130.065, 1924749.8), (131.0601, 314749.8), (131.0728, 3509456.8), (132.0443, 335408.0), (132.0806, 852669.6), (133.0394, 673369.7), (133.0885, 976760.3), (134.0473, 621735.4), (134.0599, 361861.6), (135.0551, 896491.1), (137.0709, 522075.6), (139.054, 1388785.2), (141.0698, 2739611.0), (142.065, 882509.4), (143.0728, 735904.2), (143.0853, 342943.1), (144.0806, 4696708.5), (145.0885, 466814.8), (146.0963, 830556.1), (147.0551, 2736921.2), (148.063, 326564.7), (149.0709, 2264877.5), (151.05, 1814544.6), (152.062, 323723.6), (153.0697, 1227457.2), (154.065, 813861.7), (155.0603, 250691.2), (155.0727, 541309.8), (156.0807, 3713559.2), (157.0886, 262888.1), (158.0964, 1062238.8), (166.065, 39172832.0), (167.0728, 6089395.5), (168.0686, 634469.4), (168.0806, 2073931.9), (169.0645, 448465.5), (169.0759, 3317505.0), (170.0962, 1725718.9), (178.065, 458268.1), (179.0851, 247317.3), (180.0805, 1749445.8), (181.0648, 205419.0), (181.0758, 2223905.5), (181.0883, 370583.8), (182.0602, 624013.1), (182.0837, 6823288.0), (183.0678, 4989746.0), (183.0915, 6185710.5), (184.0756, 3377722.0), (191.0724, 508312.2), (192.0675, 589634.4), (193.0758, 1853530.6), (194.0602, 1117662.8), (194.0837, 4086974.2), (195.0677, 4736760.0), (195.0915, 952264.1), (196.0756, 7939434.0), (197.0708, 846373.7), (197.083, 663431.9), (197.1073, 592938.6), (198.0913, 3423287.8), (204.0805, 260208.9), (206.0839, 255188.1), (207.0915, 776762.4), (208.0757, 1763672.6), (208.0993, 409638.5), (209.0708, 1043645.9), (209.0834, 464980.3), (210.0787, 54106700.0), (211.0864, 192519600.0), (219.0916, 394063.4), (221.0709, 1423761.0), (221.1068, 367996.0), (222.0785, 1971214.9), (222.0908, 430064.3), (223.0865, 5666444.5), (224.0941, 1473616.1), (225.102, 14297856.0), (233.0832, 619377.6), (234.0788, 359615.9), (234.0912, 422225.4), (235.0864, 8514428.0), (236.0943, 2005135.5), (237.1021, 1395426.4), (239.1177, 2010339.8), (249.1019, 1727037.1), (250.0975, 1073731.1), (250.1092, 203341.0), (251.1177, 2469827.8), (253.1334, 295052.0), (280.1441, 883903.1)]"
1402,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,90.0,,282.1601,"[(50.0151, 103276.5), (51.0228, 98163.2), (53.0385, 4748087.0), (54.0338, 128603.7), (55.0178, 659178.1), (56.0494, 1799413.9), (57.0572, 975982.1), (58.0651, 8656682.0), (63.0228, 642679.2), (65.0384, 548938.5), (66.0337, 122543.8), (67.0416, 396376.7), (67.0542, 127536.1), (68.013, 11731127.0), (70.065, 5341570.0), (72.0807, 31175048.0), (77.0383, 150785.5), (78.0337, 1497106.9), (79.0178, 255947.6), (79.0415, 109601.6), (79.0542, 405634.9), (80.0494, 5325031.0), (81.0334, 353241.9), (82.0287, 670319.2), (82.0525, 679585.4), (82.0651, 281086.2), (83.0603, 153954.8), (85.0759, 318316.8), (89.0384, 464282.2), (90.0337, 121057.0), (91.0541, 5864823.5), (92.0494, 264392.7), (94.0287, 495309.6), (94.065, 1422819.0), (95.0365, 124014.9), (95.049, 328133.1), (95.0603, 325934.6), (96.0443, 952805.6), (98.0837, 330523.8), (103.0541, 2109917.5), (104.0493, 645243.4), (104.0618, 462065.0), (105.0446, 3126277.0), (105.0698, 3263499.8), (106.0286, 360153.4), (106.0525, 97371.2), (107.0366, 88796.4), (107.0603, 83994.6), (108.0443, 2540621.2), (109.0396, 674562.5), (110.0236, 119472.4), (110.0473, 693920.1), (111.0552, 157914.4), (112.0391, 1677149.5), (115.0541, 10900487.0), (116.0494, 9677695.0), (116.062, 623118.7), (117.0571, 1469415.0), (117.0697, 2125097.0), (118.065, 562980.4), (119.0603, 984551.2), (120.0442, 134739.0), (121.076, 473838.8), (122.0598, 409340.3), (123.0551, 737775.7), (124.0631, 152051.7), (126.0548, 9149094.0), (127.054, 127563.4), (128.0619, 2759822.5), (129.0697, 4851875.0), (130.065, 3599428.0), (131.0603, 370423.6), (131.0728, 3187231.0), (132.0441, 330308.7), (132.0807, 946836.1), (133.0395, 1063164.0), (133.0884, 692441.0), (134.0473, 1054884.1), (134.0599, 363066.6), (135.0552, 1004267.4), (137.0709, 262272.8), (139.0541, 5369728.5), (140.0493, 1038945.5), (140.0618, 109308.1), (141.0574, 274191.4), (141.0697, 4764988.5), (142.0649, 1551543.9), (143.0728, 1171761.1), (143.0852, 316880.4), (144.0806, 3876845.2), (145.0647, 421834.0), (145.0886, 143792.0), (146.0599, 249936.3), (146.0962, 445290.8), (147.0551, 2435475.5), (148.0629, 271372.8), (149.0709, 1007994.1), (150.0546, 148110.7), (151.0499, 2257858.2), (152.062, 1045352.5), (153.0697, 1989576.4), (154.065, 3719549.5), (155.0602, 970588.2), (155.0727, 1240082.0), (155.0854, 275518.9), (156.0807, 6586690.0), (157.0886, 323151.9), (158.0964, 583835.6), (160.0625, 94884.4), (161.0707, 83627.5), (165.0571, 105373.9), (165.0699, 525200.7), (166.065, 41307256.0), (167.0728, 10084879.0), (168.0682, 2056905.5), (168.0805, 2277878.5), (169.0649, 709039.9), (169.0758, 3551990.8), (170.0599, 337249.6), (170.096, 907776.7), (171.0552, 81470.5), (171.0915, 100913.5), (176.0818, 93458.6), (177.0575, 84492.5), (178.0652, 622647.4), (178.0778, 379020.5), (179.0602, 140160.1), (179.0729, 267043.6), (179.0849, 86876.4), (180.0805, 2089329.5), (181.0758, 6073009.5), (181.0887, 307686.1), (182.0601, 1152526.9), (182.0837, 10417103.0), (183.0678, 6496110.5), (183.0915, 5125764.0), (184.0628, 341664.6), (184.0755, 4487477.0), (185.0712, 79377.7), (190.0648, 394918.8), (191.0729, 358326.6), (192.0679, 1446707.8), (193.0759, 2096160.5), (194.06, 1165290.4), (194.0837, 5563339.5), (195.0677, 8316044.0), (195.0916, 954163.1), (196.063, 562037.4), (196.0755, 6538117.5), (197.0709, 791807.8), (197.0833, 873572.7), (197.1076, 137756.8), (198.0913, 1296239.5), (204.0808, 427454.1), (205.0758, 535763.4), (205.0884, 124914.1), (206.0835, 495458.0), (206.0961, 114655.0), (207.0674, 525546.7), (207.0916, 918835.4), (208.0753, 894871.4), (208.0995, 343921.9), (209.0708, 3637335.0), (209.0826, 310258.6), (210.0786, 77304024.0), (211.0864, 61835168.0), (217.0755, 85750.8), (218.0843, 112983.5), (219.0682, 97302.1), (219.0912, 250038.7), (220.0755, 335357.5), (221.0707, 1980383.0), (221.107, 133531.0), (222.0787, 1287637.8), (222.0911, 395163.2), (223.0864, 3869429.8), (224.0942, 856491.3), (225.102, 3140856.0), (232.0758, 97758.7), (233.0835, 405384.2), (234.0785, 1154406.0), (234.0905, 220489.4), (235.0864, 6813053.0), (236.0932, 545718.0), (237.1022, 731236.9), (239.1182, 240015.7), (247.0857, 102366.5), (249.102, 919445.1), (250.0972, 781639.7), (251.1176, 252280.1), (264.1127, 114478.6), (280.1434, 84807.0)]"
1403,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,120.0,,282.1601,"[(50.0151, 771018.6), (51.0229, 708766.3), (52.0181, 129841.1), (52.0308, 85475.9), (53.0385, 8200247.0), (54.0338, 577557.5), (55.0178, 1818603.2), (55.0416, 150437.2), (56.0494, 2290718.8), (57.0573, 1144060.9), (58.0651, 5604268.5), (63.0228, 1601849.4), (64.0182, 135943.7), (64.0306, 59368.6), (65.0385, 2902138.2), (66.0338, 503869.6), (66.0462, 90590.2), (67.0177, 423945.5), (67.0416, 423146.2), (67.0541, 390518.9), (68.013, 14888466.0), (70.065, 3104538.5), (72.0807, 9034749.0), (75.0227, 109623.9), (76.018, 432690.9), (77.0384, 1123786.8), (78.0337, 3326398.2), (78.0463, 621910.0), (79.0177, 714131.2), (79.0415, 712486.9), (79.0541, 1067196.9), (80.0494, 7721560.5), (81.0334, 657391.9), (81.0447, 364987.5), (82.0287, 748560.7), (82.0524, 744568.1), (82.065, 75943.8), (83.0602, 277614.9), (85.0759, 154210.9), (89.0385, 4102933.8), (90.0337, 370049.5), (90.0463, 802897.1), (91.0542, 7740451.5), (92.0494, 554551.9), (93.0081, 99996.6), (93.0573, 243880.9), (94.0286, 669653.8), (94.0651, 816632.6), (95.0365, 137283.4), (95.049, 1642692.2), (95.0604, 343596.0), (96.0443, 1452526.4), (101.0384, 69019.2), (102.0462, 478289.2), (103.0541, 4477118.0), (104.0494, 785713.4), (104.0619, 610199.1), (105.0446, 2463703.8), (105.0698, 1276449.6), (106.0286, 550139.8), (106.0526, 287180.8), (107.0365, 151806.4), (108.0442, 998297.2), (109.0395, 122646.9), (109.0522, 104593.2), (110.0236, 141627.3), (110.0474, 74718.7), (110.0599, 141955.3), (112.0392, 2083767.4), (113.0385, 270769.7), (114.0464, 407000.1), (115.0541, 18958852.0), (116.0493, 8346673.0), (116.0619, 801527.8), (117.0572, 2448160.2), (117.0697, 747820.0), (118.065, 476811.6), (119.0603, 878468.3), (120.0443, 145782.6), (121.0396, 112553.1), (121.0759, 84229.1), (122.0599, 97161.7), (123.0554, 78734.5), (126.0464, 364269.3), (126.0549, 1201099.1), (127.0541, 1761681.8), (128.0494, 758840.1), (128.0619, 9656537.0), (129.0571, 1049651.6), (129.0697, 4932413.0), (130.0651, 7403142.5), (131.0605, 483869.7), (131.0728, 1144023.5), (132.0444, 92554.6), (132.0806, 532366.8), (133.0396, 516473.6), (133.0521, 69477.6), (134.0474, 1114556.5), (134.0599, 340573.7), (135.055, 627908.1), (138.0463, 86556.7), (139.0541, 17524230.0), (140.0493, 6980993.0), (140.0617, 2344168.8), (141.0573, 2110538.2), (141.0697, 4878055.0), (142.0526, 135378.3), (142.065, 1184226.0), (143.0729, 1188074.6), (143.0851, 99217.2), (144.0444, 116783.2), (144.0806, 2326178.8), (145.0646, 2277903.8), (146.0599, 771375.4), (147.0552, 2034941.4), (150.0466, 135152.3), (151.049, 750948.6875), (151.0545, 442554.1), (152.0619, 4026555.8), (153.0572, 1152365.6), (153.0697, 1145374.0), (154.065, 15328645.0), (155.0492, 564603.6), (155.0602, 5526965.0), (155.0727, 2390224.5), (156.0807, 2968175.0), (157.0887, 82387.2), (158.0961, 127248.5), (159.0554, 80597.0), (163.0542, 267148.2), (164.0494, 779781.4), (165.0573, 1056375.9), (165.0698, 1014423.6), (166.065, 14823070.0), (167.0728, 12028224.0), (168.0567, 251348.3), (168.0681, 3922590.5), (168.0804, 2003141.1), (169.0647, 1326684.0), (169.0758, 1552778.5), (170.0602, 634140.3), (170.0957, 73068.9), (171.0549, 63574.0), (176.062, 134529.6), (177.0572, 508583.4), (177.0698, 129604.9), (178.0651, 1223599.2), (178.077, 488264.2), (179.0602, 1106963.8), (179.0724, 660938.5), (180.0553, 140582.5), (180.0683, 210278.0), (180.0805, 1978316.2), (181.0758, 19177676.0), (182.0599, 3939709.2), (182.0837, 5832128.0), (183.0677, 5969681.5), (183.0913, 825424.9), (184.0632, 1377245.0), (184.0755, 2547011.8), (185.0709, 90030.3), (189.0567, 73530.1), (189.0696, 86114.6), (190.0649, 1210828.1), (191.06, 450213.8), (191.0722, 433972.0), (192.068, 3200878.5), (192.0807, 186486.9), (193.0759, 3248879.8), (194.0595, 444993.2), (194.0837, 3207767.5), (195.0551, 355792.0), (195.0677, 5956091.0), (195.0916, 707002.8), (196.0631, 755318.2), (196.0755, 3272305.2), (197.0712, 371428.9), (197.0831, 240341.2), (204.0805, 505216.2), (205.0758, 1282540.1), (206.0593, 80455.7), (206.0836, 1072016.9), (207.0681, 477278.6), (207.0912, 592931.5), (208.0631, 1770420.9), (208.0757, 442824.8), (209.0708, 13823477.0), (210.0786, 39805912.0), (211.0865, 2325300.2), (216.0807, 82973.3), (217.0764, 107503.1), (218.0835, 537843.5), (219.0918, 117244.2), (220.0755, 255743.5), (221.0707, 1905525.0), (222.0784, 826918.0), (223.0865, 1288363.2), (224.0942, 88469.9), (225.1015, 66921.7), (232.076, 126392.3), (233.0707, 84998.6), (234.0786, 2886187.8), (235.0863, 1590152.8), (237.1021, 68007.3), (247.0865, 97003.6), (249.1021, 99855.9), (250.0975, 145245.8)]"
1404,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,150.0,,282.1601,"[(50.015, 1543015.1), (51.0229, 2171899.5), (52.0181, 324116.4), (52.0307, 375411.4), (53.0022, 875097.4), (53.0386, 8537043.0), (53.9974, 81752.1), (54.0338, 872964.4), (55.0178, 1752975.0), (55.0416, 94257.9), (56.0494, 2441811.5), (57.0572, 779843.4), (58.0651, 2945776.2), (61.0072, 58565.9), (62.015, 419215.9), (63.0228, 3392097.8), (64.0181, 607029.2), (65.0385, 5440491.5), (66.0338, 436881.4), (66.0464, 260128.8), (67.0177, 371441.5), (67.0416, 663739.1), (67.0542, 284861.6), (68.013, 11467346.0), (70.065, 940579.4), (72.0807, 2674533.5), (74.0148, 121707.1), (75.0227, 758880.5), (76.018, 787550.4), (76.0306, 255233.0), (77.0384, 2149357.8), (78.0337, 3113112.8), (78.0463, 1426094.9), (79.0177, 862224.0), (79.0415, 1112696.9), (79.0541, 576412.1), (80.0493, 5127901.0), (81.0333, 479711.3), (81.0446, 390036.6), (82.0286, 107428.1), (82.0524, 373209.2), (83.0603, 141853.5), (85.0759, 101419.2), (87.0228, 301862.1), (88.0306, 238886.2), (89.0385, 9047640.0), (90.0338, 465415.8), (90.0463, 2070632.0), (91.0541, 7403156.5), (92.0493, 492233.5), (93.0083, 93934.2), (93.0573, 262791.2), (94.0287, 411068.7), (94.0409, 83281.1), (94.0651, 340226.0), (95.049, 3883023.8), (96.0443, 1207846.5), (101.0384, 287267.9), (102.0463, 2239304.0), (103.0541, 4513726.5), (104.0494, 691426.9), (104.0619, 293738.6), (105.0446, 3621866.8), (105.0698, 315317.1), (106.0287, 114205.5), (106.0524, 328141.8), (107.0365, 77588.2), (108.0442, 241911.3), (109.0519, 66570.4), (110.0236, 62979.1), (110.0599, 83493.5), (112.0391, 713835.6), (113.0384, 2025021.9), (114.0338, 306421.2), (114.0463, 1283654.1), (115.0541, 23781892.0), (116.0494, 3112347.2), (116.0618, 654360.9), (117.0572, 2353710.8), (117.0697, 518900.2), (118.0412, 125431.5), (118.065, 135047.4), (119.0493, 237874.7), (119.0602, 661789.4), (120.0444, 121573.9), (121.0398, 64202.3), (125.0386, 382848.1), (126.0463, 2378066.2), (127.0541, 5720924.0), (128.0494, 2043724.5), (128.0619, 11648151.0), (129.0446, 1176565.0), (129.0572, 1815454.0), (129.0698, 1506139.0), (130.065, 5623999.0), (131.0493, 60998.6), (131.0604, 150201.4), (131.0728, 324193.9), (132.0443, 77608.1), (132.057, 590032.6), (132.0805, 239107.2), (133.0521, 85283.4), (134.0472, 614101.1), (134.0598, 268911.1), (135.055, 314266.0), (137.0385, 237342.3), (138.0462, 714105.5), (139.0541, 20436316.0), (140.0493, 10191477.0), (140.0617, 3247363.8), (141.0571, 1870228.1), (141.0697, 2569594.0), (142.0524, 389438.8), (142.0649, 499866.5), (143.0489, 106491.2), (143.0731, 619630.9), (144.0443, 94993.8), (144.0806, 672472.8), (145.0647, 4916263.5), (146.0599, 1447450.8), (147.055, 915476.0), (149.0386, 88627.1), (150.0463, 923140.8), (151.0415, 73497.9), (151.0543, 945390.1), (152.0493, 569392.2), (152.0619, 5941474.5), (153.0572, 3175048.8), (153.0696, 919664.1), (154.065, 19914254.0), (155.0602, 11597171.0), (155.0727, 960662.8), (156.0571, 247549.3438), (156.0805, 518985.7), (157.0519, 81522.8), (163.0541, 667828.9), (164.0493, 2784852.2), (165.0451, 89337.3), (165.0573, 1398182.9), (165.0694, 660155.7), (166.065, 6968932.5), (167.0728, 6660453.0), (168.0571, 124635.6), (168.0682, 1554096.6), (168.0805, 872199.6), (169.0646, 2172081.0), (169.076, 395862.5), (170.0598, 1067560.0), (171.0551, 64100.8), (176.0622, 548476.5), (177.0571, 836591.1), (177.0696, 69290.2), (178.0649, 1864962.4), (178.0772, 96584.5), (179.0602, 2983242.8), (180.0441, 138541.6), (180.0555, 337843.6), (180.068, 836279.9), (180.0805, 1039683.6), (181.0758, 11973895.0), (182.0599, 4690002.5), (182.0837, 772308.8), (183.0676, 1514104.4), (184.063, 908039.1), (184.0754, 1054113.2), (188.0493, 139153.8), (189.0572, 94100.9), (190.0649, 1004639.5), (191.0602, 737836.3), (191.0728, 332155.4), (192.0679, 2893352.8), (193.0759, 1593651.4), (194.0599, 353635.4), (194.0836, 526143.0), (195.0552, 355640.5), (195.0677, 901230.8), (195.0914, 113048.0), (196.063, 148019.5), (196.0755, 839124.5), (197.071, 123222.1), (204.0808, 109021.2), (205.0759, 1574564.2), (206.0598, 76908.8), (206.0838, 496997.3), (207.0679, 268888.4), (207.0916, 106178.9), (208.0629, 3368806.5), (209.0708, 7122104.0), (210.0786, 3990563.0), (218.084, 349442.0), (221.0707, 967775.6), (222.0783, 83016.7), (223.0865, 298379.3), (233.0706, 275818.7), (234.0785, 1221689.4), (235.0867, 79805.0)]"
1405,eawag_0798,1807,CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC(=C4)O,[M + H]+,Unknown (LCMS),P,180.0,,282.1601,"[(50.0151, 3721096.0), (51.0229, 4511228.5), (52.0181, 606559.6), (52.0308, 434781.6), (53.0022, 1121416.9), (53.0385, 6299212.5), (53.9974, 377023.5), (54.0338, 938906.6), (55.0178, 1088376.5), (55.0416, 56675.4), (56.0494, 2174733.8), (57.0573, 470634.6), (58.0651, 876327.9), (61.0072, 283811.2), (62.015, 1220685.9), (63.0228, 7397609.5), (64.0181, 803457.8), (64.0307, 272107.0), (65.0385, 7095371.0), (66.0338, 296163.7), (66.0463, 271362.7), (67.0177, 292862.4), (67.0416, 360623.5), (67.0541, 59238.6), (68.013, 7351100.0), (70.065, 311573.1), (72.0806, 548728.9), (74.015, 998849.1), (75.0228, 2543750.0), (76.018, 1138269.0), (76.0306, 1081392.5), (77.0384, 3416086.0), (78.0337, 1321984.0), (78.0463, 2499882.5), (79.0178, 348368.6), (79.0415, 610994.8), (79.0541, 233378.4), (80.0493, 2349398.5), (81.0335, 481657.6), (81.0447, 223738.7), (82.0286, 62574.1), (83.0604, 55375.3), (86.015, 284577.9688), (87.0228, 1198114.4), (88.018, 313117.125), (88.0306, 911776.3), (89.0385, 12847696.0), (90.0337, 526721.6), (90.0463, 1281521.1), (91.0541, 5060025.5), (92.0494, 411346.4), (93.0573, 97174.9), (94.0287, 271448.2), (94.0411, 74348.2), (94.0649, 53337.0), (95.049, 7273449.5), (96.0443, 537481.1), (98.0149, 229466.2813), (99.0228, 547631.125), (101.0385, 649856.2), (102.0463, 4936094.5), (103.0415, 255894.5625), (103.0541, 4435779.5), (104.0494, 560200.1), (104.0619, 104588.2), (105.0446, 5223798.5), (106.0522, 55066.1), (108.0445, 75532.4), (112.0392, 380101.2), (113.0384, 5079157.0), (114.0337, 897845.2), (114.0463, 1391506.1), (115.0541, 17078638.0), (116.0494, 1319865.2), (116.0619, 307251.4), (117.0572, 1180396.5), (117.0699, 256466.1), (118.0413, 238310.7), (119.0491, 738676.8), (119.0603, 225085.9), (125.0384, 1122622.2), (126.0463, 6286776.5), (127.0415, 481000.5625), (127.0541, 7104061.5), (128.0493, 2191027.5), (128.0619, 7732629.0), (129.0446, 2254826.8), (129.0571, 961282.9), (129.0697, 230833.3), (130.065, 2066232.0), (131.049, 89570.7), (132.0444, 88344.9), (132.0569, 515892.8), (134.0475, 83516.6), (135.0551, 76475.5), (137.0385, 780032.4), (138.0462, 757997.8), (139.0541, 17595138.0), (140.0493, 7547677.5), (140.0616, 1493903.6), (141.0572, 723199.8), (141.0697, 743130.7), (142.0525, 263718.7), (142.065, 254487.0), (143.0491, 240008.6), (143.0729, 106684.9), (144.0806, 104938.6), (145.0646, 4547311.5), (146.0598, 1194260.8), (147.0552, 99077.9), (149.038, 111512.9), (150.0463, 2330187.2), (151.0415, 328232.8), (151.054, 995547.7), (152.0495, 701050.0), (152.0619, 3950527.2), (153.0572, 3293458.5), (154.065, 7861104.0), (155.0602, 10538358.0), (156.0803, 59011.2), (157.0521, 86292.4), (163.054, 1192452.9), (164.0493, 4067514.0), (165.0452, 83826.1), (165.057, 700212.8), (165.0696, 331509.4), (166.065, 3151292.8), (167.0729, 1840631.8), (168.0569, 141025.5), (168.0681, 141637.6), (169.0646, 2465929.8), (170.0598, 1469197.2), (176.0616, 420493.3), (177.0571, 939052.3), (178.0649, 1082440.6), (179.0602, 2928528.5), (180.0443, 94448.9), (180.0557, 509447.2), (180.0675, 392908.1), (180.0808, 112168.7), (181.0758, 2320319.5), (182.0599, 1293597.1), (182.0839, 74575.4), (183.0678, 456246.7), (184.0625, 63225.7), (184.0754, 74670.8), (188.0495, 294291.3), (190.0645, 564649.4), (191.0599, 685851.3), (191.0727, 89592.9), (192.068, 1259987.1), (193.0759, 562272.1), (194.0601, 247646.2), (195.0552, 87373.7), (195.0675, 100250.3), (196.0756, 95380.4), (205.076, 786878.7), (206.0605, 86417.7), (207.0551, 220786.5469), (208.063, 1474778.5), (209.0707, 808422.4), (221.0706, 228218.9)]"
1406,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,15.0,,358.0077,"[(82.945, 70986.2), (103.0541, 38835.0), (130.0651, 65625.3), (210.058, 21052.6), (230.0644, 55068.1), (239.9978, 117495.2), (241.0055, 13559642.0), (261.0112, 25628.7), (319.991, 806598.0), (339.997, 18076552.0), (358.0078, 131236.3)]"
1407,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,30.0,,358.0077,"[(82.945, 60772.9), (103.0542, 79686.4), (115.054, 29400.5), (129.0571, 27054.4), (129.0699, 26909.3), (130.0645, 162705.4), (131.0727, 68702.0), (132.057, 1087281.6), (134.0528, 33552.6), (170.06, 715690.8), (177.0342, 59681.9), (205.0291, 97983.6), (206.0368, 3818236.2), (210.0583, 953484.6), (213.0382, 78764.6), (230.0646, 531238.4), (241.0054, 25793258.0), (284.0143, 227262.8), (319.9909, 792375.9), (339.9971, 463569.7)]"
1408,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,45.0,,358.0077,"[(63.0227, 11027.5), (77.0384, 14768.4), (78.9848, 17081.6), (82.9449, 325861.7), (102.0463, 13814.6), (103.054, 86014.2), (104.062, 51589.1), (107.0491, 17905.0), (109.9559, 79956.8), (115.0541, 112527.6), (127.0538, 33026.9), (128.062, 379302.1), (129.0573, 160233.9), (129.0698, 18541.7), (130.0651, 1312497.4), (131.0491, 246970.4), (131.073, 1353341.8), (132.0569, 5529458.5), (133.0648, 49678.8), (134.0526, 181188.9), (141.0572, 19368.9), (142.0651, 273289.3), (145.0648, 96853.5), (150.0231, 164240.6), (151.079, 15781.7), (152.087, 12764.7), (155.0603, 227343.9), (157.0521, 17503.7), (158.06, 134516.3), (162.023, 70716.1), (163.0309, 1381527.1), (166.042, 25951.6), (169.0523, 30888.5), (170.06, 4515465.0), (171.0679, 83458.4), (176.026, 21099.8), (177.034, 423530.4), (178.0179, 47411.2), (178.0417, 103367.4), (188.0259, 12490.4), (189.0099, 15322.9), (193.0316, 22575.6), (196.9919, 33496.2), (205.0291, 184992.6), (206.0367, 10376429.0), (210.0583, 1330131.1), (213.0381, 31159.3), (220.0425, 14105.2), (226.0425, 20148.0), (230.0646, 619598.8), (238.053, 25286.7), (241.0055, 6930945.5), (284.0144, 84183.2), (285.022, 42598.3), (319.9906, 35820.1)]"
1409,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,60.0,,358.0077,"[(51.0228, 13788.8), (63.0227, 13263.9), (74.04, 6183.1), (77.0381, 22488.4), (78.0464, 14471.8), (78.9848, 37043.6), (82.9449, 1031521.4), (91.0541, 21959.6), (102.0463, 28066.0), (103.0542, 695688.4), (104.062, 240572.1), (105.0334, 13105.2), (105.0699, 14508.9), (107.0491, 51060.9), (109.9559, 175978.8), (115.0542, 441972.7), (116.0495, 49879.0), (116.062, 13416.7), (117.0572, 18625.2), (117.0699, 14263.1), (118.0651, 18010.7), (119.0493, 20025.9), (121.0648, 31794.2), (125.0399, 7153.7), (127.0541, 114956.5), (128.0621, 1756653.2), (129.0573, 210800.8), (130.0651, 4149987.5), (131.0492, 1040951.1), (131.0729, 2818874.0), (132.0569, 5044395.5), (133.0447, 62091.9), (133.0646, 25523.3), (134.0525, 239419.5), (135.0605, 10070.5), (140.0491, 5108.9), (141.0572, 39950.3), (142.0652, 1061695.0), (143.049, 31929.7), (143.0606, 5478.8), (143.073, 19924.3), (144.0443, 12441.4), (145.0648, 423906.5), (146.06, 6500.2), (150.0231, 302761.8), (150.0714, 15190.2), (151.0792, 48155.1), (152.0494, 17028.7), (152.087, 30687.9), (155.0603, 1054344.6), (156.0574, 5790.0), (157.0522, 15215.2), (158.06, 132225.7), (160.0757, 43869.6), (162.0231, 76825.6), (162.0914, 20061.3), (163.0309, 1725096.8), (166.042, 22740.8), (169.0521, 28707.1), (170.06, 4927411.0), (171.0678, 190355.5), (176.0259, 15887.0), (177.034, 310471.4), (178.0178, 29911.4), (178.0418, 122707.6), (183.0472, 16860.6), (183.0688, 12096.9), (188.0261, 130159.2), (189.0103, 38778.8), (189.0211, 25780.8), (193.0316, 12479.8), (196.9919, 30946.8), (197.0505, 47752.9), (205.0288, 60619.6), (206.0368, 2952366.2), (208.0427, 6790.9), (210.0584, 380240.2), (213.0377, 6850.3), (230.0646, 162263.7), (241.0056, 474744.4), (285.0218, 23539.0)]"
1410,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,75.0,,358.0077,"[(50.015, 12631.7), (51.0228, 22323.0), (53.0385, 13238.0), (63.0228, 16850.2), (74.0401, 11046.3), (77.0382, 33745.0), (78.0464, 65884.0), (78.9848, 66696.2), (82.9449, 2139129.8), (89.0385, 11586.0), (90.0464, 16494.2), (91.0542, 61738.3), (92.062, 14422.8), (93.0699, 11277.8), (95.0491, 35546.8), (102.0463, 83383.3), (103.0542, 2812222.8), (104.062, 438203.5), (105.0334, 38603.0), (105.0447, 23224.4), (105.0699, 27300.3), (107.0491, 91453.8), (109.9559, 142304.2), (114.0463, 13686.4), (115.0542, 1489355.9), (116.0494, 118661.6), (116.0618, 21280.1), (117.0572, 63092.3), (117.07, 15277.4), (118.065, 71735.6), (119.0491, 18632.6), (119.0729, 6770.6), (121.0649, 47086.0), (125.0398, 13254.2), (126.0462, 13300.6), (127.0542, 169600.7), (128.062, 2590217.5), (129.0573, 203366.2), (130.0651, 6284835.0), (131.0491, 2188051.0), (131.0729, 2208811.8), (132.0569, 2715010.2), (133.0447, 228212.7), (133.0647, 15230.2), (134.0525, 196344.4), (134.06, 50981.8), (135.0604, 17031.5), (140.0493, 60612.2), (141.0573, 70816.4), (142.0651, 1630083.0), (143.0491, 59062.0), (143.0604, 14964.1), (143.0729, 78209.5), (144.0443, 19951.6), (145.0648, 519000.6), (146.0599, 25535.6), (149.0154, 16205.9), (150.023, 186397.0), (150.0714, 14189.9), (151.0791, 73908.8), (151.9928, 10579.9), (152.0494, 16124.5), (152.0869, 15163.3), (153.0574, 35724.1), (155.0603, 1546320.5), (156.0574, 12293.4), (158.06, 62478.9), (160.0757, 53459.9), (161.0471, 18334.4), (162.023, 84821.9), (162.0911, 6684.9), (163.0308, 564673.5), (163.0626, 46599.9), (169.052, 14274.1), (170.06, 2771152.8), (171.0678, 124582.7), (176.026, 12487.9), (177.0338, 85870.1), (178.0419, 69402.2), (179.0259, 6781.6), (183.069, 20074.7), (188.0261, 181573.8), (189.01, 17402.5), (189.0215, 60749.1), (197.0504, 55910.7), (206.0368, 309110.8), (210.0584, 50477.6), (230.0647, 15987.6), (241.0047, 20079.6)]"
1411,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,90.0,,358.0077,"[(50.015, 18388.8), (51.0229, 20697.8), (53.0386, 39220.1), (55.0178, 7120.3), (60.0244, 7039.2), (62.0149, 10842.4), (65.0385, 14900.7), (77.0383, 62515.4), (78.0464, 162981.9), (78.9848, 61833.2), (79.0541, 15167.2), (82.945, 2706629.8), (89.0385, 29587.3), (90.0464, 35030.4), (91.0543, 154361.8), (92.0621, 23485.8), (95.0491, 155373.1), (102.0464, 159537.8), (103.0542, 5243137.5), (104.0496, 27408.7), (104.062, 427742.0), (105.0334, 55974.5), (105.0447, 111053.2), (105.07, 22385.5), (107.049, 95014.0), (109.9559, 54608.8), (114.0462, 26573.5), (115.0542, 2404031.2), (116.0494, 151654.4), (116.0618, 23003.6), (117.0573, 96657.9), (117.0699, 20683.9), (118.0413, 17296.0), (118.0651, 109749.5), (119.0493, 12096.0), (121.0649, 22674.4), (125.0393, 15716.0), (126.0464, 51652.9), (127.0542, 297643.1), (128.0621, 2351971.8), (129.0573, 141882.2), (130.0651, 6311859.0), (131.0491, 2322762.2), (131.0729, 967933.9), (132.0569, 952957.2), (133.0447, 389764.9), (134.0525, 122916.0), (134.06, 77794.3), (135.0605, 6949.1), (140.0494, 119762.3), (141.0101, 6434.8), (141.0573, 71839.5), (142.0652, 1048952.9), (143.049, 37160.3), (143.0605, 31166.4), (143.0729, 93506.4), (144.0443, 15317.3), (145.0648, 408418.6), (146.0599, 22260.4), (149.0154, 16663.4), (150.0231, 39025.7), (150.0712, 14441.1), (151.0793, 33727.4), (152.0496, 47731.1), (153.0574, 86624.1), (155.0604, 1141311.2), (158.06, 23953.5), (160.0757, 18298.0), (161.047, 17599.3), (162.023, 60515.6), (163.0309, 90661.3), (163.0628, 31755.5), (170.0601, 1187180.5), (171.0677, 45411.1), (177.0338, 20474.2), (178.0419, 26747.4), (179.0254, 10808.0), (180.0558, 23023.4), (183.0688, 18967.2), (188.0261, 95722.8), (189.0213, 44605.1), (197.0505, 15953.9), (206.0366, 27188.2)]"
1412,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,120.0,,358.0077,"[(50.015, 48097.7), (51.0228, 35757.4), (53.0386, 373587.2), (55.0178, 35286.9), (60.0244, 31571.9), (63.0228, 57264.3), (65.0386, 113265.9), (66.0464, 20011.4), (75.0228, 41059.8), (76.0306, 26020.2), (77.0385, 321066.9), (78.0464, 388535.0), (79.0542, 69326.7), (81.0335, 59444.5), (82.9449, 3505366.2), (88.0307, 20845.7), (89.0386, 270917.6), (90.0464, 60405.2), (91.0542, 412731.4), (92.062, 7003.1), (94.0413, 14356.8), (95.0491, 1296837.1), (99.0228, 10983.8), (101.0385, 16831.4), (102.0464, 411249.0), (103.0542, 6884097.5), (104.0494, 89876.3), (104.062, 140204.6), (105.0447, 955624.9), (106.065, 17524.0), (107.0292, 18460.0), (107.0491, 70339.5), (113.0385, 41530.4), (114.0464, 78115.2), (115.0542, 2666292.0), (116.0494, 188978.0), (116.0619, 27935.6), (117.0573, 162694.9), (118.0412, 23978.1), (118.065, 81172.3), (119.0493, 23997.8), (119.0731, 11050.2), (125.0386, 57228.8), (126.0464, 216519.1), (127.0542, 315216.7), (128.0496, 83408.2), (128.062, 1573018.5), (129.0447, 78271.8), (129.0573, 43873.2), (130.0651, 4531408.0), (131.0491, 1078584.2), (131.0729, 79431.9), (132.057, 101556.5), (133.0448, 530505.4), (134.0525, 11226.6), (134.06, 53528.2), (140.0494, 204515.1), (141.0574, 29003.7), (142.0652, 145603.0), (143.049, 22186.4), (143.0729, 41571.5), (145.0648, 141292.1), (146.0599, 28652.3), (149.0153, 17608.9), (152.0495, 50436.7), (153.0573, 86844.3), (155.0603, 366981.7), (162.0229, 16694.1), (170.06, 261185.0), (180.0559, 11171.3)]"
1413,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,150.0,,358.0077,"[(50.0151, 163284.2), (51.0229, 93377.8), (52.0182, 12622.9), (53.0386, 714483.7), (54.0339, 4107.7), (55.0179, 53881.3), (57.0135, 17069.3), (60.0244, 25315.4), (61.0073, 12377.2), (62.0151, 37745.5), (63.0229, 197475.4), (64.0307, 6433.5), (65.0386, 341623.6), (66.0464, 20069.0), (66.9745, 10111.9), (67.0543, 9744.6), (68.9972, 4947.9), (74.015, 43020.0), (75.0229, 151340.5), (75.971, 12184.9), (76.0307, 83371.7), (77.0385, 774975.4), (78.0464, 352347.2), (79.0542, 52234.5), (80.0495, 23089.4), (81.0136, 6451.1), (81.0335, 95116.6), (81.9372, 6126.4), (82.945, 3547768.0), (86.0151, 6301.3), (87.023, 34487.5), (88.0307, 51853.5), (89.0386, 676434.4), (90.034, 9896.3), (90.0464, 80306.6), (91.0542, 402432.0), (94.0413, 25992.5), (95.0491, 2475260.0), (96.0443, 4886.7), (98.0149, 4178.0), (99.023, 29387.4), (100.0308, 6302.9), (101.0385, 31479.0), (102.0464, 586652.6), (103.0542, 3887567.0), (104.0494, 93417.7), (104.0619, 24977.5), (105.0447, 1772370.5), (106.0418, 13997.0), (106.0652, 3979.7), (107.0291, 53182.1), (107.0491, 25228.8), (109.0449, 5796.7), (109.0649, 5676.7), (113.0385, 109565.5), (114.0338, 13027.0), (114.0464, 52717.2), (115.0542, 1424568.6), (116.0495, 99989.6), (116.062, 14933.5), (117.0572, 121805.5), (118.0412, 12002.7), (118.0651, 21330.7), (119.0492, 16878.7), (120.0206, 11781.0), (125.0386, 39742.5), (126.0464, 224369.1), (127.0542, 124008.0), (128.0495, 71604.2), (128.062, 654375.8), (129.0447, 76810.3), (129.0572, 11890.8), (130.0652, 1568727.4), (131.0492, 177480.3), (132.0568, 21848.6), (133.0448, 339166.1), (134.0603, 14127.7), (140.0495, 111550.2), (141.0574, 10802.5), (142.0652, 13545.2), (145.0648, 45144.4), (146.0599, 18613.3), (152.0495, 14783.5), (153.0573, 19363.6), (155.0604, 110653.4), (170.0601, 44294.0)]"
1414,eawag_0737,1808,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,[M + H]+,Unknown (LCMS),P,180.0,,358.0077,"[(50.0151, 536579.4), (51.0229, 327494.4), (52.0182, 19654.9), (52.0307, 8776.5), (53.0022, 37390.8), (53.0386, 689754.3), (55.0178, 57954.5), (57.0135, 66665.1), (60.0244, 21917.8), (61.0072, 26768.3), (62.0151, 110172.2), (63.0229, 491202.2), (63.9949, 3384.0), (64.0308, 13252.5), (65.0386, 466325.1), (66.01, 9985.6), (66.0464, 24689.2), (66.9745, 5103.7), (67.0418, 8252.6), (67.0542, 24371.9), (68.9971, 5619.7), (74.0151, 135819.7), (75.0229, 293457.3), (75.971, 18918.1), (76.0307, 141364.4), (77.0385, 998713.4), (78.0464, 285793.5), (79.0542, 18007.9), (80.0495, 14520.8), (81.0135, 24288.7), (81.0335, 109053.3), (81.9372, 5914.9), (82.945, 3309489.2), (86.0151, 25859.9), (87.0229, 84459.4), (88.0307, 48805.4), (89.0386, 763405.0), (90.0338, 10905.0), (90.0464, 61035.7), (91.0543, 209970.0), (94.0413, 29944.0), (95.0491, 2235052.5), (96.0443, 9906.2), (98.0151, 20108.0), (99.0229, 43453.9), (100.0308, 13491.9), (101.0385, 24972.5), (102.0464, 534123.1), (103.0542, 1301566.0), (104.0494, 50310.4), (105.0447, 1640807.6), (106.0418, 11101.9), (107.0291, 84985.6), (109.0447, 3470.4), (109.0649, 10219.6), (113.0385, 111714.6), (114.034, 10081.8), (114.0465, 21102.1), (115.0542, 516449.5), (116.0495, 32630.4), (117.0573, 59480.4), (118.0413, 5091.2), (118.065, 4312.7), (119.0491, 13574.9), (120.0208, 5506.2), (125.0388, 17988.7), (126.0464, 143071.4), (127.0542, 67854.9), (128.0494, 33032.5), (128.062, 143610.1), (129.0447, 51967.5), (130.0652, 333636.8), (131.0493, 20585.0), (132.0568, 11256.5), (133.0448, 137100.8), (140.0495, 36764.9), (146.0601, 5064.6), (155.0603, 57161.9), (170.0603, 4629.5)]"
1681,eawag_0540,1833,CCC(C(=O)N(C)C)N(CC)C(=O)C=CC,[M + H]+,Unknown (LCMS),P,15.0,,227.1754,"[(69.0332, 806534.5), (86.0964, 4373759.8), (154.1225, 11360528.3), (182.1175, 22694650.9)]"
1682,eawag_0540,1833,CCC(C(=O)N(C)C)N(CC)C(=O)C=CC,[M + H]+,Unknown (LCMS),P,30.0,,227.1754,"[(58.0653, 20343.8), (69.0334, 1558716.6), (86.0964, 10489869.8), (154.1226, 14288512.8), (182.1175, 8772926.9)]"
1683,eawag_0540,1833,CCC(C(=O)N(C)C)N(CC)C(=O)C=CC,[M + H]+,Unknown (LCMS),P,45.0,,227.1754,"[(58.0653, 81851.5), (69.0335, 5286881.7), (86.0964, 21063876.6), (154.1225, 4601623.4), (182.1176, 619252.6)]"
1684,eawag_0540,1833,CCC(C(=O)N(C)C)N(CC)C(=O)C=CC,[M + H]+,Unknown (LCMS),P,60.0,,227.1754,"[(58.0653, 215880.3), (69.0335, 9196267.2), (86.0964, 19492741.6), (154.1225, 447545.1)]"
1685,eawag_0540,1833,CCC(C(=O)N(C)C)N(CC)C(=O)C=CC,[M + H]+,Unknown (LCMS),P,75.0,,227.1754,"[(58.0653, 483250.6), (69.0335, 9573162.7), (86.0964, 14767693.8), (154.1225, 19677.1)]"
1686,eawag_0540,1833,CCC(C(=O)N(C)C)N(CC)C(=O)C=CC,[M + H]+,Unknown (LCMS),P,90.0,,227.1754,"[(58.0653, 803623.5), (69.0335, 7485873.0), (84.0809, 13621.8), (86.0964, 9844795.2), (91.0541, 11852.0)]"
2024,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,15.0,,297.0845,"[(279.0734, 17952662.0), (297.0843, 2107736320.0), (298.0878, 4122133.2)]"
2025,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,30.0,,297.0845,"[(239.0616, 4475230.5), (257.072, 11300164.0), (259.0697, 1788093.5), (264.0502, 2689772.5), (277.0782, 41641696.0), (279.0738, 649374784.0), (297.0843, 1558944896.0), (298.0882, 2133031.8)]"
2026,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,45.0,,297.0845,"[(159.0415, 2163566.5), (210.0786, 15281866.0), (211.0667, 9152972.0), (239.0615, 34233900.0), (251.0796, 2191625.0), (257.0721, 30727478.0), (259.0678, 62201900.0), (262.0549, 2275752.8), (264.0505, 86437072.0), (277.0783, 23214194.0), (278.0668, 2161629.0), (279.0738, 1572941184.0), (280.0759, 1717087.5), (297.0844, 215235120.0)]"
2027,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,60.0,,297.0845,"[(78.0336, 2575981.2), (96.0443, 5004259.0), (109.0448, 19694194.0), (121.0396, 1445142.0), (139.0352, 3600415.2), (147.0353, 2325589.5), (159.0416, 38391552.0), (167.0728, 1333044.6), (175.0601, 1661573.5), (180.0682, 1232937.9), (181.0758, 9072159.0), (182.0838, 12128058.0), (184.0557, 22087842.0), (191.0602, 5339019.5), (192.0682, 4597647.0), (195.0553, 1265092.1), (204.0619, 1725951.9), (208.0628, 1213616.0), (209.0709, 11158750.0), (210.0589, 6281123.0), (210.0788, 97579864.0), (211.0666, 39324640.0), (212.0507, 2505190.8), (212.0743, 1908130.8), (213.0823, 1571707.0), (215.0615, 1352535.5), (216.0498, 1581999.8), (216.0621, 1030378.4), (219.0554, 9261914.0), (221.051, 1291390.8), (224.0683, 1241108.9), (229.077, 1883790.4), (230.0652, 1424373.8), (231.0728, 20184142.0), (232.0569, 4202065.5), (234.0525, 8817415.0), (236.0557, 15749621.0), (236.0678, 2104941.8), (237.0656, 3293666.0), (239.0615, 90625224.0), (241.0571, 12438968.0), (244.0445, 1913604.9), (249.0631, 3151411.8), (250.071, 2793190.0), (251.079, 9803494.0), (252.0632, 4594992.0), (257.0518, 2012373.0), (257.072, 9694696.0), (258.06, 3802538.5), (259.0678, 197462336.0), (261.0634, 7067052.0), (262.055, 1833401.2), (263.0418, 1519199.8), (264.0504, 487005216.0), (277.0583, 15561874.0), (277.0782, 7969742.5), (278.0664, 5628366.0), (279.0738, 903732864.0), (280.0768, 1724148.4), (297.0844, 8005541.0)]"
2028,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,75.0,,297.0845,"[(50.0151, 1021350.6), (68.0494, 731536.2), (75.0228, 1080813.2), (78.0337, 8215088.0), (79.0416, 999827.8), (83.0291, 1474518.2), (89.0385, 1116485.5), (96.0443, 14694273.0), (106.0651, 2708189.8), (109.0448, 144348720.0), (110.0599, 899417.3), (119.0291, 3647290.2), (121.0396, 4298308.5), (137.0397, 829271.9), (139.0353, 18447890.0), (140.0492, 3121477.5), (142.0526, 846061.6), (147.0352, 18052754.0), (154.0651, 2575960.8), (155.073, 2347157.0), (157.0445, 1421950.6), (159.0416, 85647304.0), (164.0493, 3213729.0), (166.0652, 1278125.1), (167.0604, 3490713.2), (167.0728, 4054783.0), (175.0603, 3334572.2), (177.0509, 1697712.6), (179.0599, 760580.8), (180.0681, 5095767.0), (181.076, 48351368.0), (182.0838, 28944770.0), (183.0677, 1224851.1), (184.0557, 61502040.0), (185.0447, 1083075.1), (185.0635, 837355.6), (185.071, 2018302.2), (186.0587, 4936341.0), (188.0506, 2789283.8), (189.0384, 1985741.6), (190.0461, 1095625.1), (191.0602, 16146200.0), (192.0681, 11309257.0), (193.0762, 1870302.9), (195.0554, 6033653.0), (197.0507, 1096671.9), (202.047, 1083579.8), (202.0668, 779632.1), (203.0541, 1450497.4), (204.0619, 4638735.0), (207.0417, 794317.3), (208.063, 1739806.8), (209.0445, 3239578.0), (209.071, 44508440.0), (210.0588, 22565306.0), (210.0788, 93867496.0), (211.0666, 65283272.0), (212.0319, 1212058.8), (212.0505, 6057472.5), (212.0744, 3056668.0), (213.0658, 1856545.2), (213.0822, 1041891.2), (214.0451, 2631923.2), (214.054, 1233556.8), (215.0412, 1331925.8), (216.0492, 8589681.0), (216.0617, 2343227.5), (217.0571, 4097262.8), (219.0554, 10841030.0), (219.0663, 1073494.4), (220.051, 895614.6), (221.0508, 3472906.5), (224.0678, 1660620.6), (227.0812, 742882.8), (229.0576, 2550019.2), (229.0768, 2394532.0), (230.065, 5681981.5), (231.0728, 31030096.0), (232.0568, 5624736.0), (234.0524, 15240055.0), (235.0478, 3823375.8), (235.0602, 1854072.8), (236.0556, 133421440.0), (237.0392, 7258844.5), (237.0651, 2485682.2), (238.054, 2000500.5), (239.0614, 69106704.0), (241.0571, 24764308.0), (244.044, 2943254.8), (245.0516, 881598.7), (248.0556, 768696.8), (249.0633, 9849298.0), (250.0711, 5133480.5), (251.0428, 4029185.5), (251.0789, 8295370.5), (252.063, 5437598.5), (257.0522, 6267153.5), (257.0718, 952252.9), (258.0599, 11161333.0), (259.0678, 107622712.0), (260.0562, 1422904.6), (261.0633, 5584825.0), (262.055, 2125005.8), (263.0426, 9541603.0), (264.0504, 578003136.0), (265.0538, 1115816.0), (268.0452, 991853.1), (277.0582, 17003646.0), (277.0781, 3838593.8), (278.0659, 7078094.5), (279.0738, 169998416.0), (281.0531, 3101437.5)]"
2029,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,90.0,,297.0845,"[(50.015, 1191375.4), (51.0228, 1379379.4), (52.0181, 286755.2), (53.0022, 454674.5), (57.0134, 378028.2), (63.0228, 412461.3), (65.0385, 891984.8), (66.0337, 298180.0), (67.0416, 455787.1), (75.0228, 3847311.8), (77.0021, 3386401.2), (78.0338, 12592265.0), (79.0416, 2253796.5), (80.0493, 736512.3), (83.0291, 10352209.0), (89.0385, 5316619.5), (90.0464, 1136670.9), (92.0494, 387208.2), (93.0447, 3018822.5), (95.0292, 1338150.9), (95.0365, 960566.9), (96.0443, 19021010.0), (98.015, 402853.8), (99.0229, 7827575.0), (106.0651, 6484526.5), (107.029, 383188.5), (109.0448, 279441888.0), (110.0482, 287049.6), (110.0601, 422050.0), (112.0393, 424609.1), (115.0542, 890610.3), (117.0571, 404539.6), (119.0291, 13496174.0), (121.0396, 4768032.0), (123.0352, 1207179.6), (127.0353, 979284.3), (128.0619, 945344.6), (129.0569, 287982.1), (133.0259, 1784539.2), (133.0448, 482647.2), (134.0401, 1374473.6), (137.0396, 2652075.5), (139.0353, 19913514.0), (140.0494, 27769600.0), (141.0259, 348562.1), (142.0525, 2990561.2), (145.0258, 2072183.1), (147.0352, 42907080.0), (151.0356, 287892.5), (153.0571, 1164592.2), (154.0651, 9494224.0), (155.0603, 1827148.0), (155.0729, 2945605.5), (156.0682, 478594.8), (157.0448, 5999481.0), (158.0338, 1780773.8), (158.0401, 4509325.0), (159.0416, 50062672.0), (164.0494, 11514606.0), (165.0383, 2324223.0), (165.0447, 2436536.5), (165.0569, 1390945.5), (166.0463, 453673.7), (166.0528, 712989.1), (166.0651, 2834401.5), (167.0603, 17079946.0), (168.0443, 328533.0), (168.0683, 1074695.1), (171.0477, 453335.3), (172.0366, 345423.4), (174.0525, 1588268.2), (175.0604, 2070017.1), (176.0307, 911174.1), (177.0511, 2292552.2), (179.0602, 2835837.5), (180.0681, 7821267.0), (181.076, 106291384.0), (182.0332, 1517852.1), (182.0606, 1687555.8), (182.0838, 18413262.0), (183.0476, 939075.1), (183.0555, 1579808.5), (183.0681, 1259606.8), (184.0557, 72338880.0), (185.0447, 3598741.0), (185.0513, 874554.1), (185.0634, 1257984.6), (185.0707, 4700328.0), (186.0587, 33738588.0), (187.0351, 357794.3), (187.0429, 1287005.4), (188.0431, 383693.4), (188.0506, 2455164.8), (189.0384, 11271088.0), (190.0457, 2648264.8), (190.0536, 392253.4), (191.0603, 16746696.0), (192.0443, 1199548.8), (192.0681, 10816496.0), (193.033, 380590.0), (193.0763, 1145958.9), (195.0553, 9028240.0), (196.043, 876273.5), (197.0507, 6124266.0), (198.0589, 1014498.8), (199.0664, 423533.0), (200.0443, 749957.6), (202.0462, 1843784.9), (202.0663, 777201.9), (203.0539, 3194578.0), (204.0495, 293380.3), (204.0618, 4533444.0), (205.0461, 961704.0), (206.0334, 339550.4), (206.0419, 355053.6), (207.0416, 728243.1), (208.0367, 2232743.2), (208.0631, 2018178.4), (209.0444, 13531232.0), (209.071, 57215156.0), (210.0395, 1981308.8), (210.0589, 35031816.0), (210.0788, 29692888.0), (211.0666, 39531124.0), (212.032, 963654.9), (212.0503, 4409847.5), (212.0742, 2593850.2), (213.0384, 1300375.9), (213.0661, 1939095.1), (214.0448, 4061751.25), (214.0555, 3323664.2), (215.0415, 6513767.5), (216.0495, 18461680.0), (216.0614, 2090121.9), (217.0572, 23045848.0), (219.0554, 4806597.5), (219.0657, 390974.0), (220.0506, 1066946.1), (221.051, 4209275.0), (224.0678, 923611.1), (227.062, 848128.9), (228.0495, 474031.2), (229.0575, 5097075.5), (229.077, 1128217.5), (230.065, 9920793.0), (231.0728, 13653723.0), (232.0568, 2926466.8), (233.053, 2073585.5), (234.052, 6537183.0), (235.0478, 20432744.0), (235.0595, 1380738.1), (236.0556, 222096368.0), (237.0394, 14947774.0), (237.0639, 1620815.8), (238.0538, 2345999.8), (239.0614, 24439756.0), (241.0571, 15672661.0), (244.0439, 2103964.5), (245.0521, 1733439.1), (248.0387, 298766.0), (248.0557, 1252575.1), (249.0634, 15736698.0), (250.0712, 3024044.5), (251.0425, 4985767.0), (251.0788, 2021082.8), (252.0623, 1380034.4), (253.0581, 2708393.0), (257.052, 6796334.0), (258.0599, 8994554.0), (259.0677, 20138632.0), (260.0555, 1347080.8), (261.0631, 1193372.4), (262.0552, 792592.1), (263.0426, 18285776.0), (264.0505, 240063104.0), (265.0542, 348957.5), (268.045, 2222653.2), (277.0583, 5722875.0), (277.0777, 804529.8), (278.0656, 2225862.5), (279.0739, 14922514.0), (281.0531, 4877528.5)]"
2030,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,120.0,,297.0845,"[(50.0151, 3185019.8), (51.0229, 1647470.6), (53.0022, 1124790.0), (53.0386, 353164.0), (57.0135, 5934071.5), (59.0291, 4380151.5), (62.0151, 792554.2), (63.0229, 7628872.0), (64.0181, 279646.8), (65.026, 1574093.1), (65.0386, 2059081.4), (66.0338, 802090.8), (67.0178, 407554.1), (67.0417, 1184859.5), (68.0495, 363244.3), (74.015, 887267.2), (75.004, 1155240.6), (75.0229, 6584827.0), (76.0181, 1269503.9), (77.0021, 12921774.0), (77.0385, 1046956.5), (78.0338, 17417154.0), (79.0416, 3973149.0), (79.0542, 1246706.1), (80.0494, 389857.8), (81.0135, 927991.2), (83.0291, 91322592.0), (87.023, 1009769.1), (89.0385, 26219120.0), (90.0464, 4727990.0), (91.0417, 287012.8), (91.0542, 434747.3), (92.0368, 2777134.5), (93.0135, 5800262.0), (93.0448, 3226143.2), (95.0292, 2158804.2), (95.0366, 1182248.6), (95.0491, 1215864.9), (96.0444, 15262522.0), (98.0151, 9871327.0), (99.0229, 68304056.0), (102.0465, 454857.0), (103.0291, 1093187.0), (103.0541, 1149055.4), (104.0496, 289501.8), (105.0446, 1375606.0), (106.0652, 9133532.0), (107.0292, 3857959.8), (108.0369, 2580953.0), (109.0448, 276981856.0), (110.0482, 307367.2), (113.0385, 5878057.0), (114.0275, 749334.1), (114.0338, 2144383.8), (115.0416, 1311842.6), (115.0543, 3656379.8), (116.0494, 1118647.0), (117.0573, 1813477.5), (119.0292, 19514798.0), (120.0371, 718600.4), (121.0396, 1845117.8), (123.0231, 317616.2), (123.0353, 2414678.2), (124.0181, 333205.5), (125.0199, 2370069.5), (126.0464, 926928.4), (127.0354, 2592487.0), (127.0541, 3573224.0), (128.0495, 3796370.5), (128.062, 2212478.2), (129.0447, 1074153.4), (129.0572, 1642970.6), (130.0652, 1130841.2), (131.0296, 1108661.2), (132.0181, 2489634.5), (132.037, 3685745.5), (132.0444, 372164.0), (133.026, 1422696.5), (133.0448, 3689246.8), (134.04, 2859852.0), (135.0478, 2777373.5), (136.0318, 925169.2), (136.0433, 1091335.2), (137.0391, 5588932.5), (138.0276, 4648713.0), (138.0338, 1376171.1), (138.0464, 1453862.0), (139.0354, 4687284.0), (139.0416, 1626526.6), (139.0541, 2048163.8), (140.0495, 113095808.0), (141.0259, 3919541.5), (141.0448, 1230437.5), (141.0573, 1617334.1), (142.0526, 4417707.5), (143.0292, 844693.6), (144.0182, 741889.9), (144.0241, 415835.4), (144.0372, 277783.5), (145.026, 11283480.0), (145.0648, 4931433.0), (146.0402, 378289.9), (146.0601, 2287845.8), (147.0353, 28932798.0), (148.0183, 288588.2), (150.0341, 395445.3), (151.0355, 2768628.2), (151.0413, 292707.3), (152.0497, 1137189.6), (153.0573, 7991132.5), (154.0651, 33905932.0), (155.0603, 16458580.0), (156.0182, 379736.2), (156.037, 810485.9), (156.0681, 1311018.6), (157.0449, 24579904.0), (157.052, 2231372.5), (158.0338, 4095791.0), (158.04, 27968690.0), (159.0417, 3497533.2), (159.048, 8847146.0), (159.0551, 1280391.9), (160.0366, 834504.4), (160.0433, 2185298.2), (162.0277, 4658503.5), (163.023, 370743.1), (163.0355, 661420.3), (163.0418, 1289929.0), (164.0495, 30567654.0), (165.0385, 4360603.0), (165.0449, 5279114.0), (165.0571, 2497896.5), (166.0462, 1061089.9), (166.0526, 10642456.0), (166.0647, 1942291.5), (167.0604, 28681440.0), (168.0245, 362011.2), (168.0444, 739764.7), (168.0683, 1825568.0), (169.026, 911170.1), (169.0324, 1403492.4), (170.0212, 2518042.5), (170.0403, 1486899.8), (170.0601, 1512450.4), (171.0479, 1703551.9), (171.0551, 326932.9), (172.0306, 387866.7), (172.0373, 708286.1), (172.0558, 758204.4), (174.034, 1296670.9), (174.0523, 1998962.1), (175.0353, 822151.9), (176.0306, 3192833.8), (177.0512, 1280786.0), (179.0604, 17348528.0), (180.0682, 17877886.0), (181.076, 92969512.0), (182.0337, 11530945.0), (182.0405, 5479663.5), (182.0598, 1581467.9), (182.0844, 1476096.9), (183.0289, 1514047.5), (183.0479, 5372439.0), (183.0555, 3480176.0), (183.0679, 333784.0), (184.0558, 26344612.0), (184.063, 1609763.0), (185.0442, 3842642.0), (185.0512, 1842216.6), (185.0634, 1288743.9), (185.071, 2317649.0), (186.0588, 56732024.0), (187.0355, 687079.3), (187.0429, 1603413.6), (188.0305, 1932377.1), (188.0432, 385936.0), (188.0507, 2218628.8), (189.0384, 24155184.0), (190.0333, 932031.4), (190.0458, 8936960.0), (190.053, 2069993.5), (191.0414, 2245587.0), (191.0604, 7176460.5), (192.0445, 1082826.8), (192.0683, 4285364.5), (193.0323, 833522.8), (194.0407, 1280587.8), (195.035, 440459.3), (195.0481, 385870.9), (195.0553, 1926019.8), (196.0363, 933222.4), (197.051, 11490425.0), (199.0664, 1996413.9), (200.0442, 1635139.1), (202.0462, 4509410.0), (203.0538, 2886092.5), (204.0492, 433325.8), (205.046, 1589599.8), (206.0334, 599362.8), (206.0415, 2878440.5), (208.0368, 10054497.0), (208.0633, 3845014.5), (209.0447, 7555726.0), (209.0519, 4241945.5), (209.071, 20350858.0), (210.0404, 5272501.5), (210.0589, 21700914.0), (211.0667, 6237591.5), (212.0504, 1148199.9), (213.0377, 3124493.2), (214.0452, 1774362.2), (214.0543, 1076163.0), (215.0416, 20632306.0), (216.0494, 6081513.0), (217.0573, 42890012.0), (221.051, 892287.9), (222.0529, 1495192.1), (227.0617, 1098455.4), (228.0493, 2642722.8), (229.0574, 3922983.8), (230.0644, 2036963.4), (231.073, 1042894.1), (233.0527, 1980159.8), (235.0478, 34587300.0), (236.0556, 39445052.0), (237.0394, 2163554.2), (237.0634, 794725.7), (238.0535, 878020.4), (239.0615, 1761468.6), (241.0568, 1116321.2), (245.0523, 1487923.4), (248.0553, 1027734.2), (249.0635, 7852739.5), (251.0426, 817184.1), (253.0582, 966263.0), (257.0523, 1845615.9), (258.0599, 416910.0), (263.0426, 4673574.5), (264.0505, 5241590.0), (277.0587, 448375.1)]"
2031,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,150.0,,297.0845,"[(50.0151, 5837501.0), (51.0229, 3415969.8), (52.0181, 1296659.2), (52.0307, 413674.1), (53.0022, 1393024.2), (53.0386, 1976617.9), (53.9975, 897868.4), (57.0135, 29041948.0), (59.0291, 12376186.0), (61.0072, 1285430.4), (62.0151, 4508949.0), (63.0229, 33326208.0), (64.0181, 1329991.6), (64.0307, 961961.9), (65.0022, 368155.1), (65.026, 968352.3), (65.0386, 2953025.2), (66.0338, 1537300.4), (66.0464, 283973.2), (67.0416, 1350093.9), (67.9892, 322641.7), (68.0495, 273496.2), (68.9947, 1356500.5), (69.0135, 958031.8), (71.0291, 223871.4), (74.015, 6466605.0), (75.004, 3839599.2), (75.0229, 12593564.0), (76.0181, 3360279.2), (76.0306, 1011939.8), (77.0021, 8313128.0), (77.0385, 4078864.0), (78.0338, 16132240.0), (78.0463, 959765.3), (79.0177, 216740.3), (79.0416, 2723252.5), (79.0541, 1805970.5), (80.0494, 795318.6), (81.0135, 4284919.0), (81.0334, 264372.9), (82.0213, 187723.6), (82.0287, 168433.0), (83.0291, 150355216.0), (84.037, 435348.3), (86.0151, 1380107.0), (87.0229, 7742964.5), (88.0119, 990921.1), (88.0181, 2368176.0), (88.0307, 3369796.5), (89.0385, 40773440.0), (90.0339, 1661822.5), (90.0464, 3522132.5), (91.0416, 982338.9), (91.0541, 734470.4), (92.0057, 398992.5), (92.0258, 249687.3), (92.0369, 3532789.2), (92.0495, 316740.2), (93.0135, 16339428.0), (93.0447, 2022306.8), (94.0213, 1337063.6), (95.0291, 1188856.1), (95.0491, 6544678.5), (96.0443, 12070639.0), (98.0151, 47038264.0), (99.0229, 84717280.0), (100.0182, 1794045.5), (100.0306, 371165.4), (101.0197, 1009090.9), (101.0386, 929920.9), (102.0337, 806346.6), (102.0463, 1992454.5), (103.0291, 1013389.6), (103.0414, 239761.4), (103.0542, 2767129.0), (104.0494, 1599530.0), (105.0134, 681463.4), (105.0447, 4892184.5), (106.0213, 1420806.2), (106.0651, 4715321.0), (107.0291, 12107774.0), (108.037, 7294456.5), (109.0448, 111073384.0), (111.0229, 1860285.5), (112.0119, 1007485.4), (112.0181, 1160292.2), (112.0309, 965431.5), (113.0385, 35552016.0), (114.0279, 1437347.9), (114.0338, 10323012.0), (114.0464, 1330092.5), (115.0416, 2619786.8), (115.0542, 3681628.8), (116.0496, 1834848.6), (117.0135, 696954.5), (117.0446, 323663.9), (117.0572, 1653315.2), (118.0213, 793338.8), (118.0525, 417284.7), (119.0103, 771932.9), (119.0291, 6691563.5), (119.0492, 890837.9), (120.0206, 296340.3), (120.037, 655058.7), (120.0443, 253006.9), (121.0396, 363204.3), (122.015, 267108.2), (123.0103, 415044.5), (123.0228, 2289017.0), (123.0353, 3892540.8), (124.0182, 2792736.0), (124.0554, 275470.1), (125.0197, 4106644.5), (125.0386, 2602366.0), (126.0274, 657225.4), (126.0464, 7314522.5), (127.0354, 4392493.0), (127.0413, 2006803.4), (127.0542, 13249925.0), (128.0494, 9525575.0), (128.062, 2071990.9), (129.0446, 4778252.0), (129.0572, 1491677.4), (130.0402, 1159600.0), (130.0652, 749393.8), (131.0291, 9684607.0), (132.0181, 2969690.2), (132.0242, 1132285.6), (132.037, 9520198.0), (132.0445, 1224194.6), (133.0259, 1004816.5), (133.0322, 1012636.4), (133.0448, 5897392.0), (134.04, 1970315.2), (135.0236, 265797.0), (135.0478, 3024611.2), (136.0176, 174654.5), (136.0317, 2035913.9), (136.043, 1339947.0), (137.0386, 9145893.0), (138.0275, 6850878.0), (138.0339, 6169051.0), (138.0463, 1947501.9), (139.0229, 1086589.1), (139.0356, 1114364.4), (139.0417, 4907702.0), (139.054, 1959448.5), (140.0494, 83225424.0), (141.0137, 788755.8), (141.0258, 3195740.8), (141.0446, 1320430.6), (141.0572, 1944519.8), (142.0215, 826147.3), (142.0527, 1913531.9), (143.0103, 2063941.9), (143.0292, 2618544.2), (143.0366, 374024.1), (144.0184, 272459.9), (144.0244, 682249.2), (144.0366, 1376264.1), (144.0443, 291108.2), (145.026, 7276278.0), (145.032, 888563.2), (145.0648, 9813913.0), (146.0151, 238143.6), (146.0401, 974886.9), (146.0601, 2923715.0), (147.023, 1210191.5), (147.0353, 6681222.0), (148.0182, 3655001.2), (148.0307, 1124499.8), (149.0198, 1175001.6), (150.0151, 726600.1), (150.0341, 1420142.6), (150.0476, 1379885.8), (151.0353, 4089109.8), (151.0419, 1056013.2), (152.0495, 3923852.2), (153.0446, 1211818.1), (153.0573, 11586586.0), (154.0651, 19610740.0), (155.0292, 1654118.1), (155.0603, 26461704.0), (156.0181, 1132147.2), (156.0238, 410362.2), (156.0369, 2839878.0), (156.0435, 273792.5), (157.0261, 950531.6), (157.0448, 18541500.0), (157.0521, 4778161.0), (158.0341, 2035503.9), (158.04, 33163570.0), (159.0416, 435154.0), (159.0479, 5700797.0), (159.0554, 1430704.6), (160.0372, 535777.1), (160.0431, 1886617.9), (161.0197, 2304686.0), (161.0397, 907162.2), (162.0276, 9416426.0), (162.034, 1453435.9), (163.0231, 1360897.4), (163.0351, 1142244.9), (163.0416, 1977854.6), (164.031, 1465082.5), (164.0495, 17455674.0), (165.0384, 1361207.9), (165.0448, 5786482.5), (165.0572, 967146.1), (166.0463, 1060796.0), (166.0525, 15613984.0), (166.0651, 1156830.9), (167.0291, 899985.9), (167.0419, 1276762.9), (167.0603, 6373503.0), (168.0248, 1873809.6), (168.037, 771815.1), (168.0445, 1258641.6), (168.0681, 885042.8), (169.0258, 615351.1), (169.0322, 2567135.0), (170.0212, 4444760.5), (170.04, 1638781.1), (170.06, 3437388.8), (171.0353, 326442.8), (171.0477, 804851.8), (171.0547, 321849.8), (172.0303, 765892.8), (172.0554, 627385.8), (173.0512, 744059.2), (174.0345, 384780.3), (174.0526, 645804.2), (175.0355, 2484905.2), (176.0307, 3112252.8), (177.0447, 668581.4), (178.0395, 223158.6), (179.0603, 26623222.0), (180.056, 1754015.9), (180.0682, 8440603.0), (181.0261, 1392974.5), (181.076, 20263184.0), (182.0335, 5267482.0), (182.0402, 10752691.0), (182.0599, 674251.0), (183.0286, 373741.1), (183.0353, 731988.3), (183.0478, 2332440.5), (183.0554, 1959851.6), (184.0557, 3688046.8), (184.0633, 709479.6), (185.0516, 2198811.8), (186.0274, 2115389.8), (186.035, 1910090.5), (186.0587, 9153609.0), (187.0227, 396815.9), (187.0428, 270771.4), (188.0307, 2354898.8), (188.0505, 2383942.8), (189.0381, 8023591.0), (189.0451, 1257813.8), (190.0336, 348051.4), (190.0457, 4564124.0), (190.0529, 1039594.4), (191.0413, 3394348.5), (191.0604, 1136680.0), (192.0682, 854317.6), (193.0324, 1464176.4), (194.0412, 298422.9), (195.0348, 414148.7), (195.0555, 863911.1), (196.0437, 276551.8), (197.0509, 5675660.5), (198.0462, 351315.0), (199.0666, 890271.1), (200.031, 938247.7), (202.0461, 2814343.5), (206.0413, 3080455.5), (207.0289, 1027434.6), (208.0366, 3837095.5), (208.063, 871925.2), (209.0513, 4452996.0), (209.0707, 1259422.4), (210.0403, 425370.6), (210.0589, 4006281.2), (211.0667, 259878.4), (213.0382, 962336.4), (215.0414, 7353369.0), (216.0492, 370369.4), (217.0572, 8739614.0), (222.0534, 276055.3), (227.0416, 277977.4), (228.0494, 1639017.1), (229.0574, 806681.4), (235.0478, 5578270.5), (236.0562, 773369.9)]"
2032,eawag_0775,1869,CC1=C(C=CC=C1NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,[M + H]+,Unknown (LCMS),P,180.0,,297.0845,"[(50.0151, 10250281.0), (51.0229, 5651680.5), (52.0182, 2571754.2), (52.0308, 834160.1), (53.0022, 3035659.5), (53.0386, 4922672.0), (53.9974, 1172527.9), (56.0495, 169043.6), (57.0135, 66498088.0), (59.0292, 12776052.0), (61.0072, 4975863.5), (62.0151, 15528155.0), (63.0229, 72937928.0), (64.0182, 3064660.8), (64.0307, 2298480.2), (65.0022, 1521920.2), (65.026, 1560074.6), (65.0386, 5405036.5), (66.0338, 1398189.6), (66.0463, 357901.2), (67.0417, 1494237.6), (67.9893, 348039.3), (68.9947, 3915265.5), (69.0135, 2442910.0), (74.0151, 20789000.0), (75.004, 7599876.0), (75.0229, 27957788.0), (76.0181, 4935796.5), (76.0307, 2685070.5), (77.0021, 3081147.2), (77.0385, 7860978.5), (78.0338, 10281412.0), (78.0464, 1957608.1), (79.0178, 687323.9), (79.0417, 1707844.9), (79.0542, 1595127.1), (80.0495, 733613.5), (81.0135, 11016672.0), (81.0335, 986063.4), (82.0213, 830722.4), (83.0291, 114082064.0), (84.037, 952074.5), (85.0071, 1536573.375), (86.0151, 8293318.5), (87.0229, 19338160.0), (88.0119, 2701312.8), (88.0182, 7011476.0), (88.0307, 7099497.0), (89.0386, 34317260.0), (90.0338, 2766977.0), (90.0464, 2008729.0), (91.0417, 824817.4), (91.0542, 703159.3), (92.0057, 3026324.0), (92.0256, 230959.9), (92.037, 2072475.9), (92.0493, 332613.9), (93.0135, 17708668.0), (93.0447, 1133074.1), (94.0214, 2482066.0), (95.0291, 1458337.2), (95.0491, 11935284.0), (96.0443, 6559945.5), (98.0151, 86438104.0), (99.0041, 3112472.5), (99.0229, 49876332.0), (100.0181, 4716745.0), (100.0308, 1312473.6), (101.0197, 1190405.4), (101.0386, 2066411.6), (102.0339, 2057036.5), (102.0464, 2889617.5), (103.0291, 765588.0), (103.0416, 366547.4), (103.0542, 1561742.5), (104.0494, 1937414.4), (105.0135, 2889572.8), (105.0447, 9844004.0), (106.0213, 5252779.5), (106.0651, 1731612.9), (107.0292, 18779126.0), (108.0369, 3917211.2), (109.0448, 24818942.0), (110.015, 1618513.5), (111.0229, 4872310.0), (112.012, 2098924.8), (112.0182, 2997629.8), (112.0308, 1717050.6), (113.0386, 41022852.0), (114.028, 1680222.2), (114.0338, 13377483.0), (114.0464, 1033945.2), (115.0416, 3032904.8), (115.0542, 2405790.0), (116.0495, 794043.1), (117.0134, 1715148.9), (117.0572, 396985.1), (118.0213, 1617862.8), (118.0525, 398323.7), (119.0101, 367085.0), (119.0292, 1089686.8), (119.0492, 1777387.4), (120.0206, 285796.8), (120.0369, 953773.9), (120.0444, 880956.7), (122.015, 2569731.2), (123.0103, 1790703.1), (123.0229, 5168165.0), (123.0352, 2823975.0), (124.0182, 5846869.5), (124.0556, 350780.8), (125.0198, 4780620.5), (125.0386, 5612668.0), (126.0464, 15876795.0), (127.0354, 2484123.2), (127.0416, 2885699.8), (127.0542, 8911532.0), (128.0495, 6326307.0), (128.062, 1018595.4), (129.0447, 8120045.0), (130.0401, 1723521.2), (131.0292, 17952202.0), (132.0189, 2087734.375), (132.0243, 3284555.0), (132.037, 5059314.5), (132.0444, 986618.6), (133.0264, 280864.1), (133.0323, 747109.7), (133.0448, 3857912.5), (134.0401, 892405.7), (135.0229, 247654.8), (135.0478, 1437015.8), (136.0188, 196162.8), (136.0315, 1488254.4), (136.0431, 200290.4), (137.0387, 5110621.5), (138.0276, 4091764.2), (138.0338, 8278820.0), (139.023, 405221.0), (139.0417, 4403742.5), (139.054, 2765686.0), (140.0495, 29835264.0), (141.0135, 1945537.1), (141.0259, 1738638.0), (141.0447, 819534.9), (141.0571, 360469.1), (142.0213, 1389281.8), (142.0526, 853552.6), (143.0105, 2208379.8), (143.0292, 3289924.2), (143.0363, 391171.8), (143.0489, 1380962.25), (144.0246, 432999.3), (144.0369, 1391391.8), (144.0446, 310648.7), (145.026, 2486355.0), (145.0323, 379414.4), (145.0648, 4171667.5), (146.0151, 1702770.4), (146.0402, 700592.6), (146.06, 1405843.6), (147.0103, 2400038.25), (147.0231, 1006086.8), (147.0353, 1114944.8), (148.0181, 4000265.5), (148.0305, 1192542.5), (149.0197, 1358340.1), (150.0151, 676818.8), (150.034, 1190628.6), (150.0475, 334886.8), (151.0354, 2827837.8), (151.0417, 1383703.6), (152.0494, 4453283.0), (153.0446, 1663018.8), (153.0573, 8400634.0), (154.0652, 5013100.5), (155.0291, 4545667.5), (155.0604, 12531930.0), (156.0181, 923725.7), (156.0244, 1476214.9), (156.037, 1164273.4), (156.0434, 265101.2), (157.0262, 349416.2), (157.0448, 5558146.5), (157.0522, 3259244.0), (158.0401, 18890592.0), (159.0479, 778889.7), (159.0552, 414238.0), (160.043, 411253.0), (161.0197, 1447621.0), (161.0396, 321919.4), (162.0275, 4183230.8), (162.034, 2163993.8), (163.0227, 877972.6), (163.0356, 336996.1), (163.0417, 1129735.0), (164.0307, 358303.4), (164.0494, 5892035.5), (165.0383, 359277.8), (165.0445, 2643175.5), (165.0568, 267076.5), (166.0462, 748869.9), (166.0526, 7075399.0), (167.0295, 244893.1), (167.0415, 789075.3), (167.0603, 1056074.2), (168.0244, 1451029.6), (168.0369, 724275.4), (168.0443, 874604.9), (169.0257, 653192.6), (169.0325, 1090708.9), (170.0211, 1213887.6), (170.0401, 714863.9), (170.0601, 4799630.0), (171.0352, 293296.1), (171.0482, 313798.2), (172.0306, 280608.1), (175.0354, 1735419.6), (176.0305, 1159444.8), (177.0445, 282661.1), (178.0402, 328782.5), (179.0604, 15480215.0), (180.0556, 1295752.9), (180.0682, 1023305.3), (181.0257, 340284.2), (181.0761, 1784219.2), (182.0338, 622512.4), (182.0402, 8213288.0), (183.0358, 242806.9), (183.048, 900259.8), (183.0555, 344490.2), (184.0553, 239525.3), (186.0276, 810015.8), (186.035, 747544.4), (186.0592, 244094.6), (187.0228, 707317.4), (188.0307, 780435.7), (188.0506, 754267.6), (189.0383, 1057656.0), (189.0452, 849013.9), (190.0454, 386646.9), (190.0528, 197057.6), (191.0412, 1277476.2), (193.0325, 839317.1), (195.0554, 285796.7), (197.0509, 1066489.5), (200.0307, 811517.8), (202.0464, 337460.6), (206.0408, 375345.0), (207.029, 865026.3), (209.0512, 1066781.2), (210.0588, 386791.8), (215.0413, 884064.4), (217.0569, 298797.7), (228.0492, 375330.2), (235.0476, 228396.1)]"
2039,eawag_0624,1871,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3,[M + H]+,Unknown (LCMS),P,15.0,,289.1102,"[(289.1099, 1414301056.0)]"
2040,eawag_0624,1871,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3,[M + H]+,Unknown (LCMS),P,30.0,,289.1102,"[(81.0698, 4246458.0), (95.0853, 1865866.6), (109.0647, 2919832.8), (182.0366, 4417816.0), (197.1193, 2258739.5), (225.102, 3554533.0), (225.1384, 8017942.0), (226.1464, 3581790.2), (230.0725, 1597115.6), (232.0887, 12843544.0), (235.063, 2964445.8), (253.1333, 24712612.0), (254.1412, 31725560.0), (261.0788, 3857459.5), (261.1151, 19575682.0), (289.1098, 1330739840.0)]"
2041,eawag_0624,1871,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3,[M + H]+,Unknown (LCMS),P,45.0,,289.1102,"[(67.0542, 7083750.0), (79.0541, 4820268.5), (81.0698, 37893832.0), (93.0698, 1173557.4), (95.0854, 10232722.0), (96.0807, 5213451.5), (109.0647, 5237577.0), (110.0963, 5767599.0), (120.0806, 1237996.9), (140.026, 1990195.2), (147.0677, 1706816.1), (148.0757, 1076545.6), (152.0261, 5254069.5), (154.0416, 18780538.0), (164.0259, 4884298.5), (166.0417, 2824479.8), (167.0131, 3334462.5), (167.0368, 1362210.2), (169.0885, 1077648.8), (172.0631, 1849699.4), (172.0991, 1025621.1), (178.0416, 6078386.0), (179.0369, 4320782.5), (180.0209, 4295108.5), (181.0526, 2102632.0), (181.0885, 1318964.8), (182.0365, 19283166.0), (182.0962, 1520116.2), (183.0918, 1839136.5), (183.1043, 1091317.1), (185.1073, 531642.9), (190.0417, 1184863.5), (192.0573, 810264.3), (193.0525, 2586220.5), (194.0963, 1257808.1), (195.0684, 2469023.2), (195.1041, 2508788.0), (196.1118, 5772129.0), (197.1073, 6719818.5), (197.1197, 29371394.0), (198.115, 3448633.8), (198.1276, 7473273.5), (199.0864, 2288182.8), (200.0941, 3142370.8), (202.0413, 1458276.0), (203.0493, 1300051.1), (204.0574, 3439592.5), (207.0683, 1915460.8), (208.112, 3104754.2), (209.0475, 2271362.0), (209.1199, 4459377.5), (210.1152, 1404904.2), (211.1227, 1214924.1), (212.0941, 1638835.5), (213.1021, 10621663.0), (216.0575, 2000028.9), (217.0653, 2844234.5), (218.0608, 1525702.5), (218.0731, 2957675.5), (219.0684, 1329720.0), (220.0886, 1628466.1), (223.0634, 1179140.4), (225.1021, 37518612.0), (225.1384, 51054572.0), (226.1099, 20824082.0), (226.1462, 24292060.0), (229.0648, 814046.6), (230.0729, 7900088.0), (231.0805, 1925349.8), (232.0886, 61442176.0), (233.0841, 7317335.0), (233.0965, 6666408.5), (234.1042, 1096655.5), (235.0631, 24376416.0), (237.1148, 1631330.8), (239.1175, 3787151.5), (244.0887, 9213000.0), (245.0842, 1735703.5), (246.0917, 4976433.5), (247.0632, 1460168.5), (253.1334, 108812600.0), (254.1412, 78507936.0), (259.1004, 1692990.4), (260.0834, 938590.4), (260.1074, 813477.4), (261.0788, 24678320.0), (261.115, 50383552.0), (289.1099, 511465408.0)]"
2042,eawag_0624,1871,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3,[M + H]+,Unknown (LCMS),P,60.0,,289.1102,"[(56.0496, 347721.2), (58.0288, 2068481.9), (65.0385, 2253681.2), (66.0465, 248162.7), (67.0541, 20056930.0), (68.0494, 879218.2), (69.0698, 1478657.9), (70.065, 481319.6), (77.0384, 972831.1), (79.0541, 19170690.0), (80.0494, 1195428.1), (81.0698, 70374280.0), (82.065, 3929274.2), (83.0854, 1026235.9), (91.0541, 2935763.8), (93.0698, 4198926.5), (94.065, 340727.5), (95.049, 1405007.8), (95.073, 866748.0), (95.0854, 13032562.0), (96.0807, 7505124.5), (103.0541, 374863.4), (105.0448, 411429.5), (105.0698, 384457.3), (106.0651, 319669.5), (108.0807, 477264.9), (109.0648, 1727161.0), (110.0964, 7817505.0), (116.0492, 218649.5), (117.0571, 5207431.0), (118.0648, 1368018.0), (119.0602, 237945.8), (119.0728, 934904.2), (120.0806, 1761038.4), (125.0152, 1092026.8), (126.0227, 300059.8), (127.0307, 253520.0), (128.0617, 287415.4), (130.065, 1855222.8), (131.0728, 3325325.2), (132.068, 1175766.4), (139.0181, 382675.5), (140.0259, 3835394.2), (142.065, 260393.9), (143.0602, 1767325.8), (143.0729, 1780580.0), (144.0682, 1251827.0), (144.0807, 2154514.5), (145.076, 276568.3), (145.0889, 258851.0), (146.0836, 986446.8), (147.0679, 3047915.8), (148.0756, 489165.4), (150.0103, 1383375.4), (151.0182, 1076977.0), (152.026, 9957674.0), (154.0417, 36191768.0), (155.0727, 1466269.2), (155.0856, 323539.1), (156.0675, 275088.2), (156.0805, 1346423.5), (157.0759, 970629.8), (157.0884, 1093169.5), (158.0837, 234022.8), (158.0968, 214375.4), (159.0915, 501766.8), (160.0993, 863663.4), (162.0105, 212213.0), (164.0259, 16357640.0), (165.0216, 1526760.2), (165.0337, 1387437.9), (165.0697, 1241354.9), (166.0416, 5312724.5), (166.0773, 337621.8), (167.0131, 10265830.0), (167.0368, 1490146.2), (167.073, 2856734.2), (167.0854, 900188.0), (168.0212, 399916.9), (168.0808, 6158577.0), (168.0925, 309369.8), (169.0769, 1693449.0), (169.0884, 12072548.0), (170.0839, 1029260.5), (170.096, 1888017.6), (171.0915, 5694074.0), (171.104, 938465.1), (172.0629, 8934902.0), (172.0993, 9085619.0), (175.0305, 352331.4), (176.0258, 295631.3), (177.0337, 1440666.8), (178.0416, 17214532.0), (179.0369, 11873880.0), (179.0497, 985057.0), (179.0852, 1022425.9), (180.0209, 6110497.5), (180.0449, 2620176.5), (180.0573, 382078.0), (180.0805, 3456053.5), (180.0934, 941088.8), (181.0527, 1381823.0), (181.0757, 1141660.1), (181.0885, 8002615.0), (182.0365, 12991484.0), (182.0841, 3685109.2), (182.0963, 10271096.0), (183.0917, 10131572.0), (183.1039, 7917913.0), (184.0994, 4904358.5), (184.1116, 1923598.9), (185.1072, 6256066.0), (185.1197, 838733.6), (189.0341, 292004.3), (190.0417, 4806136.5), (191.0495, 4140143.0), (192.0447, 821174.2), (192.0571, 2641737.8), (193.0526, 4388833.0), (193.0882, 538269.3), (194.0367, 1079442.0), (194.0963, 6850738.0), (195.0683, 2184043.5), (195.0914, 1027823.6), (195.1041, 5780047.5), (196.0994, 1322974.9), (196.1119, 18065672.0), (197.1072, 41530584.0), (197.1197, 64455320.0), (198.115, 15692938.0), (198.1275, 29347688.0), (199.0863, 9209650.0), (199.1354, 1058382.9), (200.0942, 10554973.0), (201.0337, 1081997.1), (202.0415, 6284728.5), (203.0368, 2677775.0), (203.0492, 4556324.5), (204.045, 1101748.2), (204.0573, 14125766.0), (205.0529, 1735188.5), (206.0367, 366195.4), (206.0601, 932121.8), (207.0683, 8905621.0), (207.1041, 902054.5), (208.112, 8029422.0), (209.0471, 3719324.2), (209.1073, 1883245.1), (209.1198, 5579797.0), (210.079, 295788.6), (210.1151, 3314778.0), (210.127, 945237.6), (211.0862, 2863555.0), (211.1228, 6595563.5), (212.0942, 5091231.5), (213.102, 22066868.0), (214.0415, 1220879.625), (215.0499, 1926306.6), (216.0574, 5874749.0), (217.0527, 6072448.5), (217.0653, 8824324.0), (218.0605, 11941272.0), (218.0729, 4716355.5), (219.0683, 3295748.2), (220.0887, 1340134.2), (221.0471, 866475.4), (222.0907, 271914.2), (223.0634, 268253.5), (223.1225, 2434343.8), (224.0941, 279979.5), (224.1054, 274339.3), (224.1308, 415860.0), (225.1021, 104556200.0), (225.1384, 63832608.0), (226.1098, 48465040.0), (226.1462, 23471858.0), (228.0568, 2289544.0), (229.0648, 1103960.8), (230.0729, 8391476.0), (231.0684, 2931781.0), (231.0806, 2415334.5), (232.0885, 46371888.0), (233.0473, 773606.1), (233.084, 14365878.0), (233.0962, 4911046.5), (234.1043, 866041.9), (235.063, 23855532.0), (236.1065, 1182526.5), (237.1141, 1551343.2), (239.1174, 6930939.0), (242.073, 915881.2), (243.0691, 302491.2), (244.0528, 410981.7), (244.0886, 5511566.0), (245.0603, 451301.1), (245.0837, 7943008.0), (246.0919, 7601071.5), (247.0628, 2392131.0), (253.1333, 77582992.0), (254.1411, 22706376.0), (259.063, 959151.5), (259.0992, 2860377.0), (260.0831, 372258.9), (261.0787, 19387990.0), (261.115, 19897898.0), (272.0841, 260049.1), (273.0782, 458898.7), (274.0868, 382938.9), (289.1099, 62067636.0)]"
2043,eawag_0624,1871,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3,[M + H]+,Unknown (LCMS),P,75.0,,289.1102,"[(56.0496, 393142.4), (58.0287, 2358218.5), (65.0385, 2503852.0), (66.0464, 395573.8), (67.0416, 1156393.1), (67.0542, 22973416.0), (68.0494, 1823083.8), (69.0698, 459651.0), (70.065, 457019.7), (77.0384, 1369433.6), (79.0541, 26076342.0), (80.0494, 1370855.5), (80.062, 227185.2), (81.0698, 50243508.0), (82.065, 3536043.5), (83.0854, 286185.7), (89.0384, 850511.9), (91.0541, 6286227.5), (93.0571, 265164.8), (93.0697, 4151274.2), (94.065, 1075422.4), (95.0491, 3798851.2), (95.0728, 802654.8), (95.0854, 5752580.5), (96.0807, 4438653.0), (103.0541, 292340.8), (104.0492, 277823.1), (105.0446, 1528212.8), (106.065, 230881.3), (108.0807, 353622.3), (109.0646, 910335.8), (110.0964, 2658778.2), (112.007, 245542.3), (115.0538, 462916.4), (116.0493, 410495.8), (117.0571, 11485059.0), (118.065, 3325080.5), (119.0729, 1997021.0), (120.0806, 1734533.5), (125.0151, 3352606.2), (126.023, 417881.8), (127.0309, 397162.0), (128.0619, 353205.3), (129.0572, 306191.2), (129.0698, 1124069.1), (130.065, 3814249.2), (131.0728, 5757548.0), (132.0679, 981100.0), (132.0806, 262992.1), (134.0601, 391517.1), (138.0105, 1667548.4), (139.0181, 2479283.8), (140.0259, 5438299.5), (140.0493, 388423.9), (141.0697, 1336436.8), (142.0651, 1227340.8), (142.0776, 419625.7), (143.0603, 7356015.0), (143.0728, 4777046.5), (144.0682, 3889687.8), (144.0807, 6377920.0), (145.076, 835609.2), (145.0885, 1060018.8), (146.0598, 383352.8), (146.0836, 1433585.4), (147.0677, 3475118.2), (149.0148, 301809.2), (150.0106, 1839695.1), (151.0182, 3341772.0), (152.026, 5944559.5), (152.0617, 973317.1), (153.0698, 877980.8), (154.0417, 25633080.0), (154.0649, 5734512.0), (155.06, 1042965.9), (155.0728, 2914399.5), (155.0856, 261334.2), (156.0682, 1989086.2), (156.0807, 3932710.2), (157.0397, 362792.6), (157.0759, 2472409.0), (157.0885, 2903796.8), (158.0838, 452140.2), (158.0963, 418302.4), (159.0677, 283683.4), (159.0913, 389997.9), (160.0996, 260116.9), (164.026, 14942341.0), (165.0215, 2142902.0), (165.034, 2300452.0), (165.0698, 3353327.5), (166.0416, 2364653.8), (166.0647, 885605.0), (166.0774, 922093.9), (167.0131, 6475475.0), (167.0728, 6561958.5), (168.0682, 1063705.2), (168.0806, 15647358.0), (169.0767, 3838569.5), (169.0884, 19432024.0), (170.0842, 2687178.8), (170.0962, 7611343.5), (171.0915, 14663436.0), (171.1039, 1729905.1), (172.063, 6126918.0), (172.0993, 9890802.0), (175.0185, 403957.1), (175.0308, 261152.3), (176.0258, 1116240.9), (177.0338, 2478727.0), (178.0416, 16774354.0), (178.0774, 1029365.9), (179.0369, 10225751.0), (179.0498, 1385239.1), (179.0854, 1211721.9), (180.0209, 4592705.0), (180.0447, 1137826.5), (180.0806, 9358966.0), (180.093, 687637.8), (181.0286, 962091.0), (181.0765, 2651937.5), (181.0884, 11869264.0), (182.0366, 2352391.5), (182.0837, 11720089.0), (182.0963, 21694128.0), (183.0915, 24170746.0), (183.1041, 18479028.0), (184.0754, 340452.9), (184.0994, 4540344.0), (184.1114, 2036644.5), (185.1071, 7079720.5), (188.0261, 1245469.1), (189.0344, 252908.1), (190.0417, 4824697.0), (191.0372, 1643606.5), (191.0494, 5990143.5), (192.0204, 288844.3), (192.045, 1478685.6), (192.0572, 2613382.5), (192.0806, 792370.4), (193.0526, 3613183.5), (193.0886, 1650439.4), (194.0366, 1311011.1), (194.0962, 8763873.0), (195.0914, 3864608.2), (195.1042, 4064495.2), (196.0994, 4189861.2), (196.1119, 25608394.0), (197.1071, 64907332.0), (197.1196, 28415944.0), (198.0782, 1079462.1), (198.1149, 11583923.0), (198.1275, 19073306.0), (199.0863, 9834533.0), (200.0942, 7489027.0), (201.0335, 2180211.5), (202.0414, 8290637.5), (203.0367, 6135667.5), (203.0493, 3024595.5), (204.0574, 10052294.0), (205.0526, 2657043.5), (205.0651, 1031349.4), (206.0605, 885125.9), (207.0682, 4517213.0), (207.1045, 449616.8), (208.112, 5919496.0), (209.0475, 1473269.6), (209.1073, 3155945.0), (209.1199, 1822191.0), (210.0791, 421006.0), (210.1151, 2775728.0), (210.1276, 245949.6), (211.0863, 5743054.0), (211.1228, 6053503.5), (212.0942, 3066809.8), (213.1021, 16454160.0), (214.0416, 2878435.2), (215.0373, 879157.2), (215.0495, 2508269.8), (216.0574, 7310438.5), (217.0525, 11832431.0), (217.0651, 4894844.0), (218.0605, 11460900.0), (218.0729, 1794883.6), (219.0679, 2261996.0), (221.048, 478028.6), (223.1227, 1187654.4), (224.1309, 489134.6), (225.102, 77542008.0), (225.1383, 26337562.0), (226.1098, 18748668.0), (226.1463, 3360351.8), (228.0572, 3046369.2), (229.0647, 866677.4), (230.0612, 491054.0), (230.0727, 4084247.0), (231.0315, 411004.2), (231.0685, 4509004.0), (231.0802, 779802.0), (232.0885, 12386580.0), (233.0839, 4615711.5), (233.0965, 1054512.6), (235.063, 4622109.5), (237.1024, 258259.4), (238.1096, 411517.1), (239.1174, 2629953.8), (242.0736, 283480.9), (243.0693, 681229.6), (244.0523, 1078877.8), (244.0887, 1363150.6), (245.0471, 1186063.0), (245.0837, 7212844.5), (246.092, 1475700.9), (247.0639, 1492168.0), (251.1178, 289363.8), (252.1259, 280283.7), (253.1333, 18005028.0), (254.141, 1194467.8), (259.0634, 1290582.4), (259.0998, 872475.6), (261.0789, 2631509.5), (261.1149, 1293651.5), (287.0937, 233073.1), (289.11, 2316748.2)]"
2044,eawag_0624,1871,CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CCCCC3,[M + H]+,Unknown (LCMS),P,90.0,,289.1102,"[(50.0151, 213117.0), (53.0022, 226337.1), (53.0386, 268669.6), (58.0287, 2590653.8), (65.0385, 4963401.5), (66.0464, 1307393.2), (67.0416, 1636469.4), (67.0542, 19944908.0), (68.0494, 1571319.4), (69.0698, 505932.8), (70.065, 308678.4), (77.0385, 1961936.2), (79.0541, 28405564.0), (80.0494, 1832657.9), (80.062, 353523.5), (81.0698, 26716042.0), (82.065, 1884204.1), (89.0384, 1986602.9), (90.0463, 348499.5), (91.0541, 9245406.0), (92.0491, 250478.0), (93.0571, 339564.2), (93.0698, 1923454.8), (94.065, 798084.4), (95.049, 5230532.0), (95.0728, 521440.8), (95.0854, 1438017.0), (96.0806, 1027438.6), (98.9995, 938615.7), (102.0465, 311960.5), (103.0541, 1142804.5), (104.0493, 1096445.4), (105.0446, 2311658.8), (105.0572, 227392.7), (106.0652, 285007.1), (108.0804, 233856.8), (110.0962, 1100321.4), (113.0151, 433351.5), (115.054, 4212875.0), (116.0492, 1766351.2), (116.0619, 456793.1), (117.0571, 18097016.0), (118.0649, 5725545.5), (119.0604, 269312.7), (119.0729, 3183604.0), (120.0806, 1387569.8), (122.9994, 460942.8), (125.0151, 7100134.5), (126.0229, 1342200.2), (127.031, 278990.1), (128.0491, 1592307.0), (128.062, 2795782.5), (129.0571, 1152710.9), (129.0696, 3284587.8), (130.065, 9002851.0), (131.0603, 921280.9), (131.0728, 5697771.0), (132.0679, 1195576.6), (132.0805, 198157.5), (133.0647, 171313.4), (134.06, 319765.2), (137.0029, 312055.7), (137.0151, 241901.3), (138.0104, 3776227.8), (139.0181, 3028906.8), (139.0538, 211526.3), (140.026, 4686958.5), (140.0491, 942669.1), (140.0617, 389789.6), (141.057, 969396.9), (141.0696, 3858489.0), (142.0652, 2078479.9), (142.0775, 426927.5), (143.0603, 15459847.0), (143.0728, 9540436.0), (144.0683, 4116517.2), (144.0807, 9175860.0), (145.0645, 356834.6), (145.0759, 931002.2), (145.0885, 1361488.1), (146.06, 1187626.6), (146.0837, 1388765.8), (147.0676, 1569382.1), (147.0803, 452125.7), (149.0152, 1720332.8), (150.0103, 2157747.2), (151.0182, 4230951.0), (152.0137, 315580.8), (152.026, 3160076.5), (152.062, 1982003.6), (153.0213, 384013.8), (153.0699, 2656836.8), (154.0417, 12760534.0), (154.065, 12761877.0), (155.0602, 3852730.2), (155.0728, 5713568.0), (155.0855, 447271.6), (156.0682, 2749243.2), (156.0807, 10913434.0), (157.0395, 792939.9), (157.0759, 5053082.5), (157.0884, 5687178.5), (158.0838, 871682.2), (158.0962, 1304955.2), (159.0914, 274780.1), (160.0998, 227701.8), (162.0105, 1799544.1), (163.0181, 395819.0), (163.0308, 351421.3), (164.026, 16138779.0), (165.0214, 2755936.2), (165.0338, 2203348.5), (165.0696, 5169264.0), (166.029, 274862.5), (166.0416, 1004957.9), (166.0652, 3108863.5), (166.0774, 1335725.8), (167.0131, 3346960.8), (167.0728, 18644390.0), (168.0679, 3352551.5), (168.0806, 25025864.0), (169.0761, 8471006.0), (169.0883, 13159204.0), (170.084, 6138093.5), (170.0961, 12016614.0), (171.0915, 17741378.0), (171.1039, 1089883.0), (172.063, 2562940.8), (172.0992, 4392295.5), (175.0182, 1364800.6), (175.0307, 463058.9), (176.0261, 2686304.0), (177.0338, 4886258.0), (178.029, 1276418.2), (178.0416, 12777703.0), (178.0775, 1135120.0), (179.0489, 429558.0), (179.0728, 825151.1), (179.0853, 1366218.1), (180.021, 2384326.0), (180.0806, 20600802.0), (181.076, 10767695.0), (181.0883, 17832732.0), (182.0837, 27700406.0), (182.0962, 24797024.0), (183.0914, 27979566.0), (183.104, 22358000.0), (184.0994, 3372416.0), (184.1118, 1412802.5), (185.1072, 5449719.0), (188.026, 2692576.2), (189.0343, 283391.1), (190.0417, 7251779.5), (191.037, 2276684.5), (191.0495, 5885912.5), (192.0447, 1238005.2), (192.0568, 1581835.1), (192.0805, 1318796.0), (193.0526, 2366484.2), (193.0885, 3191956.2), (194.0963, 9673255.0), (195.0915, 6534472.0), (195.1037, 1396331.6), (196.0994, 6714520.5), (196.1118, 23996770.0), (197.1071, 58603468.0), (197.1195, 7889643.5), (198.0787, 1255098.5), (198.091, 823829.7), (198.1149, 4184449.2), (198.1274, 8046254.5), (199.0863, 10152813.0), (200.0939, 1899938.1), (201.0335, 3298948.0), (202.0414, 8290948.5), (203.0367, 8463419.0), (203.0491, 1082894.2), (204.0459, 606568.5), (204.0573, 5824536.5), (205.0524, 1775292.1), (207.0682, 1153291.4), (207.0917, 360008.8), (207.1036, 257455.3), (208.1119, 3603381.0), (209.071, 327550.8), (209.107, 3601818.5), (210.0785, 1191748.6), (210.115, 1760235.6), (211.0865, 4341240.5), (211.1227, 2976934.0), (212.0942, 1756797.5), (213.102, 4678809.5), (214.0416, 2899721.8), (215.0367, 2758702.5), (215.0492, 1311589.9), (216.0449, 1518638.1), (216.0573, 6817182.0), (217.0526, 14147297.0), (217.0647, 1621299.0), (218.0367, 993118.5), (218.0606, 6337011.0), (218.0727, 955514.6), (219.0683, 1097951.4), (223.0868, 448786.8), (223.1227, 1406579.0), (224.094, 264841.5), (225.1021, 41417192.0), (225.1384, 10170299.0), (226.1097, 3003645.8), (228.0571, 3279117.0), (229.0527, 1277896.9), (230.0727, 1775964.6), (231.0321, 757397.4), (231.0683, 1881522.5), (232.0884, 2937679.0), (233.0838, 1037216.8), (237.1023, 285528.4), (239.1175, 1083109.6), (243.0681, 377375.2), (244.0523, 772282.9), (245.0478, 1151427.0), (245.0838, 3943697.2), (247.0629, 262504.7), (253.1332, 3817332.5), (259.0632, 243910.1)]"
2054,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,35.0,,232.1081,"[(83.0601, 31287.3), (85.0759, 19764.1), (94.065, 34246.1), (104.0491, 27929.4), (111.0555, 24523.1), (145.076, 26463.4), (159.0917, 283987.0), (173.0711, 135002.5), (176.1177, 13364.7), (187.0865, 432674.7), (189.089, 35129.2), (204.1133, 4840915.8), (214.0977, 5031903.6)]"
2055,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,15.0,,232.1081,"[(104.0491, 11112.8), (187.0873, 16524.2), (204.1136, 372873.4), (214.097, 285086.7), (232.1085, 7659756.2)]"
2056,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,30.0,,232.1081,"[(56.0494, 198267.7), (77.0384, 22914.3), (83.0604, 410692.7), (85.076, 50048.8), (94.0652, 56357.0), (104.0494, 263641.9), (111.0553, 21310.1), (145.0762, 22911.0), (146.0603, 16420.1), (159.0916, 180290.6), (173.0711, 60934.5), (187.0865, 225836.3), (189.0899, 41109.5), (204.1131, 1654070.7), (214.0975, 2228952.9), (232.1082, 3673725.0)]"
2057,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,45.0,,232.1081,"[(53.0385, 10463.7), (56.0495, 670855.4), (58.0651, 16434.8), (77.0387, 103238.0), (83.0605, 1252937.2), (85.0761, 139672.4), (94.0652, 213809.3), (104.0496, 1254074.7), (105.0445, 15528.3), (111.0554, 27124.2), (118.0653, 12437.8), (145.0761, 44409.1), (146.06, 84428.9), (158.0604, 28143.9), (159.0917, 251238.0), (169.0762, 9128.0), (171.0915, 17120.0), (173.0709, 78289.0), (185.0714, 10689.6), (186.1029, 12328.0), (187.0867, 244293.8), (189.0898, 58210.9), (199.0739, 23328.2), (204.1132, 613841.9), (214.0976, 971541.1), (232.1085, 388202.4)]"
2058,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,60.0,,232.1081,"[(53.0387, 15247.8), (56.0495, 865395.0), (58.0651, 27224.8), (68.0494, 18695.9), (77.0386, 221983.9), (83.0605, 1119823.2), (85.0761, 75612.6), (94.0651, 264882.2), (95.0489, 16948.7), (104.0495, 1427134.0), (105.0447, 58621.8), (111.0548, 18077.8), (118.0652, 29663.4), (128.0493, 10649.0), (130.065, 22951.1), (145.0761, 49335.9), (146.0599, 95330.8), (158.0603, 21557.1), (159.0916, 173413.6), (171.0912, 8091.3), (173.0711, 26114.3), (187.0868, 55381.9), (189.0899, 33877.6), (199.074, 19506.5), (204.1133, 75683.2), (214.0975, 112394.3)]"
2059,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,75.0,,232.1081,"[(53.0386, 47976.1), (56.0495, 908478.7), (58.065, 26069.0), (68.0495, 11807.3), (77.0386, 443834.2), (83.0604, 914205.2), (85.0759, 35303.3), (94.0651, 257550.1), (95.0492, 57995.3), (104.0495, 859028.1), (105.0447, 107544.3), (118.0651, 30785.5), (128.0492, 29406.1), (130.0653, 16495.9), (131.0603, 11570.5), (132.0446, 10619.9), (132.0809, 11546.3), (145.0759, 20859.9), (146.0602, 60699.2), (158.06, 12747.0), (159.0917, 55746.6), (199.0734, 10058.9)]"
2060,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,90.0,,232.1081,"[(53.0386, 69443.3), (56.0495, 841395.4), (58.0652, 30036.3), (77.0387, 529711.7), (81.045, 7350.7), (83.0605, 698373.8), (85.0762, 11567.6), (91.054, 8645.8), (94.0652, 208323.3), (95.0493, 69047.2), (104.0496, 366248.3), (105.0448, 163327.0), (118.065, 18838.5), (128.05, 30332.9), (130.0647, 22501.4), (132.0805, 22762.7), (145.0761, 10423.1), (146.0596, 24906.2)]"
2061,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,15.0,,232.1081,"[(83.0602, 6942.1), (159.0923, 9572.4), (187.0867, 14883.9), (204.1133, 300819.2), (214.0977, 346115.7), (232.1084, 6566814.2)]"
2062,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,30.0,,232.1081,"[(56.0494, 157691.6), (77.0386, 20587.8), (83.0604, 335460.5), (85.0761, 38807.2), (94.0651, 50016.6), (104.0495, 210722.0), (111.0554, 16652.7), (145.0758, 17659.7), (146.0599, 18616.0), (159.0918, 141620.7), (173.0708, 57605.3), (186.1023, 7931.1), (187.0866, 228170.0), (189.0894, 24098.8), (199.0741, 7529.0), (204.1133, 1403707.0), (214.0977, 1922202.8), (232.1083, 3255996.4)]"
2063,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,45.0,,232.1081,"[(56.0495, 548150.3), (58.0651, 13945.5), (68.0494, 8451.6), (77.0386, 71651.4), (83.0604, 1003656.8), (85.076, 97769.6), (94.0651, 150761.4), (104.0495, 974790.4), (105.0448, 11822.2), (111.0553, 36817.2), (118.0652, 12037.6), (130.0651, 8189.8), (145.0761, 39712.8), (146.06, 72881.8), (158.06, 21159.5), (159.0917, 197599.6), (169.0762, 7290.2), (171.0551, 7444.7), (172.0636, 5585.3), (173.0709, 69413.8), (176.1187, 6703.0), (185.071, 7672.2), (186.102, 6879.5), (187.0866, 216167.1), (189.0897, 54234.9), (199.0736, 18250.5), (204.1131, 507172.6), (214.0975, 813634.9), (232.1083, 273569.0)]"
2064,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,60.0,,232.1081,"[(53.0386, 7549.3), (56.0495, 664888.2), (58.0651, 20679.3), (68.0495, 8733.6), (77.0386, 138975.9), (83.0604, 907730.1), (85.076, 62677.4), (94.0652, 202216.3), (95.0491, 12756.0), (104.0495, 1087915.1), (105.0448, 32601.8), (111.0554, 15995.9), (118.0651, 11753.0), (128.0497, 7367.5), (130.0651, 15917.2), (132.0447, 6216.7), (132.0804, 7929.7), (145.076, 34384.9), (146.06, 62757.7), (158.0602, 8514.7), (159.0917, 110730.0), (169.0762, 7754.0), (173.0713, 17171.1), (185.0706, 8984.7), (187.0867, 50404.7), (189.0897, 36172.3), (199.0744, 15558.6), (204.1131, 57089.7), (214.0975, 91959.5)]"
2065,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,75.0,,232.1081,"[(53.0386, 26672.5), (56.0495, 580757.0), (58.0651, 20806.4), (68.0494, 8665.9), (77.0386, 287431.6), (81.0335, 6640.2), (83.0604, 669036.8), (85.0761, 21317.9), (92.0494, 4455.0), (94.0651, 185557.2), (95.0492, 31062.3), (104.0495, 588501.7), (105.0447, 81725.0), (118.0651, 20514.2), (128.0495, 17810.4), (130.0653, 15302.5), (132.0445, 6971.3), (132.0806, 10346.6), (145.0761, 20926.7), (146.06, 38895.2), (159.0918, 46443.1), (172.0635, 3904.1), (189.0896, 12930.9), (199.0736, 7119.0)]"
2066,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,90.0,,232.1081,"[(53.0386, 39935.0), (56.0495, 530640.3), (58.0651, 9673.6), (68.0494, 6658.9), (77.0386, 338559.9), (81.0335, 9666.1), (81.0447, 5250.8), (83.0604, 461873.3), (85.0761, 6050.8), (91.0542, 7742.5), (92.0495, 3852.5), (94.0651, 126129.9), (95.0492, 44999.0), (104.0495, 235207.7), (105.0447, 126195.6), (118.0651, 10658.9), (128.0494, 17141.2), (130.065, 9857.1), (131.0603, 2744.3), (132.0808, 11828.8), (145.0761, 5935.2), (146.0599, 12926.0), (159.0917, 14261.2), (171.0546, 3794.6), (172.0635, 2971.5)]"
2067,eawag_0217,1873,CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC=O,[M + H]+,Unknown (LCMS),P,35.0,,232.1081,"[(56.0495, 16537.4), (83.0604, 17123.3), (85.0761, 6655.1), (94.0651, 19451.1), (104.0494, 9093.0), (111.0553, 10083.4), (145.076, 6737.5), (146.06, 6139.1), (159.0917, 162606.3), (173.071, 65295.2), (176.1183, 7852.0), (187.0866, 250321.0), (189.0898, 16688.7), (199.0739, 4122.8), (204.1133, 2463225.1), (214.0976, 2673343.5)]"
2266,eawag_0595,1892,CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,[M + H]+,Unknown (LCMS),P,15.0,,357.1267,"[(134.0961, 18075944.0), (135.1043, 2156649.8), (357.1273, 1525627520.0)]"
2267,eawag_0595,1892,CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,[M + H]+,Unknown (LCMS),P,30.0,,357.1267,"[(119.0731, 7018444.0), (120.0809, 3043321.8), (121.0887, 1700547.2), (134.0966, 426155968.0), (135.1043, 61370276.0), (167.0939, 2297685.8), (240.1388, 4611738.0), (241.1466, 8351283.0), (286.1271, 2425776.0), (357.1273, 970119168.0)]"
2268,eawag_0595,1892,CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,[M + H]+,Unknown (LCMS),P,45.0,,357.1267,"[(79.0543, 2752367.5), (104.0496, 1465501.0), (106.0652, 9171828.0), (107.0729, 1528207.8), (118.0652, 2717829.5), (119.0731, 102964008.0), (120.0809, 22272844.0), (121.0888, 15785110.0), (124.076, 3865600.2), (134.0967, 1244795648.0), (135.1042, 219378784.0), (167.0941, 3849856.2), (240.1386, 9943083.0), (241.1466, 7175654.5), (253.1465, 1690319.8), (286.1266, 6546403.5), (314.122, 1573958.0), (357.1273, 92249424.0)]"
2269,eawag_0595,1892,CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,[M + H]+,Unknown (LCMS),P,60.0,,357.1267,"[(77.0386, 1296994.6), (79.0544, 12972675.0), (91.0543, 2670628.5), (92.0497, 1423410.0), (93.0574, 3234625.2), (95.0493, 4819157.0), (96.0446, 4937693.5), (104.0496, 4501424.5), (105.0449, 1361653.8), (106.0653, 27747722.0), (107.0731, 5919186.5), (108.081, 1677197.1), (110.0602, 1487909.8), (118.0653, 10658698.0), (119.0732, 367135808.0), (120.0809, 36700168.0), (121.0888, 19407636.0), (122.0603, 1903337.5), (123.068, 1158387.9), (124.076, 12467442.0), (132.081, 1449224.6), (134.0967, 969162496.0), (135.1043, 112522232.0), (139.0629, 1980196.9), (240.1387, 2843762.8)]"
2270,eawag_0595,1892,CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,[M + H]+,Unknown (LCMS),P,75.0,,357.1267,"[(65.0387, 1701456.5), (66.0466, 1452174.4), (77.0387, 1559484.6), (78.0339, 998071.3), (79.0544, 23853034.0), (80.0496, 1555038.2), (81.0336, 1272937.9), (91.0418, 1063613.9), (91.0544, 9333992.0), (92.0496, 3020936.2), (93.0574, 7596494.5), (93.07, 1108796.8), (95.0493, 8205854.5), (96.0446, 8812791.0), (104.0497, 6546782.5), (105.045, 2353885.8), (105.0574, 1057997.6), (106.0653, 40033424.0), (107.0731, 7401614.0), (108.081, 2700832.2), (109.0523, 2592376.0), (110.0602, 1942882.9), (117.0574, 1252437.5), (118.0653, 31640100.0), (119.0732, 503005824.0), (120.0809, 37517700.0), (121.0887, 10218303.0), (122.0603, 3230527.8), (123.068, 1606685.5), (124.0759, 12104945.0), (132.0813, 1235981.2), (134.0967, 543490432.0), (135.1044, 25099582.0), (139.063, 2743756.8)]"
2271,eawag_0595,1892,CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,[M + H]+,Unknown (LCMS),P,90.0,,357.1267,"[(65.0387, 3891112.5), (66.0465, 4695052.0), (68.0496, 1298219.9), (77.0386, 3124238.2), (78.034, 2580170.0), (78.0464, 606349.9), (79.0544, 38380568.0), (80.0496, 4531397.0), (80.0622, 606324.4), (81.0337, 1254207.8), (91.0417, 2511073.0), (91.0544, 27817010.0), (92.0496, 10796226.0), (92.0622, 1549188.1), (93.0575, 17639044.0), (93.07, 1811846.8), (95.0493, 16555498.0), (96.0446, 18072494.0), (98.0603, 1179137.8), (103.0543, 957330.0), (104.0496, 10019326.0), (105.045, 5957601.0), (105.0575, 1833616.5), (105.0701, 1048800.9), (106.0653, 46075248.0), (107.0731, 8788906.0), (108.0445, 1984768.0), (108.081, 2369179.2), (109.0524, 6693123.5), (110.0603, 1982764.4), (117.0574, 3779988.5), (118.0654, 85548736.0), (119.0731, 605274432.0), (120.0809, 44079108.0), (121.0888, 4658870.5), (122.0602, 3126205.8), (123.068, 2443131.0), (124.0759, 9784953.0), (125.0474, 638237.0), (126.055, 643036.9), (132.081, 1525295.5), (134.0967, 401388800.0), (135.1044, 5220722.0), (139.063, 3302168.0)]"
14,CCMSLIB00000078859,1936,CC(=O)OCC1=C2C(CC(C(=O)CCC3(C(C2OC1=O)O3)C)(C)OC(=O)C)OC(=O)C,[M + H]+,Unknown (LCMS),P,,,439.160034,"[(127.076027, 8856.0), (133.06604, 3011.0), (137.058823, 5622.0), (145.064575, 3368.0), (149.060303, 3003.0), (155.070114, 7199.0), (157.101257, 3081.0), (161.058578, 10882.0), (165.054077, 3785.0), (169.101639, 2610.0), (171.079773, 4923.0), (173.059845, 17970.0), (175.109985, 2793.0), (179.070786, 2443.0), (185.095566, 12009.0), (187.10878, 2763.0), (189.053818, 35930.0), (190.058334, 2531.0), (191.069473, 3477.0), (199.077438, 10474.0), (203.10817, 13248.0), (207.068512, 3708.0), (213.090729, 28752.0), (214.094177, 2958.0), (215.106644, 4204.0), (217.088089, 16727.0), (231.101517, 61322.0), (232.106323, 5923.0), (241.086288, 24753.0), (242.091614, 2767.0), (249.111206, 35114.0), (259.099609, 243931.0), (277.110199, 138063.0), (291.122559, 4160.0), (295.117889, 29933.0), (301.109375, 2820.0), (309.132721, 115343.0), (319.117249, 68420.0), (337.128998, 137833.0), (355.141632, 9512.0), (379.141632, 120514.0), (397.152557, 153496.0), (439.160034, 25813.0)]"
105,CCMSLIB00000856034,2023,CCC(C)C1C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C(=O)N2CCCC2C(=O)N1)CC(CCl)O)C)C)C(C)C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,630.3264176280904,"[(70.064865, 27709.0), (70.171394, 139.0), (70.290482, 25.0), (70.469986, 29.0), (70.603264, 24.0), (70.648857, 45.0), (70.679268, 28.0), (70.717934, 41.0), (70.938194, 21.0), (71.069839, 1128.0), (71.128693, 160.0), (71.182152, 37.0), (71.314178, 308.0), (71.868813, 226.0), (72.02903, 146.0), (72.043976, 2775.0), (72.079895, 187.0), (72.364296, 145.0), (72.945946, 231.0), (73.029892, 873.0), (73.052132, 170.0), (73.068443, 112.0), (73.570503, 48.0), (74.073586, 360.0), (74.472809, 104.0), (74.801407, 72.0), (75.677094, 98.0), (76.444176, 114.0), (76.730988, 181.0), (76.773064, 139.0), (76.853905, 265.0), (77.016045, 203.0), (77.044128, 282.0), (77.705635, 70.0), (78.003143, 43.0), (78.060646, 226.0), (79.653969, 77.0), (80.050682, 78.0), (80.818863, 87.0), (81.03109, 254.0), (81.92115, 154.0), (82.063866, 271.0), (82.865204, 134.0), (82.896446, 162.0), (83.050301, 86.0), (83.070137, 108.0), (83.632576, 185.0), (83.691315, 222.0), (84.031464, 131.0), (84.046539, 189.0), (84.080132, 2833.0), (84.830734, 157.0), (85.059357, 87.0), (85.083626, 304.0), (85.782166, 77.0), (85.825829, 224.0), (85.94635, 134.0), (86.008705, 80.0), (86.059288, 10203.0), (86.095985, 50099.0), (86.366196, 132.0), (86.608009, 189.0), (86.772873, 64.0), (86.810394, 151.0), (86.906517, 76.0), (86.930374, 44.0), (86.996597, 55.0), (87.018509, 102.0), (87.062126, 472.0), (87.099243, 2839.0), (87.151535, 377.0), (87.532211, 152.0), (87.664696, 76.0), (87.721817, 101.0), (87.967331, 216.0), (88.149513, 32.0), (88.180534, 53.0), (88.295387, 89.0), (88.822594, 38.0), (88.995682, 69.0), (89.014511, 178.0), (89.05555, 118.0), (89.195679, 24.0), (89.209549, 157.0), (89.240425, 58.0), (90.052238, 1581.0), (91.225136, 201.0), (91.551247, 222.0), (91.865273, 177.0), (91.975311, 200.0), (92.881615, 49.0), (93.070068, 114.0), (93.289246, 137.0), (93.358589, 35.0), (93.566948, 28.0), (93.6745, 150.0), (93.896095, 381.0), (94.345917, 54.0), (95.003166, 98.0), (95.087349, 119.0), (95.178383, 36.0), (96.04229, 385.0), (96.08007, 303.0), (96.32872, 81.0), (96.550346, 66.0), (96.929169, 90.0), (97.031715, 356.0), (97.0662, 350.0), (97.08802, 226.0), (97.358742, 158.0), (97.595604, 148.0), (97.774063, 204.0), (97.817543, 209.0), (98.061661, 2024.0), (98.096809, 1969.0), (98.199257, 88.0), (99.102974, 282.0), (99.400734, 31.0), (100.03933, 14287.0), (100.07473, 1569.0), (100.109642, 324.0), (100.285431, 120.0), (100.580322, 89.0), (101.044243, 817.0), (101.072571, 209.0), (101.115501, 178.0), (101.772942, 101.0), (101.894348, 142.0), (102.05439, 101.0), (102.116875, 67.0), (102.892006, 78.0), (103.087593, 1741.0), (104.02536, 103.0), (104.049965, 82.0), (104.586548, 155.0), (104.942642, 97.0), (105.009926, 1827.0), (105.25145, 48.0), (105.545502, 66.0), (106.065872, 93.0), (106.38353, 226.0), (106.443748, 48.0), (106.623016, 174.0), (107.007988, 418.0), (107.087746, 117.0), (107.161903, 132.0), (107.443619, 82.0), (107.827393, 186.0), (108.083031, 451.0), (108.175163, 160.0), (108.509087, 107.0), (109.07708, 474.0), (109.344154, 279.0), (109.647873, 171.0), (109.694504, 32.0), (110.06002, 474.0), (110.094414, 699.0), (111.037811, 124.0), (112.075989, 2188.0), (112.112045, 817.0), (112.579781, 108.0), (113.071732, 749.0), (113.107918, 377.0), (113.788277, 211.0), (113.933434, 51.0), (114.004028, 308.0), (114.055115, 38559.0), (114.091187, 14472.0), (114.129486, 344.0), (114.237015, 84.0), (114.409813, 27.0), (114.994316, 1034.0), (115.058121, 1953.0), (115.085976, 2038.0), (115.881752, 85.0), (115.976715, 153.0), (116.029457, 216.0), (116.070961, 1255.0), (116.105362, 294.0), (116.434349, 23.0), (116.530724, 95.0), (117.010048, 4452.0), (117.073936, 217.0), (119.009109, 578.0), (120.032509, 86.0), (120.570091, 204.0), (120.637314, 77.0), (120.70092, 169.0), (121.003738, 359.0), (121.479462, 69.0), (122.022888, 113.0), (122.097046, 488.0), (122.267578, 136.0), (122.587662, 62.0), (123.067421, 529.0), (123.102287, 213.0), (124.052948, 735.0), (124.076172, 13853.0), (124.106377, 346.0), (124.17894, 69.0), (125.017197, 25.0), (125.075195, 2000.0), (125.104523, 328.0), (125.734726, 100.0), (126.054436, 2173.0), (126.089973, 757.0), (126.127823, 13144.0), (126.440201, 115.0), (126.58445, 25.0), (126.848389, 168.0), (127.062698, 289.0), (127.086205, 941.0), (127.130569, 782.0), (127.263802, 147.0), (127.286156, 89.0), (128.043045, 114.0), (128.071335, 2030.0), (128.109695, 227.0), (128.243744, 149.0), (128.729538, 125.0), (128.750137, 37.0), (128.824127, 125.0), (129.077789, 172.0), (129.103134, 1186.0), (129.29303, 169.0), (129.544571, 146.0), (129.931076, 28.0), (130.085754, 1601.0), (130.108475, 113.0), (130.499298, 201.0), (130.620819, 245.0), (131.084915, 94.0), (131.319443, 141.0), (131.606644, 106.0), (132.018646, 88.0), (132.101334, 2429.0), (132.256073, 150.0), (133.005524, 762.0), (133.089661, 312.0), (134.037155, 228.0), (134.100449, 184.0), (134.313049, 184.0), (134.735397, 315.0), (135.004181, 779.0), (135.066406, 169.0), (135.101181, 184.0), (135.429504, 264.0), (135.74527, 39.0), (136.044479, 301.0), (136.077515, 564.0), (136.114441, 369.0), (136.22316, 192.0), (136.944778, 127.0), (137.078613, 102.0), (137.10788, 711.0), (137.536835, 100.0), (138.05481, 141.0), (138.091476, 3187.0), (138.303284, 128.0), (138.355362, 120.0), (139.010712, 214.0), (139.085709, 844.0), (139.123123, 1611.0), (139.444901, 122.0), (139.486206, 75.0), (140.069153, 420.0), (140.10733, 4972.0), (140.141281, 426.0), (141.06282, 323.0), (141.101028, 86.0), (141.217422, 89.0), (141.697159, 49.0), (142.056534, 81.0), (142.088074, 2312.0), (142.109024, 382.0), (143.098526, 220.0), (143.547867, 267.0), (144.021561, 329.0), (144.149734, 368.0), (145.137527, 113.0), (145.787598, 295.0), (146.033463, 98.0), (146.076752, 92.0), (146.096542, 123.0), (147.156113, 173.0), (147.193436, 153.0), (148.056747, 428.0), (148.07843, 322.0), (148.11203, 512.0), (148.238464, 87.0), (148.382172, 81.0), (149.107101, 127.0), (149.53981, 156.0), (150.02652, 232.0), (150.090927, 338.0), (150.129868, 403.0), (150.346878, 140.0), (150.510605, 341.0), (151.014526, 3135.0), (151.062134, 2905.0), (151.79306, 205.0), (151.988861, 282.0), (152.071335, 11658.0), (152.144791, 442.0), (152.383255, 146.0), (153.015518, 608.0), (153.048233, 104.0), (153.076828, 1542.0), (153.102417, 301.0), (153.140579, 627.0), (153.690323, 141.0), (154.045486, 201.0), (154.086334, 936.0), (154.108566, 675.0), (154.120667, 640.0), (154.15834, 261.0), (154.17868, 87.0), (154.538727, 131.0), (155.056366, 211.0), (155.082123, 1583.0), (155.119232, 421.0), (155.342682, 79.0), (155.48735, 183.0), (155.533325, 227.0), (156.06105, 555.0), (156.494553, 211.0), (157.05603, 634.0), (157.098221, 61821.0), (157.211456, 22.0), (157.296249, 55.0), (157.336685, 87.0), (157.383926, 21.0), (157.426453, 22.0), (157.610062, 125.0), (157.647385, 92.0), (157.727509, 155.0), (157.785934, 87.0), (157.853485, 103.0), (158.035599, 731.0), (158.073853, 197.0), (158.100739, 4839.0), (158.28569, 44.0), (158.723755, 112.0), (159.020279, 382.0), (159.051147, 179.0), (159.118851, 437.0), (159.156784, 116.0), (159.283035, 96.0), (159.311447, 173.0), (159.674698, 71.0), (160.056992, 262.0), (160.123535, 214.0), (160.498108, 129.0), (160.68721, 95.0), (161.030411, 133.0), (161.113052, 211.0), (161.760193, 162.0), (161.939987, 242.0), (162.039001, 269.0), (162.077103, 244.0), (162.128494, 110.0), (162.355591, 270.0), (163.089172, 243.0), (163.962662, 79.0), (164.050735, 163.0), (164.096649, 182.0), (164.343445, 74.0), (165.101669, 354.0), (165.138702, 2262.0), (165.263062, 85.0), (165.656906, 151.0), (165.717377, 166.0), (166.086884, 10087.0), (166.122726, 1590.0), (166.158371, 872.0), (166.619965, 113.0), (167.08847, 1262.0), (167.126648, 958.0), (167.154541, 2045.0), (167.475998, 210.0), (167.9487, 142.0), (168.038574, 101.0), (168.102188, 10388.0), (168.166092, 314.0), (169.058975, 345.0), (169.103378, 869.0), (169.129791, 297.0), (169.149734, 184.0), (169.427872, 136.0), (169.579361, 141.0), (169.95343, 177.0), (170.036957, 138.0), (170.057007, 116.0), (170.084229, 137.0), (170.154526, 68.0), (171.025772, 165.0), (171.061905, 132.0), (171.151566, 122.0), (171.365448, 65.0), (171.619995, 26.0), (171.892395, 142.0), (172.059631, 173.0), (172.08847, 739.0), (172.430771, 197.0), (172.782272, 43.0), (173.078842, 112.0), (173.114777, 69.0), (173.432114, 200.0), (174.072601, 782.0), (174.145096, 295.0), (174.193268, 123.0), (174.438431, 31.0), (174.699982, 74.0), (175.016724, 659.0), (175.063736, 191.0), (175.109055, 14892.0), (175.347244, 119.0), (175.575607, 94.0), (175.684296, 50.0), (175.997147, 210.0), (176.053864, 177.0), (176.1064, 901.0), (176.368637, 150.0), (176.758911, 137.0), (177.013611, 319.0), (177.029037, 346.0), (177.052002, 110.0), (177.072601, 228.0), (177.104813, 994.0), (177.189972, 89.0), 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172.0), (1440.306885, 220.0), (1440.389893, 228.0), (1440.707153, 156.0), (1441.236084, 200.0), (1441.863281, 100.0), (1442.180664, 180.0), (1442.694702, 160.0), (1443.617065, 192.0), (1444.146484, 108.0), (1444.948242, 188.0), (1445.863892, 184.0), (1446.370972, 188.0), (1446.582886, 176.0), (1447.794312, 52.0), (1448.165405, 140.0), (1450.446045, 176.0), (1450.574463, 160.0), (1450.703735, 84.0), (1451.636353, 188.0), (1452.068604, 304.0), (1452.827026, 140.0), (1452.994019, 140.0), (1453.995605, 180.0), (1455.210083, 120.0), (1456.060547, 108.0), (1456.674805, 172.0), (1456.972046, 152.0), (1457.671021, 204.0), (1458.654419, 232.0), (1458.98584, 64.0), (1459.654907, 56.0), (1461.693481, 112.0), (1461.78479, 84.0), (1465.058594, 200.0), (1465.500488, 196.0), (1466.132935, 76.0), (1466.331177, 132.0), (1467.123779, 52.0), (1467.344971, 168.0), (1467.825317, 180.0), (1467.993042, 188.0), (1468.275146, 156.0), (1468.450562, 200.0), (1468.603149, 220.0), (1469.030273, 132.0), (1469.640625, 164.0), (1470.060303, 136.0), (1470.144165, 204.0), (1471.159302, 124.0), (1471.365479, 188.0), (1471.518066, 64.0), (1471.808228, 56.0), (1472.319824, 212.0), (1472.54895, 140.0), (1473.373901, 76.0), (1476.087158, 204.0), (1476.584229, 200.0), (1478.596313, 124.0), (1479.767456, 156.0), (1479.882324, 200.0), (1480.07373, 260.0), (1480.63269, 168.0), (1482.026855, 112.0), (1482.080566, 88.0), (1482.264404, 156.0), (1482.471313, 112.0), (1483.214722, 192.0), (1483.337402, 136.0), (1484.042603, 132.0), (1484.617676, 172.0), (1485.415405, 204.0), (1485.967651, 28.0), (1486.696655, 128.0), (1487.76355, 224.0), (1487.978516, 152.0), (1488.185791, 160.0), (1488.74585, 152.0), (1488.961304, 208.0), (1489.114868, 276.0), (1489.506592, 96.0), (1489.760132, 120.0), (1490.290283, 136.0), (1490.382446, 68.0), (1491.304565, 48.0), (1491.719604, 128.0), (1492.934448, 160.0), (1494.349731, 144.0), (1494.998901, 252.0), (1495.096069, 164.0), (1495.53479, 120.0), (1496.443115, 176.0), (1496.535522, 140.0), (1496.820435, 196.0), (1497.960205, 164.0), (1498.199097, 176.0), (1498.25293, 188.0), (1498.430176, 220.0), (1499.401001, 172.0), (1499.532104, 92.0), (1499.724731, 216.0), (1500.002197, 104.0), (1500.11792, 224.0), (1500.958252, 112.0), (1501.297485, 204.0), (1501.914429, 176.0), (1502.061035, 148.0), (1502.462158, 100.0), (1502.855591, 180.0), (1504.028564, 148.0)]"
185,CCMSLIB00000852178,2100,C1CCN(CC1)C(=O)C2C(O2)C=CC3=CC4=C(C=C3)OCO4,[M + H]+,Bruker Q-ToF (LCMS),P,,,302.13868454009054,"[(70.026215, 691.0), (70.070641, 4204.0), (70.12545, 56.0), (70.137886, 63.0), (70.29023, 24.0), (70.311859, 90.0), (70.335876, 63.0), (70.459732, 95.0), (70.51281, 34.0), (70.595619, 121.0), (70.637421, 88.0), (70.692474, 28.0), (70.893028, 172.0), (71.031128, 210.0), (71.071793, 202.0), (71.456665, 105.0), (71.768219, 115.0), (73.341339, 25.0), (73.599487, 100.0), (75.218269, 181.0), (75.262718, 207.0), (75.510056, 140.0), (75.81179, 104.0), (76.266388, 235.0), (77.039192, 624.0), (78.00959, 208.0), (79.054962, 171.0), (80.02594, 170.0), (80.579002, 130.0), (81.052635, 209.0), (81.677505, 107.0), (82.02887, 133.0), (82.063797, 209.0), (82.775131, 264.0), (83.011986, 208.0), (83.047729, 615.0), (83.80603, 188.0), (84.080002, 8987.0), (84.421661, 75.0), (84.834442, 93.0), (84.929291, 83.0), (84.972832, 68.0), (85.083916, 396.0), (85.514824, 100.0), (86.022659, 38.0), (86.095665, 11060.0), (86.146332, 95.0), (87.100601, 503.0), (87.210526, 63.0), (88.180603, 226.0), (88.860313, 200.0), (91.054153, 265.0), (92.047928, 181.0), (94.064484, 146.0), (95.049294, 523.0), (95.085991, 110.0), (95.922127, 253.0), (97.088844, 133.0), (97.397316, 164.0), (98.097359, 198.0), (101.038872, 119.0), (101.531982, 134.0), (102.019585, 100.0), (102.046265, 810.0), (102.216949, 202.0), (103.054253, 39212.0), (103.083305, 30.0), (103.159935, 36.0), (103.43071, 169.0), (104.058914, 1755.0), (104.166885, 109.0), (104.978516, 69.0), (105.044685, 1062.0), (105.068314, 937.0), (107.594048, 260.0), (108.494034, 210.0), (109.047104, 146.0), (111.703857, 126.0), (111.804947, 56.0), (111.856514, 167.0), (111.875031, 119.0), (111.912598, 104.0), (111.986198, 108.0), (112.075737, 151654.0), (112.177368, 96.0), (112.212257, 126.0), (112.235703, 237.0), (112.319801, 215.0), (112.383652, 130.0), (112.49366, 221.0), (112.965881, 155.0), (113.038261, 5633.0), (113.07914, 6180.0), (113.124481, 54.0), (113.829498, 152.0), (113.851669, 228.0), (113.904755, 75.0), (113.96373, 115.0), (113.984573, 195.0), (114.043114, 267.0), (114.091171, 3032.0), (114.195892, 68.0), (114.421417, 52.0), (115.054581, 4178.0), (115.093254, 524.0), (115.268669, 55.0), (115.359337, 231.0), (115.614861, 156.0), (116.058121, 517.0), (116.193268, 29.0), (116.904106, 95.0), (117.03093, 419.0), (117.347755, 155.0), (117.737335, 22.0), (117.937485, 118.0), (118.066444, 56.0), (118.829803, 24.0), (119.048798, 291.0), (119.075638, 118.0), (120.039986, 28.0), (120.055038, 143.0), (122.037186, 155.0), (122.070396, 35.0), (122.098022, 734.0), (122.36647, 87.0), (122.682144, 38.0), (122.815666, 47.0), (123.099442, 176.0), (123.457985, 65.0), (123.77388, 153.0), (123.84919, 25.0), (123.949173, 64.0), (124.111076, 1273.0), (125.115677, 114.0), (125.669228, 271.0), (128.06395, 287.0), (129.072769, 142.0), (130.042526, 874.0), (130.06694, 256.0), (130.4263, 76.0), (130.757645, 215.0), (130.894501, 60.0), (130.962112, 154.0), (131.000824, 326.0), (131.049362, 63176.0), (131.090729, 24.0), (131.238464, 143.0), (131.360062, 102.0), (131.425415, 167.0), (131.475769, 95.0), (132.053055, 4363.0), (132.938217, 27.0), (133.05452, 141.0), (133.901352, 225.0), (134.073547, 269.0), (134.092865, 57.0), (134.979218, 69.0), (135.01358, 117.0), (135.044067, 3532.0), (135.087677, 87.0), (136.046295, 109.0), (136.07077, 22.0), (136.483765, 65.0), (137.010788, 104.0), (138.093246, 90.0), (140.048279, 196.0), (141.008179, 1222.0), (141.033997, 38983.0), (141.072784, 220.0), (141.138885, 59.0), (141.40596, 371.0), (142.036041, 2229.0), (142.064514, 157.0), (142.087311, 788.0), (142.617706, 41.0), (143.048676, 4377.0), (144.052841, 191.0), (144.089584, 152.0), (145.028488, 631.0), (145.062485, 192.0), (145.750397, 107.0), (146.069519, 155.0), (147.043839, 521.0), (148.048889, 648.0), (148.172272, 182.0), (148.958374, 43.0), (149.020172, 105.0), (149.06105, 577.0), (152.108337, 444.0), (152.967102, 85.0), (153.117493, 175.0), (154.076782, 75.0), (155.019867, 368.0), (155.048218, 367.0), (156.077866, 355.0), (157.02774, 149.0), (157.091446, 100.0), (158.039108, 302.0), (158.061218, 1168.0), (158.146774, 128.0), (159.044403, 4869.0), (159.535461, 115.0), (159.815353, 110.0), (160.049164, 1391.0), (160.09613, 194.0), (160.269562, 47.0), (161.060883, 13927.0), (161.334335, 71.0), (162.063568, 1340.0), (162.80574, 154.0), (165.936005, 58.0), (169.028397, 1188.0), (170.035522, 882.0), (170.097153, 91.0), (171.044189, 2212.0), (171.108658, 335.0), (172.050003, 254.0), (173.025833, 305.0), (173.058838, 2073.0), (174.020767, 142.0), (174.062164, 352.0), (175.037033, 811.0), (179.065781, 141.0), (182.080109, 67.0), (183.078125, 399.0), (184.114136, 153.0), (185.062668, 351.0), (186.056305, 119.0), (187.040634, 506.0), (188.048309, 1882.0), (189.054993, 12417.0), (190.058594, 662.0), (191.073441, 224.0), (197.088821, 185.0), (197.123672, 101.0), (198.068314, 141.0), (198.125336, 967.0), (198.44838, 145.0), (198.580612, 131.0), (198.671158, 104.0), (198.796417, 212.0), (198.8508, 115.0), (198.941101, 225.0), (198.959045, 296.0), (199.042252, 128835.0), (199.124512, 129.0), (199.153976, 50.0), (199.188339, 64.0), (199.349854, 64.0), (199.409714, 119.0), (199.461761, 99.0), (199.481537, 87.0), (199.506149, 43.0), (199.576675, 90.0), (199.605316, 44.0), (199.695953, 33.0), (199.891006, 130.0), (199.956604, 183.0), (200.049271, 10247.0), (200.171463, 34.0), (200.427063, 86.0), (200.983719, 116.0), (201.057022, 1490.0), (201.324173, 110.0), (201.381332, 67.0), (201.408752, 176.0), (201.73526, 128.0), (201.81813, 79.0), (201.899384, 44.0), (202.026276, 96.0), (202.24855, 49.0), (206.117477, 37.0), (206.564499, 21.0), (208.113708, 104.0), (210.0186, 133.0), (211.923264, 59.0), (212.557922, 48.0), (213.081192, 363.0), (213.75563, 97.0), (214.076813, 65.0), (217.051819, 236.0), (224.112442, 364.0), (226.014954, 122.0), (226.121429, 1870.0), (227.089325, 173.0), (227.124191, 222.0), (228.027298, 123.0), (228.100891, 116.0), (230.019653, 109.0), (232.135345, 110.0), (233.129578, 100.0), (237.086929, 125.0), (237.391235, 42.0), (239.102173, 106.0), (241.093994, 130.0), (251.266083, 24.0), (252.408707, 70.0), (254.108505, 516.0), (256.088318, 45.0), (256.131989, 3766.0), (257.136536, 473.0), (266.12088, 154.0), (268.044434, 91.0), (271.258911, 162.0), (273.136414, 183.0), (274.144562, 1142.0), (282.120361, 175.0), (283.0979, 198.0), (283.664001, 68.0), (284.070099, 421.0), (284.129913, 28414.0), (284.19693, 133.0), (284.575775, 25.0), (284.944366, 35.0), (285.046722, 199.0), (285.081299, 88.0), (285.131317, 2784.0), (285.718719, 77.0), (286.137207, 177.0), (286.887573, 28.0), (296.429321, 70.0), (302.140228, 1285.0), (303.154755, 356.0), (305.019562, 119.0), (309.031586, 183.0), (425.187897, 137.0), (1165.134277, 225.0), (1231.764404, 73.0), (1270.809814, 196.0), (1276.328125, 223.0), (1309.553223, 59.0), (1373.512207, 335.0), (1494.57019, 251.0), (1503.000854, 152.0), (1528.005981, 145.0), (1530.03064, 57.0), (1566.802856, 166.0), (1598.171021, 160.0), (1628.22522, 286.0), (1682.109375, 203.0), (1689.279419, 196.0), (1696.060425, 271.0), (1705.217163, 125.0), (1708.400024, 194.0), (1710.034302, 177.0), (1756.671631, 105.0), (1821.293091, 224.0), (1826.202026, 214.0), (1831.100098, 183.0), (1833.585205, 261.0), (1834.710815, 304.0), (1861.135498, 137.0), (1885.666016, 135.0), (1889.331665, 364.0), (1926.03479, 129.0), (1953.79541, 280.0), (1962.747437, 304.0), (1966.849609, 199.0), (2003.129028, 80.0)]"
190,CCMSLIB00001058460,2105,CC1=C2C(=CC=C1)SC3=NN=CN23,[M + H]+,Orbitrap (LCMS),P,,,190.04334467609053,"[(109.010674, 1102383.5), (112.500992, 207082.59375), (112.507782, 164761.265625), (119.060982, 312342.125), (136.021072, 6778947.5), (163.033524, 31220986.0), (190.04248, 203252944.0), (209.961746, 183072.546875)]"
201,CCMSLIB00000078534,2116,CC1=C(C=C(C=C1)NC2=NC=CC(=N2)N(C)C3=CC4=NN(C(=C4C=C3)C)C)S(=O)(=O)N,[M + H]+,Unknown (LCMS),P,,,438.1706704280906,"[(45.635799, 144.0), (47.404575, 180.0), (48.224834, 176.0), (48.805702, 144.0), (49.035896, 168.0), (50.596069, 160.0), (50.681049, 244.0), (51.085678, 144.0), (51.520489, 168.0), (52.568657, 156.0), (54.609848, 156.0), (55.108116, 172.0), (55.210114, 152.0), (55.429207, 180.0), (58.171066, 144.0), (59.217091, 160.0), (60.147343, 164.0), (60.324776, 304.0), (61.899551, 176.0), (62.147217, 196.0), (62.287388, 160.0), (63.172863, 144.0), (63.188683, 140.0), (63.264648, 160.0), (63.559444, 156.0), (64.171822, 224.0), (65.868164, 196.0), (66.204582, 168.0), (66.295303, 256.0), (67.276108, 140.0), (67.66848, 148.0), (69.110321, 160.0), (69.174866, 216.0), (69.236359, 112.0), (71.353683, 140.0), (71.674667, 188.0), (72.291519, 204.0), (72.452377, 148.0), (72.620193, 152.0), (73.036339, 204.0), (73.184395, 152.0), (73.312149, 232.0), (75.221153, 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52.0), (598.549377, 51.0), (598.719788, 25.0), (598.805237, 24.0), (599.206055, 122.0), (599.897888, 52.0), (600.004944, 62.0), (600.085266, 80.0), (600.148438, 35.0), (600.656433, 53.0), (600.793152, 39.0), (600.862488, 46.0), (601.192566, 66.0), (601.694946, 56.0), (601.746704, 109.0), (603.059875, 28.0), (607.168945, 66.0), (612.708862, 33.0), (614.041809, 77.0), (614.681946, 57.0), (616.178467, 80.0), (620.598816, 74.0), (621.293945, 57.0), (623.12146, 77.0), (624.453918, 123.0), (627.919128, 37.0), (628.752808, 36.0), (651.137451, 75.0), (654.36499, 86.0), (654.948059, 64.0), (657.038635, 58.0), (667.387451, 59.0), (674.800293, 37.0), (678.734253, 24.0), (688.233643, 44.0), (688.674683, 51.0), (711.264587, 21.0), (723.930115, 27.0), (788.343018, 24.0), (789.998535, 266.0), (798.455505, 24.0), (816.421265, 27.0), (850.286682, 44.0), (884.961487, 134.0), (895.737671, 55.0), (910.567627, 32.0), (930.511414, 39.0), (934.971436, 36.0), (1006.46344, 86.0), (1113.271606, 53.0), (1114.671753, 45.0), (1131.6521, 76.0), (1187.352783, 97.0), (1195.845825, 55.0), (1199.000488, 68.0), (1265.203125, 134.0), (1282.064209, 258.0), (1287.24939, 220.0), (1328.381226, 132.0), (1346.637207, 191.0), (1384.821655, 36.0), (1441.734741, 155.0), (1468.682739, 69.0), (1501.805298, 253.0), (1509.613403, 64.0), (1512.626587, 123.0), (1549.070679, 206.0), (1563.308716, 175.0), (1563.846436, 123.0), (1593.59082, 120.0), (1611.353638, 222.0), (1625.507568, 71.0), (1627.81543, 155.0), (1630.430786, 202.0), (1663.650879, 166.0), (1672.336914, 140.0), (1679.725342, 73.0), (1686.315552, 21.0), (1689.707153, 274.0), (1699.762085, 305.0), (1707.150146, 257.0), (1709.221802, 210.0), (1710.587524, 198.0), (1714.782227, 211.0), (1722.619263, 151.0), (1723.238159, 305.0), (1726.924927, 155.0), (1727.12146, 139.0), (1727.723267, 42.0), (1734.134521, 178.0), (1739.869385, 68.0), (1740.551514, 50.0), (1754.510742, 39.0), (1756.958862, 226.0), (1774.352051, 228.0), (1776.278076, 166.0), (1776.34375, 188.0), (1781.167847, 170.0), (1791.305908, 210.0), (1803.637329, 145.0), (1809.792603, 143.0), (1811.748413, 43.0), (1813.101196, 221.0), (1814.230103, 205.0), (1815.194214, 300.0), (1817.624512, 137.0), (1819.547729, 202.0), (1827.443726, 192.0), (1833.10022, 92.0), (1840.018188, 249.0), (1840.363892, 53.0), (1849.004883, 220.0), (1858.630859, 193.0), (1868.915039, 66.0), (1873.824219, 251.0), (1881.059326, 238.0), (1895.019165, 145.0), (1898.407959, 256.0), (1901.658081, 205.0), (1902.374268, 199.0), (1917.181885, 143.0), (1918.567505, 183.0), (1922.526001, 144.0), (1923.277344, 154.0), (1925.351929, 110.0), (1927.863647, 377.0), (1929.985962, 138.0), (1936.887573, 270.0), (1938.449341, 52.0), (1941.899658, 171.0), (1942.216309, 23.0), (1943.252686, 195.0), (1943.542358, 116.0), (1943.851685, 123.0), (1944.732056, 216.0), (1947.450562, 63.0), (1949.01416, 139.0), (1952.315063, 185.0), (1961.016846, 270.0), (1966.42627, 114.0), (1967.539307, 89.0), (1971.908691, 53.0), (1984.257568, 257.0), (1993.762695, 171.0), (1994.045044, 296.0)]"
258,CCMSLIB00000578050,2170,C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N,[M + H]+,Orbitrap (LCMS),P,,,225.0869833160905,"[(50.623955, 1200.112061), (53.870842, 1207.728027), (58.065868, 22468.150391), (59.069145, 1324.314819), (60.081593, 9174.396484), (62.149166, 1263.638916), (65.039253, 2459.768799), (70.502602, 1130.87085), (71.166382, 1218.521362), (73.02401, 5800.84375), (74.024231, 144366.296875), (79.054771, 12662.532227), (80.058113, 1685.550781), (85.076546, 1328.873047), (87.092018, 1577.446655), (87.727554, 1526.603271), (88.039726, 19433.400391), (90.556999, 1148.501953), (91.054665, 3228.264648), (92.049782, 2696.119385), (93.070221, 34505.792969), (94.07357, 12554.675781), (96.995461, 6386.683594), (99.007942, 130279.195312), (102.384094, 1294.984619), (105.033806, 1456.494263), (109.052544, 5371.471191), (110.060226, 1260789.75), (110.098396, 1447.160034), (111.09156, 1843.370239), (113.107246, 2364.235352), (116.034386, 2902.50415), (117.237831, 1433.144043), (119.049271, 2884.797852), (119.107262, 2720.827148), (120.044342, 61276.816406), (121.064804, 23884.453125), (122.068024, 10905.238281), (134.059814, 35991.398438), (134.99736, 1389.498657), (135.270081, 1252.12854), (136.039047, 203774.453125), (138.054703, 45827.636719), (138.102356, 2620.455811), (139.086578, 1854.915894), (140.117432, 1937.51123), (141.102203, 2785.746094), (148.039124, 6395.769043), (152.070312, 443824.09375), (161.070816, 14182.12207), (162.054657, 888054.3125), (164.666061, 1640.590454), (165.054321, 62714.199219), (166.049622, 401858.59375), (166.057404, 28868.298828), (172.039169, 14990.339844), (179.0811, 57041.414062), (180.065125, 115719.648438), (190.049484, 455074.1875), (207.075943, 16581.802734), (208.060028, 617020.9375), (224.127594, 68092.9375), (224.186081, 14499.40332), (225.042755, 2098.698486), (225.08609, 12134.337891), (225.131149, 71836.984375), (225.170624, 12762.760742), (225.190323, 1437.0), (225.20639, 2244.674805), (226.20163, 1489.04126)]"
300,CCMSLIB00000852729,2209,CC1CCC2C(C(CCC2(C13CC4=C(C=C5C(=C4O3)CN(C5=O)CCO)O)C)O)(C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,430.25879967209056,"[(70.020134, 219.0), (70.076767, 239.0), (70.551628, 123.0), (70.665031, 189.0), (71.030602, 122.0), (71.08252, 511.0), (71.282036, 66.0), (71.419037, 173.0), (71.538315, 147.0), (71.907593, 192.0), (72.045616, 395.0), (72.215828, 150.0), (72.867935, 220.0), (73.16581, 115.0), (73.366257, 90.0), (73.981491, 195.0), (74.835953, 117.0), (76.48214, 148.0), (76.534302, 280.0), (76.715675, 159.0), (77.037445, 224.0), (77.099632, 65.0), (77.796967, 111.0), (78.042496, 124.0), (78.519058, 112.0), (78.759926, 220.0), (79.013893, 196.0), (79.031464, 173.0), (79.052589, 2887.0), (79.193588, 247.0), (79.408661, 188.0), (80.046883, 214.0), (80.19735, 100.0), (80.290886, 252.0), (80.642029, 36.0), (81.031456, 259.0), (81.068459, 12176.0), (81.738693, 174.0), (81.777016, 63.0), (82.029335, 184.0), (82.070503, 485.0), (82.494118, 272.0), (82.55835, 61.0), 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(1556.577393, 266.0), (1581.456421, 147.0), (1581.651611, 181.0), (1621.399902, 278.0), (1657.680298, 165.0), (1665.347534, 182.0), (1667.30542, 194.0), (1680.73999, 148.0), (1695.312256, 181.0), (1828.436646, 346.0), (1829.741699, 105.0), (1836.426636, 215.0), (1892.96875, 36.0), (1897.991333, 120.0), (1904.327026, 228.0), (1940.822632, 112.0), (1949.237305, 153.0), (1991.591187, 197.0), (1993.953857, 108.0)]"
328,CCMSLIB00000848902,2235,CC(=CCC1=C(C=CC(=C1O)C(=O)CCC2=CC=C(C=C2)O)O)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,327.15908563609054,"[(72.872749, 134.0), (74.268852, 95.0), (74.290268, 126.0), (74.953728, 178.0), (75.033882, 146.0), (77.038841, 516.0), (79.054848, 686.0), (82.91433, 236.0), (83.013206, 1196.0), (86.202087, 292.0), (87.824966, 441.0), (91.054726, 8417.0), (92.057922, 118.0), (95.048553, 497.0), (96.052902, 190.0), (98.361763, 313.0), (103.056633, 165.0), (104.079964, 293.0), (105.046402, 3012.0), (106.262489, 321.0), (106.919762, 189.0), (106.97583, 419.0), (107.049622, 82955.0), (107.143883, 289.0), (107.916939, 162.0), (108.053932, 4625.0), (108.945999, 128.0), (109.027153, 192.0), (110.032326, 209.0), (116.119415, 110.0), (119.050056, 3746.0), (120.014282, 285.0), (120.049644, 315.0), (121.028709, 363.0), (121.07869, 127.0), (122.066971, 212.0), (123.045891, 792.0), (124.042465, 171.0), (127.950943, 339.0), (128.063522, 217.0), (129.031448, 174.0), (130.404602, 219.0), (131.048645, 294.0), (132.054749, 255.0), (132.133911, 171.0), (133.027893, 124.0), (135.043793, 424.0), (136.343506, 192.0), (138.026596, 493.0), (139.028351, 239.0), (145.064865, 403.0), (146.581131, 283.0), (146.708191, 219.0), (146.856659, 294.0), (146.886169, 344.0), (147.044434, 45686.0), (148.046158, 3345.0), (149.022629, 1317.0), (149.06134, 428.0), (149.202972, 124.0), (150.029617, 387.0), (150.065887, 194.0), (151.038803, 6979.0), (152.045349, 389.0), (154.071564, 161.0), (155.057266, 336.0), (159.013199, 155.0), (159.044327, 285.0), (164.381851, 161.0), (164.886887, 345.0), (165.054993, 67892.0), (165.196091, 130.0), (165.290009, 153.0), (165.424576, 136.0), (166.058624, 5604.0), (166.20813, 95.0), (166.874069, 173.0), (166.945724, 133.0), (167.033173, 252.0), (167.085068, 310.0), (167.194656, 148.0), (167.324753, 217.0), (168.994415, 136.0), (177.055511, 5329.0), (178.065872, 143.0), (179.04837, 232.0), (179.087692, 412.0), (181.066483, 87.0), (182.066116, 168.0), (183.072067, 120.0), (189.070709, 149.0), (197.039734, 162.0), (200.080597, 174.0), (203.166779, 184.0), (210.068588, 570.0), (220.196716, 153.0), (221.118256, 1276.0), (221.270218, 97.0), (226.059784, 315.0), (227.590988, 138.0), (233.1129, 175.0), (238.054947, 254.0), (243.089706, 148.0), (252.074524, 295.0), (253.088409, 2668.0), (254.09198, 171.0), (254.365891, 142.0), (254.443344, 128.0), (255.979919, 131.0), (270.07312, 162.0), (270.583313, 141.0), (270.857635, 152.0), (271.010834, 132.0), (271.096832, 46639.0), (271.191498, 350.0), (272.102692, 5443.0), (272.477661, 137.0), (272.577606, 265.0), (275.010803, 101.0), (326.147308, 154.0), (327.161438, 2601.0), (328.107666, 95.0), (328.213013, 178.0), (1239.451172, 271.0), (1525.840454, 382.0), (1641.39978, 197.0), (1698.387207, 216.0), (1717.008179, 122.0), (1783.254761, 109.0), (1796.100098, 264.0), (1886.150757, 250.0)]"
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355,CCMSLIB00000084885,2256,CCN(CC)CCNC(=O)C1=C(C=CC(=C1)S(=O)(=O)C)OC,[M + H]+,Unknown (LCMS),P,,,329.152649,"[(44.99044, 112.0), (45.235085, 140.0), (45.267216, 176.0), (45.320797, 180.0), (45.355644, 84.0), (45.403912, 184.0), (45.481731, 316.0), (45.512611, 132.0), (45.560963, 120.0), (45.628162, 188.0), (45.819275, 160.0), (45.858353, 148.0), (46.182407, 128.0), (46.23653, 176.0), (46.25032, 168.0), (46.309643, 108.0), (46.508961, 148.0), (46.548332, 128.0), (46.740002, 136.0), (46.846199, 148.0), (46.865273, 156.0), (47.320107, 156.0), (47.422852, 116.0), (47.540798, 168.0), (47.675385, 152.0), (48.018196, 164.0), (48.341476, 196.0), (48.564537, 188.0), (48.728344, 156.0), (48.764477, 60.0), (48.807571, 180.0), (48.95647, 112.0), (49.041458, 84.0), (49.072128, 84.0), (49.146053, 180.0), (49.464703, 196.0), (49.548725, 156.0), (49.739449, 152.0), (50.078323, 228.0), (50.093819, 176.0), (50.140316, 144.0), (50.589497, 128.0), (50.704231, 152.0), (50.858829, 140.0), (50.877285, 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(481.043671, 132.0), (483.670776, 104.0), (487.336975, 120.0), (487.91272, 52.0), (513.406128, 40.0), (517.776245, 144.0), (517.866821, 44.0), (541.797852, 40.0), (553.596069, 48.0), (555.484863, 108.0), (563.067505, 64.0), (595.178894, 116.0), (607.16394, 40.0), (669.952209, 60.0), (674.219299, 56.0), (679.599487, 60.0), (690.460571, 100.0), (695.133484, 40.0), (707.705017, 72.0), (723.929993, 48.0), (731.564941, 236.0), (742.078186, 64.0), (747.357544, 60.0), (751.067444, 52.0), (756.21991, 64.0), (788.096436, 68.0), (809.154297, 160.0), (819.137878, 116.0), (832.395203, 76.0), (846.945923, 28.0), (849.937317, 188.0), (854.940613, 88.0), (856.774719, 36.0), (870.396545, 68.0), (870.819397, 148.0), (880.897583, 32.0), (918.252563, 100.0), (918.385254, 200.0), (932.407471, 56.0), (947.319885, 184.0), (947.460754, 116.0), (948.533203, 180.0), (955.41095, 172.0), (975.938354, 188.0), (984.562622, 68.0), (999.469482, 36.0), (1001.962708, 96.0), (1011.992188, 80.0), (1012.37207, 180.0), (1016.34021, 84.0), (1020.773926, 184.0), (1025.529541, 64.0), (1032.654907, 40.0), (1035.848877, 188.0), (1039.740845, 196.0), (1044.707642, 228.0), (1064.81665, 168.0), (1071.060669, 160.0), (1084.474854, 176.0), (1101.953003, 152.0), (1106.86084, 148.0), (1116.303467, 156.0), (1129.281494, 184.0), (1134.048584, 248.0), (1140.04187, 72.0), (1142.866089, 184.0), (1147.729126, 140.0), (1148.491211, 204.0), (1155.219116, 72.0), (1161.925903, 152.0), (1169.591187, 108.0), (1169.822632, 132.0), (1170.435425, 104.0), (1181.252686, 108.0), (1181.334839, 76.0), (1181.492188, 164.0), (1181.560547, 136.0), (1182.039551, 160.0), (1183.963135, 200.0), (1198.140381, 240.0), (1198.788086, 172.0), (1207.064697, 92.0), (1207.161499, 88.0), (1207.770142, 92.0), (1207.963867, 184.0), (1212.076294, 208.0), (1216.973267, 136.0), (1219.911987, 196.0), (1224.706299, 120.0), (1225.41687, 56.0), (1231.457886, 212.0), (1231.793213, 240.0), (1238.094971, 188.0), (1239.94458, 192.0), (1242.854736, 136.0), (1270.994629, 224.0), (1273.635498, 216.0), (1276.713013, 120.0), (1276.869507, 192.0), (1285.189819, 196.0), (1286.231689, 64.0), (1289.095703, 180.0), (1291.040161, 132.0), (1297.427002, 40.0), (1303.858398, 44.0), (1317.42627, 112.0), (1317.838013, 140.0), (1325.464355, 232.0), (1326.624023, 132.0), (1328.487671, 64.0), (1329.510742, 212.0), (1332.066528, 60.0), (1332.531494, 88.0), (1334.101196, 200.0), (1335.308228, 76.0), (1345.210449, 120.0), (1352.58606, 140.0), (1353.515869, 156.0), (1361.163818, 144.0), (1361.266724, 160.0), (1362.023193, 164.0), (1362.816528, 212.0), (1366.588379, 96.0), (1371.736206, 112.0), (1378.814575, 184.0), (1384.888794, 156.0), (1386.044556, 220.0), (1392.892212, 216.0), (1394.170166, 120.0), (1395.694092, 168.0), (1397.962769, 112.0), (1398.952759, 160.0), (1400.181274, 208.0), (1408.056885, 104.0), (1413.342041, 204.0), (1413.90332, 188.0), (1418.554565, 116.0), (1424.009644, 124.0), (1425.384399, 120.0), (1427.203369, 144.0), (1429.354614, 164.0), (1433.978516, 192.0), (1435.689941, 76.0), (1443.921753, 132.0), (1444.292358, 148.0), (1446.176392, 184.0), (1447.963257, 204.0), (1448.652466, 176.0), (1449.258545, 144.0), (1452.192261, 228.0), (1453.770386, 140.0), (1455.174561, 20.0), (1455.637695, 140.0), (1456.146606, 176.0), (1463.941772, 140.0), (1465.46521, 184.0), (1465.990967, 216.0), (1467.355347, 192.0), (1469.475586, 80.0), (1471.307251, 164.0), (1473.43042, 188.0), (1475.37915, 120.0), (1479.709351, 208.0), (1479.946655, 100.0), (1480.383179, 232.0), (1481.669922, 68.0), (1485.173218, 84.0), (1490.201416, 96.0), (1492.061401, 180.0), (1495.130493, 80.0), (1502.720459, 180.0), (1502.982788, 208.0), (1503.685059, 160.0), (1504.673096, 136.0)]"
404,CCMSLIB00000079971,2299,C1C2CN(CC1C3=CC=CC(=O)N3C2)C(=S)NC(=O)C=CC4=CC=C(C=C4)Br,[M + H]+,Unknown (LCMS),P,,,458.054,"[(95.89518, 164.0), (96.441681, 48.0), (96.919189, 148.0), (97.191734, 152.0), (98.668922, 164.0), (99.023125, 68.0), (99.667854, 148.0), (100.057686, 160.0), (102.047272, 760.0), (103.048103, 140.0), (103.442459, 208.0), (104.414352, 176.0), (104.55677, 172.0), (105.916565, 180.0), (106.119446, 128.0), (107.023499, 148.0), (108.045135, 204.0), (108.451004, 120.0), (108.951096, 188.0), (109.046684, 364.0), (109.946388, 60.0), (110.121765, 216.0), (111.246201, 152.0), (113.022896, 176.0), (114.404564, 60.0), (115.185043, 144.0), (115.27478, 120.0), (115.347443, 164.0), (116.019623, 208.0), (117.055237, 280.0), (118.073822, 160.0), (118.714851, 168.0), (119.901833, 176.0), (120.661453, 160.0), (120.748924, 200.0), (120.816734, 104.0), (122.723091, 152.0), (123.040802, 212.0), (124.111656, 276.0), (125.356453, 56.0), (125.405479, 152.0), (126.656731, 140.0), (128.098846, 144.0), (128.116867, 152.0), (129.033127, 180.0), (129.27063, 188.0), (129.932251, 200.0), (130.044418, 444.0), (130.497772, 200.0), (131.073624, 212.0), (131.276505, 140.0), (132.04541, 344.0), (132.080643, 172.0), (132.105606, 144.0), (132.531433, 144.0), (132.636856, 168.0), (133.053528, 344.0), (133.116348, 188.0), (133.56221, 196.0), (134.883469, 152.0), (135.34848, 136.0), (135.617218, 140.0), (135.719223, 180.0), (135.81662, 140.0), (137.172256, 176.0), (137.258514, 192.0), (137.975311, 196.0), (138.066498, 136.0), (139.623718, 156.0), (140.007324, 132.0), (141.25827, 160.0), (141.717545, 180.0), (141.907166, 144.0), (142.348495, 104.0), (142.728699, 172.0), (145.046875, 112.0), (145.080429, 164.0), (145.125977, 160.0), (145.178741, 88.0), (145.769272, 164.0), (146.059677, 872.0), (146.095978, 344.0), (146.216568, 124.0), (147.043228, 200.0), (147.06012, 168.0), (147.09874, 108.0), (147.637527, 132.0), (148.075531, 1408.0), (148.754486, 80.0), (149.072327, 176.0), (149.223358, 124.0), (149.254974, 204.0), (149.481186, 108.0), (150.534271, 116.0), (151.524872, 208.0), (152.454834, 180.0), (152.604782, 132.0), (154.600342, 244.0), (155.068405, 184.0), (156.076706, 168.0), (157.179749, 208.0), (157.356964, 180.0), (158.060944, 336.0), (158.938812, 220.0), (159.066818, 192.0), (159.179794, 120.0), (159.868576, 148.0), (160.075012, 1636.0), (160.19841, 60.0), (160.246277, 48.0), (160.268951, 40.0), (160.296661, 60.0), (160.93988, 68.0), (161.081207, 292.0), (162.057831, 148.0), (162.093842, 172.0), (163.194916, 152.0), (163.505264, 144.0), (164.713806, 112.0), (165.370926, 80.0), (165.549332, 44.0), (166.157608, 120.0), (166.27565, 60.0), (166.881882, 256.0), (166.925598, 140.0), (167.435486, 148.0), (168.689102, 164.0), (169.916626, 156.0), (171.852341, 84.0), (172.076614, 292.0), (172.677811, 72.0), (173.070755, 252.0), (173.088364, 340.0), (174.091675, 1744.0), (174.329437, 140.0), (175.094543, 96.0), (176.768692, 132.0), (178.126129, 112.0), (178.945221, 84.0), (180.808426, 136.0), (180.963379, 1824.0), (181.06543, 196.0), (181.327988, 144.0), (181.499557, 184.0), (181.625595, 188.0), (181.966217, 208.0), (182.020111, 52.0), (182.046967, 40.0), (182.670517, 168.0), (182.964233, 1636.0), (183.963989, 256.0), (184.142212, 40.0), (185.007477, 216.0), (185.885635, 196.0), (186.053909, 120.0), (187.090149, 364.0), (187.12236, 212.0), (188.090118, 120.0), (188.218445, 192.0), (188.333145, 204.0), (188.644638, 124.0), (189.104843, 284.0), (189.399887, 184.0), (189.835648, 148.0), (190.030396, 136.0), (190.10997, 176.0), (190.969879, 100.0), (191.02681, 248.0), (191.068909, 132.0), (191.118439, 5020.0), (191.203751, 44.0), (191.318436, 156.0), (191.344131, 68.0), (191.594742, 52.0), (191.627808, 36.0), (191.859314, 64.0), (192.035782, 48.0), (192.121552, 908.0), (193.337662, 152.0), (193.910324, 88.0), (194.126556, 116.0), (194.584396, 120.0), (194.62326, 56.0), (195.229034, 40.0), (195.56601, 160.0), (196.803421, 100.0), (197.384613, 136.0), (199.082764, 156.0), (199.329971, 160.0), (200.213272, 196.0), (200.788193, 168.0), (201.751053, 152.0), (202.311188, 140.0), (203.124481, 44.0), (204.049042, 160.0), (204.519638, 108.0), (205.351608, 104.0), (206.740082, 112.0), (207.998291, 112.0), (208.916351, 188.0), (208.960648, 3904.0), (209.096237, 84.0), (209.271835, 48.0), (209.959564, 132.0), (210.260559, 64.0), (210.609924, 204.0), (210.835266, 116.0), (210.958084, 2920.0), (211.080994, 188.0), (211.19957, 52.0), (211.231384, 108.0), (211.598907, 112.0), (211.957169, 312.0), (212.19574, 104.0), (212.474152, 28.0), (212.7034, 44.0), (213.342484, 80.0), (213.362839, 96.0), (213.406448, 196.0), (215.811874, 52.0), (216.115845, 496.0), (216.637192, 128.0), (216.865158, 196.0), (217.098206, 336.0), (217.16481, 64.0), (217.578568, 48.0), (217.622604, 72.0), (217.789993, 84.0), (217.866364, 152.0), (218.183762, 236.0), (218.872223, 116.0), (219.606033, 120.0), (219.762375, 184.0), (221.083221, 232.0), (222.826736, 140.0), (226.936569, 120.0), (227.443558, 204.0), (231.064316, 124.0), (232.790466, 120.0), (233.012207, 44.0), (233.074554, 5744.0), (233.18541, 52.0), (233.269806, 52.0), (233.3526, 88.0), (233.425735, 76.0), (233.857559, 88.0), (233.9702, 32.0), (234.078629, 668.0), (234.152893, 68.0), (234.232086, 144.0), (234.454498, 120.0), (234.573364, 44.0), (234.731903, 56.0), (234.902695, 132.0), (235.076401, 464.0), (235.10791, 292.0), (235.618286, 128.0), (235.711761, 80.0), (235.748428, 148.0), (235.873734, 80.0), (239.451355, 92.0), (243.509125, 44.0), (243.745224, 52.0), (248.437881, 48.0), (249.920792, 168.0), (250.101425, 1912.0), (250.443375, 68.0), (251.106796, 268.0), (251.234589, 32.0), (251.501587, 52.0), (251.774323, 32.0), (251.945786, 84.0), (252.095276, 120.0), (252.697327, 40.0), (252.906189, 160.0), (253.004318, 52.0), (257.420685, 92.0), (261.24118, 76.0), (273.101624, 92.0), (275.352722, 172.0), (276.084106, 780.0), (277.084534, 116.0), (278.748322, 68.0), (281.847229, 76.0), (282.877319, 160.0), (292.474182, 76.0), (316.856689, 128.0), (331.008911, 148.0), (342.09375, 56.0), (350.896149, 132.0), (357.812256, 124.0), (358.897339, 132.0), (359.78775, 160.0), (363.072083, 108.0), (369.318207, 140.0), (383.029083, 116.0), (385.451813, 156.0), (396.843109, 128.0), (427.062378, 96.0), (441.775848, 84.0), (445.292572, 132.0), (455.15152, 152.0), (456.015686, 192.0), (458.058167, 116.0), (458.134705, 40.0), (458.190094, 160.0), (459.046814, 404.0), (459.20459, 148.0), (460.048065, 108.0), (461.938263, 72.0), (478.702087, 60.0), (532.070984, 80.0), (538.102051, 36.0), (545.007812, 108.0), (559.012573, 100.0), (621.830566, 68.0), (631.531189, 44.0), (669.435547, 168.0), (678.332397, 28.0), (686.672424, 68.0), (694.895508, 88.0), (981.324341, 192.0), (1142.251221, 112.0), (1189.190674, 104.0), (1223.003052, 100.0), (1240.234253, 52.0), (1255.998413, 212.0), (1261.605103, 180.0), (1287.296875, 204.0), (1306.361572, 140.0), (1351.078613, 96.0), (1358.528809, 100.0), (1363.337891, 232.0), (1368.074585, 120.0), (1386.273315, 132.0), (1402.519409, 56.0), (1410.072632, 144.0), (1419.4375, 164.0), (1447.407959, 148.0), (1449.983521, 204.0), (1463.025146, 140.0), (1472.296753, 72.0), (1477.371948, 108.0), (1481.344849, 124.0)]"
411,CCMSLIB00000853911,2306,CC=CC1=CC2=C(CO1)C(=O)C(C(C2)OC(=O)C3=C(C=C(C=C3C)OC)O)(C)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,401.1594795600905,"[(70.036415, 139.0), (70.460518, 218.0), (70.985191, 205.0), (71.041321, 185.0), (71.073059, 140.0), (71.440239, 48.0), (71.607834, 230.0), (71.668198, 239.0), (72.123711, 143.0), (73.126778, 179.0), (73.477684, 161.0), (73.67379, 179.0), (74.016556, 129.0), (74.50753, 55.0), (74.71904, 124.0), (75.10688, 145.0), (75.280518, 195.0), (75.74691, 89.0), (76.849937, 205.0), (77.008064, 114.0), (77.037445, 2454.0), (77.160736, 246.0), (77.839172, 87.0), (77.99971, 131.0), (78.040512, 328.0), (78.489357, 82.0), (78.62426, 122.0), (79.053329, 13332.0), (79.639076, 132.0), (79.855003, 151.0), (79.960617, 70.0), (80.057961, 1591.0), (80.336449, 44.0), (80.956284, 131.0), (80.984413, 171.0), (81.029205, 293.0), (81.06974, 3822.0), (81.484398, 186.0), (81.58374, 33.0), (81.685112, 44.0), (81.773277, 164.0), (82.038597, 105.0), (82.073769, 403.0), (82.101624, 133.0), (82.451439, 106.0), (82.894043, 133.0), (82.923912, 30.0), (82.998299, 95.0), (83.013107, 840.0), (83.049629, 129.0), (83.599709, 245.0), (83.644966, 60.0), (84.01667, 127.0), (84.052429, 106.0), (84.36496, 234.0), (84.462059, 78.0), (84.489891, 171.0), (85.257889, 203.0), (85.505882, 127.0), (85.682549, 156.0), (85.810081, 164.0), (86.672523, 91.0), (87.17144, 84.0), (87.385551, 229.0), (87.644829, 160.0), (87.823586, 159.0), (88.244705, 170.0), (88.465965, 225.0), (88.651588, 123.0), (88.764542, 154.0), (89.038055, 208.0), (89.538696, 89.0), (89.83802, 149.0), (89.910736, 28.0), (90.059822, 354.0), (90.110657, 240.0), (90.47348, 106.0), (90.510567, 100.0), (90.906677, 118.0), (90.929649, 77.0), (91.054291, 4154.0), (91.454697, 356.0), (91.534561, 52.0), (91.649933, 117.0), (91.723831, 152.0), (91.792145, 96.0), (92.014702, 134.0), (92.028801, 178.0), (92.055031, 295.0), (92.465858, 169.0), (92.716301, 158.0), (93.015518, 289.0), (93.032173, 426.0), (93.069183, 2177.0), 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116.0), (638.439575, 72.0), (658.008606, 52.0), (666.885803, 52.0), (673.269043, 40.0), (700.395752, 104.0), (722.922668, 88.0), (744.057068, 92.0), (744.390991, 20.0), (748.411926, 96.0), (758.650146, 56.0), (761.640686, 72.0), (791.320984, 120.0), (815.436157, 60.0), (838.07428, 104.0), (844.042419, 124.0), (845.928467, 200.0), (850.658569, 192.0), (850.844299, 152.0), (852.766968, 152.0), (866.784424, 116.0), (880.886536, 64.0), (885.63031, 56.0), (886.542725, 244.0), (886.904236, 152.0), (893.555054, 92.0), (896.842041, 196.0), (901.915405, 108.0), (904.493408, 204.0), (908.310242, 212.0), (911.432007, 212.0), (922.370117, 156.0), (930.305359, 180.0), (930.523926, 68.0), (933.975525, 104.0), (937.68335, 204.0), (948.409607, 184.0), (952.256531, 120.0), (957.305481, 144.0), (964.63501, 128.0), (972.073181, 212.0), (981.721252, 72.0), (983.967468, 176.0), (987.078979, 128.0), (994.797607, 192.0), (996.486938, 52.0), (1002.004395, 168.0), (1003.113525, 168.0), (1014.327087, 132.0), (1017.168762, 124.0), (1017.975037, 176.0), (1018.972229, 176.0), (1028.039185, 180.0), (1028.779541, 80.0), (1035.128296, 196.0), (1035.730225, 20.0), (1039.859253, 160.0), (1041.02771, 184.0), (1055.170654, 176.0), (1055.468018, 36.0), (1056.658081, 212.0), (1058.153442, 204.0), (1064.37085, 164.0), (1064.81897, 104.0), (1065.520386, 156.0), (1071.740234, 48.0), (1074.191528, 168.0), (1076.397461, 168.0), (1085.682983, 104.0), (1087.572388, 128.0), (1100.580566, 132.0), (1105.273438, 152.0), (1105.935181, 116.0), (1107.842163, 92.0), (1117.960815, 136.0), (1118.766113, 28.0), (1120.957275, 180.0), (1123.424194, 144.0), (1123.740479, 124.0), (1125.312744, 200.0), (1126.782104, 148.0), (1129.890747, 120.0), (1133.31189, 76.0), (1135.718506, 152.0), (1135.852661, 188.0), (1137.147583, 40.0), (1140.532715, 80.0), (1142.61731, 124.0), (1149.219849, 156.0), (1149.314209, 144.0), (1152.42688, 204.0), (1154.522217, 136.0), (1160.474121, 156.0), (1161.810181, 100.0), (1163.5271, 232.0), (1166.958008, 152.0), (1168.182129, 132.0), (1169.46814, 104.0), (1169.645142, 132.0), (1171.061279, 128.0), (1176.700562, 100.0), (1181.922241, 136.0), (1182.592896, 220.0), (1182.962524, 156.0), (1187.779663, 104.0), (1188.033447, 32.0), (1190.29834, 236.0), (1191.534668, 196.0), (1192.950317, 160.0), (1197.932373, 176.0), (1198.235474, 148.0), (1204.146851, 176.0), (1204.326416, 156.0), (1205.846436, 120.0), (1207.574829, 172.0), (1214.043213, 212.0), (1214.202637, 48.0), (1214.591064, 112.0), (1214.6604, 100.0), (1216.499268, 196.0), (1218.666016, 156.0), (1220.702515, 164.0), (1222.483398, 156.0), (1230.191772, 204.0), (1231.582153, 152.0), (1233.670532, 228.0), (1233.880249, 136.0), (1237.840454, 160.0), (1237.966431, 116.0), (1238.533691, 180.0), (1243.406494, 156.0), (1244.276855, 80.0), (1247.466187, 52.0), (1252.173218, 184.0), (1254.942627, 200.0), (1255.824097, 164.0), (1259.183472, 164.0), (1265.561768, 132.0), (1265.76001, 292.0), (1266.914551, 68.0), (1267.977295, 140.0), (1270.168091, 204.0), (1270.522827, 148.0), (1272.091064, 172.0), (1272.623535, 144.0), (1272.836548, 180.0), (1273.653198, 168.0), (1273.710083, 128.0), (1277.008057, 136.0), (1279.769043, 176.0), (1281.827515, 144.0), (1282.974976, 160.0), (1287.027344, 184.0), (1287.734253, 116.0), (1290.707031, 120.0), (1291.844238, 188.0), (1293.268066, 208.0), (1293.511475, 84.0), (1296.268799, 116.0), (1300.034302, 172.0), (1300.499878, 152.0), (1302.654053, 116.0), (1306.874023, 180.0), (1310.178467, 208.0), (1314.533325, 56.0), (1319.054321, 188.0), (1325.256348, 168.0), (1337.136108, 152.0), (1337.631104, 220.0), (1338.02417, 176.0), (1338.329956, 160.0), (1340.347534, 116.0), (1340.952393, 216.0), (1341.805176, 124.0), (1342.519775, 36.0), (1345.438232, 184.0), (1348.432983, 60.0), (1349.025024, 264.0), (1349.836548, 232.0), (1354.329956, 192.0), (1355.597412, 140.0), (1356.872803, 176.0), (1358.273315, 204.0), (1359.271118, 152.0), (1363.045288, 228.0), (1371.154663, 160.0), (1372.481567, 152.0), (1373.395996, 128.0), (1373.484497, 68.0), (1373.772217, 132.0), (1375.801514, 228.0), (1376.244507, 192.0), (1377.056763, 184.0), (1379.088501, 112.0), (1381.306763, 112.0), (1381.97998, 128.0), (1384.82251, 164.0), (1387.645752, 120.0), (1388.795166, 148.0), (1396.75, 136.0), (1396.898804, 236.0), (1400.218384, 212.0), (1401.052612, 148.0), (1401.521973, 240.0), (1402.237305, 156.0), (1404.175781, 184.0), (1404.354736, 156.0), (1405.026123, 88.0), (1405.45874, 196.0), (1405.645386, 216.0), (1408.661499, 164.0), (1410.454834, 168.0), (1413.311523, 156.0), (1413.670776, 64.0), (1415.519653, 52.0), (1417.294922, 28.0), (1419.01123, 144.0), (1419.468628, 144.0), (1419.760986, 188.0), (1420.038452, 236.0), (1421.171265, 164.0), (1421.974121, 176.0), (1426.13501, 152.0), (1428.330444, 188.0), (1428.87207, 172.0), (1429.353638, 192.0), (1429.842773, 196.0), (1432.40271, 144.0), (1432.523193, 208.0), (1435.002563, 64.0), (1439.189941, 156.0), (1446.674438, 204.0), (1447.022705, 176.0), (1447.885864, 132.0), (1451.401978, 100.0), (1453.343628, 188.0), (1454.2771, 216.0), (1455.749878, 144.0), (1456.175049, 192.0), (1457.033447, 176.0), (1459.237427, 156.0), (1462.158325, 164.0), (1463.315308, 160.0), (1465.714478, 132.0), (1466.148804, 148.0), (1467.078735, 136.0), (1467.719116, 152.0), (1471.19043, 120.0), (1471.297363, 148.0), (1472.08374, 144.0), (1474.306641, 192.0), (1476.355469, 196.0), (1476.538452, 188.0), (1482.969971, 192.0), (1484.641235, 160.0), (1485.914551, 260.0), (1486.858276, 192.0), (1487.134644, 44.0), (1488.155518, 72.0), (1488.316772, 172.0), (1488.692993, 204.0), (1489.169189, 128.0), (1489.238281, 204.0), (1490.590332, 92.0), (1490.9823, 340.0), (1491.689453, 156.0), (1492.019897, 204.0), (1493.473267, 104.0), (1493.733032, 188.0), (1495.904785, 152.0), (1496.335815, 48.0), (1502.215698, 156.0), (1502.377808, 112.0), (1502.632324, 172.0), (1503.843872, 160.0)]"
486,CCMSLIB00003136933,2372,CCCCC=CC=CC=CCCCCCCCC(=O)OCC,[M + H]+,Unknown (LCMS),P,,,307.2631567800905,"[(76.192421, 26.0), (79.055046, 59.0), (81.069504, 628.0), (82.072166, 43.0), (83.051567, 24.0), (83.086075, 92.0), (85.06472, 25.0), (87.043381, 18.0), (91.054405, 41.0), (93.069672, 108.0), (95.085129, 1083.0), (97.063881, 78.0), (97.103363, 93.0), (98.105759, 24.0), (99.078125, 49.0), (100.763603, 11.0), (105.069901, 39.0), (105.133011, 39.0), (107.086479, 178.0), (107.827034, 24.0), (109.067436, 35.0), (109.101669, 548.0), (109.272484, 23.0), (110.104439, 16.0), (111.082321, 45.0), (111.112846, 66.0), (112.085609, 52.0), (114.516121, 24.0), (117.070702, 90.0), (119.087051, 26.0), (121.066406, 24.0), (121.103912, 281.0), (122.101822, 46.0), (123.079536, 64.0), (123.119232, 591.0), (124.118401, 48.0), (125.095329, 73.0), (126.104103, 20.0), (129.092194, 31.0), (131.088089, 169.0), (132.094925, 19.0), (133.103271, 104.0), (134.104736, 45.0), (135.082916, 20.0), (135.118118, 159.0), (136.089417, 17.0), (136.119766, 55.0), (137.098221, 74.0), (137.132462, 404.0), (138.137283, 127.0), (139.111725, 50.0), (139.204697, 30.0), (141.091537, 26.0), (143.108582, 27.0), (144.09259, 42.0), (145.100601, 45.0), (147.118958, 93.0), (149.134521, 124.0), (151.111755, 75.0), (151.126007, 76.0), (151.149811, 195.0), (151.442719, 26.0), (152.127853, 12.0), (153.130264, 53.0), (153.190445, 21.0), (154.135651, 24.0), (157.098312, 28.0), (157.119583, 45.0), (159.025452, 24.0), (159.119431, 99.0), (161.127914, 19.0), (163.112854, 158.0), (163.149826, 92.0), (164.116577, 21.0), (164.152802, 24.0), (165.127411, 57.0), (165.163177, 80.0), (165.256805, 11.0), (165.366409, 25.0), (167.147202, 26.0), (169.124786, 48.0), (170.139435, 37.0), (171.137909, 17.0), (173.133987, 110.0), (175.140915, 27.0), (176.151413, 26.0), (177.110245, 20.0), (177.130295, 110.0), (177.167526, 51.0), (178.131393, 19.0), (178.172333, 26.0), (179.037735, 33.0), (179.071075, 33.0), (179.146164, 37.0), (179.176743, 34.0), (181.113297, 26.0), (183.135132, 18.0), (184.168655, 19.0), (185.157211, 32.0), (187.15126, 48.0), (188.152817, 16.0), (189.122955, 19.0), (191.142746, 91.0), (191.180878, 34.0), (192.140793, 26.0), (194.16629, 24.0), (195.151596, 34.0), (197.148483, 14.0), (197.318069, 18.0), (200.094788, 30.0), (200.764053, 11.0), (201.170044, 36.0), (203.17868, 18.0), (205.162704, 15.0), (207.149231, 37.0), (209.154129, 68.0), (211.168335, 46.0), (213.187851, 28.0), (215.184799, 15.0), (216.119247, 31.0), (217.196442, 30.0), (218.199295, 32.0), (219.180481, 22.0), (219.211731, 43.0), (219.236862, 44.0), (223.153961, 22.0), (223.178772, 47.0), (227.198288, 15.0), (233.154266, 19.0), (233.230255, 52.0), (234.121857, 20.0), (237.063889, 13.0), (237.180908, 106.0), (242.632935, 31.0), (243.212173, 435.0), (244.221039, 58.0), (245.2202, 27.0), (249.135056, 34.0), (251.204895, 76.0), (252.126022, 30.0), (252.206512, 26.0), (252.627899, 22.0), (253.13884, 41.0), (259.203522, 15.0), (259.490967, 37.0), (261.223328, 568.0), (262.124084, 19.0), (262.226929, 59.0), (263.228149, 18.0), (265.176392, 13.0), (265.217712, 38.0), (275.06546, 20.0), (279.239044, 19.0), (282.142029, 28.0), (287.237274, 22.0), (289.266815, 67.0), (305.254425, 77.0), (305.298706, 34.0), (305.330017, 23.0), (305.927032, 20.0), (306.135254, 22.0), (306.202576, 15.0), (306.25119, 31.0), (306.283356, 17.0), (306.31427, 31.0), (306.673492, 15.0), (307.1427, 22.0), (307.200989, 34.0), (307.265411, 2381.0), (307.413788, 22.0), (307.535614, 12.0), (308.268646, 763.0), (309.210205, 42.0), (309.271576, 52.0), (309.300812, 16.0), (378.209137, 27.0), (480.280029, 36.0), (1095.83606, 43.0)]"
509,CCMSLIB00000577862,2392,CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C,[M + H]+,Unknown (LCMS),P,,,784.4167568560906,"[(45.174145, 320.0), (46.062946, 256.0), (46.292759, 312.0), (47.398521, 440.0), (51.354313, 260.0), (51.418758, 260.0), (53.40052, 300.0), (54.451565, 268.0), (57.7696, 332.0), (58.793598, 284.0), (68.488312, 280.0), (68.880943, 340.0), (70.881866, 492.0), (73.947319, 380.0), (74.218689, 260.0), (75.119514, 276.0), (77.501282, 296.0), (80.429161, 320.0), (80.601303, 424.0), (80.700829, 276.0), (81.304932, 312.0), (82.950462, 256.0), (85.743797, 304.0), (86.785583, 420.0), (87.015648, 524.0), (87.216759, 324.0), (91.05204, 732.0), (93.008842, 256.0), (93.064629, 348.0), (99.684685, 520.0), (99.761139, 456.0), (101.064537, 280.0), (102.421646, 416.0), (103.044693, 260.0), (103.125229, 260.0), (103.425171, 440.0), (104.771492, 504.0), (105.03582, 432.0), (105.07151, 1252.0), (105.103828, 476.0), (105.800774, 628.0), (106.539566, 252.0), (111.217163, 328.0), (112.151917, 268.0), (114.092453, 912.0), (115.787178, 292.0), (116.52739, 280.0), (116.903267, 424.0), (117.047424, 344.0), (117.063965, 700.0), (118.066689, 1296.0), (119.072983, 4980.0), (120.081673, 424.0), (120.169807, 284.0), (123.070312, 400.0), (124.074554, 636.0), (128.059235, 360.0), (128.517944, 312.0), (129.060303, 432.0), (130.062134, 284.0), (132.080978, 1684.0), (133.090881, 908.0), (133.233505, 288.0), (133.614594, 548.0), (134.018829, 400.0), (134.098282, 212356.0), (134.17366, 448.0), (134.251663, 552.0), (134.30426, 276.0), (134.330017, 272.0), (134.357239, 436.0), (134.478714, 2876.0), (134.597977, 320.0), (134.620819, 292.0), (135.100815, 22920.0), (135.266937, 336.0), (135.654968, 304.0), (135.813385, 288.0), (135.894577, 344.0), (135.913773, 300.0), (135.95607, 368.0), (136.058945, 348.0), (136.101639, 1464.0), (136.144211, 512.0), (136.185303, 328.0), (136.876114, 344.0), (138.059372, 496.0), (138.140732, 384.0), (138.321625, 324.0), (138.609451, 252.0), (142.037979, 264.0), (142.093475, 460.0), (142.77597, 296.0), (143.08606, 2524.0), (144.08812, 1264.0), (144.268967, 284.0), (145.121246, 480.0), (146.090668, 264.0), (147.027328, 256.0), (149.120331, 256.0), (155.754456, 288.0), (157.100311, 360.0), (158.099991, 1668.0), (159.053818, 252.0), (159.081268, 300.0), (159.116272, 632.0), (160.077118, 1172.0), (160.116302, 264.0), (161.081284, 380.0), (162.091324, 1144.0), (163.386856, 300.0), (164.018433, 312.0), (166.084824, 284.0), (168.877884, 424.0), (169.100723, 260.0), (171.989151, 296.0), (174.091553, 864.0), (174.126266, 728.0), (175.098297, 348.0), (180.102936, 11956.0), (181.105499, 1556.0), (182.104218, 448.0), (184.073288, 368.0), (185.074783, 460.0), (185.096954, 468.0), (186.07962, 352.0), (187.105179, 644.0), (188.072708, 720.0), (188.148056, 264.0), (189.072495, 284.0), (189.147476, 484.0), (192.770325, 284.0), (197.086273, 300.0), (199.912125, 288.0), 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543,CCMSLIB00003139626,2425,CC(C)C(C(=O)O)NC(=O)C1CCC(=O)N1,[M + H]+,Q-ToF (LCMS),P,,,229.1182834440905,"[(54.478741, 1805.144409), (55.054661, 44778.894531), (55.057049, 2651.106934), (56.049915, 17712.410156), (57.057766, 2442.237305), (69.070229, 9828.678711), (69.503632, 2004.058594), (70.065422, 75616.242188), (71.068893, 1841.517456), (72.081024, 1611361.25), (73.084358, 33081.515625), (74.990364, 1665.970703), (84.044472, 1374578.5), (85.042557, 3535.982422), (85.047768, 32815.285156), (86.096466, 292086.34375), (87.099777, 4482.662109), (99.822975, 2293.628906), (100.075699, 11558.851562), (100.684387, 1990.035278), (110.071579, 2741.529541), (116.070602, 472654.625), (117.073814, 8075.744141), (118.086227, 1059545.25), (119.083809, 1664.71582), (119.08989, 29921.664062), (124.679626, 2113.349365), (129.065994, 11997.131836), (138.091339, 163018.796875), (139.095108, 4108.700195), (146.059738, 4318.494629), (155.033508, 1906.089355), (155.117889, 151755.609375), (156.121384, 11007.838867), (158.030029, 1943.242065), (159.971283, 2258.381836), (166.086304, 4088.853516), (177.265976, 2156.796631), (182.128983, 2808.158447), (183.112823, 1722018.875), (184.11618, 108670.398438), (188.071503, 3825.45752), (211.107773, 43047.472656), (228.134583, 2486.87207), (228.232529, 12981.612305), (229.118454, 183271.53125), (229.153397, 49176.734375), (229.23555, 3041.717529), (230.121582, 13193.253906)]"
554,CCMSLIB00000852998,2433,CC1CCCC=CC(=O)C2=C(CC(=O)O1)C=C(C=C2O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,291.1227001280905,"[(69.944283, 125.0), (69.996704, 324.0), (70.218582, 44.0), (70.429031, 123.0), (70.482277, 38.0), (70.949249, 50.0), (70.964325, 305.0), (71.01712, 262.0), (72.388733, 43.0), (72.904053, 209.0), (72.943634, 330.0), (73.089577, 152.0), (73.597321, 255.0), (74.547432, 189.0), (75.077095, 232.0), (75.305962, 116.0), (75.458366, 156.0), (75.475662, 263.0), (75.817345, 172.0), (76.161552, 252.0), (76.248566, 152.0), (76.398537, 248.0), (76.96244, 152.0), (77.038437, 2525.0), (77.128349, 78.0), (77.800705, 25.0), (77.836685, 219.0), (78.00116, 127.0), (78.039391, 553.0), (78.121468, 147.0), (78.160103, 106.0), (78.475868, 59.0), (79.05397, 25045.0), (79.096901, 77.0), (79.228073, 235.0), (79.836693, 28.0), (80.05912, 3080.0), (80.299652, 148.0), (80.370293, 138.0), (80.514694, 71.0), (80.604324, 21.0), (80.665466, 164.0), (80.914368, 186.0), (81.033043, 27575.0), (81.069313, 45802.0), (81.116852, 70.0), (81.149834, 45.0), (81.276688, 93.0), (81.29435, 222.0), (81.311195, 212.0), (81.356697, 28.0), (81.785408, 121.0), (81.943871, 117.0), (82.018005, 270.0), (82.036316, 1147.0), (82.073082, 2150.0), (82.116592, 30.0), (82.349884, 115.0), (82.56633, 45.0), (82.628151, 28.0), (82.992447, 87.0), (83.013321, 312.0), (83.046791, 570.0), (83.312271, 111.0), (83.526482, 28.0), (84.012978, 301.0), (84.108971, 192.0), (84.267189, 130.0), (84.567566, 114.0), (84.65699, 261.0), (84.719582, 86.0), (85.065147, 599.0), (85.371017, 287.0), (85.603844, 150.0), (85.631638, 219.0), (85.734451, 268.0), (85.925865, 137.0), (85.968704, 59.0), (86.233299, 177.0), (86.527985, 109.0), (86.656006, 84.0), (86.679329, 109.0), (87.172585, 207.0), (87.580147, 34.0), (88.946487, 128.0), (89.038834, 264.0), (89.145325, 66.0), (90.008156, 62.0), (90.76078, 103.0), (91.054451, 14681.0), (91.353683, 159.0), (91.532394, 45.0), (91.622414, 161.0), (92.059143, 997.0), (92.658699, 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(199.998428, 156.0), (200.136368, 68.0), (202.780609, 100.0), (202.96489, 148.0), (204.57016, 60.0), (204.803665, 164.0), (206.058884, 212.0), (206.236053, 96.0), (206.459076, 56.0), (207.063812, 132.0), (207.670578, 64.0), (207.845581, 64.0), (207.963257, 132.0), (208.000565, 148.0), (208.040756, 168.0), (208.074432, 6912.0), (208.144119, 84.0), (208.221664, 68.0), (208.447403, 132.0), (208.667068, 104.0), (209.015106, 72.0), (209.048492, 220.0), (209.082352, 5268.0), (209.337524, 68.0), (209.429688, 56.0), (209.559326, 104.0), (209.691879, 68.0), (209.985962, 100.0), (210.083694, 540.0), (210.78566, 72.0), (211.063156, 144.0), (211.093628, 276.0), (211.135452, 112.0), (211.170166, 80.0), (211.505814, 160.0), (211.583969, 168.0), (211.676636, 52.0), (212.337387, 36.0), (212.920761, 156.0), (213.132828, 40.0), (213.298477, 104.0), (213.632904, 64.0), (213.929749, 64.0), (216.929977, 80.0), (219.57637, 84.0), (220.807983, 68.0), (221.601334, 92.0), (221.835464, 168.0), (222.066757, 132.0), (224.070358, 88.0), (224.138885, 132.0), (224.29982, 220.0), (225.655197, 80.0), (226.080856, 228.0), (226.163773, 104.0), (228.938004, 224.0), (229.896683, 92.0), (232.053467, 172.0), (233.830566, 176.0), (234.94751, 204.0), (236.06488, 332.0), (237.067886, 168.0), (237.65358, 80.0), (237.675064, 112.0), (239.596741, 220.0), (240.293518, 100.0), (241.074356, 676.0), (242.08429, 140.0), (252.145081, 132.0), (252.669998, 196.0), (253.765854, 44.0), (253.876846, 140.0), (254.029099, 96.0), (254.079559, 8900.0), (254.61525, 60.0), (254.648071, 56.0), (254.705246, 84.0), (254.886337, 144.0), (254.924469, 40.0), (255.08165, 1796.0), (255.124725, 236.0), (255.242355, 80.0), (255.375931, 88.0), (255.449097, 44.0), (255.60817, 40.0), (256.083893, 196.0), (256.315094, 76.0), (256.850708, 204.0), (256.904968, 72.0), (256.962372, 132.0), (257.02301, 80.0), (257.095459, 188.0), (257.265564, 160.0), (258.748993, 104.0), (259.040436, 44.0), (259.085297, 48.0), (260.00235, 48.0), (260.798889, 52.0), (261.113983, 164.0), (264.039276, 164.0), (265.516144, 36.0), (269.275299, 48.0), (270.138245, 132.0), (278.229095, 68.0), (278.308777, 28.0), (285.123688, 56.0), (296.35321, 108.0), (302.137543, 152.0), (313.577728, 100.0), (314.029053, 124.0), (317.470276, 96.0), (317.683105, 48.0), (319.057495, 136.0), (320.548889, 60.0), (328.155304, 96.0), (333.069916, 92.0), (337.315155, 120.0), (341.032074, 40.0), (355.311249, 144.0), (360.995239, 64.0), (362.380676, 64.0), (362.752075, 108.0), (400.252228, 148.0), (408.054779, 32.0), (412.533905, 124.0), (430.257172, 52.0), (500.544525, 52.0), (506.722015, 100.0), (537.771423, 140.0), (561.281128, 84.0), (576.338196, 48.0), (584.889404, 52.0), (603.333862, 136.0), (626.266541, 36.0), (632.623352, 44.0), (670.268127, 68.0), (694.517029, 92.0), (715.294922, 64.0), (804.14209, 204.0), (1016.38916, 176.0), (1019.240295, 208.0), (1041.165161, 212.0), (1056.635864, 100.0), (1072.859497, 60.0), (1077.127441, 56.0), (1092.296265, 100.0), (1096.075439, 68.0), (1110.189331, 64.0), (1110.29541, 148.0), (1113.846436, 48.0), (1121.378662, 132.0), (1140.085205, 232.0), (1145.670166, 160.0), (1146.458496, 72.0), (1150.174805, 48.0), (1184.063965, 112.0), (1196.809692, 148.0), (1204.789673, 56.0), (1205.764038, 192.0), (1210.357544, 176.0), (1236.855957, 188.0), (1238.326294, 116.0), (1240.792969, 152.0), (1243.774536, 136.0), (1259.074707, 184.0), (1290.248657, 168.0), (1309.185059, 180.0), (1311.187988, 156.0), (1312.254883, 108.0), (1327.838745, 192.0), (1337.276855, 56.0), (1337.415161, 44.0), (1340.058716, 120.0), (1342.90918, 136.0), (1346.200684, 188.0), (1353.096069, 120.0), (1363.497925, 100.0), (1368.345581, 188.0), (1382.037354, 208.0), (1394.213867, 208.0), (1395.016602, 224.0), (1405.869141, 148.0), (1416.15686, 184.0), (1419.236938, 176.0), (1429.701294, 132.0), (1435.094971, 164.0), (1443.559937, 116.0), (1444.459961, 176.0), (1449.874512, 204.0), (1452.375854, 240.0), (1462.885254, 144.0), (1467.746216, 256.0), (1470.622437, 192.0), (1474.448975, 196.0), (1475.64917, 164.0), (1476.689209, 140.0), (1478.732056, 156.0), (1478.823975, 164.0), (1481.48877, 136.0), (1481.994385, 208.0), (1484.700439, 180.0), (1489.259521, 92.0), (1492.049072, 152.0), (1492.21814, 224.0), (1492.464233, 128.0), (1493.748657, 200.0), (1494.402588, 164.0), (1499.253906, 120.0)]"
621,CCMSLIB00001058350,2489,CNC(=O)N(C)C1=NC2=CC=CC=C2S1,[M + H]+,Orbitrap (LCMS),P,,,222.06955942409053,"[(71.060844, 867243.875), (74.005821, 94618.40625), (79.680511, 81111.078125), (80.04982, 516492.96875), (81.296532, 78670.117188), (86.497421, 82037.796875), (91.054451, 135224.921875), (92.049652, 1861402.5), (96.003006, 541868.9375), (105.049088, 100607.6875), (106.41832, 96322.375), (109.01078, 551859.875), (119.049507, 368073.53125), (119.085861, 199858.96875), (123.014, 593341.5625), (123.044403, 5815597.0), (124.021889, 14800393.0), (127.470551, 106916.351562), (135.044357, 111008.3125), (137.059891, 182915.828125), (147.080612, 173745.328125), (150.02504, 16600732.0), (160.863663, 102407.757812), (163.032516, 168943.625), (164.04071, 138860.015625), (164.989487, 135744.140625), (164.992493, 279277.15625), (165.042755, 2853487.0), (165.048309, 391646464.0), (165.091492, 5420829.5), (165.106125, 343684.625), (167.441757, 106661.65625), (178.122742, 220060.984375), (196.490997, 106735.398438), (211.425797, 121326.757812), (222.070206, 44108800.0), (222.113312, 1085008.875)]"
654,CCMSLIB00000078467,2521,CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1O)O)OC(=O)C5=CC=CC=C5)(CO4)OC(=O)C)O)C)O,[M + H]+,Unknown (LCMS),P,,,545.237732,"[(45.994652, 172.0), (46.071629, 176.0), (49.424213, 148.0), (49.462002, 228.0), (49.894085, 192.0), (49.999584, 156.0), (50.30122, 200.0), (51.055019, 204.0), (51.327015, 180.0), (51.682693, 140.0), (51.718472, 196.0), (53.304985, 148.0), (55.26115, 188.0), (55.425507, 176.0), (56.051102, 156.0), (57.032894, 208.0), (60.129696, 144.0), (60.578114, 212.0), (61.490875, 192.0), (64.317986, 168.0), (67.572998, 152.0), (67.913742, 168.0), (70.346321, 168.0), (70.358009, 204.0), (72.475624, 152.0), (75.082695, 172.0), (75.343338, 212.0), (76.359146, 224.0), (78.418205, 180.0), (78.981468, 160.0), (80.855064, 148.0), (81.612091, 152.0), (81.961288, 176.0), (87.41526, 228.0), (87.970688, 148.0), (88.451111, 156.0), (90.308334, 152.0), (91.052483, 264.0), (91.258438, 164.0), (92.04921, 184.0), (93.071907, 264.0), (95.052284, 168.0), (95.085098, 340.0), (97.100998, 144.0), (97.564148, 160.0), (98.419243, 140.0), (99.043068, 312.0), (100.140625, 148.0), (101.365295, 144.0), (103.051521, 208.0), (103.508659, 208.0), (103.94043, 156.0), (104.7761, 148.0), (105.032768, 3752.0), (105.069336, 592.0), (106.035057, 612.0), (106.274788, 224.0), (107.040588, 188.0), (107.08683, 292.0), (108.11499, 164.0), (108.287086, 160.0), (108.433937, 144.0), (109.066307, 488.0), (109.104416, 412.0), (110.065163, 164.0), (110.262703, 108.0), (111.044342, 280.0), (111.0821, 332.0), (111.990173, 160.0), (113.058502, 164.0), (115.05233, 152.0), (117.073128, 260.0), (117.766678, 148.0), (119.048836, 300.0), (119.086266, 184.0), (119.259575, 148.0), (119.611961, 188.0), (120.092545, 260.0), (120.178596, 248.0), (121.064346, 684.0), (121.100525, 320.0), (121.239174, 152.0), (121.462814, 160.0), (122.062393, 144.0), (122.104492, 140.0), (123.045013, 184.0), (123.079842, 760.0), (123.20192, 156.0), (124.453293, 172.0), (125.061958, 172.0), (125.091362, 140.0), (126.191238, 152.0), (129.066711, 136.0), (129.553726, 200.0), (129.589981, 140.0), (131.082748, 360.0), (131.484238, 140.0), (131.959381, 200.0), (132.096527, 132.0), (132.692032, 152.0), (133.065445, 2408.0), (133.099838, 1480.0), (133.507202, 160.0), (134.063614, 192.0), (134.110641, 164.0), (134.738098, 164.0), (135.040924, 308.0), (135.078674, 1248.0), (135.118118, 344.0), (136.067505, 304.0), (136.088455, 164.0), (136.120911, 192.0), (137.057999, 660.0), (137.094238, 1332.0), (137.158554, 160.0), (137.776978, 200.0), (138.058258, 152.0), (138.092545, 316.0), (139.032043, 156.0), (139.07431, 520.0), (139.111908, 160.0), (139.147064, 164.0), (139.494766, 152.0), (140.04303, 204.0), (140.076004, 172.0), (141.065613, 216.0), (141.088486, 640.0), (141.717514, 144.0), (141.860168, 188.0), (142.078186, 176.0), (142.757675, 140.0), (143.08165, 172.0), (143.491074, 148.0), (144.133148, 176.0), (145.064011, 612.0), (145.100296, 280.0), (146.072754, 156.0), (146.10585, 148.0), (147.042175, 232.0), (147.078964, 668.0), (147.119339, 176.0), (148.047119, 160.0), (148.082489, 292.0), (148.670166, 152.0), (149.057465, 1028.0), (149.09433, 1712.0), (150.061569, 144.0), (150.103348, 148.0), (151.033524, 148.0), (151.074371, 884.0), (151.111115, 824.0), (152.040527, 140.0), (152.076263, 176.0), (152.116882, 148.0), (152.637482, 156.0), (152.932709, 212.0), (153.058701, 136.0), (153.084412, 268.0), (153.135437, 156.0), (154.078354, 180.0), (154.427948, 180.0), (155.090698, 228.0), (155.955322, 160.0), (156.090103, 300.0), (156.109467, 140.0), (156.320923, 144.0), (157.062485, 284.0), (157.09758, 676.0), (158.071518, 216.0), (158.105255, 168.0), (159.079376, 1200.0), (159.119003, 260.0), (160.084717, 276.0), (161.00148, 196.0), (161.057938, 524.0), (161.095383, 948.0), (161.129745, 200.0), (162.063705, 180.0), (162.100052, 564.0), (162.150085, 152.0), (163.039291, 132.0), (163.074829, 580.0), (163.108627, 528.0), (164.080536, 400.0), (165.054382, 436.0), (165.090118, 1352.0), (167.066177, 464.0), (167.106659, 448.0), (167.441483, 172.0), (168.087158, 296.0), (168.114365, 180.0), (169.054184, 172.0), (169.09903, 512.0), (170.064636, 172.0), (170.105545, 140.0), (171.077103, 540.0), (171.115585, 476.0), (171.149902, 172.0), (172.080582, 184.0), (172.117691, 108.0), (173.067719, 152.0), (173.095291, 1036.0), (173.504028, 160.0), (173.742676, 148.0), (174.100403, 216.0), (174.154816, 224.0), (175.033218, 152.0), (175.075684, 428.0), (175.112244, 356.0), (175.135574, 148.0), (176.08017, 516.0), (176.503006, 196.0), (176.902512, 144.0), (177.052307, 376.0), (177.089783, 1316.0), (177.122299, 300.0), (178.053284, 196.0), (178.075745, 292.0), (178.092361, 456.0), (179.070648, 716.0), (179.103531, 528.0), (179.221115, 164.0), (180.072128, 212.0), (180.106064, 192.0), (181.09903, 508.0), (181.262619, 188.0), (181.844574, 216.0), (182.056671, 140.0), (182.109329, 112.0), (183.080826, 388.0), (183.112015, 448.0), (183.151337, 208.0), (184.118073, 168.0), (185.055252, 152.0), (185.094849, 444.0), (185.133392, 420.0), (185.556503, 180.0), (186.098343, 136.0), (186.134232, 156.0), (186.949966, 204.0), (187.071457, 432.0), (187.110153, 980.0), (187.152847, 136.0), (188.069778, 156.0), (188.085709, 460.0), (188.114639, 132.0), (188.87291, 136.0), (189.051086, 144.0), (189.089157, 548.0), (189.124603, 308.0), (190.094711, 164.0), (191.068512, 556.0), (191.106201, 232.0), (192.109482, 148.0), (193.045822, 140.0), (193.099121, 600.0), (194.092712, 144.0), (194.436554, 140.0), (195.067154, 816.0), (195.115891, 456.0), (196.066238, 520.0), (196.099487, 180.0), (196.114746, 356.0), (197.093399, 836.0), (197.132187, 256.0), (198.075256, 164.0), (198.099472, 560.0), (198.134521, 180.0), (199.076553, 152.0), (199.109009, 836.0), (199.157013, 136.0), (200.077011, 144.0), (200.112854, 356.0), (200.156387, 224.0), (201.054062, 308.0), (201.09166, 532.0), (201.125458, 724.0), (202.092407, 164.0), (202.136658, 216.0), (202.160767, 104.0), (203.065536, 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(1500.878418, 128.0), (1500.947754, 160.0), (1501.063477, 188.0), (1501.171387, 128.0), (1501.371948, 192.0), (1501.510742, 148.0), (1501.973511, 160.0), (1502.119995, 180.0), (1503.022705, 140.0), (1503.353027, 200.0), (1503.508911, 64.0), (1503.562866, 176.0), (1503.956543, 172.0), (1504.079956, 140.0)]"
724,CCMSLIB00000479611,2580,C(C(C(=O)O)N)S,[M + H]+,Orbitrap (LCMS),P,,,122.02702591609054,"[(56.050392, 42345.585938), (57.034729, 8275.46875), (58.996159, 386116.8125), (73.221016, 8805.25), (74.007462, 7222.203613), (76.022491, 1004393.6875), (80.0513, 3623.723633), (86.992828, 243361.84375), (88.042358, 5243.276367), (93.066216, 11583.741211), (94.0681, 10610.408203), (104.074631, 64400.964844), (105.004654, 289717.34375), (107.076355, 18734.919922), (107.622299, 4155.836914), (122.079407, 520521.84375), (123.059181, 17090.435547), (127.828667, 4254.670898)]"
767,CCMSLIB00000849064,2620,COC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)OC4C(C(C(CO4)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,449.1078379120905,"[(71.060341, 220.0), (72.007019, 257.0), (72.523254, 207.0), (73.029465, 586.0), (78.004967, 191.0), (78.284859, 292.0), (80.734871, 311.0), (81.032547, 226.0), (85.021324, 167.0), (86.066101, 228.0), (89.323105, 210.0), (90.180069, 200.0), (92.024277, 295.0), (93.029793, 264.0), (93.470978, 294.0), (96.018364, 207.0), (96.136452, 177.0), (97.161316, 274.0), (99.483086, 217.0), (102.662086, 219.0), (103.770378, 90.0), (107.050545, 185.0), (108.019691, 334.0), (109.026077, 245.0), (110.014732, 265.0), (110.037834, 1406.0), (110.067665, 148.0), (115.034653, 178.0), (117.420418, 176.0), (117.926453, 227.0), (118.578308, 322.0), (120.020683, 147.0), (120.344536, 263.0), (121.026352, 505.0), (121.553131, 251.0), (122.361191, 127.0), (124.009743, 554.0), (124.050415, 146.0), (124.130836, 282.0), (126.036255, 377.0), (126.12542, 202.0), (126.855751, 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823,CCMSLIB00003131209,2671,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O,[M + H]+,Unknown (LCMS),P,,,594.3765454540905,"[(117.033424, 2.481718), (123.126488, 4.229401), (124.981117, 202.817032), (125.765274, 2.27648), (139.268005, 7.579168), (141.06311, 3.156072), (142.38327, 15.564611), (149.193298, 8.039475), (154.006729, 3.727571), (166.036453, 78.380142), (169.998047, 19.162159), (171.07692, 7.787161), (173.20285, 1.762121), (181.043976, 5.836637), (182.94519, 21.871605), (184.011932, 18996.042969), (184.897293, 209.109909), (185.989685, 17.779057), (187.09906, 5.460574), (189.140778, 3.157302), (190.083221, 5.283642), (191.126862, 12.241135), (194.056396, 4.479252), (195.157227, 3.13504), (201.170731, 48.191441), (202.976944, 11.613443), (206.026413, 6.30137), (209.252975, 28.860912), (219.223633, 21.444935), (222.12677, 14.463449), (226.402267, 6.64071), (227.194244, 2.962987), (237.191559, 23.007935), (240.09494, 6.032749), (246.145111, 10.660253), (249.096161, 11.429692), (250.170502, 2.763121), (253.132477, 8.877502), (262.0513, 7.843677), (267.310791, 9.772412), (274.473816, 9.72398), (276.314545, 17.634329), (277.161407, 8.998073), (281.165161, 31.969646), (282.169037, 17.735168), (282.991882, 11.58645), (291.205536, 9.406381), (292.416962, 9.045769), (293.200317, 7.735567), (294.398041, 3.964517), (296.660797, 11.961865), (298.300049, 10.870056), (301.091187, 15.827044), (309.170074, 4.656188), (310.242889, 5.556452), (311.134064, 13.273171), (312.390045, 33.754021), (313.219482, 12.745008), (314.617462, 24.870132), (316.198059, 27.447372), (321.336823, 7.395101), (325.898163, 4.507174), (332.376556, 7.910614), (335.233337, 12.099538), (336.436096, 20.256386), (337.154907, 3.704513), (338.206696, 90.071762), (340.042847, 239.510468), (340.761963, 4.227478), (341.492523, 30.330971), (342.383362, 53.884045), (343.226715, 5.419572), (347.313171, 4.076456), (350.526886, 25.893192), (351.517639, 23.424398), (352.376495, 10.754262), (354.199036, 13.212391), (356.093109, 105.799164), (357.431519, 20.262007), (364.405762, 15.682992), (377.562225, 15.782135), (380.344116, 15.644768), (381.506104, 5.119085), (388.259521, 39.452866), (389.460663, 10.984981), (391.269287, 28.399677), (392.427429, 10.298748), (394.294403, 9.599279), (401.371765, 21.079741), (403.454407, 5.197168), (405.189392, 22.30674), (406.449554, 140.586395), (407.5867, 17.714512), (409.466736, 15.547886), (410.714966, 3.510648), (411.351837, 92.810791), (414.340393, 5.851041), (415.909668, 21.461802), (425.435913, 9.298432), (431.470306, 11.609777), (432.346405, 7.909985), (433.325836, 4.846034), (435.426758, 12.882174), (436.415985, 20.690485), (437.405548, 11.438873), (441.558899, 10.904673), (443.131622, 4.41003), (449.370117, 3.192372), (452.403503, 125.781937), (453.344543, 495.084869), (454.372803, 7.394735), (456.17395, 8.208282), (457.432159, 3.365151), (461.406311, 3.51089), (464.51355, 37.791302), (473.299377, 15.604774), (475.434692, 49.722935), (478.489319, 115.316124), (479.284668, 19.756031), (480.306671, 7.072295), (481.15506, 25.204409), (483.173248, 6.487104), (484.579315, 12.509444), (487.116302, 6.412295), (487.779449, 16.203516), (490.266541, 26.131376), (491.252258, 32.552635), (492.32724, 5.416293), (493.88736, 59.807068), (495.488647, 16.849119), (496.463501, 206.338531), (503.453094, 12.019333), (504.544861, 22.352589), (505.194458, 4.955661), (506.210419, 48.091885), (509.332245, 7.329922), (510.255585, 24.523659), (512.496826, 13.364236), (513.608765, 10.645439), (517.391418, 3.80467), (518.552612, 21.759809), (519.560059, 8.850422), (520.34967, 10.883426), (523.505127, 10.249226), (524.605652, 17.238071), (525.460327, 4.830632), (527.945007, 32.397274), (530.411682, 22.867619), (531.487183, 40.675201), (532.520386, 11.854588), (533.229614, 23.797787), (534.343201, 471.691284), (535.336304, 773.654297), (536.407288, 28.330597), (537.35907, 3.612676), (538.29126, 34.781822), (539.332092, 214.868469), (540.620789, 37.788731), (541.583313, 44.377705), (542.946594, 17.151073), (544.367798, 13.190861), (548.35614, 6.302411), (549.501282, 24.173389), (550.409363, 44.056099), (551.303223, 60.536995), (552.444763, 23.549404), (557.873474, 26.935211), (558.488953, 90.503601), (559.70282, 37.176804), (560.6604, 9.944016), (561.422729, 17.72941), (562.589844, 16.712818), (565.320679, 36.951523), (566.300903, 70.062943), (569.3255, 52.678841), (570.259216, 16.781572), (571.133911, 11.525715), (575.561768, 935.151611), (576.450684, 604.001221), (577.46814, 200.940598), (579.809082, 8.327706), (584.797729, 56.829124), (585.625427, 64.432808), (593.438843, 483.276917), (594.432312, 525.13385), (595.418701, 125.803833), (596.241516, 8.594616)]"
824,CCMSLIB00003131209,2671,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC=O,[M + H]+,Unknown (LCMS),P,,,594.3765454540905,"[(91.004768, 75.935799), (97.101952, 94.019753), (97.153809, 77.525208), (98.983894, 228.708344), (101.543221, 83.112061), (104.106834, 3889.918945), (105.471664, 71.76223), (121.099274, 102.395279), (124.999573, 2625.088867), (145.209229, 79.335693), (146.981613, 351.396576), (154.847885, 75.327171), (170.116104, 160.241577), (180.9534, 98.697784), (183.721573, 131.192383), (183.727066, 80.894974), (183.744263, 166.907684), (183.759369, 161.830994), (183.796738, 151.663666), (183.804047, 154.727341), (183.811203, 136.635956), (183.81958, 203.876785), (183.825851, 157.25029), (183.834213, 164.209427), (183.841614, 160.571182), (183.848938, 159.576462), (183.85701, 207.825485), (183.863922, 193.890503), (183.872772, 311.522766), (183.887436, 285.053772), (183.894409, 229.782501), (183.90126, 199.440582), (183.909958, 302.871063), (183.917236, 271.492798), (183.924088, 282.142578), (183.93248, 374.25592), (183.939484, 325.338318), (183.947052, 326.493103), (183.954941, 388.054779), (183.962402, 395.384796), (183.969681, 384.977264), (183.977493, 446.76709), (183.984589, 438.649994), (183.992844, 633.545166), (184.0, 588.063416), (184.007614, 632.304871), (184.015045, 682.142944), (184.022934, 833.319824), (184.029938, 812.46167), (184.038162, 1048.896729), (184.044388, 792.462769), (184.072693, 147930.15625), (184.098663, 868.97345), (184.105316, 896.909485), (184.113342, 983.305847), (184.120346, 774.578491), (184.128372, 803.384888), (184.135651, 664.81427), (184.143433, 635.866882), (184.15062, 517.844849), (184.158371, 495.243347), (184.166199, 507.221405), (184.17337, 421.193176), (184.181122, 400.275879), (184.188507, 358.487701), (184.196442, 379.531891), (184.20372, 338.832092), (184.211075, 291.544586), (184.219376, 364.130432), (184.226242, 261.276306), (184.232666, 226.381577), (184.242065, 330.036194), (184.2491, 248.954254), (184.255936, 196.921036), (184.265152, 314.781555), (184.27951, 223.060806), (184.286819, 188.307617), (184.294601, 199.201218), (184.302032, 182.557083), (184.30986, 196.062225), (184.3172, 163.784195), (184.324371, 145.805954), (184.332855, 161.839172), (184.338791, 133.47113), (184.347763, 166.894928), (184.354965, 151.763916), (184.362122, 119.120659), (184.370758, 173.424316), (184.375961, 109.12764), (184.385803, 156.696014), (184.392685, 115.906288), (184.400009, 100.923691), (184.416092, 148.006973), (184.422348, 90.176086), (184.43869, 137.366318), (184.444504, 89.204407), (184.514709, 126.317596), (184.520172, 72.150055), (184.552368, 116.642944), (184.558624, 82.025177), (214.212753, 87.920082), (236.985641, 80.180183), (262.07843, 100.146202), (274.120453, 79.783356), (313.268158, 139.072388), (338.135895, 176.104309), (339.287323, 183.725677), (340.00412, 366.455566), (356.149597, 260.637268), (361.409515, 80.503723), (389.338531, 364.973267), (390.341125, 146.948181), (411.310486, 456.121521), (419.188019, 274.074738), (426.381256, 82.469368), (449.197449, 367.131104), (453.312775, 268.766083), (475.212311, 366.851044), (478.259216, 712.438477), (478.327057, 324.15979), (496.339844, 245.810287), (534.285461, 667.220703), (535.275513, 218.561707), (594.373962, 2596.140381)]"
890,CCMSLIB00000847229,2733,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,887.2604349440905,"[(70.49057, 297.0), (71.013153, 233.0), (71.050117, 4781.0), (72.05304, 142.0), (75.04467, 255.0), (76.043167, 247.0), (76.593842, 151.0), (78.84008, 212.0), (83.050056, 348.0), (85.028976, 8926.0), (85.108971, 409.0), (85.307083, 136.0), (85.474304, 133.0), (86.031181, 631.0), (86.717262, 153.0), (87.043159, 278.0), (88.282173, 140.0), (91.05439, 891.0), (97.031883, 405.0), (99.044907, 110.0), (101.060204, 665.0), (102.440666, 174.0), (106.417534, 107.0), (107.050514, 500.0), (109.029678, 394.0), (111.044846, 746.0), (117.056595, 222.0), (118.04071, 238.0), (119.013786, 161.0), (119.050201, 5997.0), (120.053841, 267.0), (120.944725, 125.0), (121.029358, 416.0), (127.038185, 745.0), (127.918999, 202.0), (129.053268, 2433.0), (130.060318, 187.0), (135.08194, 125.0), (137.022583, 203.0), (139.037979, 229.0), (142.423141, 254.0), (142.996567, 89.0), (143.838181, 130.0), (144.208405, 169.0), (145.051788, 190.0), (146.594635, 115.0), (146.734985, 193.0), (146.789886, 163.0), (146.864929, 118.0), (146.941818, 99.0), (147.044373, 165346.0), (147.089539, 317.0), (147.26001, 91.0), (147.299179, 177.0), (147.355713, 225.0), (147.37706, 471.0), (147.410873, 124.0), (147.566986, 96.0), (147.718933, 196.0), (148.047302, 14160.0), (148.240448, 210.0), (148.834351, 87.0), (149.050735, 1422.0), (149.117172, 155.0), (149.238098, 80.0), (151.041992, 259.0), (155.683792, 180.0), (155.939758, 121.0), (159.01709, 234.0), (163.028366, 163.0), (163.056641, 146.0), (165.020004, 558.0), (165.05513, 9020.0), (166.058228, 412.0), (167.074493, 182.0), (169.064774, 192.0), (169.250702, 305.0), (172.214645, 302.0), (173.050842, 116.0), (174.049805, 96.0), (177.055756, 125.0), (178.93161, 218.0), (179.036743, 167.0), (181.061401, 175.0), (183.021759, 157.0), (186.062424, 197.0), (187.073303, 551.0), (191.207626, 278.0), (193.498322, 253.0), (195.069611, 98.0), (197.316238, 207.0), (198.061569, 121.0), (199.05957, 83.0), (200.369064, 242.0), (201.05307, 602.0), (201.633133, 179.0), (203.072174, 383.0), (207.390213, 279.0), (213.054764, 255.0), (214.058273, 173.0), (215.070129, 222.0), (216.076935, 157.0), (219.159622, 102.0), (220.966904, 159.0), (223.371017, 102.0), (226.060562, 149.0), (227.042267, 179.0), (227.079391, 244.0), (228.631409, 170.0), (229.075958, 126.0), (231.068695, 1373.0), (232.365448, 247.0), (237.080429, 230.0), (239.100342, 109.0), (239.194839, 294.0), (243.065857, 345.0), (243.851379, 211.0), (245.427338, 110.0), (246.248245, 157.0), (247.074249, 160.0), (247.699661, 102.0), (249.079895, 178.0), (250.398926, 339.0), (252.402649, 124.0), (253.914413, 191.0), (255.048355, 126.0), (257.10437, 127.0), (257.866516, 402.0), (258.446472, 105.0), (261.067688, 109.0), (262.959625, 187.0), (265.044556, 148.0), (265.604187, 223.0), (265.680176, 133.0), (267.084534, 140.0), (269.786621, 165.0), (270.500488, 233.0), (273.046417, 233.0), (273.07489, 398.0), (275.096558, 586.0), (276.103516, 121.0), (277.81308, 159.0), (281.138031, 90.0), (284.677338, 539.0), (284.827301, 205.0), (285.035614, 215.0), (285.631836, 231.0), (285.916016, 444.0), (286.009125, 186.0), (286.054596, 140.0), (286.22348, 240.0), (286.312653, 310.0), (286.735992, 214.0), (286.829681, 468.0), (286.878235, 336.0), (286.916656, 463.0), (286.940887, 581.0), (287.055664, 339885.0), (287.13559, 462.0), (287.157745, 679.0), (287.265625, 442.0), (287.364563, 133.0), (287.56546, 208.0), (287.659241, 247.0), (287.721008, 84.0), (287.83194, 168.0), (287.992249, 114.0), (288.058472, 38989.0), (288.184143, 160.0), (288.226685, 129.0), (288.943176, 191.0), (289.061707, 4646.0), (290.036926, 358.0), (290.115875, 87.0), (290.170349, 151.0), (290.212494, 169.0), (291.036774, 254.0), (291.087616, 3343.0), (292.049133, 144.0), (292.088623, 140.0), (293.066528, 194.0), (293.104401, 1162.0), (294.113525, 122.0), (295.491089, 188.0), (299.120789, 121.0), (301.276367, 187.0), (304.311096, 140.0), (309.096344, 14251.0), (309.166382, 166.0), (310.10434, 1335.0), (310.481049, 186.0), (310.863983, 124.0), (311.0401, 120.0), (315.039032, 198.0), (319.085388, 235.0), (329.066437, 649.0), (330.073608, 436.0), (332.340179, 103.0), (345.564423, 176.0), (358.245758, 82.0), (365.059265, 269.0), (398.120361, 162.0), (403.555298, 238.0), (403.831482, 201.0), (413.088226, 264.0), (415.097137, 173.0), (415.124878, 210.0), (429.273315, 105.0), (431.305969, 103.0), (431.95459, 98.0), (432.15509, 210.0), (432.774506, 157.0), (433.014221, 1058.0), (433.113983, 96519.0), (433.459076, 125.0), (433.595795, 126.0), (433.667725, 219.0), (433.739288, 102.0), (434.117157, 16544.0), (434.464508, 286.0), (434.710785, 325.0), (435.055237, 185.0), (435.11676, 1217.0), (436.789398, 109.0), (437.143768, 204.0), (448.454773, 79.0), (449.104187, 128.0), (454.061401, 162.0), (455.118683, 158.0), (455.16153, 557.0), (456.157379, 619.0), (475.137482, 124.0), (556.141724, 144.0), (576.546631, 98.0), (577.128296, 387.0), (578.137573, 431.0), (579.157471, 185.0), (580.17041, 117.0), (595.153687, 1066.0), (634.031799, 207.0), (723.199707, 2050.0), (723.314636, 114.0), (724.211975, 605.0), (725.213806, 352.0), (741.205261, 4469.0), (742.079346, 197.0), (742.147644, 142.0), (742.211121, 938.0), (743.227356, 287.0), (743.644043, 110.0), (869.140747, 142.0), (869.24408, 304.0), (870.239685, 1025.0), (871.253418, 405.0), (873.085693, 104.0), (887.24762, 256.0), (888.267212, 238.0), (888.499512, 348.0), (1282.684937, 113.0), (1310.273438, 220.0), (1571.697754, 391.0), (1577.833984, 162.0), (1821.581421, 229.0), (1822.525757, 303.0), (1961.780518, 243.0)]"
910,CCMSLIB00000846012,2751,C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=C(C5=C4OC(=CC5=O)C6=CC=C(C=C6)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,539.0972732280906,"[(91.058189, 283.0), (92.058998, 154.0), (103.13179, 237.0), (111.008202, 176.0), (111.042107, 252.0), (119.047134, 742.0), (119.720604, 169.0), (120.057396, 179.0), (121.02845, 5662.0), (131.051041, 172.0), (131.765915, 156.0), (145.027863, 2254.0), (146.027725, 138.0), (147.034531, 125.0), (153.018524, 3253.0), (154.017319, 309.0), (157.062744, 163.0), (157.306732, 324.0), (159.041428, 214.0), (162.382553, 127.0), (163.00032, 168.0), (163.038666, 481.0), (165.022766, 253.0), (167.568283, 204.0), (169.062653, 121.0), (170.234695, 126.0), (171.049118, 264.0), (173.023849, 152.0), (173.05957, 241.0), (177.054474, 270.0), (181.062485, 201.0), (185.054062, 289.0), (187.077759, 159.0), (188.079529, 118.0), (192.042984, 284.0), (193.063797, 114.0), (195.044403, 650.0), (195.436111, 128.0), (197.91893, 158.0), (198.938797, 90.0), (199.040039, 1199.0), (201.045593, 128.0), (203.223816, 134.0), (203.547348, 244.0), (205.071213, 97.0), (207.077805, 221.0), (209.04451, 225.0), (209.348969, 190.0), (212.700409, 142.0), (213.053391, 437.0), (214.055344, 164.0), (214.75354, 137.0), (215.073715, 98.0), (216.06575, 201.0), (216.684052, 180.0), (217.045822, 138.0), (221.06282, 283.0), (222.067535, 122.0), (223.035736, 142.0), (223.076584, 348.0), (225.021835, 131.0), (227.069901, 89.0), (229.011047, 230.0), (231.031479, 227.0), (233.061096, 153.0), (237.053314, 1046.0), (238.065048, 135.0), (239.040512, 598.0), (239.079453, 261.0), (241.051102, 2227.0), (241.5634, 242.0), (242.054947, 919.0), (242.698242, 188.0), (244.07988, 199.0), (245.057877, 205.0), (247.080582, 198.0), (247.407654, 118.0), (249.05307, 186.0), (251.072037, 97.0), (252.203598, 110.0), (253.037415, 154.0), (255.029633, 139.0), (255.064621, 338.0), (256.0672, 308.0), (257.044159, 245.0), (258.027618, 129.0), (259.058746, 662.0), (261.912262, 353.0), (262.0625, 134.0), (262.830658, 264.0), (263.067596, 600.0), (263.988953, 76.0), (264.045654, 424.0), (265.047577, 719.0), (265.078979, 162.0), (265.616028, 83.0), (265.849304, 191.0), (266.05426, 478.0), (267.067352, 106.0), (268.081909, 114.0), (269.046265, 2722.0), (270.042236, 513.0), (271.021851, 186.0), (271.075684, 198.0), (272.063843, 193.0), (275.071777, 207.0), (275.716766, 190.0), (277.050232, 584.0), (278.064667, 370.0), (279.066498, 2253.0), (280.46579, 162.0), (281.046173, 4039.0), (281.34024, 175.0), (282.057526, 611.0), (283.021606, 291.0), (283.060272, 6754.0), (284.060791, 1451.0), (285.09201, 455.0), (286.069855, 116.0), (287.071106, 204.0), (288.070496, 198.0), (289.041443, 360.0), (289.081207, 162.0), (290.057159, 572.0), (291.038818, 527.0), (292.040741, 192.0), (292.073273, 436.0), (293.049408, 183.0), (293.806824, 188.0), (295.062927, 873.0), (295.237549, 191.0), (296.066803, 226.0), (296.2612, 167.0), (297.060028, 331.0), (297.09964, 252.0), (297.617615, 306.0), (298.058838, 271.0), (299.462311, 139.0), (300.049469, 99.0), (301.050751, 142.0), (302.055634, 210.0), (303.071259, 1041.0), (304.081635, 124.0), (305.04306, 3990.0), (305.810394, 153.0), (306.053436, 1573.0), (306.983185, 167.0), (307.059937, 13921.0), (307.12674, 120.0), (307.462189, 166.0), (308.016571, 239.0), (308.068909, 2905.0), (309.036285, 344.0), (309.080292, 601.0), (309.948151, 223.0), (310.946442, 142.0), (311.057831, 1930.0), (312.055267, 168.0), (313.032806, 1145.0), (314.043976, 324.0), (314.611481, 183.0), (315.077087, 311.0), (318.08548, 170.0), (318.812286, 181.0), (319.060608, 6934.0), (319.54715, 432.0), (320.06543, 1268.0), (321.041504, 188.0), (321.076294, 1942.0), (321.130676, 160.0), (322.085938, 537.0), (322.682434, 104.0), (323.054932, 1281.0), (324.051086, 175.0), (325.016022, 160.0), (325.813568, 96.0), (326.082336, 138.0), (326.193329, 186.0), (326.898315, 155.0), (329.052368, 272.0), (329.455963, 185.0), (330.053436, 509.0), (331.051422, 1273.0), (331.098663, 463.0), (331.153351, 104.0), (332.064697, 684.0), (332.443878, 119.0), (333.041809, 738.0), (334.044769, 224.0), (334.07901, 120.0), (334.738983, 157.0), (335.05719, 10776.0), (335.293182, 69.0), (336.061005, 2961.0), (336.243683, 141.0), (337.034882, 3465.0), (338.041168, 585.0), (338.083099, 153.0), (339.046661, 134.0), (341.084991, 422.0), (345.082886, 1047.0), (345.423401, 80.0), (346.076294, 388.0), (346.928467, 111.0), (346.984406, 145.0), (347.054138, 13795.0), (347.13736, 170.0), (347.737152, 179.0), (348.061157, 3444.0), (349.075836, 266.0), (349.315796, 206.0), (350.072998, 597.0), (351.03894, 348.0), (351.179108, 186.0), (353.08078, 87.0), (357.044525, 162.0), (357.07959, 255.0), (358.05304, 201.0), (358.088593, 195.0), (359.054382, 5143.0), (360.061554, 1617.0), (360.096039, 845.0), (360.298004, 142.0), (361.034241, 1055.0), (361.757324, 138.0), (361.887634, 170.0), (362.051758, 157.0), (362.704468, 124.0), (362.820007, 78.0), (363.088226, 113.0), (363.59375, 269.0), (364.724426, 102.0), (365.069244, 1527.0), (366.5961, 168.0), (366.810516, 212.0), (368.934906, 241.0), (371.063934, 132.0), (372.063843, 90.0), (372.099426, 162.0), (372.639465, 234.0), (373.077423, 1436.0), (373.984985, 77.0), (374.924225, 92.0), (375.051636, 2829.0), (375.771362, 181.0), (375.861298, 137.0), (375.922974, 281.0), (376.054993, 2090.0), (376.50415, 126.0), (376.70575, 126.0), (376.907532, 180.0), (376.956757, 271.0), (376.995789, 838.0), (377.06723, 48279.0), (377.364899, 280.0), (377.575226, 112.0), (377.82962, 118.0), (377.946136, 355.0), (378.070892, 10485.0), (378.180084, 264.0), (378.289764, 129.0), (378.683105, 71.0), (378.992584, 349.0), (379.068024, 1961.0), (380.110443, 155.0), (380.322479, 160.0), (380.411957, 98.0), (380.60379, 123.0), (380.653564, 187.0), (380.718018, 108.0), (381.699036, 144.0), (381.77951, 127.0), (382.835999, 141.0), (383.098419, 120.0), (383.468445, 250.0), (383.700378, 166.0), (385.03476, 361.0), (385.081635, 436.0), (385.344299, 200.0), (386.081818, 542.0), (386.800507, 127.0), (386.997101, 124.0), (387.087219, 21735.0), (387.705444, 94.0), (388.043823, 192.0), (388.091492, 4376.0), (388.706421, 88.0), (389.071472, 644.0), (390.085052, 339.0), (390.66156, 76.0), (391.043518, 263.0), (391.406525, 125.0), (391.63916, 131.0), (391.685211, 92.0), (395.050568, 121.0), (395.100647, 467.0), (395.740906, 113.0), (396.113678, 110.0), (397.10257, 79.0), (399.077057, 210.0), (400.017639, 158.0), (400.087036, 109.0), (400.534973, 289.0), (400.958893, 197.0), (401.067749, 6291.0), (402.024719, 229.0), (402.073853, 839.0), (402.152863, 262.0), (402.202118, 334.0), (402.50882, 128.0), (402.689636, 280.0), (402.899689, 472.0), (402.95108, 440.0), (403.045837, 38513.0), (403.630005, 176.0), (403.912018, 99.0), (404.050781, 7240.0), (405.047455, 751.0), (405.268646, 149.0), (406.037781, 191.0), (407.09494, 92.0), (407.274414, 119.0), (410.070282, 228.0), (410.347412, 265.0), (411.011353, 134.0), (411.083405, 551.0), (412.09668, 388.0), (413.065857, 1237.0), (414.065948, 68.0), (417.067596, 246.0), (417.310791, 119.0), (418.067902, 611.0), (419.020935, 849.0), (419.078369, 15788.0), (420.036896, 124.0), (420.084839, 1347.0), (421.054047, 8025.0), (421.568024, 189.0), (422.059418, 2055.0), (423.035553, 305.0), (423.149994, 235.0), (423.304535, 88.0), (424.074097, 134.0), (424.524597, 146.0), (425.12085, 203.0), (426.810059, 144.0), (428.98468, 78.0), (431.079437, 376.0), (431.688202, 212.0), (431.861084, 324.0), (432.07132, 204.0), (438.630127, 282.0), (441.05484, 165.0), (441.099304, 734.0), (442.101105, 533.0), (443.106964, 136.0), (444.410095, 160.0), (445.061157, 719.0), (446.048737, 201.0), (447.095825, 179.0), (453.100891, 1538.0), (454.076691, 87.0), (455.020782, 402.0), (455.078186, 2304.0), (455.176025, 86.0), (456.088226, 433.0), (457.08017, 194.0), (457.838684, 131.0), (458.864258, 185.0), (464.710358, 106.0), (465.098755, 136.0), (466.09787, 105.0), (468.078552, 101.0), (469.088409, 684.0), (471.103943, 129.0), (478.899078, 156.0), (479.094666, 384.0), (481.009033, 70.0), (482.260712, 126.0), (482.869354, 278.0), (485.912811, 218.0), (490.242859, 230.0), (491.350006, 167.0), (493.090424, 176.0), (495.110748, 2313.0), (496.115356, 83.0), (496.587738, 228.0), (497.089813, 3414.0), (498.037933, 87.0), (498.110321, 879.0), (498.88797, 143.0), (499.088196, 251.0), (502.942017, 260.0), (511.102661, 434.0), (511.694824, 272.0), (512.092041, 82.0), (514.202881, 186.0), (521.096375, 1389.0), (522.062439, 152.0), (522.101135, 445.0), (529.715088, 250.0), (532.994629, 80.0), (534.497437, 147.0), (534.986267, 164.0), (535.023987, 210.0), (536.045105, 263.0), (536.50116, 185.0), (536.571106, 118.0), (536.68219, 285.0), (536.767395, 148.0), (536.88208, 159.0), (537.080383, 190.0), (537.37793, 81.0), (537.767517, 170.0), (537.832092, 144.0), (537.938171, 118.0), (537.99292, 109.0), (538.032288, 416.0), (538.103882, 315.0), (538.167236, 243.0), (538.245117, 106.0), (538.379211, 185.0), (538.500366, 80.0), (538.557251, 191.0), (538.619751, 341.0), (538.712097, 252.0), (538.843262, 529.0), (538.891907, 905.0), (538.976379, 2184.0), (539.100037, 321484.0), (539.223755, 477.0), (539.270935, 422.0), (539.325134, 825.0), (539.423157, 173.0), (539.51947, 261.0), (539.661804, 225.0), (539.725952, 195.0), (539.759827, 213.0), (539.965759, 697.0), (540.015259, 1641.0), (540.103333, 72487.0), (540.214111, 546.0), (540.249451, 422.0), (540.32019, 104.0), (540.374207, 229.0), (540.563843, 197.0), (540.740906, 219.0), (540.839233, 174.0), (541.03125, 75.0), (541.102722, 5534.0), (541.315247, 338.0), (541.818237, 138.0), (542.10553, 124.0), (542.447205, 89.0), (542.936157, 154.0), (543.265808, 94.0), (543.322815, 250.0), (543.372986, 278.0), (543.473938, 128.0), (543.516541, 115.0), (543.785706, 225.0), (543.888794, 92.0), (544.531189, 88.0), (555.213257, 101.0), (555.651733, 88.0), (557.290527, 94.0), (563.159241, 102.0), (666.997314, 175.0), (920.604736, 200.0), (1921.172363, 130.0)]"
926,CCMSLIB00000079979,2766,CC1(CCC2=C3C(=C4C(=C2O1)C(=O)C(=CO4)C5=CC=C(C=C5)O)C=CC(O3)(C)C)C,[M + H]+,Unknown (LCMS),P,,,405.171112,"[(94.954903, 244.0), (94.977417, 92.0), (94.992783, 260.0), (95.005867, 216.0), (95.035614, 140.0), (95.063545, 152.0), (95.077942, 216.0), (95.114021, 112.0), (95.164925, 148.0), (95.225281, 136.0), (95.25499, 200.0), (95.286514, 164.0), (95.307442, 132.0), (95.326874, 104.0), (95.340477, 88.0), (95.368286, 168.0), (95.387123, 148.0), (95.431839, 140.0), (95.454475, 168.0), (95.475334, 196.0), (95.525543, 144.0), (95.551025, 156.0), (95.566734, 160.0), (95.593285, 120.0), (95.618584, 60.0), (95.639992, 116.0), (95.658401, 176.0), (95.696449, 228.0), (95.712494, 128.0), (95.755447, 108.0), (95.787979, 128.0), (95.819153, 144.0), (95.854225, 148.0), (95.867867, 92.0), (95.881508, 124.0), (95.922318, 192.0), (95.928894, 180.0), (95.94487, 236.0), (95.966698, 176.0), (95.990677, 148.0), (96.014534, 188.0), (96.031631, 44.0), (96.077469, 132.0), (96.096001, 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(1492.587769, 184.0), (1493.077271, 176.0), (1493.464478, 52.0), (1493.672119, 104.0), (1493.821777, 140.0), (1494.37085, 120.0), (1494.549072, 180.0), (1494.664551, 68.0), (1495.303223, 92.0), (1495.70752, 136.0), (1495.9729, 88.0), (1496.835205, 96.0), (1498.052002, 120.0), (1498.105957, 44.0), (1498.167603, 76.0), (1498.498901, 60.0), (1498.8302, 64.0), (1498.991943, 184.0), (1499.169189, 192.0), (1499.246216, 148.0), (1499.431274, 208.0), (1499.939941, 148.0), (1500.171143, 164.0), (1500.602905, 152.0), (1500.85376, 192.0), (1501.816406, 176.0), (1502.152954, 216.0), (1502.253174, 156.0), (1502.407471, 204.0), (1502.679565, 148.0), (1502.762329, 104.0), (1503.449097, 120.0), (1503.564941, 176.0), (1503.647705, 180.0), (1503.973877, 196.0)]"
938,CCMSLIB00000085696,2772,CC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)O,[M + H]+,Unknown (LCMS),P,,,247.1077187600905,"[(45.608418, 164.0), (45.693138, 212.0), (45.722744, 176.0), (46.371033, 188.0), (46.5569, 180.0), (47.817459, 204.0), (47.850498, 248.0), (48.16354, 184.0), (48.232632, 68.0), (48.805206, 140.0), (48.855278, 140.0), (49.118565, 220.0), (49.321037, 248.0), (49.354591, 96.0), (49.393749, 144.0), (50.047756, 136.0), (50.360836, 208.0), (50.400391, 160.0), (50.570095, 196.0), (50.801067, 148.0), (51.036831, 192.0), (51.100838, 140.0), (51.684418, 196.0), (51.767445, 196.0), (52.121765, 256.0), (52.737144, 136.0), (52.877441, 236.0), (53.219559, 148.0), (53.241341, 160.0), (53.31398, 184.0), (53.487061, 192.0), (53.575893, 132.0), (53.72897, 80.0), (54.141174, 28.0), (54.333195, 172.0), (54.358139, 96.0), (54.557896, 128.0), (54.706478, 156.0), (54.97031, 172.0), (55.128323, 256.0), (55.437614, 216.0), (56.033466, 60.0), (56.155704, 128.0), (56.710415, 164.0), (57.589127, 200.0), (58.261707, 152.0), (58.730564, 220.0), (58.79007, 104.0), (58.883198, 188.0), (59.193645, 160.0), (59.412827, 136.0), (59.451187, 188.0), (59.532551, 192.0), (59.95562, 184.0), (60.207088, 88.0), (60.579857, 232.0), (61.32729, 104.0), (62.423214, 180.0), (63.543121, 188.0), (63.578033, 156.0), (64.631378, 216.0), (64.701805, 184.0), (64.866806, 172.0), (66.418083, 124.0), (66.434303, 220.0), (66.871414, 108.0), (67.022865, 96.0), (67.337715, 188.0), (67.39653, 144.0), (67.409599, 132.0), (67.509323, 164.0), (68.045135, 148.0), (68.520454, 188.0), (68.54187, 132.0), (68.723251, 208.0), (69.285393, 140.0), (69.366592, 128.0), (69.434578, 172.0), (69.600525, 136.0), (69.622116, 164.0), (70.586998, 136.0), (70.824654, 236.0), (71.072777, 180.0), (71.336456, 168.0), (71.568634, 228.0), (71.627579, 180.0), (71.688232, 192.0), (71.760712, 164.0), (71.976692, 112.0), (72.081421, 184.0), (72.472298, 152.0), (72.859138, 72.0), (72.990013, 52.0), (73.037628, 200.0), (73.863228, 188.0), (74.48204, 64.0), (74.543884, 72.0), (74.879356, 48.0), (74.975838, 184.0), (75.336464, 144.0), (75.473, 152.0), (76.067253, 240.0), (76.480965, 112.0), (77.709511, 84.0), (77.930748, 96.0), (78.143494, 168.0), (78.455223, 180.0), (79.177925, 180.0), (79.486389, 140.0), (79.553833, 92.0), (80.051674, 144.0), (80.343994, 116.0), (80.79599, 188.0), (81.003654, 208.0), (81.109375, 140.0), (81.159576, 192.0), (81.484444, 124.0), (81.506004, 176.0), (81.723572, 200.0), (82.229958, 152.0), (82.553345, 92.0), (82.743332, 128.0), (82.967987, 68.0), (83.276474, 144.0), (83.645592, 164.0), (84.017349, 248.0), (84.199883, 160.0), (85.929092, 208.0), (85.991837, 92.0), (86.577911, 100.0), (86.737251, 124.0), (86.868912, 184.0), (88.278877, 264.0), (90.160728, 92.0), (90.366844, 216.0), (91.026474, 168.0), (91.053772, 300.0), (91.623718, 164.0), (91.957428, 184.0), (92.962189, 92.0), (93.063919, 152.0), (93.379082, 152.0), (93.446411, 184.0), (93.479118, 180.0), (94.439903, 188.0), (94.559868, 208.0), (94.591789, 192.0), (94.650856, 128.0), (94.949287, 204.0), (95.182159, 212.0), (95.972168, 196.0), (96.241432, 164.0), (96.407478, 44.0), (96.788933, 156.0), (97.392975, 172.0), (98.298615, 132.0), (98.622505, 152.0), (99.386948, 144.0), (99.778221, 272.0), (99.802078, 132.0), (100.04879, 176.0), (100.168274, 140.0), (100.461319, 140.0), (100.475281, 148.0), (101.934944, 216.0), (102.409744, 180.0), (102.71209, 52.0), (103.055771, 472.0), (103.077522, 176.0), (103.172516, 196.0), (104.040504, 108.0), (104.053329, 200.0), (104.226463, 112.0), (104.5905, 236.0), (104.669899, 128.0), (105.073471, 164.0), (105.114281, 140.0), (105.426727, 160.0), (106.061203, 132.0), (106.897102, 164.0), (106.971191, 244.0), (107.032959, 188.0), (107.342056, 72.0), (107.42662, 188.0), (107.533913, 96.0), (107.657791, 32.0), (108.189186, 152.0), (108.502014, 128.0), (108.533119, 100.0), (108.584961, 252.0), (109.056274, 264.0), (109.1623, 108.0), (109.260063, 144.0), (109.470291, 128.0), (109.516106, 196.0), (110.441292, 160.0), (111.117409, 116.0), (111.598389, 176.0), (111.810852, 164.0), (112.042473, 160.0), (112.555008, 104.0), (112.700752, 160.0), (113.955093, 100.0), (114.048599, 172.0), (114.101746, 144.0), (114.299553, 188.0), (114.459206, 140.0), (114.678635, 172.0), (114.717003, 148.0), (115.007103, 108.0), (115.053497, 2848.0), (115.086098, 72.0), (115.958908, 72.0), (116.056328, 332.0), (116.151878, 100.0), (116.63932, 88.0), (116.684464, 124.0), (116.841469, 244.0), (116.860832, 212.0), (117.056351, 1704.0), (117.160095, 44.0), (117.483467, 144.0), (117.809448, 192.0), (118.064445, 4248.0), (118.107765, 156.0), (118.166176, 76.0), (118.23542, 48.0), (118.369637, 172.0), (118.50827, 100.0), (118.7836, 84.0), (119.068909, 424.0), (119.33522, 204.0), (119.609337, 48.0), (120.062531, 56.0), (120.577766, 152.0), (123.27877, 224.0), (123.508705, 148.0), (123.601624, 152.0), (123.927116, 120.0), (124.439468, 52.0), (124.752724, 144.0), (125.779663, 60.0), (126.038734, 180.0), (126.952057, 168.0), (127.055237, 284.0), (127.794411, 160.0), (128.0616, 208.0), (129.05278, 196.0), (129.14798, 152.0), (129.603012, 44.0), (129.639267, 184.0), (129.881866, 200.0), (130.03389, 260.0), (130.065399, 4912.0), (130.199631, 36.0), (130.504135, 104.0), (130.649689, 88.0), (130.736145, 152.0), (130.795334, 48.0), (131.067825, 360.0), (131.952698, 84.0), (132.047989, 128.0), (132.080368, 4400.0), (132.146347, 72.0), (132.196426, 68.0), (132.237885, 52.0), (132.599762, 36.0), (132.741898, 80.0), (132.780884, 44.0), (132.86116, 28.0), (133.082336, 768.0), (134.589676, 108.0), (135.477814, 80.0), (136.138855, 136.0), (136.643265, 152.0), (138.991501, 188.0), (140.048828, 340.0), (141.057724, 92.0), (141.180206, 180.0), (141.783646, 156.0), (142.064163, 3612.0), (142.091904, 172.0), (142.117996, 44.0), (143.00679, 224.0), (143.037598, 136.0), (143.072281, 2260.0), (143.623917, 184.0), (143.721725, 40.0), (144.005814, 52.0), (144.0448, 164.0), (144.081207, 2152.0), (144.125259, 68.0), (144.168274, 156.0), (144.311707, 52.0), (144.723251, 28.0), (144.828613, 52.0), (145.081482, 176.0), (145.925323, 176.0), (146.033539, 168.0), (146.059662, 5052.0), (146.461975, 72.0), (146.545563, 52.0), (146.598648, 72.0), (146.698135, 60.0), (146.799393, 40.0), (146.946533, 48.0), (147.063965, 684.0), (147.142029, 40.0), (148.022156, 136.0), (148.269257, 68.0), (149.32814, 148.0), (150.233948, 128.0), (151.764999, 216.0), (154.066238, 148.0), (155.066238, 160.0), (155.586838, 84.0), (156.086609, 140.0), (157.074509, 204.0), (157.634262, 136.0), (157.851746, 136.0), (158.078552, 448.0), (158.146957, 56.0), (158.186996, 52.0), (158.279633, 32.0), (158.379822, 220.0), (158.470627, 96.0), (158.720657, 40.0), (158.748245, 208.0), (158.861115, 144.0), (159.09021, 5004.0), (159.194931, 64.0), (159.320511, 80.0), (159.340622, 40.0), (159.576874, 68.0), (159.903885, 200.0), (160.092651, 924.0), (160.178345, 60.0), (160.246368, 84.0), (160.970291, 44.0), (161.099106, 212.0), (161.149628, 124.0), (161.42009, 152.0), (161.447906, 32.0), (162.788498, 40.0), (163.266266, 156.0), (163.329849, 56.0), (164.542877, 128.0), (167.033844, 64.0), (167.989548, 172.0), (168.064362, 128.0), (168.242447, 160.0), (169.074677, 244.0), (169.787216, 160.0), (170.05896, 2652.0), (170.342667, 40.0), (171.058167, 236.0), (172.072144, 176.0), (174.096008, 116.0), (174.406036, 168.0), (177.484329, 32.0), (183.090271, 304.0), (184.092957, 168.0), (187.090347, 152.0), (187.648849, 104.0), (188.069275, 2148.0), (188.134476, 72.0), (188.178162, 60.0), (188.200012, 32.0), (188.519608, 72.0), (189.072723, 524.0), (190.077759, 364.0), (199.08931, 48.0), (201.106369, 204.0), (207.101929, 156.0), (207.242294, 44.0), (223.976547, 56.0), (224.644272, 72.0), (229.30098, 40.0), (239.94014, 68.0), (262.30957, 68.0), (269.103088, 164.0), (298.120911, 88.0), (336.832703, 96.0), (497.806885, 76.0), (501.98996, 112.0), (578.754333, 68.0), (608.483215, 52.0), (616.779175, 192.0), (734.185974, 172.0), (783.915283, 156.0), (801.336365, 224.0), (826.662048, 228.0), (852.166748, 104.0), (863.364685, 100.0), (877.145081, 180.0), (896.94989, 256.0), (922.172485, 72.0), (934.811462, 116.0), (936.187256, 172.0), (937.125305, 60.0), (951.31427, 180.0), (954.582947, 132.0), (985.252808, 176.0), (989.430481, 204.0), (1010.571838, 256.0), (1011.56543, 72.0), (1026.828003, 140.0), (1031.482788, 164.0), (1033.542114, 180.0), (1043.001709, 176.0), (1050.832764, 144.0), (1051.516724, 152.0), (1051.69104, 80.0), (1053.214844, 44.0), (1069.639893, 188.0), (1080.525269, 104.0), (1081.611572, 132.0), (1085.077026, 176.0), (1086.624878, 204.0), (1091.827393, 168.0), (1093.755249, 156.0), (1107.734741, 148.0), (1116.476196, 180.0), (1125.833008, 196.0), (1139.706177, 164.0), (1148.916748, 148.0), (1162.578125, 136.0), (1187.446167, 220.0), (1191.276367, 100.0), (1198.465942, 224.0), (1199.368774, 116.0), (1222.021484, 200.0), (1227.126831, 80.0), (1229.296143, 128.0), (1237.152466, 156.0), (1243.643555, 200.0), (1249.842041, 152.0), (1251.531372, 84.0), (1261.514526, 124.0), (1261.797363, 184.0), (1262.525635, 224.0), (1270.522705, 228.0), (1270.763916, 144.0), (1274.313965, 164.0), (1276.809082, 136.0), (1278.82251, 168.0), (1280.474365, 176.0), (1282.654663, 224.0), (1282.825684, 140.0), (1285.115112, 152.0), (1285.878662, 88.0), (1286.207031, 52.0), (1286.385498, 116.0), (1287.442139, 48.0), (1288.963745, 224.0), (1304.279541, 196.0), (1305.811035, 152.0), (1307.63855, 112.0), (1313.510986, 216.0), (1317.271851, 52.0), (1321.653076, 156.0), (1330.647949, 144.0), (1331.040039, 140.0), (1346.690674, 144.0), (1353.89978, 220.0), (1355.880249, 280.0), (1356.49585, 192.0), (1366.866455, 180.0), (1369.236938, 48.0), (1372.427734, 148.0), (1374.367676, 192.0), (1381.253174, 148.0), (1382.318604, 176.0), (1386.450928, 120.0), (1387.295898, 140.0), (1389.713745, 156.0), (1392.906006, 140.0), (1394.60022, 68.0), (1397.493042, 164.0), (1398.884766, 168.0), (1401.595825, 152.0), (1402.214355, 180.0), (1405.219604, 176.0), (1407.570801, 204.0), (1409.251465, 244.0), (1413.393799, 76.0), (1420.518799, 196.0), (1424.918213, 176.0), (1427.03772, 144.0), (1427.233154, 160.0), (1430.543579, 156.0), (1431.130859, 144.0), (1434.747314, 160.0), (1437.115479, 92.0), (1437.862549, 220.0), (1438.564575, 172.0), (1447.652832, 132.0), (1450.69873, 172.0), (1451.130859, 140.0), (1451.608643, 240.0), (1452.890503, 100.0), (1457.605469, 168.0), (1458.776001, 128.0), (1460.281616, 236.0), (1461.574829, 148.0), (1470.90332, 144.0), (1480.820557, 200.0), (1481.203613, 180.0), (1484.092896, 200.0), (1488.865967, 172.0), (1491.101562, 220.0), (1503.887085, 128.0), (1505.161011, 172.0)]"
958,CCMSLIB00000078743,2789,C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O,[M + H]+,Unknown (LCMS),P,,,348.131,"[(95.194069, 128.0), (95.508911, 128.0), (96.099182, 76.0), (97.020332, 172.0), (97.495331, 192.0), (98.081841, 212.0), (98.119293, 148.0), (98.466576, 56.0), (98.61673, 140.0), (100.457428, 128.0), (100.623062, 148.0), (100.956749, 144.0), (101.359108, 136.0), (101.469345, 212.0), (102.387627, 136.0), (103.063393, 120.0), (103.130081, 108.0), (103.263527, 172.0), (103.739357, 212.0), (104.055832, 184.0), (104.137054, 172.0), (104.470413, 180.0), (104.627113, 112.0), (104.959213, 196.0), (105.283669, 164.0), (105.737518, 176.0), (107.045212, 60.0), (107.568886, 140.0), (108.014114, 120.0), (108.149712, 184.0), (108.74456, 100.0), (109.301498, 192.0), (109.403481, 208.0), (109.588829, 188.0), (110.741951, 116.0), (111.003914, 168.0), (111.142349, 164.0), (111.673836, 156.0), (111.74115, 56.0), (112.168648, 144.0), (112.556839, 152.0), (112.649765, 188.0), (113.595993, 84.0), (113.770348, 208.0), (113.786987, 148.0), (114.152443, 188.0), (114.55896, 168.0), (114.612221, 176.0), (114.897919, 108.0), (115.045166, 236.0), (115.701469, 144.0), (116.462715, 140.0), (116.638908, 212.0), (117.133812, 152.0), (117.301888, 172.0), (117.491653, 136.0), (117.577965, 192.0), (119.002304, 168.0), (119.034676, 1084.0), (119.691551, 184.0), (119.722038, 60.0), (119.748177, 140.0), (120.051102, 196.0), (120.474525, 132.0), (120.500748, 244.0), (120.583778, 72.0), (120.627495, 144.0), (120.697456, 152.0), (120.848373, 192.0), (121.052551, 836.0), (121.172409, 132.0), (121.545143, 72.0), (121.872299, 144.0), (121.892075, 72.0), (122.290123, 48.0), (122.770401, 124.0), (122.952301, 44.0), (125.277222, 164.0), (125.736542, 172.0), (125.926308, 172.0), (126.107285, 116.0), (126.324173, 108.0), (127.69915, 120.0), (128.557495, 188.0), (129.045395, 168.0), (129.221802, 196.0), (130.053452, 100.0), (130.482788, 180.0), (130.785339, 116.0), (130.919662, 116.0), (131.28656, 72.0), (132.131699, 64.0), (133.05069, 140.0), (133.496429, 192.0), (133.620636, 196.0), (134.452469, 140.0), (134.702438, 76.0), (135.067047, 160.0), (136.061707, 2236.0), (136.71199, 164.0), (137.052094, 272.0), (137.067719, 580.0), (137.464676, 120.0), (138.563614, 112.0), (139.867905, 136.0), (140.144821, 144.0), (140.632965, 96.0), (140.717941, 196.0), (141.010849, 40.0), (141.836899, 152.0), (141.988632, 176.0), (142.30661, 168.0), (144.052246, 128.0), (144.214737, 180.0), (144.331879, 176.0), (145.122009, 200.0), (145.690796, 204.0), (146.061035, 228.0), (146.74733, 200.0), (147.064636, 336.0), (147.106781, 156.0), (147.266144, 204.0), (147.486023, 144.0), (147.606903, 168.0), (147.691544, 132.0), (147.843964, 136.0), (147.926254, 88.0), (147.952881, 128.0), (148.006149, 140.0), (148.035202, 136.0), (148.062454, 22324.0), (148.105438, 48.0), (148.139359, 80.0), (148.175125, 68.0), (148.201706, 76.0), (148.238693, 80.0), (148.277771, 64.0), (148.299271, 48.0), (148.355026, 72.0), (148.387863, 128.0), (148.413208, 64.0), (148.432281, 88.0), (148.448044, 120.0), (148.483536, 120.0), (148.580566, 64.0), (148.597534, 112.0), (148.653351, 76.0), (148.697037, 64.0), (148.78685, 36.0), (148.832977, 88.0), (148.886398, 80.0), (148.934967, 52.0), (149.064453, 1820.0), (149.231445, 44.0), (149.282501, 72.0), (149.525787, 48.0), (149.74733, 56.0), (149.920303, 40.0), (149.995865, 96.0), (150.077194, 188.0), (150.159225, 128.0), (150.176285, 120.0), (150.198242, 144.0), (150.298264, 136.0), (150.33786, 88.0), (150.353775, 80.0), (150.403198, 148.0), (150.495972, 96.0), (150.708466, 76.0), (150.818436, 128.0), (150.933334, 140.0), (151.0336, 64.0), (151.226898, 108.0), (151.386032, 168.0), (154.566437, 204.0), (155.597504, 180.0), (156.069565, 160.0), (157.882416, 200.0), (158.065033, 148.0), (158.60347, 176.0), (159.04744, 44.0), (159.065002, 168.0), (160.05806, 180.0), (161.045319, 156.0), (161.190628, 44.0), (162.079086, 172.0), (166.004364, 60.0), (168.111191, 124.0), (171.072525, 240.0), (171.30806, 112.0), (173.06958, 740.0), (174.073303, 132.0), (175.733475, 44.0), (176.192856, 92.0), (176.679291, 148.0), (177.354538, 184.0), (178.17981, 200.0), (182.106567, 212.0), (182.711365, 208.0), (182.867447, 144.0), (182.969727, 60.0), (183.362991, 76.0), (184.548035, 152.0), (186.44281, 140.0), (188.016891, 140.0), (188.093246, 3580.0), (188.216171, 76.0), (188.322678, 108.0), (189.096375, 348.0), (189.572937, 36.0), (192.011383, 136.0), (193.398346, 64.0), (195.560501, 128.0), (198.078613, 132.0), (199.077515, 108.0), (204.093231, 104.0), (204.121674, 44.0), (206.48291, 112.0), (210.00119, 240.0), (213.06955, 96.0), (214.105057, 120.0), (214.209915, 108.0), (214.839569, 180.0), (215.718552, 76.0), (215.747787, 92.0), (216.013901, 184.0), (216.049011, 356.0), (216.088409, 12168.0), (216.166031, 48.0), (216.293869, 124.0), (216.3797, 60.0), (216.426544, 72.0), (216.453339, 80.0), (216.517334, 80.0), (216.652069, 88.0), (216.808197, 84.0), (216.988235, 124.0), (217.090622, 2084.0), (217.179703, 120.0), (217.2061, 60.0), (217.247162, 96.0), (217.279434, 68.0), (217.388, 88.0), (217.590515, 68.0), (217.796082, 96.0), (217.925339, 60.0), (217.981171, 44.0), (218.09021, 192.0), (218.222183, 104.0), (218.260406, 40.0), (218.566315, 128.0), (218.631058, 108.0), (219.093323, 156.0), (219.237701, 44.0), (219.809784, 108.0), (220.152206, 76.0), (222.381485, 64.0), (223.817337, 60.0), (228.236801, 84.0), (228.444321, 44.0), (230.972122, 100.0), (233.030518, 84.0), (251.966934, 64.0), (258.110779, 116.0), (267.248932, 144.0), (283.041046, 120.0), (290.899994, 176.0), (303.963226, 96.0), (309.197418, 152.0), (310.416534, 68.0), (351.014709, 40.0), (377.122559, 108.0), (379.89502, 52.0), (395.887115, 56.0), (438.52597, 64.0), (455.848572, 116.0), (469.276276, 164.0), (471.209808, 96.0), (521.330872, 72.0), (558.549744, 40.0), (633.827087, 56.0), (693.530151, 100.0), (769.568176, 128.0), (839.300537, 40.0), (846.749329, 164.0), (848.076111, 28.0), (848.713806, 116.0), (850.546997, 100.0), (903.134766, 104.0), (906.181763, 20.0), (947.962585, 156.0), (1031.873291, 276.0), (1056.595581, 160.0), (1064.893433, 160.0), (1081.963989, 164.0), (1099.580078, 20.0), (1126.591797, 160.0), (1142.863159, 124.0), (1161.02063, 160.0), (1168.927856, 168.0), (1183.609253, 112.0), (1191.27124, 152.0), (1223.727417, 204.0), (1240.80957, 212.0), (1246.185669, 148.0), (1264.024658, 132.0), (1270.152832, 100.0), (1274.92395, 132.0), (1279.276855, 132.0), (1286.30542, 112.0), (1292.422974, 164.0), (1312.751221, 140.0), (1313.429077, 236.0), (1314.056763, 216.0), (1317.435425, 100.0), (1326.814331, 220.0), (1340.245605, 152.0), (1345.71582, 160.0), (1346.015137, 68.0), (1350.802246, 180.0), (1356.176636, 156.0), (1360.526489, 160.0), (1362.39917, 148.0), (1363.611572, 168.0), (1364.273071, 172.0), (1368.569702, 164.0), (1377.626221, 172.0), (1395.048218, 52.0), (1400.20459, 212.0), (1402.775146, 252.0), (1416.487061, 132.0), (1433.323364, 88.0), (1438.481934, 148.0), (1444.481812, 220.0), (1449.433105, 136.0), (1456.230225, 216.0), (1459.60437, 68.0), (1461.817993, 144.0), (1463.127075, 144.0), (1468.827148, 148.0), (1470.467529, 124.0), (1472.567139, 120.0), (1476.678955, 160.0), (1484.597778, 172.0), (1486.408081, 168.0), (1489.770874, 180.0), (1497.662964, 244.0)]"
966,CCMSLIB00000080287,2795,CC(=CCCC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C)C,[M + H]+,Unknown (LCMS),P,,,299.165,"[(95.044403, 116.0), (95.084404, 540.0), (95.411491, 56.0), (96.153641, 136.0), (96.28054, 160.0), (96.333282, 120.0), (96.384079, 172.0), (96.446617, 160.0), (96.749825, 148.0), (96.812485, 104.0), (96.839905, 112.0), (97.457855, 172.0), (97.971359, 108.0), (98.05806, 156.0), (98.38353, 160.0), (98.725365, 120.0), (98.806465, 208.0), (98.980637, 148.0), (99.317551, 132.0), (99.498138, 148.0), (99.790192, 144.0), (99.810081, 156.0), (100.301826, 132.0), (100.487297, 160.0), (100.994705, 152.0), (101.11676, 144.0), (101.54351, 100.0), (101.872704, 64.0), (102.021408, 144.0), (102.301041, 160.0), (102.389839, 200.0), (102.425896, 52.0), (102.714142, 140.0), (102.756508, 184.0), (102.990685, 172.0), (103.122017, 152.0), (103.557022, 144.0), (103.715065, 232.0), (103.812386, 132.0), (103.850922, 168.0), (104.206177, 68.0), (104.250877, 168.0), (104.636917, 244.0), (104.757507, 48.0), (105.383842, 124.0), (105.406319, 44.0), (105.614845, 156.0), (106.020233, 136.0), (106.120682, 212.0), (106.559219, 216.0), (106.613335, 192.0), (106.668823, 196.0), (106.80043, 212.0), (106.841568, 148.0), (106.90947, 152.0), (106.95269, 120.0), (106.971214, 152.0), (107.003471, 48.0), (107.049332, 13944.0), (107.111244, 84.0), (107.143173, 136.0), (107.161476, 188.0), (107.234703, 48.0), (107.27816, 100.0), (107.300835, 32.0), (107.344139, 92.0), (107.469963, 56.0), (107.496788, 156.0), (107.531876, 72.0), (107.647484, 36.0), (107.722908, 208.0), (107.874756, 40.0), (107.965736, 76.0), (107.984344, 88.0), (108.053268, 1336.0), (108.090508, 216.0), (108.226471, 52.0), (108.383896, 144.0), (108.476837, 184.0), (108.684555, 212.0), (108.728134, 144.0), (108.839767, 160.0), (108.910843, 96.0), (108.933693, 112.0), (109.058365, 164.0), (109.110336, 92.0), (109.191437, 216.0), (109.243431, 80.0), (109.730766, 144.0), (110.440781, 180.0), (110.47007, 200.0), (110.50563, 80.0), (111.023026, 184.0), (111.17408, 292.0), (111.300026, 144.0), (111.680412, 168.0), (111.998245, 260.0), (112.044594, 64.0), (112.341843, 208.0), (112.438904, 156.0), (113.27198, 184.0), (113.371559, 140.0), (113.560249, 48.0), (113.831902, 152.0), (113.961472, 156.0), (114.050728, 216.0), (114.22509, 88.0), (114.278275, 168.0), (114.335732, 208.0), (114.388947, 132.0), (114.987892, 120.0), (115.056198, 180.0), (115.265518, 148.0), (115.669739, 96.0), (115.911751, 68.0), (116.061798, 156.0), (116.278465, 180.0), (116.448082, 92.0), (116.58773, 156.0), (116.673706, 124.0), (117.065315, 156.0), (117.209641, 76.0), (117.887222, 96.0), (118.129387, 200.0), (118.410774, 180.0), (118.536423, 120.0), (118.757553, 140.0), (118.8899, 52.0), (118.920288, 168.0), (119.048737, 4512.0), (119.103897, 64.0), (119.154808, 48.0), (119.19175, 80.0), (119.24173, 36.0), (119.2939, 208.0), (119.441772, 32.0), (119.567963, 168.0), (119.997093, 196.0), (120.053757, 564.0), (120.099586, 96.0), (120.866409, 60.0), (120.971466, 84.0), (121.052475, 132.0), (121.822334, 240.0), (122.033318, 172.0), (122.618866, 104.0), (122.651932, 164.0), (122.709251, 240.0), (122.894516, 156.0), (123.307472, 148.0), (123.603806, 96.0), (125.743912, 128.0), (126.056572, 140.0), (126.934074, 148.0), (127.097824, 152.0), (127.533501, 172.0), (127.796616, 116.0), (127.873131, 156.0), (127.927155, 256.0), (128.339447, 192.0), (129.064255, 192.0), (129.471573, 228.0), (129.695877, 176.0), (130.063339, 72.0), (130.476791, 140.0), (130.852188, 172.0), (133.074539, 232.0), (133.095215, 68.0), (133.734314, 104.0), (133.833313, 172.0), (134.326508, 180.0), (134.377258, 36.0), (134.984741, 156.0), (135.000931, 184.0), (135.043823, 1364.0), (135.380463, 56.0), (135.465225, 188.0), (135.809219, 48.0), (135.892731, 136.0), (136.041107, 168.0), (136.48967, 200.0), (136.672089, 220.0), (136.743698, 184.0), (137.055298, 204.0), (137.130966, 404.0), (137.500717, 132.0), (137.862701, 56.0), (138.075439, 240.0), (138.138596, 180.0), (138.466293, 184.0), (139.320114, 148.0), (139.573944, 284.0), (140.211914, 96.0), (140.367493, 164.0), (141.014359, 168.0), (141.719559, 80.0), (141.757477, 248.0), (142.628494, 136.0), (142.657028, 168.0), (143.316284, 224.0), (144.127548, 144.0), (144.696793, 232.0), (144.783005, 212.0), (144.900375, 128.0), (144.969864, 144.0), (145.020187, 176.0), (145.382339, 160.0), (145.454346, 156.0), (145.526367, 84.0), (145.562378, 132.0), (145.732925, 136.0), (146.372757, 128.0), (146.56546, 148.0), (146.6474, 144.0), (146.963303, 108.0), (147.113464, 164.0), (148.647446, 180.0), (149.050537, 160.0), (149.446884, 216.0), (150.512054, 140.0), (151.257721, 80.0), (151.801636, 192.0), (151.885025, 240.0), (152.204071, 160.0), (152.872696, 236.0), (153.227264, 212.0), (153.313507, 152.0), (153.498398, 164.0), (154.328064, 160.0), (154.535828, 172.0), (155.011246, 128.0), (155.13269, 152.0), (155.194672, 140.0), (155.872314, 120.0), (157.094788, 84.0), (157.429245, 176.0), (157.756561, 120.0), (157.881577, 180.0), (158.189331, 120.0), (158.23941, 64.0), (159.045105, 192.0), (160.508331, 164.0), (161.44519, 124.0), (161.627335, 120.0), (161.64505, 120.0), (161.824753, 116.0), (161.931122, 148.0), (161.966583, 200.0), (162.036667, 144.0), (162.113525, 56.0), (162.26561, 220.0), (162.293503, 124.0), (162.382263, 196.0), (162.460892, 64.0), (162.596985, 104.0), (162.625824, 240.0), (162.648682, 100.0), (162.706787, 108.0), (162.75531, 168.0), (162.797577, 244.0), (162.874664, 132.0), (162.897522, 212.0), (162.928192, 180.0), (162.958496, 132.0), (162.991592, 184.0), (163.039154, 51144.0), (163.102676, 164.0), (163.150803, 72.0), (163.177078, 44.0), (163.199966, 28.0), (163.225388, 96.0), (163.246094, 112.0), (163.276245, 68.0), (163.319931, 140.0), (163.425827, 80.0), (163.452042, 60.0), (163.480652, 128.0), (163.500137, 68.0), (163.569839, 112.0), (163.62149, 84.0), (163.708893, 80.0), (163.747086, 60.0), (163.770004, 56.0), (163.828766, 60.0), (163.863602, 136.0), (163.886536, 80.0), (163.973846, 72.0), (164.004425, 180.0), (164.041916, 4488.0), (164.089478, 44.0), (164.105637, 80.0), (164.209808, 160.0), (164.285477, 56.0), (164.331741, 68.0), (164.40004, 68.0), (164.425262, 44.0), (164.454315, 52.0), (164.496735, 56.0), (164.59375, 40.0), (164.644821, 56.0), (164.701019, 100.0), (164.769989, 40.0), (164.846634, 52.0), (164.877304, 108.0), (164.902863, 76.0), (164.96199, 152.0), (165.001999, 128.0), (165.044464, 476.0), (165.081818, 148.0), (165.132614, 72.0), (165.227615, 92.0), (165.253204, 124.0), (165.322296, 72.0), (165.364044, 140.0), (165.442596, 40.0), (165.675644, 128.0), (166.049881, 204.0), (166.16275, 44.0), (166.203796, 64.0), (166.221771, 36.0), (166.414276, 68.0), (166.537537, 64.0), (166.619751, 72.0), (167.775284, 60.0), (170.202194, 84.0), (171.265869, 92.0), (171.534256, 80.0), (172.189178, 52.0), (172.249252, 104.0), (172.827026, 44.0), (173.772903, 52.0), (174.776596, 40.0), (174.934509, 84.0), (175.035736, 260.0), (177.290558, 108.0), (178.913483, 148.0), (179.467651, 60.0), (180.113495, 92.0), (187.032867, 160.0), (187.681259, 76.0), (189.063492, 156.0), (198.979416, 52.0), (203.071533, 188.0), (207.112946, 156.0), (207.843994, 128.0), (209.081802, 76.0), (209.589386, 60.0), (214.30661, 104.0), (215.070679, 196.0), (220.69072, 48.0), (222.094437, 164.0), (239.117004, 124.0), (243.094437, 76.0), (245.942169, 92.0), (259.575867, 140.0), (278.418091, 64.0), (279.129242, 108.0), (286.812897, 100.0), (286.883698, 124.0), (305.397461, 80.0), (312.608124, 80.0), (315.829254, 116.0), (324.859497, 96.0), (373.863129, 52.0), (395.864777, 112.0), (477.38092, 80.0), (477.598389, 20.0), (518.725159, 132.0), (537.874023, 100.0), (570.423706, 80.0), (632.531433, 20.0), (716.248657, 44.0), (717.309082, 120.0), (737.854126, 164.0), (747.721069, 64.0), (769.599365, 64.0), (779.897888, 176.0), (786.420227, 108.0), (833.003235, 128.0), (839.42627, 184.0), (872.411133, 180.0), (895.577942, 140.0), (898.146912, 168.0), (914.763245, 168.0), (917.956482, 176.0), (920.472778, 144.0), (935.898621, 272.0), (953.614868, 96.0), (961.109436, 116.0), (963.931274, 120.0), (971.175415, 164.0), (977.03241, 76.0), (979.086487, 208.0), (998.613342, 220.0), (1003.512573, 116.0), (1013.96167, 60.0), (1015.438843, 164.0), (1019.355774, 248.0), (1023.496765, 136.0), (1023.846985, 152.0), (1024.407471, 140.0), (1034.305176, 128.0), (1034.362793, 64.0), (1038.123535, 164.0), (1038.970215, 60.0), (1041.92334, 248.0), (1047.874512, 128.0), (1050.246704, 180.0), (1059.691406, 216.0), (1063.374634, 128.0), (1066.674194, 148.0), (1067.526001, 176.0), (1071.37915, 208.0), (1071.541992, 156.0), (1073.993042, 168.0), (1079.054077, 220.0), (1080.630249, 192.0), (1084.90686, 248.0), (1085.864136, 224.0), (1088.574463, 180.0), (1090.295654, 68.0), (1090.394287, 148.0), (1093.998779, 184.0), (1102.99646, 196.0), (1111.314209, 148.0), (1112.595215, 192.0), (1112.827515, 80.0), (1117.726196, 124.0), (1124.189941, 172.0), (1127.168091, 204.0), (1132.03125, 68.0), (1139.362305, 204.0), (1147.836182, 56.0), (1149.24585, 224.0), (1149.401001, 128.0), (1151.432983, 144.0), (1156.266846, 152.0), (1156.930176, 184.0), (1157.363525, 228.0), (1158.298096, 144.0), (1158.609741, 188.0), (1159.409302, 164.0), (1166.950684, 140.0), (1167.311035, 200.0), (1168.501343, 180.0), (1168.637451, 128.0), (1172.668823, 128.0), (1174.680298, 112.0), (1180.075439, 168.0), (1182.182129, 200.0), (1184.831909, 148.0), (1188.534302, 120.0), (1202.041626, 56.0), (1203.739746, 56.0), (1205.273315, 164.0), (1214.661011, 184.0), (1217.228882, 180.0), (1219.417236, 48.0), (1228.692383, 200.0), (1230.863037, 144.0), (1235.734741, 132.0), (1238.54895, 116.0), (1240.146362, 68.0), (1244.060547, 120.0), (1245.120728, 144.0), (1246.139282, 96.0), (1247.045776, 96.0), (1250.456909, 176.0), (1253.048218, 100.0), (1253.146851, 180.0), (1253.823364, 140.0), (1258.563721, 160.0), (1260.852417, 108.0), (1265.351196, 80.0), (1269.02124, 116.0), (1269.737427, 208.0), (1271.078125, 148.0), (1275.55957, 172.0), (1278.845703, 168.0), (1279.016479, 216.0), (1288.243774, 184.0), (1292.991455, 156.0), (1293.563965, 208.0), (1296.3573, 108.0), (1297.783691, 220.0), (1301.737305, 160.0), (1304.215942, 176.0), (1305.157715, 120.0), (1312.422729, 196.0), (1313.151123, 172.0), (1315.308472, 180.0), (1321.168945, 136.0), (1321.711548, 160.0), (1322.912964, 124.0), (1325.223267, 156.0), (1339.447632, 180.0), (1339.622437, 168.0), (1345.208252, 76.0), (1348.80957, 192.0), (1349.153076, 112.0), (1350.184082, 208.0), (1352.356934, 140.0), (1354.553589, 196.0), (1355.733276, 204.0), (1361.785767, 156.0), (1362.505615, 136.0), (1362.623169, 48.0), (1363.850464, 200.0), (1366.505127, 240.0), (1366.556641, 120.0), (1366.689087, 40.0), (1371.247314, 140.0), (1372.434204, 176.0), (1374.462646, 208.0), (1375.171021, 152.0), (1375.274414, 312.0), (1375.953491, 236.0), (1378.051025, 224.0), (1380.859985, 196.0), (1385.071533, 192.0), (1385.167725, 112.0), (1385.293701, 132.0), (1387.161133, 124.0), (1392.40686, 44.0), (1392.815308, 124.0), (1393.439331, 196.0), (1395.029785, 236.0), (1396.122681, 160.0), (1402.093262, 132.0), (1406.777344, 152.0), (1407.061035, 136.0), (1411.37207, 52.0), (1412.53125, 200.0), (1413.391602, 180.0), (1414.911011, 140.0), (1415.786987, 160.0), (1417.090332, 60.0), (1420.426392, 120.0), (1420.86145, 144.0), (1421.829468, 192.0), (1425.449097, 172.0), (1425.599365, 192.0), (1427.395996, 184.0), (1429.14856, 148.0), (1433.131592, 180.0), (1435.030884, 144.0), (1435.558716, 160.0), (1436.441162, 104.0), (1441.151978, 80.0), (1445.97644, 152.0), (1447.263428, 176.0), (1450.058594, 124.0), (1450.967407, 208.0), (1451.180542, 228.0), (1451.370117, 200.0), (1452.196655, 200.0), (1452.424194, 116.0), (1453.015991, 148.0), (1453.926514, 236.0), (1454.366699, 44.0), (1457.640991, 112.0), (1462.301636, 216.0), (1462.689819, 128.0), (1466.932617, 128.0), (1467.649292, 156.0), (1471.174072, 132.0), (1474.955322, 80.0), (1476.178467, 152.0), (1479.77478, 120.0), (1480.977051, 192.0), (1482.440308, 124.0), (1482.838867, 116.0), (1486.228271, 180.0), (1487.026367, 168.0), (1487.694214, 44.0), (1489.698486, 212.0), (1490.013428, 172.0), (1493.103394, 148.0), (1495.203735, 152.0), (1496.558472, 248.0), (1497.590454, 152.0), (1498.491699, 148.0), (1502.21521, 184.0), (1502.554688, 64.0), (1503.46521, 32.0)]"
1002,CCMSLIB00003136632,2828,CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O,[M + H]+,Q-ToF (LCMS),P,,,468.30846589409055,"[(51.291851, 960.970154), (52.602093, 1019.88269), (53.03677, 997.263367), (54.306412, 993.15033), (55.054974, 1898.315308), (57.034088, 2175.41748), (57.070385, 10809.19043), (58.065861, 2323.709473), (60.045013, 2322.484863), (60.081173, 38249.964844), (67.054985, 5284.640137), (69.070679, 6790.503906), (70.065598, 1421.068481), (71.07357, 2062.583008), (71.085701, 10494.592773), (79.054863, 2753.081787), (80.917007, 1070.256836), (81.070076, 14872.601562), (83.086365, 7131.864746), (85.029266, 6246.245605), (85.1017, 2914.012451), (85.467537, 1290.301392), (86.091431, 9076.541992), (86.096458, 171278.28125), (87.04464, 1465.601074), (87.100525, 7973.321777), (88.039497, 14622.686523), (91.054955, 2875.10376), (93.070625, 7180.852539), (95.049889, 1751.528564), (95.085556, 22508.34375), (97.065681, 1494.596802), (97.101936, 5390.651855), (98.984848, 2754.337646), (99.081413, 2403.155273), (104.097115, 5826.808594), (104.106964, 200773.796875), (105.07077, 5198.061035), (105.10527, 1840.576416), (105.11145, 10316.285156), (106.050537, 4506.766113), (107.050011, 1462.053589), (107.085472, 9919.561523), (109.101334, 16021.057617), (111.117706, 1912.093506), (117.071098, 1835.209106), (119.086884, 9066.06543), (121.101379, 10635.271484), (123.081451, 2495.834473), (123.118027, 7813.854004), (124.999947, 71549.203125), (125.096596, 2653.383057), (126.023186, 1754.40918), (131.086777, 2980.402588), (133.102966, 7417.618652), (135.081894, 1619.140869), (135.116867, 11100.831055), (137.061096, 1752.173706), (137.097519, 1619.877808), (137.134048, 1675.152466), (143.087143, 1619.943115), (145.102402, 4556.12207), (147.118195, 7754.000977), (149.13443, 6497.019043), (149.863541, 1235.134644), (155.012375, 6565.666504), (157.101959, 3270.412598), (159.118591, 6862.437012), (161.134415, 8599.166992), (163.01799, 2007.688599), (163.149414, 2257.078125), (169.102585, 2039.500366), (173.134857, 7783.790039), (175.150558, 7097.779297), (177.092865, 1925.52124), (184.073517, 1439673.875), (185.077103, 90301.40625), (185.133881, 2152.394043), (186.080475, 5942.554688), (187.15097, 8703.851562), (189.166153, 2426.165771), (191.181931, 6584.461426), (193.123566, 2076.864746), (199.15062, 2733.553711), (201.166611, 2577.820557), (203.182785, 6496.988281), (217.198959, 1760.990112), (219.140518, 1760.282959), (227.1819, 1957.56189), (229.160751, 2281.802734), (233.157013, 5629.526855), (247.171555, 1595.946777), (258.113708, 1486.049683), (285.242004, 35737.980469), (286.248596, 2319.889893), (293.523987, 1230.157349), (355.270355, 7144.975586), (365.215485, 1648.134521), (373.275787, 4147.702148), (397.31601, 2313.27832), (409.346588, 1574.512329), (415.325745, 5901.160156), (447.353668, 5805.955078), (450.297943, 14631.897461), (451.312195, 6703.155273), (468.308746, 27872.570312), (469.314514, 11599.791016)]"
1030,CCMSLIB00003092137,2853,CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCCCCCCC,[M + H]+,Unknown (LCMS),P,,,716.5588669180905,"[(166.120361, 1458.774536), (184.067902, 307330.125), (185.079208, 516.911194), (186.47113, 34.823093), (198.966476, 24.755884), (234.329254, 20.649567), (247.381149, 45.885529), (279.512024, 101.434807), (281.359924, 55.78009), (282.032196, 67.789932), (282.686584, 116.703201), (306.509644, 152.517059), (308.53656, 19.170567), (313.464539, 30.623522), (326.509888, 84.283203), (337.455383, 102.265617), (406.602051, 533.016968), (417.479553, 975.77179), (432.49707, 71.428009), (436.588989, 73.848755), (460.430786, 85.875862), (462.527161, 67.595131), (476.448242, 24971.757812), (477.393799, 164.941162), (478.464294, 1376.222046), (479.272827, 113.081505), (480.514954, 6138.41748), (481.291565, 61.437614), (506.690125, 51.33522), (532.667542, 24.658775), (533.604553, 135.54454), (575.635376, 75092.773438), (576.435669, 491.171387), (577.228516, 107.524445), (655.603882, 34.663349), (656.858765, 77.303047), (657.647583, 139.843384), (669.267395, 60.462139), (681.361328, 57.560112), (698.876282, 28.312862), (716.993958, 215.961182)]"
1031,CCMSLIB00003092137,2853,CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCCCCCCC,[M + H]+,Unknown (LCMS),P,,,716.5588669180905,"[(95.085625, 3562.773193), (98.205276, 1095.020264), (98.984055, 8830.696289), (103.616112, 1326.826172), (104.10685, 16081.161133), (108.101883, 1384.135742), (109.100914, 2355.95459), (115.769478, 1263.122192), (123.117393, 1972.942993), (124.999878, 67628.390625), (135.115845, 1843.790894), (163.015137, 2130.115967), (166.063217, 2467.27832), (181.029373, 1648.228516), (182.989639, 6384.071289), (183.654297, 2143.210938), (183.659592, 1414.946777), (183.669632, 2674.283203), (183.675629, 1787.073242), (183.68251, 1558.588257), (183.707092, 2939.774902), (183.713974, 2140.365723), (183.720047, 1600.90918), (183.729553, 2963.984863), (183.736252, 2211.079834), (183.744446, 2587.533691), (183.751099, 2102.334473), (183.759415, 2651.490479), (183.766586, 2519.17041), (183.77446, 2833.898438), (183.78157, 2576.666748), (183.789627, 3134.400391), (183.796722, 2878.591064), (183.804092, 2712.098389), (183.812302, 3593.254639), (183.818985, 2948.512451), (183.827179, 3546.94165), (183.83461, 3503.387207), (183.841766, 3271.734863), (183.84993, 4300.46875), (183.85704, 3716.171875), (183.864212, 3471.472412), (183.872452, 4618.113281), (183.880157, 5066.944336), (183.886353, 3981.026367), (183.894867, 4949.989746), (183.90271, 5714.292969), (183.909332, 4699.245605), (183.917801, 6102.070801), (183.924606, 5250.134277), (183.932526, 6035.952148), (183.940262, 7017.077637), (183.947647, 7004.302734), (183.955093, 7146.305176), (183.962799, 7878.639648), (183.970383, 8332.736328), (183.97731, 7827.574219), (183.98558, 10826.910156), (183.993057, 11342.100586), (184.000275, 11201.667969), (184.008148, 13270.177734), (184.015427, 13575.293945), (184.023224, 16188.648438), (184.03064, 17549.957031), (184.037964, 18268.667969), (184.045837, 20390.998047), (184.073212, 3064693.75), (184.098404, 13134.436523), (184.106201, 19626.050781), (184.113541, 18381.107422), (184.120941, 16320.058594), (184.128571, 14617.277344), (184.136169, 13327.621094), (184.143753, 12060.092773), (184.15097, 10264.860352), (184.158997, 10909.869141), (184.166595, 10220.114258), (184.17366, 8273.048828), (184.181641, 8397.428711), (184.188873, 7146.28418), (184.196594, 6842.975586), (184.204285, 6855.051758), (184.211716, 6462.367188), (184.219177, 5933.445801), (184.227142, 6347.586914), (184.234512, 5382.419922), (184.241028, 4129.515625), (184.249649, 5288.631836), (184.257584, 5768.515625), (184.26358, 3839.203369), (184.272247, 4227.958984), (184.280258, 4787.671875), (184.285568, 3049.189697), (184.295593, 5599.692383), (184.301315, 3591.270752), (184.309952, 3639.376465), (184.317398, 3334.87793), (184.326096, 4666.188477), (184.348587, 4500.603027), (184.363434, 3110.653809), (184.369308, 2010.76062), (184.378693, 4038.541016), (184.385559, 2762.806885), (184.39357, 2574.020752), (184.40889, 3035.719238), (184.415802, 2310.506592), (184.423981, 2906.384766), (184.431137, 2531.849854), (184.437897, 1985.207642), (184.446609, 2251.485107), (184.452896, 1626.810425), (184.469406, 2460.480957), (184.475128, 1611.72644), (184.530228, 2403.857666), (184.537537, 1911.36731), (184.64444, 1692.887085), (185.166733, 6981.015137), (186.419235, 1411.724854), (213.67363, 1692.884155), (233.810883, 1513.13855), (260.07373, 1271.642456), (263.237732, 3289.968994), (279.270111, 2222.5), (313.272461, 1738.63562), (321.064972, 1524.293701), (354.889954, 1611.896362), (417.239716, 8726.295898), (430.220154, 1624.667114), (476.314392, 42180.460938), (478.330688, 2268.861328), (480.345337, 26968.548828), (537.737366, 1495.615723), (552.922668, 1426.504639), (575.50415, 50654.144531), (716.559265, 19426.740234)]"
1052,CCMSLIB00000846360,2874,CC1=C(OC(=C1C)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC,[M + H]+,Bruker Q-ToF (LCMS),P,,,341.1383501920905,"[(77.024582, 96.0), (77.039116, 420.0), (80.026901, 279.0), (80.057152, 151.0), (81.031898, 139.0), (87.500473, 224.0), (89.038956, 208.0), (91.053146, 622.0), (93.033524, 241.0), (94.042091, 122.0), (95.049049, 690.0), (101.486801, 221.0), (105.046448, 200.0), (105.260941, 202.0), (106.043716, 140.0), (107.049309, 177.0), (107.971085, 145.0), (108.019951, 2738.0), (108.05481, 89.0), (109.301216, 242.0), (109.734444, 116.0), (109.788841, 98.0), (111.041016, 726.0), (114.185081, 149.0), (115.050217, 1141.0), (116.05764, 303.0), (116.414299, 211.0), (117.060188, 161.0), (119.047333, 342.0), (119.086823, 188.0), (120.05629, 141.0), (120.543434, 81.0), (121.039917, 743.0), (122.037125, 946.0), (123.04689, 245.0), (124.051704, 357.0), (124.153893, 243.0), (124.175766, 187.0), (127.052567, 126.0), (128.062012, 3243.0), (129.070145, 10599.0), (130.053848, 152.0), (130.07283, 1626.0), (131.048126, 2684.0), (131.085373, 596.0), (132.048264, 272.0), (133.017639, 265.0), (133.066711, 185.0), (133.102158, 146.0), (136.014771, 468.0), (136.048676, 151.0), (136.804474, 226.0), (137.060654, 2113.0), (138.061172, 121.0), (141.055847, 303.0), (141.924515, 253.0), (143.051071, 360.0), (143.083755, 330.0), (144.052933, 466.0), (144.092285, 149.0), (145.065292, 1567.0), (146.046616, 89.0), (146.072998, 1351.0), (146.897736, 255.0), (147.021774, 141.0), (147.044861, 1274.0), (147.071533, 477.0), (148.048126, 341.0), (148.644836, 136.0), (149.059692, 1307.0), (149.118362, 272.0), (150.064606, 316.0), (151.039841, 39320.0), (152.044388, 4177.0), (153.06366, 327.0), (153.417068, 141.0), (154.027405, 121.0), (154.076813, 117.0), (155.061569, 1226.0), (157.064819, 10327.0), (158.071167, 1836.0), (159.045517, 1427.0), (159.081772, 200.0), (160.052567, 749.0), (160.0811, 178.0), (161.066513, 332.0), (161.099701, 403.0), (162.047012, 227.0), (163.104691, 173.0), (164.077423, 159.0), (165.072525, 909.0), (166.071289, 203.0), (166.810623, 268.0), (167.08139, 970.0), (168.058868, 161.0), (169.094849, 125.0), (172.345901, 202.0), (173.057617, 335.0), (173.095352, 127.0), (174.0672, 10356.0), (174.685898, 100.0), (175.042038, 250.0), (175.073944, 5024.0), (176.080231, 136.0), (177.06131, 289.0), (177.7202, 266.0), (178.081253, 795.0), (179.083984, 814.0), (180.052307, 137.0), (180.092804, 311.0), (180.883194, 321.0), (181.066757, 730.0), (182.067596, 199.0), (182.962967, 144.0), (183.075668, 317.0), (183.881149, 153.0), (185.061401, 1888.0), (185.299744, 98.0), (185.479019, 144.0), (186.069794, 288.0), (187.040131, 360.0), (189.045639, 335.0), (189.092377, 12620.0), (190.058029, 135.0), (190.096939, 2221.0), (191.085403, 551.0), (191.110458, 606.0), (191.755524, 224.0), (193.065384, 162.0), (193.094803, 179.0), (194.072311, 367.0), (195.083633, 1894.0), (196.05246, 107.0), (196.090744, 647.0), (197.092789, 212.0), (198.067749, 105.0), (198.920975, 197.0), (199.077835, 261.0), (201.06485, 544.0), (202.063339, 3280.0), (203.066223, 186.0), (204.084641, 382.0), (205.060883, 294.0), (206.04715, 106.0), (206.072296, 899.0), (207.083969, 1145.0), (208.085358, 216.0), (209.05867, 147.0), (209.100006, 542.0), (210.057816, 181.0), (210.106232, 445.0), (211.076187, 498.0), (212.081161, 731.0), (213.088684, 318.0), (217.033783, 113.0), (217.087372, 26458.0), (218.092758, 3624.0), (219.083252, 733.0), (220.054138, 201.0), (220.090683, 552.0), (221.069595, 183.0), (221.095642, 1077.0), (222.066162, 110.0), (222.096054, 127.0), (223.075974, 3051.0), (224.079117, 710.0), (225.017578, 172.0), (225.050705, 263.0), (225.096985, 104.0), (225.302811, 114.0), (226.065674, 522.0), (226.096924, 569.0), (227.101547, 235.0), (229.537704, 267.0), (230.621262, 97.0), (231.081085, 672.0), (234.069641, 1050.0), (235.076981, 982.0), (236.048218, 146.0), (236.083389, 261.0), (236.113831, 168.0), (237.05162, 105.0), (237.092545, 956.0), (238.095612, 1729.0), (238.325668, 134.0), (239.069504, 632.0), (239.106094, 877.0), (240.077972, 2181.0), (240.123093, 486.0), (241.082535, 451.0), (243.066864, 152.0), (243.529434, 152.0), (247.08107, 306.0), (247.85405, 231.0), (248.052246, 307.0), (248.082748, 1295.0), (248.676575, 107.0), (249.091171, 2010.0), (250.057678, 489.0), (250.097992, 305.0), (251.033508, 104.0), (251.071228, 3068.0), (252.050232, 608.0), (252.075729, 754.0), (252.112869, 278.0), (253.088242, 684.0), (253.123291, 1772.0), (254.061646, 388.0), (254.096436, 1221.0), (255.103256, 3009.0), (256.107941, 1122.0), (260.081268, 226.0), (261.09552, 145.0), (262.056763, 449.0), (263.041504, 180.0), (263.074036, 250.0), (263.107239, 249.0), (264.075012, 350.0), (265.084747, 1197.0), (266.049011, 158.0), (266.098541, 1820.0), (267.060577, 270.0), (267.103485, 2973.0), (268.029266, 146.0), (268.072174, 2666.0), (269.07785, 1585.0), (269.117401, 301.0), (270.100006, 194.0), (271.082397, 174.0), (277.089081, 1936.0), (278.052521, 129.0), (278.092529, 296.0), (278.92395, 265.0), (279.060944, 1347.0), (280.073212, 451.0), (281.117218, 5191.0), (281.724274, 253.0), (282.088959, 2484.0), (282.126373, 442.0), (282.834564, 167.0), (283.096039, 11817.0), (283.177979, 130.0), (284.064362, 169.0), (284.103088, 5179.0), (284.223816, 108.0), (285.116333, 482.0), (291.101624, 914.0), (292.075531, 118.0), (292.114838, 130.0), (293.035339, 106.0), (293.088196, 665.0), (294.091034, 750.0), (295.090607, 166.0), (296.067535, 540.0), (296.389465, 164.0), (297.029541, 239.0), (297.072479, 231.0), (297.112335, 3932.0), (297.18158, 204.0), (298.120819, 14763.0), (299.089172, 447.0), (299.12439, 4011.0), (299.820099, 146.0), (300.130035, 461.0), (301.329407, 202.0), (302.204895, 143.0), (307.093842, 105.0), (308.107178, 350.0), (309.112976, 1982.0), (310.083801, 432.0), (310.118774, 1865.0), (311.094299, 3566.0), (311.219513, 140.0), (312.098511, 965.0), (313.106537, 253.0), (313.144867, 2437.0), (317.895142, 139.0), (323.141083, 392.0), (324.09964, 99.0), (324.132385, 478.0), (325.105377, 1474.0), (326.115204, 11026.0), (327.118958, 1155.0), (337.304169, 258.0), (339.826385, 158.0), (340.05304, 91.0), (340.133057, 3893.0), (340.441925, 104.0), (340.974335, 262.0), (341.060364, 163.0), (341.138275, 29829.0), (342.058289, 218.0), (342.141846, 4573.0), (342.799591, 230.0), (343.52179, 101.0), (343.916992, 86.0), (1660.034424, 139.0), (1882.140381, 283.0)]"
1076,CCMSLIB00003134842,2897,CC1=CC=C(C=C1)NC2=CC=C(C=C2)O,[M + H]+,Unknown (LCMS),P,,,200.10699048809053,"[(55.934547, 2610.279297), (58.241074, 2023.497681), (59.332943, 1602.566772), (60.080803, 3936.897705), (61.364811, 1808.327637), (70.586212, 2032.702148), (72.416016, 2192.238037), (79.054214, 8586.000977), (80.049583, 9531.186523), (81.033424, 2777.032227), (90.253075, 1779.18811), (103.797943, 1810.889282), (106.065315, 159276.328125), (106.072578, 4025.534912), (106.616615, 1917.233398), (107.072289, 77986.960938), (107.079659, 3867.329834), (108.03614, 4487.668945), (108.04361, 235569.34375), (109.051979, 646024.4375), (119.961739, 1882.240845), (128.950699, 2835.113037), (146.962128, 4169.458496), (151.71492, 1879.277466), (155.084656, 10960.454102), (158.960815, 2527.416016), (159.01976, 2848.218262), (165.070282, 3277.792725), (167.071808, 9577.789062), (168.057297, 2193.040527), (176.979813, 3235.965576), (182.095078, 3779.367432), (183.080307, 13409.998047), (185.082169, 22143.021484), (199.095688, 3147.770996), (200.106705, 1773055.875), (200.235672, 51763.417969)]"
1078,CCMSLIB00000085124,2899,CC12CCC3C(C1CC=C2)CCC4C3(CCC(=O)C4)C,[M + H]+,Unknown (LCMS),P,,,273.223,"[(45.435001, 148.0), (47.200024, 208.0), (47.879356, 64.0), (48.454025, 48.0), (48.613491, 180.0), (49.650101, 212.0), (49.673946, 188.0), (50.424488, 140.0), (52.175106, 120.0), (52.311779, 172.0), (53.064514, 104.0), (53.105122, 212.0), (53.44799, 212.0), (53.611095, 168.0), (54.674385, 140.0), (55.107941, 184.0), (55.156715, 152.0), (56.73629, 160.0), (56.776775, 68.0), (57.345116, 176.0), (57.563881, 132.0), (57.67569, 220.0), (58.834827, 152.0), (61.01033, 100.0), (61.437065, 68.0), (62.373569, 172.0), (62.842899, 148.0), (64.079674, 160.0), (64.576164, 228.0), (65.053688, 140.0), (65.983299, 220.0), (67.695168, 152.0), (68.164345, 204.0), (68.64669, 172.0), (69.443878, 132.0), (69.845856, 56.0), (70.795578, 172.0), (71.025208, 244.0), (71.288811, 176.0), (72.297333, 160.0), (73.205605, 48.0), (74.851349, 188.0), (75.272118, 104.0), (76.09288, 92.0), (76.867477, 180.0), (78.220589, 124.0), (78.892723, 136.0), (79.734726, 240.0), (81.568687, 112.0), (81.984474, 216.0), (82.462761, 168.0), (83.969788, 136.0), (84.451988, 192.0), (84.537979, 196.0), (85.906883, 176.0), (86.276779, 168.0), (86.318779, 164.0), (86.785416, 124.0), (87.493324, 192.0), (87.51194, 180.0), (88.239624, 168.0), (88.64769, 148.0), (89.222069, 136.0), (90.548668, 200.0), (91.051094, 768.0), (91.066475, 220.0), (92.053032, 92.0), (92.316757, 168.0), (92.960449, 164.0), (93.069672, 912.0), (93.158218, 152.0), (94.084564, 136.0), (94.246803, 152.0), (94.796379, 176.0), (95.080315, 356.0), (95.384483, 84.0), (95.851593, 172.0), (96.237823, 104.0), (96.763794, 212.0), (97.077316, 160.0), (97.462074, 228.0), (97.6213, 48.0), (97.699982, 64.0), (98.93148, 188.0), (99.635544, 180.0), (99.931793, 76.0), (101.189247, 176.0), (101.895248, 156.0), (103.219559, 112.0), (103.756134, 128.0), (104.059967, 244.0), (104.76458, 144.0), (105.067757, 2776.0), (105.225105, 220.0), (105.748444, 52.0), (105.891769, 144.0), (106.002403, 156.0), (106.072189, 232.0), (106.203323, 64.0), (106.591354, 116.0), (107.084732, 1236.0), (107.163399, 208.0), (107.751434, 176.0), (108.085648, 176.0), (108.55043, 260.0), (109.100716, 352.0), (110.109222, 184.0), (110.690613, 180.0), (110.921082, 136.0), (111.10144, 220.0), (112.387001, 136.0), (114.14093, 152.0), (114.255791, 176.0), (114.81176, 176.0), (115.056763, 508.0), (116.059708, 312.0), (117.06916, 628.0), (117.169731, 56.0), (117.301193, 204.0), (118.005013, 132.0), (118.070335, 400.0), (118.093674, 152.0), (118.684906, 192.0), (118.778168, 212.0), (118.797691, 64.0), (119.083534, 1328.0), (119.532089, 40.0), (119.880524, 64.0), (120.091118, 392.0), (120.762566, 104.0), (121.099281, 504.0), (121.270554, 128.0), (121.990555, 108.0), (123.003906, 188.0), (123.711319, 176.0), (127.070053, 312.0), (128.055588, 228.0), (128.7742, 212.0), (129.066635, 548.0), (129.262543, 164.0), (129.754059, 44.0), (130.073303, 424.0), (131.082336, 1592.0), (131.25705, 52.0), (131.462357, 88.0), (132.089386, 252.0), (132.108994, 120.0), (132.619644, 112.0), (133.014191, 188.0), (133.099289, 1520.0), (133.296692, 40.0), (134.102173, 520.0), (134.485092, 40.0), (134.720963, 140.0), (135.114975, 808.0), (135.141434, 236.0), (135.878235, 148.0), (135.950165, 124.0), (136.11499, 160.0), (137.099045, 124.0), (140.044174, 176.0), (141.068069, 208.0), (141.745224, 156.0), (142.071182, 520.0), (143.0849, 748.0), (143.690262, 48.0), (144.091965, 896.0), (144.182175, 164.0), (144.430847, 128.0), (145.098267, 1388.0), (146.106216, 300.0), (146.271362, 188.0), (147.114731, 704.0), (147.135208, 148.0), (147.3228, 40.0), (147.38562, 120.0), (147.571747, 60.0), (149.091675, 116.0), (149.134354, 324.0), (149.305618, 92.0), (154.068527, 200.0), (155.059341, 180.0), (155.080643, 132.0), (155.221954, 44.0), (155.678574, 124.0), (156.091812, 420.0), (156.188095, 196.0), (156.566422, 76.0), (157.098663, 572.0), (157.172195, 56.0), (158.098557, 180.0), (158.657913, 196.0), (159.066833, 188.0), (159.089432, 176.0), (159.11264, 1352.0), (159.220001, 44.0), (160.112839, 352.0), (161.129486, 1156.0), (161.776871, 72.0), (162.133652, 408.0), (166.47113, 100.0), (167.088043, 184.0), (168.075638, 204.0), (169.098618, 212.0), (170.111801, 132.0), (170.680801, 172.0), (171.003403, 208.0), (171.113144, 368.0), (171.232513, 68.0), (171.649506, 68.0), (172.118362, 320.0), (172.142715, 140.0), (172.717712, 52.0), (173.021271, 156.0), (173.130417, 588.0), (173.936203, 92.0), (174.133423, 184.0), (175.144684, 448.0), (176.082184, 160.0), (176.13765, 144.0), (176.59494, 96.0), (176.965424, 52.0), (181.104004, 260.0), (184.104141, 184.0), (184.122223, 216.0), (185.12529, 420.0), (185.436737, 124.0), (186.095947, 164.0), (186.13681, 164.0), (187.145142, 428.0), (187.183624, 92.0), (187.821396, 108.0), (188.152832, 176.0), (189.163315, 168.0), (191.040207, 168.0), (196.107819, 196.0), (197.134888, 484.0), (198.137222, 244.0), (199.144897, 504.0), (200.150269, 312.0), (202.355774, 80.0), (205.148575, 124.0), (206.839737, 68.0), (209.873642, 172.0), (211.144287, 108.0), (212.14328, 272.0), (213.164124, 296.0), (215.176727, 520.0), (215.554535, 80.0), (215.589615, 56.0), (216.190018, 184.0), (217.15303, 124.0), (217.182373, 136.0), (225.156433, 172.0), (227.180252, 284.0), (228.183014, 140.0), (239.433853, 60.0), (246.707443, 216.0), (255.212372, 552.0), (256.22052, 180.0), (269.096313, 68.0), (269.713745, 76.0), (271.186707, 176.0), (272.193909, 200.0), (272.216888, 92.0), (273.018768, 132.0), (273.225983, 296.0), (274.157867, 156.0), (275.173859, 152.0), (276.191711, 136.0), (289.053345, 160.0), (338.72525, 96.0), (376.220215, 196.0), (402.075867, 80.0), (524.253601, 20.0), (540.644714, 88.0), (783.026733, 88.0), (792.669373, 212.0), (871.741211, 176.0), (880.484009, 124.0), (896.359619, 156.0), (902.149231, 236.0), (922.493164, 164.0), (934.039368, 136.0), (953.311523, 164.0), (989.307251, 156.0), (994.190125, 60.0), (997.820862, 216.0), (1045.713013, 168.0), (1063.734741, 164.0), (1068.452881, 144.0), (1081.255859, 84.0), (1097.653564, 188.0), (1119.689209, 112.0), (1127.488525, 152.0), (1129.354004, 112.0), (1160.874878, 108.0), (1169.864258, 204.0), (1170.470215, 104.0), (1172.854858, 48.0), (1193.200928, 168.0), (1199.831055, 152.0), (1210.285034, 88.0), (1210.45813, 64.0), (1212.896973, 224.0), (1213.874512, 180.0), (1239.927734, 236.0), (1240.355225, 180.0), (1287.151978, 140.0), (1293.57251, 112.0), (1294.625122, 56.0), (1299.32019, 80.0), (1307.742432, 112.0), (1310.680786, 152.0), (1314.300659, 44.0), (1319.493896, 208.0), (1319.891602, 152.0), (1320.151978, 144.0), (1320.868042, 144.0), (1328.452759, 160.0), (1329.323364, 144.0), (1330.949463, 176.0), (1335.018921, 80.0), (1339.160156, 232.0), (1340.828735, 40.0), (1344.767212, 196.0), (1363.973267, 168.0), (1366.010254, 176.0), (1366.437012, 112.0), (1367.548218, 52.0), (1382.864014, 144.0), (1394.085449, 184.0), (1400.714844, 132.0), (1410.692261, 124.0), (1412.457031, 168.0), (1418.545166, 224.0), (1430.467163, 204.0), (1433.103149, 132.0), (1436.737305, 108.0), (1450.235718, 64.0), (1455.759155, 204.0), (1460.342041, 128.0), (1468.003906, 228.0), (1468.209839, 208.0), (1471.002441, 184.0), (1480.889648, 132.0), (1486.670532, 144.0), (1491.540161, 56.0), (1492.516602, 84.0), (1495.247559, 136.0)]"
1089,CCMSLIB00000845634,2910,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)C3=C(C4=C(C=C3O)OC(CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,581.1864821560905,"[(75.045998, 415.0), (79.754219, 241.0), (84.797691, 240.0), (85.028389, 10551.0), (86.03064, 381.0), (88.337143, 214.0), (93.030731, 151.0), (101.060112, 560.0), (103.025002, 142.0), (107.049492, 420.0), (107.896111, 120.0), (109.0252, 678.0), (111.00724, 161.0), (111.042862, 170.0), (112.750931, 271.0), (114.621681, 123.0), (116.59481, 180.0), (121.027626, 451.0), (123.008911, 153.0), (123.042595, 540.0), (125.029854, 359.0), (127.040741, 129.0), (129.054214, 2501.0), (130.054428, 141.0), (135.046951, 120.0), (137.031845, 155.0), (139.034805, 504.0), (140.009949, 98.0), (141.017975, 169.0), (141.050812, 167.0), (142.60054, 219.0), (147.00322, 102.0), (147.043152, 1652.0), (147.066605, 1060.0), (148.044662, 317.0), (148.197876, 166.0), (148.996216, 275.0), (149.050186, 228.0), (151.037201, 476.0), (152.042709, 230.0), (153.019608, 3184.0), (159.041809, 144.0), (161.024246, 131.0), (161.111206, 148.0), (163.038162, 566.0), (163.840317, 234.0), (164.89032, 101.0), (165.017532, 9657.0), (165.051468, 396.0), (165.222794, 100.0), (166.022919, 1039.0), (166.178177, 134.0), (166.990189, 104.0), (167.038879, 169.0), (167.579254, 206.0), (167.914383, 163.0), (168.114792, 231.0), (169.038101, 160.0), (171.027313, 372.0), (171.063095, 122.0), (175.007462, 128.0), (175.04158, 353.0), (177.017807, 3288.0), (178.021759, 531.0), (178.553345, 249.0), (179.026932, 464.0), (181.054428, 213.0), (183.030853, 2373.0), (184.033234, 615.0), (184.720764, 206.0), (185.666534, 158.0), (187.039505, 130.0), (188.04155, 176.0), (189.014893, 1139.0), (189.051208, 127.0), (191.004898, 325.0), (191.034302, 7360.0), (192.038284, 192.0), (193.044678, 106.0), (193.097198, 130.0), (193.710236, 162.0), (194.039017, 173.0), (194.804367, 169.0), (194.929352, 123.0), (194.972168, 434.0), (195.029495, 56672.0), (195.656693, 80.0), (196.031631, 3429.0), (197.029022, 175.0), (197.06366, 166.0), (199.021606, 160.0), (200.991913, 225.0), (201.019821, 285.0), (202.020386, 126.0), (203.024139, 541.0), (205.020432, 219.0), (205.051224, 863.0), (207.028427, 785.0), (208.033859, 439.0), (209.005753, 303.0), (209.041061, 327.0), (212.080154, 186.0), (213.040329, 344.0), (214.95726, 204.0), (215.037811, 1043.0), (216.035553, 157.0), (217.010727, 404.0), (218.055298, 105.0), (219.028091, 16983.0), (220.033981, 1328.0), (221.036591, 452.0), (221.466354, 170.0), (221.811493, 130.0), (221.840591, 140.0), (223.630783, 170.0), (231.028336, 10077.0), (231.084564, 414.0), (232.032196, 1946.0), (233.046371, 1075.0), (237.038757, 1463.0), (238.04805, 130.0), (239.033112, 341.0), (243.028824, 3182.0), (244.024292, 369.0), (246.582245, 204.0), (247.299026, 247.0), (248.430603, 94.0), (248.906265, 262.0), (249.041504, 1576.0), (249.096512, 311.0), (249.380997, 155.0), (250.042511, 189.0), (251.066147, 191.0), (255.07254, 207.0), (257.037231, 287.0), (259.05661, 98.0), (261.038269, 9211.0), (261.988647, 174.0), (262.041382, 1038.0), (265.080353, 119.0), (271.915741, 93.0), (272.06604, 217.0), (273.075195, 3542.0), (274.082214, 101.0), (275.060089, 107.0), (275.996826, 149.0), (279.051697, 3113.0), (280.050995, 295.0), (281.06662, 274.0), (284.089142, 198.0), (284.963104, 158.0), (284.997009, 228.0), (285.037689, 705.0), (285.075165, 13629.0), (285.133148, 79.0), (285.194489, 357.0), (286.083282, 1294.0), (287.088593, 404.0), (293.079498, 144.0), (295.09137, 177.0), (296.142029, 183.0), (296.699615, 93.0), (297.076813, 8995.0), (297.186066, 331.0), (297.250458, 179.0), (297.33194, 93.0), (297.449371, 232.0), (298.078217, 1050.0), (298.129303, 223.0), (300.071716, 283.0), (301.082794, 109.0), (301.21347, 158.0), (305.068573, 343.0), (309.081757, 289.0), (310.091675, 170.0), (311.085022, 534.0), (312.057678, 189.0), (312.11554, 233.0), (313.070404, 96.0), (313.310883, 157.0), (314.632996, 146.0), (315.086761, 20738.0), (316.091949, 2325.0), (323.066986, 359.0), (326.07605, 178.0), (326.115784, 281.0), (327.076965, 230.0), (328.092682, 164.0), (328.765717, 129.0), (329.036499, 199.0), (329.066315, 159.0), (335.097778, 88.0), (336.094574, 145.0), (337.106293, 126.0), (337.816132, 115.0), (338.989136, 105.0), (339.018768, 253.0), (339.086792, 21492.0), (339.143433, 176.0), (340.035919, 211.0), (340.09082, 2812.0), (340.45752, 108.0), (340.707886, 226.0), (341.077057, 306.0), (345.342102, 253.0), (351.089691, 4775.0), (352.091797, 1083.0), (353.087616, 145.0), (355.085449, 143.0), (358.377228, 136.0), (363.030609, 247.0), (363.088684, 3350.0), (364.092194, 143.0), (365.090027, 249.0), (369.098572, 2388.0), (370.1073, 519.0), (372.313477, 181.0), (376.089874, 143.0), (381.098145, 8314.0), (382.048645, 237.0), (382.099823, 1460.0), (383.117523, 535.0), (394.15213, 284.0), (395.123962, 151.0), (396.116333, 162.0), (398.961151, 372.0), (399.107941, 14604.0), (400.114532, 1495.0), (401.13739, 214.0), (402.632385, 148.0), (402.724792, 121.0), (407.100281, 418.0), (411.103912, 208.0), (414.525787, 125.0), (416.513916, 226.0), (416.907166, 135.0), (417.011841, 183.0), (417.11911, 13637.0), (418.123962, 1161.0), (418.280884, 141.0), (423.515564, 107.0), (425.107971, 392.0), (426.110138, 218.0), (431.10376, 147.0), (433.112976, 207.0), (434.98175, 87.0), (435.13147, 2961.0), (436.099335, 328.0), (436.134979, 485.0), (441.113525, 131.0), (443.123138, 496.0), (444.137573, 217.0), (447.11026, 304.0), (459.134766, 607.0), (460.133698, 126.0), (461.146851, 688.0), (462.139191, 126.0), (465.13382, 140.0), (481.162659, 114.0), (491.137634, 316.0), (509.140686, 272.0), (527.158691, 512.0), (528.160889, 147.0), (581.190186, 107.0), (581.273682, 142.0), (582.194519, 195.0), (1300.609009, 92.0), (1480.880127, 166.0), (1505.812012, 186.0), (1980.943848, 306.0)]"
1106,CCMSLIB00000848012,2924,CC=CC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3=C(C=C(C=C3C)O)OC,[M + H]+,Bruker Q-ToF (LCMS),P,,,397.1281794320905,"[(70.563049, 213.0), (71.416199, 353.0), (71.620224, 271.0), (71.719002, 133.0), (72.009872, 378.0), (72.516457, 148.0), (74.887619, 66.0), (76.100647, 191.0), (77.040413, 1286.0), (78.046936, 344.0), (78.178329, 231.0), (79.05381, 7087.0), (79.298622, 269.0), (79.55262, 194.0), (79.81797, 124.0), (80.056328, 151.0), (81.070236, 2642.0), (81.772614, 206.0), (81.832458, 134.0), (82.072594, 340.0), (83.013557, 117.0), (83.949554, 63.0), (84.899902, 118.0), (85.988144, 253.0), (86.309357, 354.0), (87.029617, 199.0), (88.895767, 312.0), (89.572678, 151.0), (89.641747, 174.0), (89.827644, 288.0), (91.053673, 2354.0), (92.116898, 233.0), (92.416107, 177.0), (94.041565, 4402.0), (94.198204, 412.0), (94.33075, 432.0), (94.693779, 423.0), (95.009399, 101.0), (95.048561, 2447.0), (95.949066, 149.0), (96.051102, 343.0), (96.194664, 263.0), (96.299873, 69.0), (96.462738, 234.0), (97.06929, 469.0), (98.802193, 367.0), (99.037453, 177.0), (100.764389, 210.0), (101.147568, 151.0), (102.150993, 239.0), (102.737976, 625.0), (103.323769, 325.0), (103.8451, 208.0), (105.044449, 6777.0), (105.362885, 113.0), (105.53801, 165.0), (105.788132, 200.0), (106.049942, 429.0), (106.209869, 137.0), (106.456459, 264.0), (106.534721, 99.0), (106.959343, 268.0), (107.004646, 122.0), (107.023613, 297.0), (107.049019, 22767.0), (107.423653, 266.0), (107.678802, 300.0), (108.051979, 2069.0), (108.514, 194.0), (109.064392, 3612.0), (109.246948, 58.0), (109.543457, 161.0), (110.614662, 250.0), (112.049545, 193.0), (113.036896, 168.0), (113.194061, 255.0), (113.544998, 103.0), (114.29274, 133.0), (114.968552, 235.0), (115.496826, 91.0), (115.771126, 260.0), (116.802635, 284.0), (117.061897, 304.0), (117.582886, 177.0), (117.949417, 62.0), (118.635559, 206.0), (119.029106, 139.0), (119.048767, 2065.0), (119.31665, 247.0), (119.561615, 90.0), (121.029533, 967.0), (121.068001, 142.0), (121.938126, 153.0), (122.035927, 73078.0), (122.168167, 78.0), (122.335419, 209.0), (122.406906, 138.0), (122.623276, 63.0), (122.763016, 77.0), (123.039757, 5139.0), (123.232285, 115.0), (123.993141, 190.0), (124.376999, 135.0), (125.060211, 2192.0), (125.110672, 270.0), (126.033463, 147.0), (126.061653, 493.0), (129.346954, 249.0), (131.721542, 59.0), (133.02774, 308.0), (133.349091, 185.0), (134.032166, 324.0), (135.003937, 207.0), (135.050873, 18178.0), (136.055145, 983.0), (137.059769, 4824.0), (137.113068, 83.0), (138.059235, 102.0), (139.039139, 208.0), (139.746445, 73.0), (143.018753, 54.0), (143.050781, 249.0), (143.603867, 255.0), (143.74649, 87.0), (144.49086, 238.0), (144.882904, 498.0), (145.031784, 138.0), (145.065964, 1097.0), (146.120392, 98.0), (146.492111, 289.0), (147.044113, 150.0), (147.304184, 376.0), (147.809311, 180.0), (147.969177, 153.0), (148.056412, 376.0), (148.683914, 65.0), (149.161758, 92.0), (149.240082, 141.0), (149.410614, 107.0), (149.489975, 277.0), (149.759064, 115.0), (149.976654, 484.0), (150.03157, 53363.0), (150.246368, 271.0), (151.03569, 3216.0), (151.276428, 179.0), (151.607864, 466.0), (152.035858, 198.0), (152.311935, 273.0), (154.282913, 307.0), (154.3629, 375.0), (155.060532, 286.0), (155.267563, 300.0), (155.587692, 181.0), (155.753235, 86.0), (157.521805, 263.0), (158.734558, 84.0), (159.077362, 165.0), (160.084213, 377.0), (160.950699, 221.0), (161.622437, 387.0), (163.022476, 217.0), (163.621475, 239.0), (163.911453, 82.0), (163.963501, 194.0), (164.034012, 328.0), (164.131165, 140.0), (164.173401, 87.0), (164.197296, 210.0), (164.270477, 130.0), (164.359955, 138.0), (164.39296, 239.0), (164.471634, 173.0), (164.505676, 281.0), (164.55159, 81.0), (164.631332, 74.0), (164.678131, 379.0), (164.703384, 319.0), (164.753708, 231.0), (164.77388, 466.0), (164.833069, 564.0), (164.869156, 87.0), (164.903366, 264.0), (164.926086, 887.0), (164.966919, 1084.0), (164.987686, 1113.0), (165.054947, 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1172,CCMSLIB00000078401,2987,C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl,[M + H]+,Unknown (LCMS),P,,,371.080322,"[(45.068687, 184.0), (45.209099, 196.0), (45.760815, 208.0), (45.856461, 172.0), (45.871288, 188.0), (46.460926, 184.0), (47.606167, 180.0), (48.03009, 172.0), (48.052162, 160.0), (48.70977, 164.0), (48.844612, 144.0), (49.523006, 164.0), (49.96521, 200.0), (50.17506, 204.0), (51.596279, 148.0), (51.627735, 192.0), (51.812389, 232.0), (52.273308, 144.0), (52.30785, 192.0), (52.747829, 144.0), (53.005455, 220.0), (53.167881, 164.0), (53.471638, 188.0), (53.611454, 204.0), (54.143246, 160.0), (55.127476, 152.0), (55.310879, 156.0), (55.570229, 184.0), (55.998371, 228.0), (56.305618, 212.0), (57.72736, 140.0), (57.75761, 176.0), (58.452488, 140.0), (58.531643, 144.0), (58.626095, 192.0), (58.680508, 132.0), (58.966434, 156.0), (59.931725, 208.0), (60.127575, 188.0), (60.22485, 160.0), (60.76358, 140.0), (61.099171, 196.0), (61.668362, 188.0), (62.56723, 208.0), 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(359.100037, 152.0), (359.809448, 188.0), (360.515808, 164.0), (363.200226, 144.0), (363.754242, 144.0), (363.909882, 180.0), (365.612885, 204.0), (368.195099, 456.0), (368.239777, 244.0), (368.735382, 152.0), (369.198547, 204.0), (369.271851, 148.0), (369.42218, 148.0), (369.451538, 204.0), (369.493622, 176.0), (369.801178, 140.0), (369.845673, 156.0), (369.941376, 164.0), (370.098358, 144.0), (370.128113, 144.0), (370.194092, 156.0), (370.260559, 152.0), (370.574127, 396.0), (370.607788, 196.0), (370.683624, 132.0), (370.74353, 172.0), (370.810913, 228.0), (370.869781, 172.0), (370.907684, 272.0), (370.972809, 320.0), (371.080322, 112192.0), (371.194672, 152.0), (371.25116, 108.0), (371.317139, 132.0), (371.382416, 152.0), (371.54184, 176.0), (371.660187, 108.0), (371.711273, 752.0), (371.791199, 148.0), (371.823242, 244.0), (371.866852, 160.0), (371.916107, 204.0), (371.943115, 236.0), (371.980957, 116.0), (372.08194, 22976.0), (372.140991, 408.0), (372.215363, 212.0), (372.25766, 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160.0), (1467.925415, 208.0), (1536.415771, 144.0), (1600.195435, 160.0), (1610.434937, 240.0), (1643.817749, 144.0), (1649.835205, 160.0), (1658.188965, 192.0), (1674.275635, 160.0), (1679.320679, 156.0), (1699.604126, 164.0), (1711.561401, 168.0), (1719.211426, 144.0), (1719.979004, 156.0), (1721.151367, 156.0), (1721.258667, 156.0), (1762.811279, 148.0), (1765.904663, 208.0), (1773.549316, 200.0), (1783.092651, 168.0), (1811.96936, 168.0), (1814.189819, 196.0), (1817.014038, 192.0), (1825.686768, 140.0), (1827.115845, 200.0), (1827.677368, 180.0), (1839.91687, 168.0), (1850.689819, 160.0), (1858.206787, 144.0), (1864.191772, 148.0), (1878.303467, 164.0), (1885.539062, 196.0), (1892.854614, 136.0), (1897.493652, 216.0), (1899.7052, 176.0), (1903.741211, 180.0), (1905.27002, 184.0), (1913.75, 196.0), (1914.690552, 152.0), (1924.116821, 192.0), (1933.365112, 228.0), (1938.619629, 144.0), (1939.031494, 152.0), (1944.890625, 168.0), (1951.936768, 176.0), (1952.701904, 140.0), (1956.406494, 160.0), (1956.934692, 152.0), (1958.792969, 140.0), (1969.519409, 192.0), (1986.302612, 152.0), (1990.891357, 148.0), (1993.130005, 192.0)]"
1191,CCMSLIB00000846826,3004,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,625.2126969040905,"[(71.047958, 4317.0), (72.0485, 281.0), (73.03447, 199.0), (74.639877, 305.0), (75.027084, 257.0), (75.713295, 204.0), (75.740738, 329.0), (76.232697, 150.0), (79.055824, 248.0), (79.705345, 157.0), (81.031342, 349.0), (82.987961, 220.0), (83.046021, 379.0), (85.027435, 7622.0), (85.640579, 230.0), (86.669876, 117.0), (86.818832, 162.0), (87.045036, 455.0), (87.12471, 102.0), (89.03923, 1029.0), (90.042992, 479.0), (93.069016, 218.0), (95.828728, 288.0), (97.026566, 2180.0), (97.088104, 150.0), (99.042885, 650.0), (103.754234, 249.0), (107.04734, 1102.0), (109.033607, 317.0), (111.045349, 283.0), (117.003571, 173.0), (117.032669, 2794.0), (118.033806, 153.0), (119.049057, 270.0), (119.094849, 104.0), (120.01255, 196.0), (121.505295, 232.0), (122.926483, 370.0), (123.043373, 149.0), (126.992996, 277.0), (127.034607, 499.0), (128.063217, 139.0), (129.023163, 81.0), (129.055115, 3122.0), (130.056992, 574.0), (131.049423, 318.0), (135.043167, 9241.0), (136.044617, 539.0), (136.172607, 183.0), (137.055847, 453.0), (144.797623, 77.0), (145.027054, 8943.0), (146.030319, 562.0), (147.030548, 190.0), (147.065323, 1329.0), (148.068771, 218.0), (149.057983, 706.0), (151.074783, 482.0), (152.965912, 86.0), (153.046051, 176.0), (154.05838, 262.0), (155.073578, 278.0), (157.06337, 627.0), (158.051895, 151.0), (158.720825, 200.0), (159.373627, 133.0), (160.537323, 160.0), (161.056274, 1046.0), (162.321869, 125.0), (162.780334, 172.0), (162.902695, 182.0), (162.949677, 264.0), (163.038269, 191780.0), (163.122574, 159.0), (163.208054, 295.0), (163.335205, 92.0), (163.866943, 189.0), (164.041412, 14509.0), (164.224579, 99.0), (164.414413, 110.0), (164.99762, 109.0), (165.050598, 1757.0), (165.1306, 139.0), (165.38916, 150.0), (165.468613, 131.0), (165.982056, 83.0), (166.02655, 251.0), (166.420319, 114.0), (166.843735, 87.0), (167.227554, 142.0), (169.048508, 256.0), (172.043167, 153.0), (173.058807, 203.0), (175.846176, 116.0), (177.054825, 126.0), (179.068832, 1229.0), (180.072174, 213.0), (180.956497, 168.0), (180.987946, 193.0), (181.050613, 5150.0), (182.051544, 147.0), (183.055725, 159.0), (185.055557, 278.0), (187.053909, 128.0), (189.057465, 211.0), (191.073166, 160.0), (197.741348, 94.0), (199.070526, 128.0), (201.089661, 131.0), (209.078476, 181.0), (215.061096, 163.0), (217.08049, 207.0), (219.097931, 231.0), (221.086639, 518.0), (227.06369, 125.0), (229.070862, 530.0), (231.069855, 242.0), (233.079544, 333.0), (243.091446, 177.0), (245.082962, 343.0), (247.100632, 655.0), (252.940857, 105.0), (255.086487, 792.0), (263.087677, 1090.0), (265.066711, 1014.0), (265.106903, 136.0), (266.072021, 163.0), (271.50882, 223.0), (272.059204, 144.0), (273.071411, 423.0), (281.096649, 165.0), (283.081085, 494.0), (289.06955, 246.0), (290.074982, 135.0), (291.087982, 676.0), (294.322357, 247.0), (299.107391, 125.0), (307.08374, 1814.0), (307.138794, 220.0), (308.083313, 466.0), (308.732483, 164.0), (309.097656, 2148.0), (309.585846, 155.0), (310.000854, 266.0), (310.096313, 250.0), (317.104675, 277.0), (322.849396, 102.0), (323.819366, 146.0), (324.609589, 134.0), (324.917603, 400.0), (324.96228, 219.0), (325.090698, 41197.0), (325.258118, 119.0), (325.401245, 210.0), (326.096039, 6015.0), (326.544067, 108.0), (327.093872, 225.0), (331.124084, 137.0), (337.087036, 124.0), (434.997284, 160.0), (435.113831, 128.0), (453.138214, 260.0), (461.13269, 119.0), (470.392883, 87.0), (471.148254, 2629.0), (472.148804, 490.0), (476.147644, 151.0), (479.148438, 156.0), (494.048584, 96.0), (589.147949, 144.0), (677.619934, 138.0), (1639.904541, 297.0), (1696.221069, 279.0), (1840.42334, 190.0), (1947.678711, 196.0), (1954.787109, 204.0), (1955.076416, 183.0)]"
1209,CCMSLIB00000851783,3020,CC(C)(C=C)C12CC3C(=O)NC(C(=O)N3C1NC4=CC=CC=C24)CC5=CN=CN5,[M + H]+,Bruker Q-ToF (LCMS),P,,,392.2081014920906,"[(69.968163, 232.0), (70.029823, 206.0), (70.045044, 224.0), (70.071388, 3424.0), (70.168434, 48.0), (70.243607, 241.0), (70.32795, 34.0), (70.340424, 73.0), (70.357834, 45.0), (70.430542, 184.0), (70.577911, 98.0), (70.615334, 311.0), (70.674652, 82.0), (70.702553, 165.0), (70.713776, 217.0), (70.859039, 94.0), (70.979538, 192.0), (71.05983, 98.0), (71.088669, 140.0), (71.149048, 333.0), (71.173882, 28.0), (71.288887, 147.0), (71.307533, 109.0), (71.324387, 38.0), (71.353424, 113.0), (71.373184, 251.0), (71.385727, 224.0), (71.5961, 249.0), (71.622078, 256.0), (71.663269, 234.0), (71.701988, 384.0), (71.765419, 74.0), (71.815643, 98.0), (71.931572, 30.0), (72.070724, 57.0), (72.17276, 108.0), (72.330772, 163.0), (72.428345, 168.0), (72.579239, 194.0), (72.635216, 213.0), (72.696289, 75.0), (72.829285, 139.0), (72.893921, 55.0), (72.928535, 143.0), 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(1939.676392, 224.0), (1941.517578, 144.0), (1943.869995, 141.0), (1944.334473, 197.0), (1951.536865, 117.0), (1951.860474, 200.0), (1956.570679, 74.0), (1956.641602, 124.0), (1958.280029, 426.0), (1959.454468, 176.0), (1959.676392, 200.0), (1960.057983, 196.0), (1961.682007, 180.0), (1963.238647, 168.0), (1963.756958, 108.0), (1967.198486, 72.0), (1967.950073, 180.0), (1969.592285, 250.0), (1969.832642, 251.0), (1971.039795, 160.0), (1971.089355, 195.0), (1973.028809, 224.0), (1975.493408, 150.0), (1977.491089, 115.0), (1978.49231, 225.0), (1979.571167, 181.0), (1980.825928, 137.0), (1982.151001, 163.0), (1982.778198, 67.0), (1983.021484, 26.0), (1985.192627, 110.0), (1985.341675, 113.0), (1986.11084, 144.0), (1987.195435, 169.0), (1987.502075, 210.0), (1989.964966, 120.0), (1992.375732, 161.0), (1993.850342, 240.0), (1995.437866, 120.0), (1996.46875, 105.0), (1999.026855, 160.0), (1999.145386, 234.0), (1999.597534, 51.0), (2000.356934, 157.0), (2000.577026, 145.0), (2002.661377, 233.0), (2003.796387, 157.0)]"
1210,CCMSLIB00003134771,3021,CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,[M + H]+,Unknown (LCMS),P,,,746.6058171100905,"[(51.026505, 1183.616089), (55.055145, 1576.27124), (57.07074, 1317.700684), (58.063629, 1797.550659), (58.066177, 2859.994141), (58.116295, 1449.435913), (60.081173, 36034.089844), (67.054955, 2446.189209), (69.070473, 2992.671143), (81.070709, 2283.735596), (86.089493, 4693.942871), (86.096489, 155605.609375), (87.100288, 5110.776855), (95.086288, 2373.618896), (97.915825, 1698.096436), (98.985069, 1824.494751), (104.106964, 19030.519531), (110.048119, 1393.956055), (121.102486, 1651.270508), (125.000046, 60508.007812), (125.77459, 1540.266724), (165.313629, 1609.137573), (184.073532, 1537135.25), (185.077133, 76074.632812), (186.080811, 7667.18457), (294.28891, 1343.925537), (597.03186, 1678.866089), (630.424927, 6167.327637), (631.43042, 2572.833984), (746.590698, 2709.508545)]"
1240,CCMSLIB00000849397,3048,CC(C(=O)NC1=CC=CC=C1C(=O)N)NC(=O)CC(=O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,294.1084470320905,"[(70.027779, 781.0), (71.171753, 212.0), (72.013634, 176.0), (75.092712, 212.0), (77.040161, 164.0), (79.703827, 222.0), (80.075729, 105.0), (81.026848, 211.0), (84.045433, 230.0), (85.575394, 235.0), (86.045898, 334.0), (87.007217, 6279.0), (90.019424, 141.0), (90.034065, 278.0), (90.946579, 117.0), (91.055397, 412.0), (92.049049, 8311.0), (92.261833, 234.0), (92.473244, 149.0), (93.049538, 922.0), (94.062508, 217.0), (95.049217, 849.0), (104.053123, 796.0), (105.016151, 609.0), (105.034088, 644.0), (105.044716, 668.0), (109.920311, 256.0), (110.058716, 196.0), (112.039635, 4316.0), (112.914017, 178.0), (113.025475, 153.0), (113.043709, 139.0), (116.048042, 378.0), (116.468948, 218.0), (117.05851, 248.0), (117.642914, 282.0), (118.061607, 991.0), (119.064049, 194.0), (119.386726, 90.0), (119.892448, 144.0), (119.909805, 216.0), (119.993958, 414.0), (120.044243, 103310.0), (120.080254, 199.0), (120.10141, 88.0), (120.449974, 80.0), (120.529114, 111.0), (121.046967, 5321.0), (121.577293, 198.0), (122.00322, 169.0), (122.096336, 138.0), (122.165848, 59.0), (122.938614, 87.0), (126.053322, 139.0), (127.914963, 227.0), (128.050858, 1249.0), (129.623856, 148.0), (130.050095, 56124.0), (130.185944, 116.0), (130.212555, 61.0), (130.26355, 74.0), (130.801575, 115.0), (130.975052, 87.0), (131.001801, 139.0), (131.050644, 963.0), (131.177765, 98.0), (132.043533, 2108.0), (132.113525, 85.0), (132.239944, 68.0), (133.048264, 114.0), (133.074051, 67.0), (133.151352, 142.0), (136.022339, 131.0), (137.071289, 7442.0), (137.537888, 96.0), (140.031662, 161.0), (142.065262, 122.0), (144.047592, 814.0), (144.080078, 155.0), (144.932449, 161.0), (145.008438, 128.0), (145.054901, 320.0), (145.07605, 4041.0), (146.023819, 16181.0), (146.059891, 14696.0), (146.782303, 123.0), (147.026672, 363.0), (147.064056, 2739.0), (147.404984, 106.0), (147.991226, 114.0), (148.039444, 12264.0), (148.078201, 561.0), (149.041183, 806.0), (149.072571, 364.0), (150.077576, 108.0), (150.376175, 89.0), (156.047699, 606.0), (156.722244, 143.0), (157.035812, 141.0), (158.044388, 1061.0), (158.073227, 215.0), (158.801819, 192.0), (159.217499, 133.0), (159.706894, 162.0), (162.056183, 108.0), (163.045288, 89.0), (163.089081, 320.0), (164.032883, 134.0), (168.854111, 205.0), (172.076355, 904.0), (173.071121, 5050.0), (174.056442, 6171.0), (174.203979, 64.0), (174.686996, 55.0), (175.056641, 555.0), (176.055191, 122.0), (179.968643, 80.0), (183.347595, 272.0), (183.933502, 125.0), (187.086411, 497.0), (187.729401, 160.0), (187.990723, 100.0), (188.034439, 739.0), (188.074203, 190.0), (189.065857, 1210.0), (189.261307, 132.0), (190.073959, 79.0), (190.100113, 252.0), (190.749512, 177.0), (191.054779, 336.0), (191.082413, 25111.0), (192.068268, 495.0), (192.401367, 101.0), (192.630997, 66.0), (193.351532, 63.0), (193.997391, 109.0), (198.055481, 400.0), (199.048203, 169.0), (201.786453, 76.0), (204.283325, 201.0), (206.045715, 237.0), (213.068008, 361.0), (214.043137, 78.0), (215.07843, 126.0), (216.694977, 270.0), (217.023041, 151.0), (217.061768, 2932.0), (218.071655, 86.0), (231.032684, 100.0), (231.076904, 4062.0), (232.084854, 167.0), (232.191284, 90.0), (233.09317, 6892.0), (233.838303, 112.0), (234.003113, 65.0), (234.095093, 255.0), (234.977737, 231.0), (241.061966, 254.0), (242.066269, 104.0), (254.979965, 113.0), (258.330902, 148.0), (258.883392, 241.0), (258.971497, 114.0), (259.073364, 13946.0), (259.240784, 149.0), (260.058289, 100.0), (260.084442, 434.0), (261.956696, 69.0), (271.602905, 110.0), (275.817139, 118.0), (276.09375, 202.0), (276.785431, 61.0), (277.082794, 36693.0), (277.139648, 95.0), (277.36499, 154.0), (277.40155, 75.0), (277.621674, 85.0), (277.74057, 69.0), (278.086761, 1374.0), (279.018707, 273.0), (280.08551, 108.0), (294.139038, 70.0), (332.036621, 118.0), (386.0047, 131.0), (430.026093, 65.0), (1184.161255, 183.0), (1300.404175, 169.0), (1436.129883, 207.0), (1438.456177, 177.0), (1512.049194, 125.0), (1552.650757, 202.0), (1555.383057, 217.0), (1580.341797, 297.0), (1609.087158, 143.0), (1613.399536, 294.0), (1615.388794, 135.0), (1678.703247, 114.0), (1748.187622, 154.0), (1844.046875, 193.0), (1844.293213, 61.0), (1872.58252, 223.0), (1943.377808, 205.0), (1965.749878, 150.0), (1999.319092, 184.0)]"
1246,CCMSLIB00000855584,3054,CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)OC(=O)C6=CC=CC=C6)CO)O)C)C)(C)C)OC7C(C(C(CO7)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,873.4994834360905,"[(70.026756, 174.0), (70.038643, 375.0), (70.155754, 194.0), (70.259132, 51.0), (70.493332, 64.0), (71.001045, 258.0), (71.012848, 480.0), (71.048233, 1118.0), (71.083214, 112.0), (71.865189, 130.0), (72.051453, 133.0), (72.96315, 222.0), (73.027901, 7095.0), (73.221832, 92.0), (73.962807, 67.0), (74.575874, 67.0), (75.027878, 129.0), (75.232124, 127.0), (75.286095, 67.0), (77.03772, 99.0), (78.358475, 147.0), (78.708328, 143.0), (79.054337, 641.0), (81.032074, 3542.0), (81.069366, 4135.0), (81.227234, 112.0), (81.863029, 104.0), (82.033096, 306.0), (82.073822, 473.0), (82.569107, 200.0), (82.99366, 134.0), (83.046043, 210.0), (83.084122, 1547.0), (83.93515, 68.0), (84.089958, 344.0), (84.197395, 207.0), (84.5606, 54.0), (84.712837, 93.0), (85.027641, 41342.0), (85.065468, 534.0), (85.246056, 159.0), (85.3153, 88.0), (86.032181, 2163.0), (86.525726, 66.0), (86.762756, 122.0), (86.839561, 96.0), (87.004173, 224.0), (87.042625, 3927.0), (87.785141, 54.0), (88.047218, 501.0), (89.551109, 130.0), (90.440132, 138.0), (91.039299, 3888.0), (91.59761, 62.0), (92.290527, 98.0), (93.046677, 171.0), (93.070145, 5572.0), (93.525124, 76.0), (93.685646, 98.0), (94.076843, 395.0), (95.046448, 387.0), (95.085533, 12689.0), (95.137428, 120.0), (96.088333, 1039.0), (96.529388, 281.0), (97.028503, 23430.0), (97.063881, 914.0), (97.101814, 833.0), (97.208488, 110.0), (97.989883, 168.0), (98.034767, 768.0), (98.064575, 169.0), (98.212524, 82.0), (98.505852, 273.0), (98.546288, 222.0), (99.044395, 6313.0), (99.079109, 290.0), (100.043999, 268.0), (101.023384, 330.0), (101.060364, 168.0), (103.038734, 3785.0), (103.073006, 137.0), (103.238579, 91.0), (104.046387, 183.0), (104.445038, 145.0), (104.516792, 214.0), (104.993141, 226.0), (105.033401, 10933.0), (105.070023, 5394.0), (105.167557, 45.0), (105.660973, 189.0), (105.999725, 203.0), (106.038025, 998.0), (106.073448, 1060.0), (106.812981, 99.0), (107.040771, 140.0), (107.08609, 9121.0), (108.056053, 218.0), (108.089638, 872.0), (108.312126, 223.0), (108.557907, 256.0), (109.028603, 6964.0), (109.06501, 360.0), (109.10144, 14490.0), (109.332787, 260.0), (109.352951, 119.0), (110.034615, 535.0), (110.107063, 1245.0), (110.560768, 67.0), (111.044937, 163.0), (111.081284, 2904.0), (111.116341, 1035.0), (111.291176, 184.0), (112.086365, 488.0), (112.416962, 221.0), (113.024109, 179.0), (113.0784, 117.0), (113.09639, 403.0), (114.238434, 106.0), (114.475647, 146.0), (115.038834, 15324.0), (115.885193, 168.0), (116.044411, 412.0), (116.720551, 185.0), (117.06868, 904.0), (118.076111, 101.0), (118.689842, 72.0), (118.717201, 178.0), (119.021889, 177.0), (119.086029, 12498.0), (120.088608, 586.0), (120.839188, 147.0), (121.065781, 378.0), (121.102264, 13235.0), (121.324371, 224.0), (121.368629, 124.0), (121.628891, 56.0), (122.104408, 1434.0), (122.963005, 122.0), (123.005753, 88.0), (123.04332, 1705.0), (123.080681, 1149.0), (123.117462, 9177.0), (123.225204, 74.0), (123.438934, 122.0), (124.048431, 241.0), (124.085403, 87.0), (124.122086, 520.0), (125.02095, 130.0), (125.093819, 435.0), (125.990707, 171.0), (126.050735, 170.0), (126.101761, 152.0), (126.392296, 158.0), (126.627266, 88.0), (126.683449, 215.0), (127.013885, 357.0), (127.039017, 32778.0), (127.347038, 170.0), (127.580276, 84.0), (127.637505, 52.0), (128.040665, 1923.0), (128.060837, 484.0), (129.06514, 1238.0), (129.091354, 89.0), (129.130005, 103.0), (129.458466, 201.0), (130.046173, 113.0), (131.086197, 6669.0), (132.090256, 1440.0), (133.049973, 16244.0), (133.101456, 13548.0), (133.150772, 122.0), (133.418564, 170.0), (133.454529, 81.0), (133.70401, 232.0), (134.054657, 1628.0), (134.105042, 2184.0), (134.556976, 135.0), (134.965225, 158.0), (135.043823, 140.0), (135.080826, 682.0), (135.116745, 16094.0), (135.233505, 121.0), (135.262878, 213.0), (135.447021, 86.0), (135.756393, 235.0), (135.808838, 176.0), (136.096268, 351.0), (136.119598, 1581.0), (136.731018, 144.0), (137.027466, 74.0), (137.094559, 427.0), (137.132889, 4240.0), (137.887024, 75.0), (137.905426, 109.0), (138.140274, 181.0), (138.539841, 137.0), (139.040588, 148.0), (139.075668, 296.0), (139.112442, 288.0), (140.041687, 141.0), (140.112442, 156.0), (140.20166, 85.0), (141.067505, 583.0), (141.509338, 86.0), (141.526459, 167.0), (141.680008, 103.0), (142.053787, 125.0), (142.078964, 680.0), (142.46756, 165.0), (142.544449, 229.0), (142.685684, 94.0), (142.863251, 108.0), (142.992004, 95.0), (143.029968, 201.0), (143.084595, 4165.0), (143.447861, 167.0), (143.56601, 162.0), (143.594543, 93.0), (144.089478, 992.0), (144.223862, 196.0), (144.247208, 131.0), (144.341339, 127.0), (144.928909, 273.0), (145.008133, 122.0), (145.05014, 39700.0), (145.101593, 11919.0), (146.052185, 2347.0), (146.105316, 1530.0), (146.670151, 68.0), (146.789337, 88.0), (146.839767, 55.0), (147.044937, 283.0), (147.117203, 12959.0), (147.240128, 108.0), (147.411942, 89.0), (148.050247, 110.0), (148.080063, 72.0), (148.122299, 1158.0), (149.093002, 1156.0), (149.133209, 8177.0), (149.367844, 79.0), (149.548889, 227.0), (149.740524, 134.0), (150.135849, 1308.0), (150.422989, 227.0), (150.629715, 124.0), (150.952332, 69.0), (151.036972, 312.0), (151.112, 1226.0), (151.147202, 576.0), (151.395706, 199.0), (152.04509, 108.0), (152.148224, 240.0), (152.945404, 73.0), (153.126373, 144.0), (153.36293, 88.0), (154.121277, 165.0), (154.309814, 165.0), (154.655609, 208.0), (154.714218, 65.0), (155.064453, 119.0), (155.084961, 382.0), (156.095444, 1294.0), (156.233017, 60.0), (156.350327, 60.0), (156.73027, 134.0), (157.052155, 511.0), (157.102295, 15660.0), (157.152237, 120.0), (157.24205, 65.0), (157.371506, 55.0), (157.424011, 73.0), (158.105652, 2256.0), (158.417252, 96.0), (158.949951, 130.0), (159.117477, 14991.0), (160.122253, 2552.0), (160.831238, 82.0), (161.098053, 880.0), (161.132965, 13883.0), (161.172546, 163.0), (161.198044, 267.0), (161.263824, 79.0), (161.573059, 203.0), (162.11467, 286.0), (162.136627, 1549.0), (162.815216, 94.0), (163.020325, 173.0), (163.06041, 6218.0), (163.111877, 1528.0), (163.14888, 6886.0), (164.045563, 328.0), (164.064728, 452.0), (164.15358, 567.0), (164.292435, 145.0), (165.043625, 244.0), (165.106796, 126.0), (165.125412, 438.0), (165.206329, 140.0), (165.691101, 216.0), (165.768753, 59.0), (166.06691, 54.0), (166.13382, 179.0), (167.066269, 138.0), (167.531708, 188.0), (169.049225, 804.0), (169.078812, 223.0), (169.101395, 1574.0), (170.084808, 220.0), (170.112411, 1118.0), (170.906586, 295.0), (171.034302, 145.0), (171.082474, 225.0), (171.11705, 12290.0), (171.349182, 97.0), (171.605865, 54.0), (171.682983, 148.0), (171.812027, 118.0), (171.962387, 145.0), (172.122086, 1818.0), (172.552002, 80.0), (172.685333, 49.0), (172.772385, 85.0), (173.068192, 69.0), 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(528.365662, 313.0), (535.383118, 1461.0), (536.21228, 163.0), (536.381042, 791.0), (539.379822, 54.0), (541.311096, 107.0), (541.394104, 2292.0), (542.22644, 119.0), (542.399048, 713.0), (542.869385, 313.0), (543.388184, 676.0), (545.414429, 190.0), (548.030762, 145.0), (548.378906, 126.0), (550.765442, 149.0), (552.49469, 79.0), (553.248779, 101.0), (553.278137, 156.0), (553.396423, 4423.0), (554.344543, 124.0), (554.392944, 1142.0), (554.748291, 71.0), (555.411987, 257.0), (556.404358, 211.0), (557.749817, 124.0), (558.309448, 110.0), (559.386108, 138.0), (561.402649, 927.0), (562.353149, 174.0), (562.407043, 210.0), (562.743896, 92.0), (563.309387, 62.0), (565.012207, 49.0), (567.284668, 109.0), (570.341187, 169.0), (570.635559, 73.0), (571.401794, 3354.0), (572.402039, 951.0), (573.422607, 210.0), (573.616028, 131.0), (575.176086, 46.0), (575.325378, 127.0), (576.328247, 47.0), (579.4104, 310.0), (580.195801, 51.0), (580.396851, 252.0), (583.394897, 168.0), (584.404785, 117.0), (589.422302, 319.0), (589.468933, 124.0), (591.601074, 146.0), (592.4198, 75.0), (596.832397, 258.0), (601.406616, 79.0), (607.348755, 98.0), (608.365479, 81.0), (619.347046, 90.0), (621.361267, 473.0), (622.365479, 169.0), (623.396423, 212.0), (633.362549, 121.0), (634.869629, 155.0), (637.347778, 232.0), (639.191833, 152.0), (639.373901, 155.0), (639.754211, 142.0), (643.396912, 86.0), (645.368713, 54.0), (648.396973, 53.0), (654.456848, 62.0), (654.750366, 196.0), (654.85675, 68.0), (657.420227, 113.0), (659.394836, 286.0), (660.379578, 252.0), (667.450256, 137.0), (669.077393, 149.0), (671.424194, 328.0), (673.405029, 58.0), (673.644714, 282.0), (674.390198, 123.0), (675.42926, 124.0), (676.433289, 138.0), (679.446472, 71.0), (680.433838, 87.0), (685.428223, 430.0), (686.451721, 156.0), (688.036438, 247.0), (688.418335, 77.0), (689.430359, 5446.0), (689.763367, 62.0), (690.292358, 105.0), (690.352112, 163.0), (690.43866, 1631.0), (691.292725, 88.0), (691.436768, 437.0), (691.614197, 82.0), (692.448975, 119.0), (697.368225, 164.0), (697.422424, 134.0), (697.653809, 116.0), (698.430115, 229.0), (699.742554, 51.0), (703.321777, 170.0), (703.444641, 3617.0), (703.580017, 159.0), (704.273682, 161.0), (704.360779, 87.0), (704.447449, 1306.0), (704.529419, 140.0), (705.446472, 378.0), (706.358276, 239.0), (706.995239, 70.0), (707.425232, 51.0), (708.541321, 70.0), (710.930725, 53.0), (711.452881, 105.0), (713.975281, 72.0), (715.301086, 97.0), (715.360168, 858.0), (715.446411, 25554.0), (715.612488, 100.0), (716.047546, 94.0), (716.307434, 153.0), (716.451233, 9262.0), (716.610291, 51.0), (717.047424, 60.0), (717.205444, 132.0), (717.264404, 158.0), (717.463867, 1647.0), (717.865906, 88.0), (717.918945, 99.0), (718.266785, 83.0), (718.350464, 176.0), (718.44696, 70.0), (721.228577, 93.0), (721.448853, 51.0), (722.437805, 72.0), (726.938232, 46.0), (731.044006, 89.0), (731.95343, 69.0), (732.34375, 68.0), (732.489868, 89.0), (732.75116, 52.0), (732.957336, 153.0), (733.280457, 345.0), (733.323914, 237.0), (733.457886, 54157.0), (733.590576, 149.0), (733.913818, 105.0), (734.055115, 100.0), (734.326904, 401.0), (734.463013, 21554.0), (734.613464, 85.0), (734.73407, 140.0), (735.163574, 117.0), (735.267639, 234.0), (735.38269, 207.0), (735.461243, 3969.0), (736.32782, 90.0), (736.457825, 459.0), (736.858765, 68.0), (737.337402, 88.0), (738.422302, 89.0), (738.473206, 113.0), (739.976013, 75.0), (744.262268, 79.0), (745.219727, 53.0), (750.694092, 142.0), (751.3255, 65.0), (751.470947, 1521.0), (752.478455, 732.0), (753.19397, 69.0), (753.470886, 321.0), (777.201843, 87.0), (789.437683, 92.0), (795.00708, 64.0), (816.444397, 134.0), (837.499451, 183.0), (838.411865, 58.0), (838.456055, 69.0), (838.50293, 132.0), (855.348694, 101.0), (855.493713, 5891.0), (856.502991, 2536.0), (857.492737, 595.0), (861.13031, 97.0), (873.492432, 143.0), (874.474609, 249.0), (875.522705, 107.0), (895.310425, 73.0), (895.479919, 312.0), (896.490479, 97.0), (900.421143, 56.0), (915.796631, 74.0), (920.212708, 87.0), (1071.230103, 105.0), (1076.841675, 127.0), (1155.34314, 138.0), (1158.29248, 182.0), (1195.384399, 66.0), (1335.500122, 100.0), (1434.291748, 241.0), (1636.070557, 200.0), (1638.506104, 306.0), (1687.945923, 163.0), (1691.991943, 202.0), (1711.286377, 140.0), (1716.031616, 120.0), (1743.640625, 153.0), (1747.091553, 144.0), (1774.62561, 176.0), (1784.682739, 190.0), (1789.645508, 120.0), (1908.995361, 204.0), (1910.545898, 130.0), (1940.803467, 175.0), (1959.032104, 182.0), (1993.986572, 83.0)]"
1280,CCMSLIB00000077068,3087,CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2,[M + H]+,Unknown (LCMS),P,,,285.16095,"[(45.259056, 228.0), (51.139999, 156.0), (54.004303, 200.0), (58.458504, 176.0), (58.709862, 204.0), (63.046501, 164.0), (64.076309, 212.0), (65.101616, 184.0), (65.87957, 204.0), (66.348892, 264.0), (66.532211, 168.0), (66.745049, 188.0), (70.828468, 156.0), (71.303299, 144.0), (73.00914, 212.0), (76.434341, 180.0), (79.312897, 144.0), (81.995758, 180.0), (82.01223, 120.0), (83.494804, 140.0), (89.732338, 188.0), (91.052612, 244.0), (92.049896, 424.0), (93.057861, 1696.0), (93.294502, 140.0), (94.061432, 328.0), (94.094208, 176.0), (94.827141, 168.0), (97.792053, 144.0), (99.210327, 144.0), (103.054535, 1672.0), (104.060089, 384.0), (104.144989, 144.0), (105.043648, 180.0), (106.063225, 344.0), (106.249603, 156.0), (107.060402, 3404.0), (107.224258, 152.0), (108.044014, 160.0), (108.06736, 1320.0), (109.05172, 124.0), (109.073303, 340.0), (109.349205, 176.0), (110.083031, 164.0), (113.697716, 144.0), (114.350174, 164.0), (115.209496, 200.0), (116.108482, 160.0), (117.067223, 160.0), (118.041824, 280.0), (118.066956, 452.0), (119.006561, 180.0), (119.06366, 204.0), (119.083588, 168.0), (120.068741, 304.0), (121.064819, 1364.0), (123.802376, 172.0), (127.789116, 304.0), (127.852119, 152.0), (130.739822, 164.0), (130.894623, 180.0), (131.050018, 292.0), (134.048126, 440.0), (134.094299, 312.0), (134.667221, 168.0), (134.983826, 184.0), (135.053558, 132.0), (135.092117, 8200.0), (136.063538, 220.0), (136.097427, 1468.0), (137.106583, 3356.0), (138.111557, 440.0), (138.467636, 200.0), (139.07254, 180.0), (139.51651, 180.0), (140.38533, 168.0), (141.065308, 264.0), (142.074112, 188.0), (144.327194, 152.0), (146.096024, 624.0), (147.053177, 292.0), (147.111954, 140.0), (148.745712, 140.0), (149.071167, 164.0), (150.110596, 180.0), (152.065277, 140.0), (152.335373, 148.0), (154.082016, 140.0), (155.059418, 140.0), (155.081726, 156.0), (156.721878, 144.0), (156.831528, 164.0), (158.045212, 160.0), (158.325577, 156.0), (158.440796, 220.0), (159.555084, 144.0), (161.077179, 192.0), (162.087997, 272.0), (163.095673, 948.0), (164.091858, 256.0), (165.069901, 168.0), (165.812363, 208.0), (167.083405, 152.0), (167.296997, 140.0), (168.080566, 304.0), (169.090652, 348.0), (172.093369, 144.0), (172.527054, 152.0), (172.812119, 176.0), (174.099167, 208.0), (175.087112, 156.0), (176.093994, 572.0), (176.317383, 244.0), (177.068726, 196.0), (177.73941, 176.0), (178.095154, 180.0), (179.090027, 196.0), (181.083755, 172.0), (182.096619, 2068.0), (182.76825, 164.0), (183.101379, 272.0), (184.113586, 340.0), (184.781036, 200.0), (185.528503, 184.0), (186.250305, 144.0), (188.108505, 280.0), (189.108368, 188.0), (194.094116, 492.0), (195.103226, 636.0), (196.076279, 156.0), (196.112183, 824.0), (197.017319, 144.0), (197.114105, 852.0), (198.037537, 156.0), (198.089035, 280.0), (198.113159, 164.0), (199.59787, 164.0), (200.107635, 160.0), (200.941376, 176.0), (206.097534, 144.0), (206.394791, 176.0), (206.969925, 224.0), (209.103256, 192.0), (209.180557, 272.0), (209.243881, 184.0), (210.095047, 292.0), (210.119431, 204.0), (211.082733, 128.0), (212.103699, 172.0), (212.715851, 184.0), (213.110474, 172.0), (214.40863, 160.0), (216.99556, 180.0), (218.602249, 200.0), (220.7202, 212.0), (221.107727, 200.0), (222.096008, 156.0), (222.134109, 108.0), (225.105972, 136.0), (225.136017, 140.0), (226.110001, 1712.0), (227.118286, 1380.0), (227.202225, 236.0), (227.351334, 164.0), (228.12796, 148.0), (228.162323, 160.0), (228.285599, 164.0), (229.117401, 152.0), (232.169174, 200.0), (237.132523, 188.0), (238.113846, 612.0), (239.115067, 384.0), (239.15332, 680.0), (240.119522, 136.0), (240.259735, 156.0), (241.136673, 148.0), (241.98735, 152.0), (246.988678, 108.0), (249.500137, 148.0), (250.355972, 160.0), (252.558914, 192.0), (254.994995, 240.0), (255.149796, 10916.0), (255.284073, 132.0), (255.459167, 164.0), (256.121674, 296.0), (256.152954, 2748.0), (257.126434, 460.0), (257.151978, 492.0), (260.004395, 128.0), (260.672852, 144.0), (261.068268, 160.0), (261.608795, 232.0), (267.149048, 2552.0), (267.624176, 184.0), (268.154327, 128.0), (269.169708, 152.0), (271.290833, 168.0), (278.862061, 216.0), (282.442535, 132.0), (284.323883, 164.0), (284.458557, 212.0), (284.619507, 148.0), (284.668427, 164.0), (284.700165, 124.0), (284.750793, 228.0), (284.847565, 144.0), (284.943665, 152.0), (284.976227, 176.0), (285.012024, 204.0), (285.077454, 280.0), (285.124939, 340.0), (285.16095, 107320.0), (285.276581, 344.0), (285.483795, 304.0), (285.522583, 148.0), (285.581055, 144.0), (285.713104, 484.0), (285.769379, 268.0), (285.843323, 100.0), (285.876892, 124.0), (285.972504, 120.0), (286.008423, 132.0), (286.123871, 220.0), (286.16333, 17172.0), (286.271698, 284.0), (286.513733, 172.0), (286.55481, 112.0), (286.59433, 116.0), (286.642731, 144.0), (286.81897, 260.0), (287.166962, 2868.0), (287.502258, 224.0), (287.772949, 140.0), (287.908875, 112.0), (287.952911, 164.0), (288.010681, 140.0), (288.078827, 112.0), (288.169373, 252.0), (288.199554, 172.0), (288.228394, 268.0), (288.29071, 116.0), (288.69577, 116.0), (289.316162, 104.0), (290.002228, 156.0), (1207.865112, 172.0), (1257.821655, 176.0), (1279.264893, 196.0), (1349.985962, 148.0), (1362.167114, 172.0), (1369.345825, 236.0), (1383.153076, 196.0), (1401.787109, 164.0), (1416.587891, 192.0), (1454.343384, 172.0), (1496.60437, 208.0), (1518.047119, 232.0), (1666.2854, 236.0), (1720.965332, 140.0), (1856.832764, 168.0), (1924.872314, 140.0), (1945.508789, 144.0), (1957.263794, 144.0), (1958.197266, 176.0), (1965.064087, 148.0), (1987.662109, 148.0), (1988.345459, 184.0), (2002.543823, 196.0)]"
1287,CCMSLIB00000080248,3094,CCN(CC)C(=O)CC1=CC=CC=C1,[M + H]+,Unknown (LCMS),P,,,192.138733,"[(95.083794, 216.0), (95.694176, 120.0), (95.916267, 88.0), (97.167862, 52.0), (99.617897, 208.0), (100.076569, 808.0), (101.081352, 164.0), (101.696609, 48.0), (102.046158, 148.0), (102.188957, 124.0), (103.053497, 224.0), (103.163071, 252.0), (104.056511, 344.0), (105.037415, 112.0), (105.070061, 204.0), (106.507141, 172.0), (107.065384, 172.0), (108.121552, 176.0), (111.097115, 160.0), (115.052628, 160.0), (117.054985, 672.0), (118.045746, 200.0), (118.065033, 756.0), (119.085854, 344.0), (120.041435, 92.0), (120.253052, 112.0), (120.692154, 180.0), (121.035698, 160.0), (127.174896, 92.0), (128.39209, 84.0), (134.05986, 168.0), (134.092133, 188.0), (135.863403, 168.0), (146.094894, 196.0), (147.51001, 76.0), (149.073318, 88.0), (157.350296, 76.0), (160.118683, 128.0), (160.72876, 48.0), (162.997604, 160.0), (163.101807, 168.0), (163.30777, 220.0), (164.108444, 448.0), (166.104752, 364.0), (176.111633, 92.0), (191.108994, 44.0), (192.081497, 240.0), (192.138733, 3696.0), (192.171753, 208.0), (192.531403, 56.0), (193.142838, 576.0), (193.510284, 92.0), (193.945221, 64.0), (194.591583, 88.0), (195.700958, 64.0), (196.888885, 60.0), (202.069611, 224.0), (391.905212, 40.0), (453.418121, 80.0), (457.610779, 44.0), (672.434998, 184.0), (730.976196, 116.0), (752.364258, 140.0), (760.048645, 88.0), (761.646179, 40.0), (765.953186, 176.0), (778.108337, 176.0), (783.764893, 152.0), (796.144287, 164.0), (797.998596, 252.0), (806.313171, 204.0), (819.871399, 172.0), (822.654785, 124.0), (837.909729, 204.0), (840.89093, 196.0), (861.142456, 136.0), (862.591553, 212.0), (866.641357, 200.0), (871.282227, 100.0), (875.052063, 240.0), (888.865417, 156.0), (892.792053, 76.0), (897.222046, 188.0), (914.04834, 28.0), (916.202087, 224.0), (916.822693, 132.0), (918.49884, 168.0), (921.601868, 184.0), (922.50238, 268.0), (923.088806, 144.0), (933.987305, 144.0), (936.446289, 148.0), (936.543762, 112.0), (954.641174, 152.0), (955.680725, 168.0), (958.580933, 160.0), (959.764465, 212.0), (966.744629, 204.0), (979.864807, 152.0), (987.49292, 212.0), (996.595215, 184.0), (1004.306946, 164.0), (1007.084106, 40.0), (1010.01062, 124.0), (1021.428284, 188.0), (1023.299255, 184.0), (1026.312988, 156.0), (1035.239746, 172.0), (1044.790527, 180.0), (1046.856689, 240.0), (1049.085938, 204.0), (1049.930664, 192.0), (1050.943359, 192.0), (1055.13501, 152.0), (1056.292603, 140.0), (1060.170898, 168.0), (1063.770508, 132.0), (1064.043213, 116.0), (1065.082275, 224.0), (1067.857666, 120.0), (1068.547119, 172.0), (1070.493286, 284.0), (1070.916626, 64.0), (1074.501953, 268.0), (1075.872437, 40.0), (1077.113159, 196.0), (1078.733765, 184.0), (1080.604126, 84.0), (1090.072998, 180.0), (1095.118286, 136.0), (1096.996216, 208.0), (1100.010742, 224.0), (1106.721069, 180.0), (1107.601929, 172.0), (1108.893921, 164.0), (1113.956665, 188.0), (1121.175781, 152.0), (1126.233032, 180.0), 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(263.507935, 152.0), (263.558197, 216.0), (263.605042, 160.0), (263.706482, 400.0), (263.732758, 296.0), (263.775757, 164.0), (263.839355, 132.0), (263.876099, 176.0), (263.898254, 360.0), (263.922791, 164.0), (263.954559, 124.0), (263.996918, 276.0), (264.029327, 348.0), (264.076111, 448.0), (264.139252, 580.0), (264.178711, 222884.0), (264.258057, 140.0), (264.289246, 244.0), (264.351196, 108.0), (264.390839, 136.0), (264.441376, 260.0), (264.473114, 428.0), (264.496704, 204.0), (264.541016, 184.0), (264.586609, 156.0), (264.623291, 264.0), (264.66452, 120.0), (264.709198, 6704.0), (264.75174, 328.0), (264.786621, 420.0), (264.921692, 180.0), (264.94342, 168.0), (265.063293, 148.0), (265.17981, 54104.0), (265.300751, 156.0), (265.340363, 116.0), (265.404694, 124.0), (265.537933, 156.0), (265.598633, 116.0), (265.683014, 164.0), (265.716248, 132.0), (265.967865, 176.0), (266.044891, 148.0), (266.181976, 4484.0), (266.26712, 108.0), (266.389374, 104.0), (266.489929, 132.0), (266.614136, 148.0), (266.709961, 260.0), (266.823822, 120.0), (266.874329, 112.0), (266.995758, 144.0), (267.058441, 212.0), (267.118134, 312.0), (267.180969, 472.0), (267.261322, 112.0), (267.365723, 200.0), (267.458435, 116.0), (267.677521, 100.0), (267.872345, 112.0), (268.16217, 176.0), (274.227356, 100.0), (275.94577, 148.0), (276.416718, 96.0), (277.102814, 108.0), (285.240417, 140.0), (291.051331, 172.0), (333.253174, 152.0), (356.103088, 172.0), (455.482513, 180.0), (784.543823, 96.0), (887.261536, 148.0), (917.464905, 144.0), (937.802063, 140.0), (956.81012, 164.0), (959.169495, 168.0), (972.101746, 180.0), (1019.663513, 160.0), (1058.249756, 228.0), (1061.042114, 188.0), (1065.175903, 156.0), (1075.339844, 172.0), (1091.567017, 156.0), (1095.608276, 248.0), (1100.079346, 204.0), (1118.454224, 228.0), (1121.924805, 148.0), (1161.079712, 172.0), (1205.911865, 172.0), (1241.789917, 164.0), (1244.786499, 236.0), (1271.279785, 200.0), (1285.647827, 148.0), (1300.685059, 148.0), (1301.474731, 152.0), (1302.767456, 212.0), (1312.087036, 180.0), (1319.306274, 164.0), (1327.538696, 188.0), (1329.395752, 180.0), (1345.014404, 152.0), (1348.125732, 184.0), (1349.28064, 164.0), (1352.945801, 168.0), (1363.883179, 192.0), (1367.840454, 200.0), (1382.653809, 144.0), (1384.371338, 180.0), (1422.763794, 156.0), (1424.701294, 288.0), (1429.844482, 196.0), (1435.652832, 140.0), (1446.237549, 160.0), (1452.205933, 160.0), (1463.302612, 276.0), (1466.967041, 144.0), (1468.278442, 148.0), (1490.155762, 144.0), (1492.084717, 144.0), (1502.628174, 184.0), (1513.332642, 144.0), (1522.490479, 264.0), (1525.473999, 160.0), (1527.417969, 168.0), (1535.338989, 164.0), (1538.475708, 184.0), (1541.974976, 192.0), (1555.085815, 160.0), (1555.172241, 168.0), (1560.175903, 172.0), (1560.559692, 128.0), (1572.456055, 184.0), (1576.15979, 168.0), (1592.582397, 172.0), (1605.826416, 152.0), (1615.547485, 164.0), (1617.339966, 172.0), (1626.525757, 220.0), (1632.109253, 156.0), (1633.854492, 180.0), (1636.905029, 156.0), (1637.39624, 140.0), (1640.788574, 156.0), (1643.530884, 140.0), (1645.621338, 192.0), (1649.725342, 188.0), (1651.852173, 152.0), (1652.491211, 192.0), (1653.000977, 160.0), (1654.741211, 188.0), (1659.043091, 188.0), (1663.391113, 144.0), (1664.146118, 228.0), (1664.665894, 168.0), (1665.624146, 152.0), (1668.761108, 204.0), (1680.864746, 192.0), (1689.378174, 184.0), (1701.104736, 164.0), (1707.447876, 148.0), (1719.509277, 160.0), (1721.201538, 212.0), (1721.423706, 168.0), (1722.316406, 144.0), (1726.498535, 180.0), (1727.797119, 184.0), (1732.18457, 212.0), (1733.14563, 152.0), (1740.286987, 188.0), (1752.263672, 156.0), (1754.147095, 164.0), (1760.254272, 160.0), (1762.835449, 144.0), (1762.902344, 156.0), (1769.016235, 204.0), (1769.141846, 152.0), (1769.811646, 180.0), (1776.15564, 152.0), (1780.133789, 180.0), (1782.28418, 148.0), (1797.803467, 164.0), (1799.930786, 148.0), (1810.535034, 184.0), (1812.890137, 160.0), (1813.322388, 144.0), (1814.432739, 204.0), (1819.090088, 152.0), (1823.957397, 200.0), (1825.887451, 188.0), (1827.23999, 276.0), (1829.929443, 148.0), (1830.32959, 200.0), (1830.499878, 176.0), (1835.203369, 148.0), (1836.380127, 144.0), (1838.700806, 212.0), (1840.723999, 172.0), (1844.064331, 192.0), (1847.116821, 192.0), (1851.053711, 160.0), (1852.141357, 140.0), (1853.152222, 208.0), (1859.612183, 128.0), (1860.819824, 232.0), (1870.861328, 176.0), (1871.110962, 216.0), (1873.513672, 192.0), (1879.229736, 176.0), (1879.343994, 156.0), (1883.286987, 160.0), (1883.727539, 196.0), (1889.554199, 148.0), (1892.912476, 208.0), (1894.263672, 292.0), (1895.233887, 196.0), (1897.036621, 200.0), (1900.929199, 164.0), (1903.10083, 148.0), (1905.333008, 224.0), (1908.114014, 152.0), (1909.009644, 144.0), (1912.916138, 184.0), (1916.478149, 200.0), (1926.174438, 168.0), (1926.415039, 176.0), (1928.660767, 160.0), (1928.975464, 220.0), (1935.808594, 404.0), (1945.769165, 144.0), (1949.071533, 156.0), (1950.082153, 144.0), (1953.078003, 180.0), (1957.383911, 144.0), (1958.343872, 204.0), (1960.0, 144.0), (1962.22998, 204.0), (1964.72583, 172.0), (1965.396362, 240.0), (1967.05249, 160.0), (1968.556396, 144.0), (1975.229248, 152.0), (1977.538574, 260.0), (1977.93689, 144.0), (1981.053833, 148.0), (1982.453735, 140.0), (1984.049194, 160.0), (1986.922607, 164.0), (1991.831665, 152.0), (1992.311401, 200.0), (1997.662964, 156.0), (1999.362427, 192.0), (2000.314819, 156.0), (2001.39209, 140.0), (2002.843628, 172.0), (2003.146484, 168.0)]"
1353,CCMSLIB00000847595,3156,CCC(CC1CCC(O1)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,415.2690300080905,"[(70.066887, 181.0), (71.031403, 134.0), (71.048752, 1283.0), (77.418449, 123.0), (78.994644, 38.0), (79.05323, 10218.0), (80.058655, 641.0), (81.069328, 19239.0), (81.120392, 181.0), (81.199257, 196.0), (82.051918, 46.0), (82.071335, 1558.0), (82.375214, 69.0), (83.012939, 257.0), (83.023712, 254.0), (83.048615, 4000.0), (83.084885, 1657.0), (83.863075, 106.0), (84.107475, 96.0), (84.23497, 136.0), (85.04879, 227.0), (85.064636, 1928.0), (85.575699, 139.0), (87.043282, 268.0), (88.787102, 54.0), (91.053833, 1295.0), (91.246498, 58.0), (91.462578, 59.0), (92.057991, 155.0), (92.867737, 252.0), (93.030495, 220.0), (93.069397, 5375.0), (93.113831, 74.0), (93.182549, 62.0), (93.41272, 149.0), (94.07856, 257.0), (95.046532, 405.0), (95.085175, 1465.0), (96.087425, 60.0), (97.065239, 4303.0), (97.101082, 18881.0), (97.184196, 81.0), (97.532188, 59.0), (98.032463, 145.0), (98.067337, 69.0), (98.105301, 705.0), (99.040001, 196.0), (99.082359, 165.0), (100.208328, 238.0), (100.709862, 111.0), (101.061539, 171.0), (103.433533, 272.0), (105.045601, 818.0), (105.070038, 2899.0), (106.113602, 144.0), (106.779343, 77.0), (106.986931, 78.0), (107.046883, 184.0), (107.085289, 28842.0), (108.087669, 1330.0), (108.193535, 125.0), (109.063324, 815.0), (109.100876, 450.0), (109.74704, 50.0), (111.079216, 478.0), (112.08461, 198.0), (112.749458, 189.0), (112.902672, 60.0), (113.061264, 153.0), (113.093697, 157.0), (114.269096, 76.0), (114.287605, 185.0), (115.070778, 184.0), (115.665672, 227.0), (119.063011, 565.0), (119.083252, 243.0), (120.093445, 346.0), (120.146767, 68.0), (121.065262, 890.0), (121.100677, 4182.0), (122.999435, 98.0), (123.081146, 462.0), (124.085533, 141.0), (124.715103, 200.0), (124.8405, 132.0), (125.032806, 212.0), (125.059441, 11493.0), (125.095894, 59488.0), (125.154579, 86.0), (125.193504, 176.0), (125.206184, 177.0), (125.250397, 66.0), (125.284065, 50.0), (125.380402, 101.0), (125.742676, 62.0), (126.063148, 449.0), (126.099419, 4247.0), (126.88047, 113.0), (126.97094, 49.0), (127.101059, 339.0), (130.081436, 101.0), (130.770996, 306.0), (134.070084, 137.0), (135.116455, 8786.0), (135.201828, 108.0), (136.120972, 832.0), (137.096481, 2710.0), (138.100067, 137.0), (139.076965, 858.0), (139.111816, 8860.0), (140.114395, 568.0), (143.027481, 120.0), (143.069504, 10433.0), (143.10611, 1437.0), (143.429413, 50.0), (144.071304, 876.0), (144.113602, 256.0), (145.100067, 984.0), (146.099121, 229.0), (148.093063, 454.0), (153.126144, 1849.0), (154.130203, 295.0), (163.087311, 249.0), (163.112579, 5503.0), (163.232025, 87.0), (165.546127, 66.0), (166.775818, 36.0), (167.107742, 432.0), (180.106308, 93.0), (180.2892, 143.0), (181.12207, 53193.0), (181.172333, 226.0), (181.276764, 105.0), (181.317245, 150.0), (181.382172, 50.0), (181.404617, 59.0), (181.451752, 100.0), (181.52417, 35.0), (181.660934, 82.0), (181.718399, 87.0), (182.016388, 185.0), (182.125381, 4009.0), (182.170212, 80.0), (182.200058, 48.0), (183.133026, 131.0), (183.461472, 124.0), (183.489151, 104.0), (194.760788, 82.0), (195.13472, 425.0), (196.810654, 190.0), (197.117371, 207.0), (199.050995, 246.0), (199.132904, 25575.0), (200.135315, 1611.0), (201.511963, 180.0), (201.551331, 138.0), (217.144058, 5051.0), (218.11879, 172.0), (218.146576, 392.0), (240.143143, 206.0), (397.243958, 85.0), (603.067444, 136.0), (1410.043945, 202.0), (1582.595459, 316.0), (1637.510742, 312.0), (1637.746094, 39.0), (1759.873901, 243.0), (1780.493774, 237.0), (1811.614624, 131.0), (1818.380859, 281.0), (1910.73645, 206.0), (1917.201294, 68.0), (1935.063354, 193.0), (1942.855103, 138.0), (1992.979736, 286.0), (1995.534912, 215.0)]"
1392,CCMSLIB00000086025,3190,CCCCCCCCC=CCCCCCCCC(=O)NCCC1=CC(=C(C=C1)O)O,[M + H]+,Unknown (LCMS),P,,,418.33157068809055,"[(44.952526, 108.0), (44.984558, 164.0), (45.011223, 136.0), (45.034523, 204.0), (45.071918, 240.0), (45.095871, 368.0), (45.172974, 160.0), (45.258766, 192.0), (45.288086, 88.0), (45.297462, 200.0), (45.314877, 184.0), (45.353741, 152.0), (45.381893, 148.0), (45.42749, 156.0), (45.534866, 224.0), (45.555283, 140.0), (45.6007, 160.0), (45.66927, 292.0), (45.681374, 196.0), (45.708282, 108.0), (45.744617, 168.0), (45.762119, 192.0), (45.832157, 324.0), (45.869892, 196.0), (45.903599, 68.0), (45.938663, 140.0), (45.974087, 188.0), (46.02639, 48.0), (46.042595, 184.0), (46.062851, 144.0), (46.157455, 156.0), (46.192009, 180.0), (46.226444, 128.0), (46.321213, 128.0), (46.33205, 112.0), (46.3456, 168.0), (46.422863, 184.0), (46.444759, 192.0), (46.471306, 168.0), (46.521908, 140.0), (46.553135, 140.0), (46.639923, 268.0), (46.678654, 216.0), (46.698547, 128.0), (46.710789, 148.0), (46.728027, 360.0), (46.759773, 132.0), (46.834656, 220.0), (46.874161, 168.0), (46.897331, 160.0), (46.906872, 60.0), (46.921898, 180.0), (46.94759, 208.0), (47.01189, 184.0), (47.062393, 128.0), (47.127953, 148.0), (47.140251, 116.0), (47.170319, 228.0), (47.230804, 144.0), (47.259212, 148.0), (47.278366, 60.0), (47.37558, 96.0), (47.397503, 156.0), (47.412575, 164.0), (47.423538, 188.0), (47.446842, 152.0), (47.474419, 144.0), (47.511299, 140.0), (47.5354, 188.0), (47.553833, 228.0), (47.567562, 164.0), (47.590897, 140.0), (47.662323, 152.0), (47.715923, 148.0), (47.7393, 96.0), (47.766804, 252.0), (47.843868, 212.0), (47.864517, 96.0), (47.896194, 64.0), (47.936146, 180.0), (47.950436, 260.0), (47.995419, 196.0), (48.083702, 140.0), (48.127876, 136.0), (48.185886, 120.0), (48.324139, 220.0), (48.360424, 164.0), (48.374771, 136.0), (48.389187, 176.0), (48.401649, 140.0), (48.479893, 140.0), (48.504169, 112.0), (48.515259, 140.0), (48.541039, 188.0), (48.572113, 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80.0), (1485.724365, 208.0), (1485.923828, 152.0), (1486.292114, 152.0), (1486.368896, 216.0), (1486.683472, 148.0), (1487.688965, 148.0), (1488.095825, 80.0), (1488.226318, 204.0), (1488.487427, 40.0), (1488.640991, 204.0), (1488.786865, 204.0), (1488.971191, 40.0), (1489.2323, 72.0), (1489.385986, 40.0), (1489.462769, 64.0), (1489.52417, 152.0), (1490.054199, 192.0), (1490.296387, 208.0), (1490.392334, 84.0), (1490.645874, 148.0), (1490.937866, 220.0), (1491.091553, 180.0), (1491.191528, 128.0), (1491.283691, 160.0), (1491.399048, 196.0), (1491.460449, 136.0), (1491.69104, 108.0), (1491.814087, 172.0), (1492.050049, 184.0), (1492.252319, 172.0), (1492.313843, 96.0), (1492.398315, 176.0), (1492.513672, 152.0), (1492.605957, 176.0), (1492.828979, 208.0), (1493.436523, 140.0), (1493.86731, 176.0), (1493.967285, 80.0), (1494.074951, 160.0), (1495.044434, 180.0), (1495.118042, 172.0), (1496.075806, 204.0), (1496.206665, 148.0), (1496.522339, 224.0), (1496.93042, 128.0), (1496.992065, 128.0), (1497.18457, 52.0), (1497.638916, 196.0), (1498.124268, 44.0), (1498.415405, 216.0), (1498.555664, 140.0), (1498.82666, 160.0), (1499.07959, 168.0), (1499.171997, 176.0), (1499.264526, 184.0), (1499.541992, 152.0), (1499.910645, 220.0), (1500.428467, 192.0), (1500.621094, 176.0), (1500.698242, 140.0), (1501.045166, 140.0), (1501.46167, 240.0), (1502.171265, 188.0), (1502.317749, 244.0), (1502.387207, 160.0), (1503.058472, 164.0), (1504.084839, 196.0), (1504.524902, 116.0), (1504.856812, 80.0)]"
1426,CCMSLIB00000085544,3221,CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N,[M + H]+,Q-ToF (LCMS),P,,,325.1618795720905,"[(46.876228, 228.0), (52.707653, 188.0), (53.107212, 52.0), (54.552826, 164.0), (55.965729, 192.0), (62.02504, 204.0), (65.618088, 164.0), (66.593864, 108.0), (69.491371, 76.0), (76.402832, 144.0), (84.499588, 36.0), (85.759308, 152.0), (87.184387, 196.0), (88.226311, 240.0), (94.037605, 140.0), (95.901512, 56.0), (96.448021, 152.0), (96.964729, 48.0), (96.994133, 164.0), (97.064705, 160.0), (98.100822, 256.0), (98.533012, 116.0), (105.654907, 240.0), (108.055809, 216.0), (109.055313, 180.0), (110.03669, 168.0), (110.053162, 188.0), (111.084908, 132.0), (112.292244, 96.0), (113.719627, 180.0), (114.058083, 76.0), (116.698273, 132.0), (119.309959, 184.0), (121.097076, 168.0), (122.034088, 352.0), (134.043365, 336.0), (134.110199, 52.0), (134.874191, 128.0), (135.029922, 1736.0), (135.156326, 64.0), (135.904724, 84.0), (136.031921, 320.0), (136.890289, 100.0), (136.962479, 60.0), (137.813965, 112.0), (138.031342, 160.0), (138.87207, 68.0), (140.205109, 204.0), (141.966309, 124.0), (144.103821, 152.0), (146.119904, 176.0), (151.90213, 116.0), (152.057266, 2820.0), (152.120529, 40.0), (152.356277, 36.0), (152.855377, 44.0), (153.041336, 356.0), (153.40213, 72.0), (153.888138, 100.0), (153.96962, 48.0), (154.047043, 196.0), (154.28096, 112.0), (156.10527, 244.0), (156.939941, 136.0), (164.054031, 484.0), (218.93576, 160.0), (219.85257, 156.0), (226.084503, 212.0), (234.950012, 116.0), (244.110397, 184.0), (256.905029, 160.0), (265.950531, 156.0), (289.074677, 176.0), (301.391968, 180.0), (311.19696, 104.0), (323.213043, 40.0), (338.793121, 56.0), (364.108704, 100.0), (670.279785, 272.0), (987.882141, 72.0), (1218.971924, 92.0), (1281.779053, 52.0), (1409.248169, 152.0), (1410.032715, 132.0), (1440.863647, 140.0), (1447.708862, 208.0), (1462.56665, 188.0), (1493.09436, 208.0), (1498.605957, 140.0)]"
1434,CCMSLIB00000853267,160,CC1CCC(C2C1C3(C(C(=CCCC(=CC4(C=C(C(CC45C(=O)C(=C3O)C(=O)O5)C)C(=O)O)C)C)C)C(=C2)C)C)OC6C(C(C(C(O6)C)NC(=O)C7=C(C=C(C=C7C)OC)O)(C)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,888.4528675920905,"[(70.030159, 182.0), (70.068817, 243.0), (70.100136, 120.0), (70.261284, 228.0), (70.348419, 132.0), (70.552399, 235.0), (70.659882, 238.0), (70.685326, 125.0), (70.877045, 160.0), (71.068726, 134.0), (71.301964, 185.0), (71.358421, 74.0), (71.421234, 203.0), (72.04187, 657.0), (72.083618, 196.0), (72.3582, 287.0), (72.580383, 322.0), (72.882278, 177.0), (73.364059, 118.0), (73.374725, 180.0), (73.958534, 177.0), (73.980385, 116.0), (74.058151, 1733.0), (74.216873, 177.0), (74.253555, 227.0), (74.76207, 74.0), (75.015671, 92.0), (75.048759, 227.0), (75.631821, 309.0), (76.009979, 162.0), (76.0634, 128.0), (76.687958, 242.0), (77.036469, 946.0), (77.211792, 245.0), (77.423988, 107.0), (77.633141, 288.0), (77.734818, 152.0), (77.776512, 131.0), (77.957085, 256.0), (78.037979, 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(1927.225342, 50.0), (1931.395508, 164.0), (1933.344116, 165.0), (1937.962891, 133.0), (1940.266846, 194.0), (1942.797607, 166.0), (1944.189453, 208.0), (1945.322021, 177.0), (1947.026978, 60.0), (1955.620605, 116.0), (1956.392456, 69.0), (1960.145752, 129.0), (1963.178223, 44.0), (1969.045044, 140.0), (1983.370239, 168.0), (1990.056152, 184.0), (1999.296143, 38.0), (2003.141846, 209.0)]"
1506,CCMSLIB00001058861,3290,CC(C)(C)C(C(CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,[M + H]+,Orbitrap (LCMS),P,,,328.0977940400905,"[(70.040344, 8567382.0), (71.149063, 38018.476562), (76.460571, 31175.59375), (78.171051, 34863.320312), (78.486351, 35237.15625), (84.055969, 57602.738281), (87.080704, 142442.828125), (87.555901, 29128.425781), (89.038734, 53055.65625), (93.399269, 34385.632812), (93.511322, 164226.0625), (94.011871, 30552.736328), (95.182365, 28647.898438), (96.001266, 30582.681641), (96.296593, 29936.318359), (97.578735, 29167.789062), (102.833618, 31510.556641), (107.677956, 39533.238281), (113.302322, 34624.316406), (121.970222, 34012.59375), (122.994644, 50782.148438), (122.999825, 336700.40625), (133.411911, 41192.980469), (153.010651, 44987.863281), (158.92157, 60700.632812), (158.924423, 70215.585938), (158.976715, 92111560.0), (159.030426, 62886.75), (165.244141, 37513.292969), (169.005386, 55939.628906), (169.277679, 37033.246094), (172.955856, 1478831.625), (172.992035, 61530.878906), (186.971512, 3399555.0), (188.987076, 52649.003906), (190.966583, 1438960.375), (191.29866, 63315.679688), (199.008026, 65694.25), (201.023041, 60621.679688), (204.982513, 11080664.0), (207.266647, 36533.902344), (212.580231, 40642.097656), (213.616653, 34614.820312), (213.980637, 34986.703125), (216.982498, 450328.9375), (220.027695, 75138.015625), (222.992874, 213354.5625), (239.068619, 47725.054688), (245.013245, 1420297.125), (245.661087, 34171.195312), (248.157059, 47071.085938), (253.790009, 36824.09375), (256.0047, 223301.6875), (259.028687, 2582336.0), (302.96579, 34653.167969), (311.246185, 35288.523438), (324.940643, 33902.511719), (328.061768, 51629212.0), (328.098206, 1117038.25), (332.755737, 35536.878906), (351.221252, 41533.964844), (354.01297, 34492.054688)]"
1609,CCMSLIB00000855543,3376,CC1(CCCC2(C1C(C=C3C2COC3=O)O)C)CO,[M + H]+,Bruker Q-ToF (LCMS),P,,,267.15908563609054,"[(70.891106, 199.0), (72.504036, 91.0), (74.307976, 163.0), (77.038307, 450.0), (79.024048, 232.0), (79.05365, 4625.0), (79.136528, 233.0), (81.032555, 873.0), (81.069366, 5675.0), (81.225784, 237.0), (81.29969, 118.0), (82.075279, 348.0), (83.083527, 454.0), (84.087402, 125.0), (85.029877, 223.0), (85.380829, 182.0), (85.974365, 141.0), (88.645645, 182.0), (91.054314, 8426.0), (92.060715, 552.0), (93.03215, 324.0), (93.070152, 7381.0), (93.252701, 281.0), (94.072517, 443.0), (95.049225, 2649.0), (95.085503, 9688.0), (95.230675, 243.0), (96.090317, 484.0), (96.867638, 45.0), (97.02951, 615.0), (97.065331, 763.0), (97.10186, 158.0), (98.806564, 147.0), (98.865997, 210.0), (99.044861, 533.0), (103.054039, 1566.0), (103.145729, 158.0), (104.012436, 49.0), (104.065674, 430.0), (104.695885, 76.0), (105.045273, 3721.0), (105.070702, 13640.0), (105.518723, 80.0), (105.742653, 267.0), (106.048386, 245.0), (106.077591, 558.0), (107.049965, 1139.0), (107.085663, 6186.0), (107.144455, 99.0), (107.280334, 187.0), (107.449188, 57.0), (108.055023, 221.0), (109.02755, 1219.0), (109.06488, 1025.0), (109.101913, 1483.0), (110.062103, 353.0), (110.908318, 92.0), (111.044899, 685.0), (111.0802, 488.0), (112.615768, 155.0), (113.059837, 146.0), (115.054359, 2069.0), (115.076866, 290.0), (116.061264, 562.0), (116.962395, 274.0), (117.041939, 126.0), (117.07058, 2507.0), (118.076981, 734.0), (119.085434, 10634.0), (120.090797, 1312.0), (121.044579, 338.0), (121.065605, 1005.0), (121.101761, 2295.0), (122.074471, 272.0), (122.106781, 531.0), (123.044067, 499.0), (123.080864, 531.0), (123.117729, 1661.0), (123.776283, 145.0), (124.122406, 93.0), (125.023636, 2743.0), (125.060608, 2176.0), (125.093895, 318.0), (125.123756, 85.0), (125.218971, 82.0), (126.059692, 103.0), (127.042427, 260.0), (127.128166, 103.0), (128.062897, 2748.0), (129.039139, 248.0), (129.069366, 2379.0), (130.076965, 1422.0), (131.04744, 235.0), (131.086502, 3376.0), (132.05957, 326.0), (132.092743, 399.0), (133.067535, 1947.0), (133.102249, 10730.0), (133.634506, 163.0), (133.931152, 75.0), (134.066345, 162.0), (134.107285, 1002.0), (134.268112, 60.0), (135.044617, 395.0), (135.079239, 719.0), (135.117142, 1685.0), (135.92659, 110.0), (136.063431, 335.0), (136.12149, 324.0), (136.95636, 133.0), (136.986038, 111.0), (137.020004, 89.0), (137.057617, 818.0), (137.096695, 539.0), (139.041733, 144.0), (139.075806, 1832.0), (141.071121, 317.0), (141.616638, 46.0), (142.078568, 1743.0), (142.111145, 100.0), (142.282898, 145.0), (142.712143, 199.0), (142.953049, 201.0), (142.976456, 117.0), (143.032913, 133.0), (143.086151, 6186.0), (144.05426, 82.0), (144.094086, 1138.0), (144.341354, 77.0), (144.947586, 172.0), (144.99353, 63.0), (145.065369, 157.0), (145.102509, 5823.0), (145.203949, 139.0), (145.948059, 110.0), (146.076981, 446.0), (146.108505, 644.0), (147.082001, 3824.0), (147.11795, 6681.0), (148.085449, 443.0), (148.121109, 621.0), (149.063538, 458.0), (149.100418, 403.0), (149.132584, 12563.0), (150.137436, 1185.0), (151.057632, 223.0), (151.078842, 1461.0), (152.075729, 113.0), (153.072601, 483.0), (153.938568, 146.0), (155.060959, 688.0), (155.085464, 1414.0), (156.065399, 128.0), (156.093735, 776.0), (156.65564, 97.0), (157.063538, 90.0), (157.102936, 3336.0), (157.15802, 51.0), (158.064926, 120.0), (158.105209, 121.0), (158.952179, 169.0), (159.08136, 890.0), (159.118912, 1640.0), (160.124405, 213.0), (160.960373, 133.0), (161.07074, 218.0), (161.09552, 1905.0), (161.13414, 1676.0), (161.965714, 144.0), (162.098312, 155.0), (162.135941, 156.0), (162.95462, 139.0), (163.026978, 148.0), (163.114288, 369.0), (165.056305, 160.0), (165.092133, 2160.0), (166.071609, 151.0), (167.113602, 202.0), (168.48526, 274.0), (169.075958, 52.0), (169.100571, 357.0), (170.10939, 1886.0), (171.078156, 162.0), (171.109909, 133.0), (172.123734, 407.0), (172.310562, 65.0), (173.096298, 238.0), (173.132797, 690.0), (174.104385, 160.0), (174.161224, 183.0), (174.7397, 66.0), (174.823624, 270.0), (174.995926, 89.0), (175.075607, 468.0), (175.113968, 1209.0), (175.149811, 16527.0), (175.850266, 102.0), (176.116226, 105.0), (176.154068, 818.0), (177.089325, 249.0), (177.143066, 355.0), (177.165543, 748.0), (177.279953, 146.0), (179.102203, 610.0), (180.101654, 258.0), (183.079544, 329.0), (183.11087, 112.0), (184.090942, 88.0), (184.12413, 143.0), (184.794006, 50.0), (185.133453, 11573.0), (186.134979, 866.0), (187.113815, 196.0), (187.148254, 2235.0), (188.134811, 254.0), (188.93663, 107.0), (189.091324, 448.0), (189.124542, 112.0), (189.940063, 76.0), (191.109497, 706.0), (192.118027, 116.0), (193.160873, 381.0), (194.162796, 96.0), (197.134384, 103.0), (201.130127, 230.0), (202.133331, 119.0), (203.14418, 23859.0), (203.728867, 109.0), (204.145981, 2141.0), (205.050491, 152.0), (205.160263, 722.0), (206.161469, 155.0), (206.944397, 102.0), (208.068375, 181.0), (213.103867, 142.0), (213.132416, 570.0), (219.139648, 285.0), (220.143982, 102.0), (221.154144, 5558.0), (222.157455, 525.0), (223.279877, 137.0), (231.096558, 201.0), (231.141342, 988.0), (232.142166, 401.0), (239.165298, 144.0), (248.730484, 140.0), (249.150253, 6547.0), (249.277084, 51.0), (250.089966, 116.0), (250.151962, 725.0), (266.521332, 105.0), (267.105896, 118.0), (267.160889, 4036.0), (268.173401, 221.0), (309.194794, 117.0), (315.028015, 152.0), (369.827759, 139.0), (452.632874, 96.0), (1171.56189, 193.0), (1190.678223, 172.0), (1331.115845, 88.0), (1489.909058, 221.0), (1540.751343, 218.0), (1602.12561, 303.0), (1642.769165, 165.0), (1650.64563, 331.0), (1650.835449, 89.0), (1684.832886, 220.0), (1710.237671, 186.0), (1760.928955, 180.0), (1845.457153, 157.0), (1935.887207, 166.0)]"
1642,CCMSLIB00000851441,3405,CC(=CCOC1C(C(C(C(O1)CO)O)O)O)CCC2C(=C)CCC3C2(CCC(C3(C)COC4C(C(C(C(O4)CO)O)O)O)O)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,647.3637182400905,"[(70.169609, 243.0), (71.052071, 195.0), (71.081085, 160.0), (71.775085, 88.0), (72.319275, 226.0), (72.994644, 241.0), (73.010796, 165.0), (73.023705, 477.0), (74.022461, 228.0), (75.607094, 62.0), (76.72171, 230.0), (77.035187, 183.0), (77.431656, 91.0), (77.735428, 172.0), (79.021408, 200.0), (79.034615, 169.0), (79.052826, 1470.0), (80.413803, 130.0), (80.682434, 264.0), (81.029846, 1445.0), (81.068619, 10922.0), (82.072411, 689.0), (82.726402, 57.0), (83.000435, 127.0), (83.050407, 88.0), (83.084976, 846.0), (83.397446, 262.0), (83.968437, 59.0), (84.087311, 289.0), (85.027763, 19666.0), (85.064697, 180.0), (85.098717, 219.0), (86.031479, 622.0), (86.990875, 195.0), (87.042595, 1236.0), (88.477791, 55.0), (88.77813, 106.0), (88.870193, 102.0), (89.08963, 70.0), (89.117104, 84.0), (90.601707, 196.0), (91.039154, 1172.0), (91.054367, 1990.0), (92.039215, 337.0), (92.060036, 78.0), (92.089462, 115.0), (93.027328, 176.0), (93.069702, 8619.0), (94.083199, 224.0), (94.765457, 228.0), (95.051514, 644.0), (95.085747, 12257.0), (95.288338, 179.0), (96.089104, 782.0), (96.991592, 198.0), (97.028786, 3434.0), (97.064209, 433.0), (97.100136, 277.0), (98.032364, 344.0), (98.071053, 142.0), (99.042717, 1168.0), (99.076736, 263.0), (100.084251, 172.0), (101.022133, 205.0), (101.061043, 211.0), (102.031013, 131.0), (102.700836, 268.0), (103.038521, 290.0), (104.040749, 157.0), (104.641197, 65.0), (105.044258, 682.0), (105.069771, 9011.0), (106.023003, 115.0), (106.045998, 114.0), (106.07328, 418.0), (106.571083, 110.0), (106.718613, 118.0), (107.085365, 12376.0), (108.089203, 610.0), (109.027557, 2483.0), (109.063286, 565.0), (109.1008, 12935.0), (109.319077, 131.0), (110.032318, 136.0), (110.07029, 124.0), (110.105247, 845.0), (111.047623, 357.0), (111.080147, 4792.0), (111.110687, 137.0), (111.175797, 193.0), (112.085533, 159.0), (112.118752, 167.0), (112.687195, 107.0), (113.088074, 105.0), (113.942055, 129.0), (114.060539, 74.0), (115.03862, 1444.0), (116.04287, 238.0), (116.877808, 194.0), (117.069748, 1853.0), (117.445488, 181.0), (117.662666, 125.0), (118.385437, 185.0), (119.037827, 164.0), (119.085388, 11417.0), (120.088562, 924.0), (120.569366, 160.0), (120.764854, 114.0), (121.029213, 245.0), (121.066116, 500.0), (121.101517, 14784.0), (121.334465, 177.0), (122.106155, 158.0), (123.014359, 229.0), (123.048309, 201.0), (123.080658, 647.0), (123.117134, 8308.0), (123.475922, 125.0), (124.019249, 148.0), (124.098564, 96.0), (124.119804, 618.0), (124.792084, 80.0), (125.096512, 1650.0), (126.099319, 123.0), (127.039154, 9206.0), (127.361763, 179.0), (128.038437, 332.0), (128.059616, 108.0), (128.826233, 133.0), (129.070709, 1649.0), (129.112564, 59.0), (129.454926, 49.0), (130.048691, 126.0), (130.078156, 228.0), (131.057312, 183.0), (131.085327, 4736.0), (132.0896, 302.0), (133.054245, 279.0), (133.101578, 20876.0), (133.135071, 221.0), (134.1064, 1906.0), (135.0755, 349.0), (135.117279, 11380.0), (135.152603, 65.0), (135.881073, 234.0), (136.1203, 857.0), (136.838974, 93.0), (136.978851, 152.0), (137.038559, 74.0), (137.09523, 983.0), (137.134048, 2648.0), (137.431946, 88.0), (139.110733, 1743.0), (140.240906, 132.0), (140.760162, 118.0), (141.049881, 124.0), (141.065857, 128.0), (141.522888, 176.0), (141.686768, 207.0), (142.079773, 441.0), (143.087372, 2617.0), (144.094116, 920.0), (144.585434, 74.0), (144.868027, 92.0), (145.050217, 12093.0), (145.101746, 18227.0), (146.053513, 115.0), (146.102783, 883.0), (146.523987, 169.0), (146.664261, 160.0), (146.856674, 51.0), (147.054016, 115.0), (147.116943, 23824.0), (147.422607, 76.0), (148.091751, 132.0), (148.119827, 2636.0), (148.446533, 67.0), (149.067276, 114.0), (149.095352, 242.0), (149.132172, 9330.0), (149.390167, 55.0), (149.460419, 56.0), (149.514984, 62.0), (150.114761, 124.0), (150.138351, 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288.0), (1454.431396, 120.0), (1454.719971, 164.0), (1454.985474, 252.0), (1456.618164, 128.0), (1457.963013, 156.0), (1458.084595, 188.0), (1458.548218, 48.0), (1459.384521, 140.0), (1459.589844, 196.0), (1460.228638, 332.0), (1461.149048, 172.0), (1462.655762, 228.0), (1462.754761, 204.0), (1465.481079, 60.0), (1465.709717, 280.0), (1467.119751, 112.0), (1467.287476, 220.0), (1468.634277, 32.0), (1468.736328, 228.0), (1470.185913, 144.0), (1470.895752, 64.0), (1471.223999, 120.0), (1471.689697, 232.0), (1473.347046, 232.0), (1473.660278, 204.0), (1474.172241, 92.0), (1475.70105, 232.0), (1477.031616, 144.0), (1477.773682, 168.0), (1479.250732, 144.0), (1479.748291, 100.0), (1480.330322, 192.0), (1480.536987, 112.0), (1484.506714, 228.0), (1485.31958, 136.0), (1486.735107, 224.0), (1486.976929, 228.0), (1487.107422, 128.0), (1487.222534, 124.0), (1489.226562, 164.0), (1490.217529, 148.0), (1491.201172, 108.0), (1491.293335, 228.0), (1492.484863, 208.0), (1492.685547, 164.0), (1493.000122, 216.0), (1493.400024, 192.0), (1494.569336, 212.0), (1495.385132, 148.0), (1496.370361, 128.0), (1497.479248, 100.0), (1497.610229, 60.0), (1497.687256, 180.0), (1497.926025, 200.0), (1498.038452, 148.0), (1498.234131, 128.0), (1498.496094, 180.0), (1499.166504, 156.0), (1499.490112, 120.0), (1500.276367, 120.0), (1501.070557, 124.0), (1504.326416, 180.0)]"
1813,CCMSLIB00000853033,3554,C=C1C(CC2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC=C(C=C4)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,495.1497027240905,"[(71.620872, 178.0), (72.735451, 192.0), (79.05204, 194.0), (80.052475, 102.0), (81.032677, 465.0), (83.7145, 296.0), (84.291069, 121.0), (85.026802, 138.0), (86.028687, 192.0), (91.055862, 210.0), (92.997604, 120.0), (93.070007, 575.0), (95.013313, 146.0), (95.049911, 1471.0), (97.023994, 87.0), (97.066902, 481.0), (98.059357, 173.0), (99.078033, 199.0), (99.976494, 109.0), (101.024109, 122.0), (103.053741, 264.0), (105.03698, 315.0), (105.069977, 440.0), (106.045509, 234.0), (106.826561, 80.0), (107.023018, 94.0), (107.049217, 4790.0), (108.054771, 252.0), (109.024834, 278.0), (111.02195, 167.0), (111.043625, 212.0), (120.816246, 187.0), (121.029099, 59085.0), (121.064774, 2395.0), (121.430374, 86.0), (122.032562, 3022.0), (122.06498, 136.0), (122.76947, 90.0), (122.969231, 133.0), (123.035118, 122.0), (123.051643, 110.0), (124.048309, 89.0), (125.026955, 108.0), (127.039398, 1747.0), (127.583282, 194.0), (128.984451, 158.0), (131.050888, 860.0), (133.068665, 114.0), (135.045197, 177.0), (139.038879, 3383.0), (139.094971, 107.0), (140.042206, 237.0), (140.083435, 93.0), (140.950394, 107.0), (142.094452, 208.0), (145.051636, 307.0), (147.050858, 136.0), (148.056335, 117.0), (149.061111, 6342.0), (150.068253, 166.0), (151.076187, 394.0), (153.05571, 266.0), (154.988037, 138.0), (158.063553, 122.0), (158.969177, 118.0), (159.043777, 949.0), (160.042465, 108.0), (161.059433, 225.0), (162.067566, 150.0), (163.072968, 141.0), (163.702179, 58.0), (167.072021, 620.0), (174.704773, 65.0), (176.915543, 73.0), (176.995667, 107.0), (177.016037, 169.0), (177.055786, 9443.0), (177.437607, 176.0), (178.057938, 631.0), (179.06308, 247.0), (179.143082, 69.0), (183.083862, 142.0), (187.135498, 126.0), (189.282059, 110.0), (191.040344, 88.0), (191.072739, 96.0), (195.027374, 312.0), (195.066391, 974.0), (197.052795, 133.0), (197.077057, 256.0), (201.055954, 107.0), (205.052048, 322.0), (213.077667, 135.0), (214.075302, 108.0), (219.0672, 219.0), (221.076492, 152.0), (232.066406, 60.0), (233.07988, 76.0), (234.442719, 158.0), (235.056564, 87.0), (237.083054, 87.0), (247.065811, 147.0), (264.599243, 109.0), (265.075439, 2917.0), (266.077423, 122.0), (273.086884, 104.0), (280.040527, 157.0), (283.082306, 10234.0), (284.084473, 711.0), (293.119385, 126.0), (297.035431, 101.0), (315.080536, 107.0), (357.189087, 150.0), (373.09906, 117.0), (374.159058, 162.0), (391.266388, 113.0), (417.127747, 71.0), (423.207977, 75.0), (426.129761, 128.0), (439.204926, 139.0), (451.094788, 103.0), (459.032043, 141.0), (460.119446, 114.0), (477.129486, 79.0), (478.142853, 119.0), (494.231476, 92.0), (495.127258, 144.0), (495.269196, 141.0), (496.161804, 216.0), (497.156525, 84.0), (497.284241, 100.0), (774.752319, 75.0), (1499.986938, 169.0), (1599.531128, 211.0), (1709.447388, 222.0), (1947.47937, 159.0)]"
1823,CCMSLIB00000086022,3563,CN(C)CCC1=CNC2=C1C=C(C=C2)C=CC(=O)NCC3=CC=C(C=C3)OC,[M + H]+,Unknown (LCMS),P,,,378.2176035560906,"[(45.423489, 196.0), (45.475815, 136.0), (45.536232, 164.0), (45.778301, 144.0), (46.314465, 160.0), (46.532791, 176.0), (46.678173, 96.0), (46.834679, 52.0), (46.905533, 48.0), (47.173077, 136.0), (47.371494, 144.0), (48.238422, 164.0), (48.562428, 120.0), (48.645443, 164.0), (48.801273, 144.0), (48.869427, 144.0), (48.980797, 112.0), (49.719013, 204.0), (50.112732, 152.0), (50.404804, 160.0), (50.571678, 208.0), (50.909092, 200.0), (51.849213, 204.0), (51.895084, 176.0), (52.566807, 212.0), (52.906456, 148.0), (53.187675, 204.0), (53.213806, 80.0), (53.341644, 204.0), (53.51622, 44.0), (53.931976, 160.0), (54.008007, 180.0), (54.024097, 168.0), (54.202713, 156.0), (55.468697, 236.0), (56.539585, 204.0), (56.668362, 228.0), (58.138557, 124.0), (58.311687, 144.0), (59.380402, 120.0), (59.916859, 168.0), (60.026291, 188.0), (60.503712, 148.0), (60.627625, 144.0), (61.202366, 96.0), (61.578182, 152.0), (61.642235, 196.0), (62.501514, 116.0), (63.070824, 148.0), (63.460255, 196.0), (63.879513, 204.0), (64.010017, 140.0), (64.378372, 176.0), (64.392746, 176.0), (65.53167, 160.0), (66.109734, 224.0), (66.368904, 160.0), (66.459732, 144.0), (67.023941, 156.0), (67.082611, 152.0), (68.356827, 72.0), (70.552849, 88.0), (70.649841, 156.0), (70.669914, 148.0), (70.731834, 156.0), (71.394554, 160.0), (71.583023, 140.0), (72.776794, 192.0), (73.576981, 156.0), (73.761475, 100.0), (74.036934, 124.0), (74.220284, 168.0), (74.419319, 132.0), (75.754158, 196.0), (76.200005, 136.0), (76.373833, 184.0), (76.694206, 128.0), (78.987427, 148.0), (79.43203, 156.0), (79.920578, 112.0), (80.219772, 152.0), (80.248299, 100.0), (80.294662, 148.0), (80.348167, 236.0), (80.943344, 76.0), (81.506577, 156.0), (82.066345, 260.0), (83.389618, 168.0), (83.449608, 192.0), (84.295349, 176.0), (84.525749, 120.0), (84.857262, 128.0), (84.875603, 124.0), (85.522247, 168.0), (86.11409, 244.0), (86.828476, 180.0), (86.989899, 40.0), (87.510437, 184.0), (87.748909, 196.0), (87.868271, 64.0), (89.496986, 88.0), (89.64579, 92.0), (91.055824, 348.0), (91.273705, 124.0), (92.318672, 60.0), (92.632553, 168.0), (93.089012, 64.0), (93.317665, 232.0), (94.072853, 172.0), (94.211891, 64.0), (95.176384, 240.0), (95.40564, 236.0), (95.746147, 120.0), (96.348862, 204.0), (97.324203, 96.0), (97.453835, 60.0), (97.689751, 240.0), (97.864899, 176.0), (98.314323, 152.0), (99.133018, 92.0), (99.299545, 196.0), (99.380875, 88.0), (100.291664, 144.0), (100.966484, 28.0), (101.12854, 136.0), (101.727859, 104.0), (102.071411, 116.0), (102.332977, 144.0), (102.631172, 128.0), (103.057045, 216.0), (103.435219, 208.0), (103.457481, 196.0), (104.730659, 192.0), (105.034363, 148.0), (105.056801, 68.0), (105.320122, 196.0), (105.444221, 184.0), (105.784286, 68.0), (105.970642, 72.0), (106.041679, 492.0), (106.631393, 112.0), (106.748566, 160.0), (107.384918, 248.0), (107.500443, 188.0), (107.78334, 84.0), (108.053055, 180.0), (108.572021, 168.0), (109.064072, 160.0), (109.255379, 132.0), (109.657249, 168.0), (110.022278, 152.0), (110.195618, 172.0), (110.440201, 152.0), (110.678764, 176.0), (111.854424, 140.0), (113.089188, 184.0), (114.371178, 164.0), (114.967926, 116.0), (115.056801, 588.0), (115.128036, 152.0), (115.512749, 168.0), (115.769577, 144.0), (115.910957, 176.0), (116.146782, 152.0), (116.430222, 184.0), (117.551643, 48.0), (117.713539, 172.0), (117.789131, 256.0), (117.992256, 160.0), (118.266983, 124.0), (118.466194, 156.0), (118.839081, 128.0), (119.064827, 236.0), (119.558319, 176.0), (119.760788, 128.0), (121.037514, 180.0), (121.065781, 16956.0), (121.096138, 204.0), (121.143463, 72.0), (121.174133, 40.0), (121.257401, 80.0), (121.404282, 56.0), (121.461304, 36.0), (121.500793, 52.0), (121.518341, 56.0), (121.627335, 84.0), (122.069199, 1588.0), (122.104843, 60.0), (122.249802, 76.0), (122.294052, 52.0), (122.415131, 100.0), (122.560509, 92.0), (122.622215, 64.0), (122.705978, 76.0), (122.785355, 96.0), (122.900063, 100.0), (123.026962, 76.0), (123.064484, 404.0), (123.556244, 52.0), (124.929443, 188.0), (125.051826, 92.0), (126.390778, 264.0), (128.044861, 136.0), (128.270523, 220.0), (128.685608, 84.0), (128.891144, 124.0), (128.938599, 52.0), (129.071472, 188.0), (130.04155, 136.0), (130.439041, 204.0), (131.046661, 180.0), (131.509567, 56.0), (132.664703, 160.0), (132.900925, 216.0), (132.939926, 56.0), (133.068466, 76.0), (133.243011, 64.0), (133.792648, 60.0), (134.13588, 192.0), (135.078796, 308.0), (136.004837, 184.0), (136.076569, 696.0), (136.948822, 176.0), (137.081619, 180.0), (137.620422, 196.0), (138.064407, 172.0), (138.999069, 200.0), (139.015488, 132.0), (139.583954, 84.0), (141.071945, 328.0), (141.67981, 96.0), (142.066803, 132.0), (142.348663, 48.0), (143.073425, 220.0), (144.051544, 312.0), (144.090317, 276.0), (145.968872, 116.0), (147.3862, 120.0), (148.856491, 164.0), (150.976578, 136.0), (151.057281, 232.0), (151.524857, 152.0), (152.03241, 108.0), (154.064941, 308.0), (155.075592, 556.0), (155.854965, 28.0), (156.080444, 828.0), (156.319946, 132.0), (156.379684, 56.0), (156.566391, 140.0), (157.083542, 352.0), (159.091751, 152.0), (160.63179, 84.0), (160.88414, 144.0), (160.927048, 136.0), (161.457703, 88.0), (161.670197, 212.0), (162.772888, 92.0), (164.751846, 52.0), (164.805496, 68.0), (165.068771, 164.0), (165.107117, 116.0), (166.162445, 140.0), (166.339508, 180.0), (166.416519, 100.0), (166.562897, 180.0), (166.647675, 228.0), (167.071442, 432.0), (167.1259, 56.0), (167.255005, 220.0), (167.35498, 216.0), (167.965744, 124.0), (168.082397, 2324.0), (168.321884, 164.0), (169.087143, 952.0), (169.452179, 60.0), (169.594696, 132.0), (170.025223, 228.0), (170.097549, 1072.0), (170.209534, 88.0), (170.264069, 40.0), (170.362762, 52.0), (170.895721, 88.0), (171.018021, 80.0), (171.102905, 368.0), (171.265381, 40.0), (171.481628, 100.0), (171.499878, 72.0), (171.713669, 64.0), (175.808929, 192.0), (179.786957, 196.0), (180.016541, 184.0), (180.082275, 292.0), (181.072861, 100.0), (182.060898, 448.0), (182.097366, 116.0), (183.067917, 328.0), (183.089249, 432.0), (183.577515, 160.0), (184.075027, 204.0), (184.105225, 384.0), (184.503616, 40.0), (187.374908, 248.0), (188.247726, 276.0), (189.021317, 196.0), (189.629257, 72.0), (189.977493, 108.0), (191.329544, 164.0), (194.056381, 160.0), (194.172256, 96.0), (195.094681, 192.0), (195.600952, 136.0), (195.768005, 64.0), (195.801422, 196.0), (196.075272, 2720.0), (196.144119, 36.0), (196.484329, 144.0), (196.855545, 104.0), (197.080368, 860.0), (197.403427, 64.0), (197.820114, 48.0), (198.09198, 1256.0), (198.165787, 80.0), (198.26619, 76.0), (198.464478, 72.0), (199.098724, 132.0), (199.629776, 32.0), (200.108109, 76.0), (200.2827, 40.0), (200.547546, 92.0), (201.487213, 112.0), (203.114914, 148.0), (203.191513, 76.0), (203.211365, 112.0), (204.177139, 48.0), (205.059708, 196.0), (205.781403, 76.0), (207.068176, 112.0), (207.833557, 112.0), (208.077515, 152.0), (208.238312, 188.0), (209.639343, 180.0), (210.086243, 140.0), (210.123749, 144.0), (210.932327, 152.0), (211.086685, 340.0), (212.066956, 112.0), (213.102905, 140.0), (214.217133, 48.0), (215.874893, 140.0), (216.940628, 128.0), (217.098953, 140.0), (217.917892, 168.0), (218.129486, 132.0), (219.065231, 156.0), (219.118256, 152.0), (219.283264, 124.0), (220.395782, 188.0), (227.109665, 188.0), (227.592102, 136.0), (231.094421, 168.0), (231.960541, 112.0), (232.114853, 192.0), (235.093201, 124.0), (236.278717, 76.0), (241.087601, 132.0), (241.127533, 192.0), (243.100555, 144.0), (245.12178, 136.0), (247.924835, 88.0), (248.105545, 220.0), (250.123337, 172.0), (255.092743, 168.0), (256.112671, 168.0), (256.557068, 56.0), (257.115997, 156.0), (258.126221, 176.0), (259.100891, 192.0), (259.937714, 160.0), (260.920044, 132.0), (260.975189, 64.0), (262.130737, 312.0), (263.779938, 220.0), (264.362091, 128.0), (272.117462, 136.0), (272.32019, 160.0), (273.105713, 144.0), (274.086731, 136.0), (274.118073, 140.0), (275.122345, 136.0), (275.892059, 40.0), (276.140045, 152.0), (276.603271, 76.0), (277.597198, 192.0), (281.249207, 224.0), (281.313538, 60.0), (283.095581, 92.0), (284.105743, 140.0), (285.113647, 184.0), (286.115997, 160.0), (287.131653, 188.0), (287.604004, 132.0), (290.159332, 196.0), (292.107208, 160.0), (295.751404, 164.0), (298.110931, 60.0), (301.111511, 148.0), (301.612488, 72.0), (301.992828, 40.0), (304.132477, 156.0), (305.913757, 112.0), (306.826447, 160.0), (310.143799, 140.0), (311.069824, 52.0), (316.125946, 220.0), (316.821381, 124.0), (317.14386, 128.0), (330.042725, 88.0), (330.987122, 156.0), (331.084869, 96.0), (332.14682, 44.0), (332.520508, 124.0), (332.749207, 40.0), (332.778259, 156.0), (332.905334, 132.0), (332.96344, 72.0), (333.159637, 9296.0), (333.461151, 84.0), (333.617462, 80.0), (333.762878, 64.0), (333.813019, 148.0), (333.997437, 48.0), (334.165436, 1796.0), (334.288635, 60.0), (334.468658, 80.0), (335.116852, 160.0), (335.167358, 360.0), (335.197632, 164.0), (335.255341, 44.0), (335.309998, 72.0), (335.346436, 124.0), (335.426636, 184.0), (335.627136, 52.0), (336.225372, 128.0), (336.433411, 112.0), (336.515625, 124.0), (337.204132, 48.0), (338.385651, 92.0), (339.154907, 60.0), (341.232635, 164.0), (347.7117, 140.0), (376.153229, 128.0), (383.211304, 36.0), (441.615143, 92.0), (444.858276, 108.0), (504.409851, 68.0), (578.63623, 40.0), (619.500732, 92.0), (639.217346, 60.0), (729.098938, 68.0), (767.924866, 156.0), (790.194824, 96.0), (856.210266, 220.0), (906.055664, 196.0), (952.360596, 180.0), (982.413391, 172.0), (1083.972412, 116.0), (1099.834961, 248.0), (1101.921753, 164.0), (1111.800903, 136.0), (1112.378418, 192.0), (1112.796631, 44.0), (1130.185669, 44.0), (1135.786255, 28.0), (1146.455811, 200.0), (1146.745605, 168.0), (1154.367432, 204.0), (1163.453125, 160.0), (1164.44458, 132.0), (1170.987183, 180.0), (1182.456909, 172.0), (1186.758667, 192.0), (1193.136719, 196.0), (1201.248901, 204.0), (1204.147827, 224.0), (1207.935425, 172.0), (1213.732056, 44.0), (1225.171875, 192.0), (1228.427368, 152.0), (1247.53064, 184.0), (1250.604492, 188.0), (1251.30835, 180.0), (1259.31897, 168.0), (1263.765381, 220.0), (1266.320801, 164.0), (1276.504395, 232.0), (1276.973755, 144.0), (1286.950195, 108.0), (1295.345947, 60.0), (1295.439087, 128.0), (1297.940308, 248.0), (1301.671509, 172.0), (1302.612305, 28.0), (1307.055298, 48.0), (1327.30188, 120.0), (1329.049927, 240.0), (1342.59436, 164.0), (1344.075195, 144.0), (1344.716553, 208.0), (1359.060059, 200.0), (1359.324219, 176.0), (1363.818726, 252.0), (1377.390991, 140.0), (1382.137207, 236.0), (1391.780273, 164.0), (1393.131958, 156.0), (1395.220215, 196.0), (1410.733398, 176.0), (1412.026978, 180.0), (1416.952271, 140.0), (1423.229858, 200.0), (1423.582764, 148.0), (1424.318726, 152.0), (1424.491577, 232.0), (1428.144531, 172.0), (1429.250366, 168.0), (1431.207397, 176.0), (1432.299316, 188.0), (1448.312256, 140.0), (1455.068726, 144.0), (1464.886353, 144.0), (1483.286621, 152.0), (1485.778809, 176.0), (1486.216187, 240.0), (1492.652832, 112.0)]"
1876,CCMSLIB00000848341,3607,C1C(C(OC2=CC(=CC(=C21)O)OC3C(C(C(CO3)O)O)O)C4=CC(=C(C=C4)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,423.12857335609056,"[(74.161186, 254.0), (105.069458, 137.0), (112.656975, 249.0), (115.050682, 209.0), (119.046448, 239.0), (121.06562, 192.0), (123.044403, 5637.0), (124.047554, 203.0), (127.040016, 116.0), (132.057816, 135.0), (133.063293, 179.0), (135.045975, 193.0), (138.025406, 111.0), (139.01033, 376.0), (139.038818, 8309.0), (140.041016, 528.0), (143.051682, 295.0), (146.059479, 122.0), (147.045792, 3085.0), (148.03949, 183.0), (149.057175, 160.0), (159.02063, 189.0), (161.059692, 1022.0), (163.038025, 181.0), (165.056946, 795.0), (165.328033, 190.0), (169.051529, 115.0), (170.057617, 295.0), (175.078064, 101.0), (177.060776, 165.0), (179.070221, 501.0), (179.320343, 114.0), (181.052399, 219.0), (189.051865, 110.0), (197.010376, 156.0), (203.068039, 99.0), (205.047623, 99.0), (207.070206, 1294.0), (208.054306, 133.0), (217.030502, 164.0), (219.059845, 88.0), (227.06308, 305.0), (234.695587, 94.0), (249.073151, 446.0), (273.080933, 266.0), (291.086945, 3255.0), (292.098145, 560.0), (387.1026, 98.0)]"
1905,CCMSLIB00000577975,105,C[N+](C)(C)CCOP(=O)(O)O,[M + H]+,Orbitrap (LCMS),P,,,184.07332101009047,"[(50.828968, 548.566528), (51.549831, 482.601837), (56.050304, 3466.102295), (58.065971, 6469.369141), (60.081551, 52137.039062), (61.110622, 439.383301), (61.371006, 527.46698), (62.478539, 544.031555), (69.045403, 922.553223), (70.065781, 7338.933594), (71.061035, 5138.882812), (71.073601, 3380.798584), (71.16198, 916.158142), (71.163681, 6841.018555), (72.045036, 4652.61377), (72.081429, 55027.8125), (77.834648, 687.408264), (77.836632, 443.385132), (81.045288, 578.395447), (81.675064, 432.948761), (83.060783, 1149.460938), (84.068802, 1154.218506), (84.081314, 914.795044), (85.076546, 10866.369141), (86.060524, 2783.209473), (86.096916, 258141.890625), (87.092163, 3617.69165), (96.081108, 7885.890625), (97.076347, 12389.125), (98.071747, 931.130859), (98.079674, 626.34198), (98.08429, 6746.735352), (98.09671, 5189.500488), (98.98439, 4151.627441), (99.091957, 8606.196289), (100.076027, 14193.763672), (100.095367, 629.30957), (104.1073, 7096.47168), (111.091705, 5242.304688), (112.087051, 2604.380615), (112.099831, 608.6297), (113.070976, 5095.375), (113.107468, 85720.132812), (114.055084, 24707.015625), (114.102707, 2347.509766), (114.110939, 699.695923), (119.019043, 5139.946777), (119.968094, 530.321899), (120.979042, 837.175964), (123.091797, 1276.298828), (124.08699, 8276.256836), (124.999832, 154076.796875), (125.071007, 1109.807739), (125.107353, 1022.771729), (126.1026, 1131.622437), (138.102585, 3940.926758), (139.110306, 1033.454712), (139.122696, 8639.739258), (139.281845, 486.819489), (140.118225, 4979.263184), (141.102097, 2259.515137), (141.113342, 1177.214111), (141.138428, 5774.374512), (142.034668, 1075.547119), (143.010361, 1043.342529), (147.899368, 484.789886), (154.133652, 2184.317871), (155.128876, 940.116211), (161.02916, 720.430969), (166.097351, 2224.277344), (166.122665, 528.101562), (166.133713, 2528.492188), (167.129044, 5532.608398), (167.154053, 1159.841553), (179.039764, 532.920288), (183.092377, 496.644775), (183.160263, 23911.177734), (183.167938, 1570.469116), (184.073242, 646376.125), (184.107422, 21885.890625), (184.144287, 14790.316406), (184.155502, 15451.356445), (184.163589, 8493.099609), (184.169495, 1210.11438), (184.180634, 17812.285156), (185.076584, 1101.378662)]"
1920,CCMSLIB00000079202,3643,CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,[M + H]+,Unknown (LCMS),P,,,240.16066,"[(47.31163, 164.0), (58.519279, 164.0), (59.460926, 176.0), (59.668297, 212.0), (63.147564, 144.0), (65.088654, 176.0), (67.302185, 168.0), (67.933929, 144.0), (70.600716, 204.0), (74.350098, 168.0), (76.538635, 184.0), (78.126091, 160.0), (89.856651, 160.0), (95.755661, 152.0), (103.056259, 280.0), (104.059502, 148.0), (105.056725, 168.0), (106.065231, 192.0), (106.159157, 160.0), (107.055138, 148.0), (108.449677, 164.0), (117.06028, 228.0), (118.063744, 476.0), (119.067146, 168.0), (120.08181, 652.0), (121.065178, 1044.0), (121.531693, 140.0), (122.06765, 152.0), (122.64666, 144.0), (123.072693, 172.0), (124.47406, 152.0), (130.065964, 868.0), (131.051544, 236.0), (131.067505, 156.0), (132.044754, 200.0), (133.053101, 664.0), (134.055603, 180.0), (135.828918, 188.0), (136.054001, 184.0), (136.079468, 124.0), (143.050552, 176.0), (144.34845, 268.0), (147.072449, 172.0), (148.037491, 188.0), (148.076523, 7260.0), (148.163437, 188.0), (148.186386, 120.0), (148.774567, 200.0), (149.079361, 864.0), (150.080124, 192.0), (150.11763, 140.0), (152.770203, 152.0), (157.847321, 200.0), (163.078598, 184.0), (166.087128, 5848.0), (167.089798, 648.0), (170.009766, 152.0), (185.973022, 176.0), (198.006363, 140.0), (204.134949, 228.0), (207.049728, 180.0), (207.18721, 204.0), (209.447952, 180.0), (221.477402, 164.0), (222.149246, 4852.0), (223.154007, 496.0), (224.158813, 144.0), (224.94751, 144.0), (240.16066, 3216.0), (241.165192, 240.0), (249.886505, 156.0), (259.119415, 164.0), (326.616882, 196.0), (356.822876, 172.0), (1595.022095, 176.0), (1760.321045, 152.0), (1821.170288, 176.0), (1842.133057, 140.0), (1884.487427, 184.0)]"
1924,CCMSLIB00003138195,3647,CC(CO)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,[M + H]+,Q-ToF (LCMS),P,,,483.3527596320905,"[(53.194256, 866.046997), (53.444542, 912.582092), (54.006035, 822.957703), (55.323929, 795.224792), (57.033966, 2440.512207), (59.049625, 49798.140625), (60.053066, 1024.107056), (117.090981, 14419.515625), (175.132904, 2581.221436), (186.310791, 1260.523193), (233.174423, 1545.338135), (291.151825, 1202.404663), (392.345764, 1274.476929)]"
1949,CCMSLIB00000079439,3668,COC1=CC=C(C=C1)C2C3=C(CC4N2C(=O)N(C4=O)C5=CC=CC=C5C(=O)N6CCCC6C(=O)O)C7=CC=CC=C7N3,[M + H]+,Unknown (LCMS),P,,,565.209,"[(95.125832, 160.0), (95.444443, 140.0), (95.563087, 104.0), (95.796707, 168.0), (95.944809, 164.0), (96.214027, 68.0), (96.405441, 136.0), (96.495354, 204.0), (96.534454, 192.0), (96.565742, 228.0), (96.628342, 56.0), (96.853462, 236.0), (96.969055, 128.0), (97.147484, 108.0), (97.216156, 204.0), (97.27504, 208.0), (97.367317, 116.0), (98.016479, 144.0), (98.168259, 104.0), (98.18206, 184.0), (98.255959, 148.0), (98.403061, 124.0), (98.497849, 200.0), (98.55909, 112.0), (98.691521, 40.0), (98.752823, 56.0), (99.162651, 160.0), (99.247887, 176.0), (99.265739, 48.0), (99.283585, 68.0), (99.402603, 228.0), (99.688553, 128.0), (99.817757, 168.0), (100.167976, 168.0), (100.301537, 116.0), (100.367325, 176.0), (100.411194, 136.0), (100.431137, 116.0), (100.640671, 60.0), (100.868416, 132.0), (100.882408, 68.0), (100.908394, 108.0), (101.042397, 140.0), (101.194496, 124.0), (101.234543, 48.0), (101.683601, 248.0), (101.808067, 148.0), (101.854263, 224.0), (101.878365, 148.0), (102.031097, 136.0), (102.427521, 148.0), (102.677444, 200.0), (102.735939, 200.0), (102.919594, 156.0), (102.986237, 80.0), (103.002396, 176.0), (103.192352, 92.0), (103.281326, 124.0), (103.471542, 128.0), (103.728821, 120.0), (104.508652, 144.0), (104.67556, 192.0), (104.765175, 196.0), (104.862976, 120.0), (104.999573, 128.0), (105.111771, 156.0), (105.391502, 200.0), (105.460983, 156.0), (105.730949, 180.0), (105.81897, 80.0), (105.956184, 208.0), (105.976669, 64.0), (106.048393, 108.0), (106.081192, 196.0), (106.296532, 60.0), (106.549072, 200.0), (106.575783, 172.0), (106.939766, 180.0), (107.147743, 156.0), (107.205437, 160.0), (107.434296, 232.0), (107.448196, 168.0), (107.558105, 168.0), (107.582878, 248.0), (107.597328, 68.0), (107.779076, 140.0), (108.039581, 64.0), (108.068542, 144.0), (108.279678, 232.0), (108.44957, 172.0), (108.532494, 136.0), (108.580185, 144.0), (108.694283, 164.0), (108.852036, 108.0), (109.17205, 156.0), (109.282288, 148.0), (109.342636, 140.0), (109.657112, 164.0), (109.74675, 160.0), (109.761345, 48.0), (109.800964, 188.0), (109.83017, 164.0), (109.859367, 128.0), (110.00753, 80.0), (110.038841, 92.0), (110.337601, 132.0), (110.400322, 168.0), (110.502815, 196.0), (110.756111, 168.0), (110.915359, 156.0), (110.976151, 172.0), (111.4589, 104.0), (111.957443, 148.0), (112.064865, 228.0), (112.092255, 136.0), (112.695717, 188.0), (112.748543, 140.0), (112.856346, 172.0), (112.953629, 184.0), (113.266899, 76.0), (113.331512, 136.0), (113.546669, 152.0), (113.627274, 44.0), (113.741867, 104.0), (113.775826, 228.0), (113.829109, 212.0), (113.969093, 92.0), (113.990341, 120.0), (114.049026, 156.0), (114.102989, 128.0), (114.292282, 164.0), (114.390182, 172.0), (114.507286, 136.0), (114.650024, 80.0), (115.044609, 40.0), (115.065956, 156.0), (115.119331, 124.0), (115.598167, 128.0), (115.769417, 244.0), (115.949364, 136.0), (116.112137, 156.0), (116.500801, 188.0), (116.958809, 164.0), (117.523422, 148.0), (117.538528, 164.0), (117.57737, 184.0), (117.912109, 156.0), (117.938049, 96.0), (118.24733, 176.0), (118.301445, 136.0), (118.613373, 84.0), (118.851921, 80.0), (118.873619, 196.0), (118.914856, 44.0), (118.956093, 112.0), (119.403679, 248.0), (120.017761, 204.0), (120.044609, 800.0), (120.268631, 128.0), (120.286095, 60.0), (120.456413, 208.0), (120.57003, 180.0), (120.692444, 148.0), (120.718681, 144.0), (121.064911, 4004.0), (121.336128, 200.0), (121.369011, 128.0), (121.515961, 80.0), (121.568626, 36.0), (121.656418, 48.0), (121.788162, 148.0), (121.867249, 56.0), (121.902405, 108.0), (121.917786, 76.0), (122.068199, 132.0), (122.364304, 176.0), (122.432564, 128.0), (122.628632, 80.0), (122.721222, 108.0), (122.835892, 64.0), (122.88443, 68.0), (123.107361, 152.0), (123.135643, 144.0), (123.885895, 68.0), (123.96344, 152.0), (124.180695, 136.0), (124.300491, 196.0), 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(929.87085, 96.0), (978.479431, 156.0), (979.450928, 160.0), (982.062561, 184.0), (991.960938, 76.0), (1020.077698, 196.0), (1027.879639, 112.0), (1028.664673, 156.0), (1037.018433, 160.0), (1067.770996, 112.0), (1073.991089, 88.0), (1083.797363, 120.0), (1085.199951, 112.0), (1104.052612, 172.0), (1109.130859, 68.0), (1134.287842, 160.0), (1137.769531, 176.0), (1144.459229, 136.0), (1150.567627, 132.0), (1152.911499, 228.0), (1166.630371, 128.0), (1167.480347, 192.0), (1189.089722, 200.0), (1204.167725, 64.0), (1211.971069, 188.0), (1213.766357, 168.0), (1233.8396, 100.0), (1238.843384, 100.0), (1243.541504, 56.0), (1249.078369, 216.0), (1252.203491, 120.0), (1256.27063, 160.0), (1260.309082, 184.0), (1264.488403, 140.0), (1274.593994, 192.0), (1279.174194, 184.0), (1290.889404, 200.0), (1297.871094, 152.0), (1305.547485, 136.0), (1310.564819, 140.0), (1313.037354, 40.0), (1319.456787, 152.0), (1320.100342, 148.0), (1323.421631, 216.0), (1323.834351, 180.0), (1335.264648, 208.0), (1346.145142, 192.0), (1346.5979, 156.0), (1348.176025, 80.0), (1353.032837, 156.0), (1353.289062, 184.0), (1355.230103, 180.0), (1372.422241, 180.0), (1374.767944, 116.0), (1379.938599, 196.0), (1385.430176, 136.0), (1394.928955, 164.0), (1410.77002, 116.0), (1412.684448, 212.0), (1414.323242, 164.0), (1414.862183, 160.0), (1418.413086, 144.0), (1423.912964, 204.0), (1428.994507, 168.0), (1429.047119, 104.0), (1432.080933, 128.0), (1433.663086, 156.0), (1433.949463, 164.0), (1442.493896, 172.0), (1442.955078, 48.0), (1445.572144, 260.0), (1452.671509, 156.0), (1456.945435, 152.0), (1459.963135, 160.0), (1480.277588, 204.0), (1480.691162, 156.0), (1487.039307, 196.0), (1487.108398, 132.0), (1495.640137, 160.0)]"
1961,CCMSLIB00000848176,3679,CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC=CC=C3)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,307.1328708880905,"[(77.038078, 2357.0), (77.081459, 81.0), (77.599342, 261.0), (78.044327, 197.0), (78.293907, 78.0), (79.011208, 134.0), (79.052795, 3578.0), (80.596893, 190.0), (81.069778, 2581.0), (83.013489, 292.0), (83.050858, 145.0), (88.299507, 196.0), (89.034325, 398.0), (91.054253, 6210.0), (92.054672, 189.0), (92.992493, 94.0), (93.021072, 300.0), (93.034569, 919.0), (93.068695, 630.0), (94.044769, 71.0), (94.315445, 237.0), (95.01329, 2522.0), (95.047241, 1706.0), (97.029915, 247.0), (97.661079, 104.0), (98.789673, 234.0), (102.046509, 501.0), (102.778442, 65.0), (102.957695, 78.0), (103.054245, 41722.0), (103.107353, 196.0), (103.485901, 103.0), (103.910149, 278.0), (104.027695, 242.0), (104.05835, 3304.0), (104.11068, 216.0), (104.17894, 224.0), (105.038399, 9560.0), (105.069717, 3684.0), (105.633759, 86.0), (106.004364, 186.0), (106.042915, 347.0), (106.072914, 189.0), (107.018936, 165.0), (107.050018, 1832.0), (107.085136, 656.0), (107.783615, 249.0), (108.014824, 206.0), (108.054367, 452.0), (109.064499, 4363.0), (109.098877, 130.0), (109.268448, 142.0), (110.065506, 287.0), (111.043808, 197.0), (111.83696, 102.0), (112.369713, 288.0), (114.045639, 100.0), (114.928215, 331.0), (115.054756, 2158.0), (116.058655, 1126.0), (117.032928, 1008.0), (117.068336, 2382.0), (118.042847, 600.0), (118.84063, 108.0), (119.010094, 128.0), (119.0485, 2664.0), (119.085495, 4310.0), (119.140289, 125.0), (119.726585, 150.0), (119.851311, 80.0), (120.052765, 209.0), (120.089645, 513.0), (121.026878, 3710.0), (121.068604, 234.0), (122.032318, 651.0), (123.009193, 1674.0), (123.078674, 288.0), (123.14402, 320.0), (125.05735, 178.0), (127.056946, 167.0), (127.87796, 185.0), (128.061768, 6286.0), (129.047287, 174.0), (129.069611, 12769.0), (130.037338, 120.0), (130.07309, 1533.0), (130.942337, 79.0), (131.01265, 2645.0), (131.049271, 36796.0), (131.085602, 1014.0), (131.373123, 286.0), (132.012955, 120.0), (132.056137, 6279.0), (132.984039, 131.0), (133.027817, 10451.0), (133.066483, 1247.0), (133.130997, 332.0), (133.159927, 145.0), (134.032608, 2282.0), (135.043747, 2045.0), (135.080948, 512.0), (136.048019, 442.0), (137.025589, 1303.0), (138.029343, 144.0), (141.071182, 2108.0), (141.333298, 208.0), (142.030319, 420.0), (143.040359, 173.0), (143.083069, 268.0), (144.056412, 2517.0), (145.02832, 1755.0), (145.062302, 937.0), (145.1008, 301.0), (146.034943, 1815.0), (146.070587, 438.0), (147.00708, 418.0), (147.044586, 3336.0), (147.080338, 18450.0), (147.475266, 92.0), (148.087509, 502.0), (149.023499, 39146.0), (149.133789, 129.0), (150.026276, 3362.0), (150.068634, 206.0), (150.818542, 189.0), (151.038391, 4614.0), (151.175797, 161.0), (152.041367, 182.0), (152.062332, 856.0), (152.143417, 91.0), (152.269775, 103.0), (152.604095, 108.0), (153.069702, 3208.0), (153.343277, 206.0), (153.370743, 131.0), (154.074844, 580.0), (155.060898, 3306.0), (155.089844, 338.0), (155.12117, 276.0), (155.166016, 140.0), (155.868515, 62.0), (156.065109, 692.0), (157.064575, 6278.0), (157.101318, 127.0), (157.932495, 68.0), (158.070496, 1116.0), (158.171463, 234.0), (159.04541, 1544.0), (159.087631, 125.0), (159.41008, 84.0), (159.779022, 187.0), (160.011551, 746.0), (160.052338, 15782.0), (160.638824, 106.0), (160.723373, 97.0), (161.024048, 41696.0), (161.058838, 14316.0), (161.107056, 62.0), (161.313736, 113.0), (161.999847, 183.0), (162.028351, 4233.0), (162.062927, 2196.0), (162.352722, 121.0), (162.701096, 250.0), (162.804688, 281.0), (163.007812, 136.0), (163.040131, 6559.0), (163.507584, 115.0), (163.96199, 78.0), (164.018219, 108.0), (164.045349, 1334.0), (165.055847, 436.0), (165.07103, 404.0), (165.232025, 116.0), (166.036102, 262.0), (166.078278, 305.0), (167.033829, 12689.0), (167.083313, 301.0), (168.037369, 1529.0), (168.849899, 143.0), (169.076447, 622.0), (169.103806, 237.0), (170.07843, 187.0), (171.044083, 232.0), (171.288849, 102.0), (172.046005, 61.0), (172.953613, 283.0), (173.028198, 629.0), (173.056412, 141.0), (173.091766, 199.0), (173.493851, 79.0), (174.031754, 1770.0), (174.07338, 237.0), (174.485229, 166.0), (175.03862, 5779.0), (175.075348, 9012.0), (175.302933, 83.0), (175.455185, 86.0), (176.037216, 481.0), (176.061722, 420.0), (177.052734, 219.0), (177.351608, 80.0), (177.504349, 61.0), (177.560318, 87.0), (178.028214, 132.0), (178.073486, 467.0), (179.032715, 1149.0), (179.060806, 184.0), (179.085449, 503.0), (179.141632, 278.0), (179.737381, 110.0), (181.064499, 2212.0), (181.09964, 199.0), (182.028152, 189.0), (182.070923, 140.0), (183.08316, 421.0), (185.059326, 11498.0), (186.028381, 215.0), (186.064835, 1017.0), (186.673065, 239.0), (187.037827, 352.0), (187.078491, 149.0), (187.124222, 198.0), (187.245956, 139.0), (187.935379, 186.0), (188.046432, 5941.0), (189.052231, 633.0), (189.598343, 140.0), (189.661469, 172.0), (190.073181, 385.0), (190.67215, 58.0), (191.082352, 537.0), (192.042862, 1268.0), (192.095718, 405.0), (193.049088, 239.0), (193.084427, 669.0), (194.073318, 206.0), (195.085388, 124.0), (196.086441, 374.0), (197.062088, 542.0), (197.860794, 210.0), (201.053772, 1707.0), (201.09198, 113.0), (201.380173, 84.0), (201.473709, 99.0), (201.658524, 96.0), (201.943848, 89.0), (202.075424, 413.0), (202.522842, 111.0), (202.634445, 147.0), (202.698608, 121.0), (202.753799, 80.0), (202.798035, 60.0), (202.822144, 180.0), (202.891266, 569.0), (202.936798, 320.0), (203.001968, 161.0), (203.070801, 239303.0), (203.138016, 160.0), (203.165268, 229.0), (203.211807, 76.0), (203.361969, 341.0), (203.53627, 206.0), (203.797043, 69.0), (203.929535, 161.0), (204.074097, 20049.0), (204.222229, 60.0), (204.377975, 72.0), (204.684265, 220.0), (205.076508, 578.0), (205.149063, 79.0), (205.483337, 161.0), (205.654358, 87.0), (205.708893, 302.0), (205.744644, 65.0), (205.936157, 113.0), (206.051224, 96.0), (207.079742, 436.0), (209.081299, 207.0), (209.103668, 168.0), (209.133728, 153.0), (210.066422, 169.0), (213.641754, 59.0), (213.933594, 90.0), (216.093872, 350.0), (216.378876, 131.0), (216.446732, 148.0), (217.1017, 169.0), (218.111176, 107.0), (219.084961, 396.0), (219.126511, 139.0), (220.082306, 272.0), (221.076675, 728.0), (222.547073, 96.0), (223.076981, 273.0), (223.118439, 91.0), (225.066849, 252.0), (226.075516, 146.0), (227.087662, 982.0), (228.092285, 1341.0), (229.099625, 1283.0), (231.041397, 144.0), (231.081009, 613.0), (232.083099, 248.0), (233.091293, 415.0), (233.135025, 205.0), (234.772339, 107.0), (235.075272, 512.0), (236.091171, 197.0), (237.094315, 847.0), (237.134354, 393.0), (239.062347, 282.0), (240.083618, 239.0), (241.090744, 553.0), (243.057465, 172.0), (243.12323, 515.0), (245.099838, 800.0), (246.104675, 631.0), (247.036301, 140.0), (247.074936, 587.0), (247.110367, 330.0), (248.077393, 144.0), (249.090332, 176.0), (250.064423, 106.0), (251.074387, 667.0), (251.111969, 103.0), (251.147812, 134.0), (253.083649, 852.0), (255.089722, 272.0), (256.091187, 336.0), (259.536255, 73.0), (261.127197, 1340.0), (261.481964, 187.0), (263.166565, 117.0), (264.112671, 248.0), (265.087433, 1534.0), (265.121796, 1872.0), (266.039642, 149.0), (266.083069, 60.0), (266.128235, 236.0), (271.112579, 1119.0), (271.170898, 205.0), (272.121216, 184.0), (273.091949, 471.0), (274.092773, 1148.0), (275.0979, 186.0), (277.086945, 330.0), (279.102142, 222.0), (279.141724, 563.0), (288.113617, 77.0), (289.124573, 4380.0), (290.124756, 161.0), (292.107635, 451.0), (301.740997, 239.0), (305.292847, 101.0), (306.828461, 106.0), (306.877075, 240.0), (307.026245, 164.0), (307.133575, 67845.0), (307.203949, 269.0), (307.49884, 69.0), (307.70755, 76.0), (307.894928, 142.0), (308.074005, 227.0), (308.137604, 7565.0), (308.42984, 91.0), (309.613098, 97.0), (498.414612, 154.0), (1002.372986, 155.0), (1202.95105, 315.0), (1404.161865, 163.0), (1758.657471, 268.0), (1784.237183, 316.0), (1817.314209, 185.0), (1858.395752, 224.0), (1905.72522, 262.0), (1915.998779, 204.0), (1919.968872, 254.0), (1953.510864, 334.0)]"
1995,CCMSLIB00000478447,3706,CC(=C)C1C(C=C2C(O1)CCC3(C2(CCC4C3(C5=C(C4)C6=C(N5)C=CC7=C6C8C(CC8C(C)(C)O)C(=C)C7)C)O)C)O,[M + H]+,Q-ToF (LCMS),P,,,570.3577854360906,"[(93.071503, 284.0), (105.069809, 464.0), (107.08448, 348.0), (111.080872, 336.0), (119.084663, 416.0), (121.070168, 316.0), (123.080238, 504.0), (129.069336, 520.0), (131.083649, 428.0), (133.102829, 400.0), (134.105209, 552.0), (135.118286, 444.0), (145.098602, 772.0), (147.083954, 276.0), (147.114365, 304.0), (149.09201, 268.0), (152.060852, 504.0), (155.08551, 384.0), (156.090149, 252.0), (157.100983, 1304.0), (158.107178, 416.0), (159.114029, 948.0), (163.109283, 404.0), (166.079178, 348.0), (167.082275, 408.0), (168.087906, 488.0), (169.099792, 440.0), (170.101318, 736.0), (171.116623, 868.0), (173.130951, 712.0), (175.109787, 340.0), (177.124847, 264.0), (179.103302, 372.0), (180.080032, 1708.0), (181.086792, 500.0), (182.095276, 1568.0), (183.104248, 344.0), (183.114059, 356.0), (184.122742, 320.0), (185.090744, 388.0), (185.129898, 408.0), (186.099533, 288.0), (186.137268, 268.0), (187.115677, 356.0), (187.149033, 332.0), (188.150604, 288.0), (189.126511, 420.0), (191.068771, 404.0), (191.105164, 380.0), (191.138229, 300.0), (192.080185, 1164.0), (193.088104, 5864.0), (194.095947, 33900.0), (195.099289, 7220.0), (196.112106, 1420.0), (197.131668, 392.0), (201.128387, 612.0), (204.077591, 388.0), (205.08754, 524.0), (205.118835, 308.0), (206.095932, 4120.0), (207.103195, 972.0), (208.075363, 600.0), (208.111435, 4516.0), (209.074188, 392.0), (209.112, 364.0), (210.090836, 9584.0), (211.094421, 1456.0), (212.103439, 364.0), (215.141861, 1268.0), (217.090805, 384.0), (217.152512, 428.0), (218.097488, 1416.0), (219.102646, 1808.0), (219.133804, 348.0), (220.110748, 2420.0), (221.120392, 408.0), (222.132416, 512.0), (223.136902, 272.0), (224.10881, 652.0), (225.110611, 264.0), (227.136871, 416.0), (230.096786, 316.0), (231.099792, 392.0), (232.109726, 1356.0), (233.118011, 1880.0), (233.151291, 504.0), (234.086166, 664.0), (234.127213, 1420.0), (236.106567, 1120.0), (236.139481, 340.0), (238.136642, 284.0), (239.141678, 660.0), (241.171951, 264.0), (244.110718, 308.0), (245.118439, 2124.0), (246.096176, 388.0), (246.126633, 4368.0), (247.13179, 2688.0), (248.105087, 1196.0), (248.142059, 1848.0), (249.146973, 1180.0), (250.121765, 408.0), (250.15799, 1040.0), (253.159546, 436.0), (257.119446, 588.0), (258.128296, 776.0), (259.13324, 556.0), (260.142731, 1800.0), (261.146027, 880.0), (262.119202, 1160.0), (262.158569, 85400.0), (263.126312, 628.0), (263.161346, 16736.0), (264.168396, 2092.0), (265.1745, 628.0), (266.157898, 352.0), (268.177429, 364.0), (270.129547, 268.0), (271.130188, 684.0), (272.142181, 1484.0), (273.146942, 436.0), (274.120483, 376.0), (274.155273, 1060.0), (275.126923, 360.0), (276.13504, 780.0), (276.174713, 668.0), (277.174896, 348.0), (278.154175, 300.0), (280.168152, 5088.0), (281.17041, 1452.0), (284.140717, 564.0), (285.150879, 512.0), (286.156891, 684.0), (288.14209, 612.0), (289.143799, 300.0), (289.17984, 308.0), (290.153564, 712.0), (291.185883, 380.0), (292.16687, 260.0), (294.176453, 408.0), (295.189026, 268.0), (296.138947, 860.0), (298.164215, 452.0), (300.135681, 428.0), (300.168335, 672.0), (301.172852, 348.0), (302.148865, 736.0), (302.186768, 568.0), (304.173309, 800.0), (309.152863, 368.0), (310.157837, 304.0), (312.18045, 392.0), (314.148346, 372.0), (314.188263, 1776.0), (315.196289, 476.0), (316.204285, 668.0), (318.183868, 872.0), (320.143829, 512.0), (322.165161, 604.0), (323.160767, 312.0), (324.176117, 1168.0), (325.173584, 352.0), (327.191956, 344.0), (328.158569, 384.0), (330.181335, 744.0), (330.217255, 320.0), (332.207428, 464.0), (334.160736, 444.0), (336.173584, 704.0), (337.172089, 336.0), (338.193268, 404.0), (339.194427, 348.0), (340.202332, 364.0), (341.213715, 504.0), (342.21933, 628.0), (343.225372, 416.0), (344.194702, 380.0), (348.170959, 372.0), (349.184113, 416.0), (350.183624, 728.0), (351.195801, 260.0), (352.167816, 560.0), (352.202667, 1280.0), (353.177704, 732.0), (353.206207, 444.0), (354.18515, 540.0), (359.217407, 452.0), (362.190094, 784.0), (364.19928, 304.0), (365.173492, 468.0), (365.207977, 512.0), (366.179352, 588.0), (367.186005, 540.0), (368.196808, 344.0), (370.219482, 800.0), (374.193207, 348.0), (376.204468, 624.0), (377.212311, 252.0), (378.178772, 444.0), (378.220337, 420.0), (379.194153, 1776.0), (380.200134, 12936.0), (380.274109, 408.0), (381.203674, 3976.0), (382.208069, 548.0), (383.219513, 396.0), (384.182281, 308.0), (392.222992, 316.0), (393.20105, 560.0), (394.21463, 2172.0), (395.225403, 776.0), (396.226349, 1340.0), (397.199554, 2148.0), (398.210266, 3004.0), (399.211639, 888.0), (403.223785, 324.0), (406.192993, 280.0), (408.228058, 616.0), (409.205139, 276.0), (410.208649, 348.0), (411.21875, 708.0), (412.225494, 16512.0), (412.830078, 308.0), (413.229584, 6856.0), (414.233582, 1240.0), (415.24408, 492.0), (418.245911, 416.0), (422.247681, 376.0), (426.236633, 752.0), (431.255402, 388.0), (432.234009, 1104.0), (433.238373, 260.0), (434.240692, 332.0), (438.273163, 280.0), (446.255341, 752.0), (447.244202, 560.0), (448.261505, 1140.0), (449.255951, 792.0), (450.241608, 4908.0), (451.243561, 2520.0), (452.244293, 1004.0), (454.236938, 396.0), (460.273041, 260.0), (464.289124, 2824.0), (465.268982, 996.0), (466.271393, 1000.0), (467.2453, 3020.0), (467.765686, 276.0), (468.252167, 34548.0), (469.256805, 14052.0), (469.331329, 272.0), (470.259216, 2988.0), (471.259033, 488.0), (471.923096, 260.0), (478.275452, 508.0), (481.302399, 256.0), (482.203735, 392.0), (482.268616, 95484.0), (483.273987, 78468.0), (483.675232, 260.0), (484.017456, 284.0), (484.123047, 280.0), (484.279602, 29092.0), (484.456238, 336.0), (485.284332, 8404.0), (486.287231, 1592.0), (487.06308, 376.0), (496.282928, 804.0), (497.29306, 852.0), (506.337921, 352.0), (516.326599, 1128.0), (517.328369, 560.0), (534.335266, 2808.0), (535.339417, 1612.0), (536.338989, 460.0), (552.34668, 53180.0), (552.729431, 252.0), (553.349121, 21640.0), (553.664917, 292.0), (554.35199, 5056.0), (555.352173, 556.0), (556.378418, 440.0), (569.347351, 1604.0), (570.179199, 280.0), (570.356995, 15492.0), (571.360107, 6496.0), (572.363281, 1976.0), (573.354309, 312.0)]"
2008,CCMSLIB00000085350,3717,C1=CC(=CC=C1NC(=O)CCC(=O)O)S(=O)(=O)NC2=NC=CS2,[M + H]+,Unknown (LCMS),P,,,356.0369389680905,"[(48.414417, 60.0), (48.658478, 120.0), (48.944916, 124.0), (49.906254, 128.0), (52.316654, 200.0), (52.498211, 164.0), (54.19912, 160.0), (54.538143, 108.0), (54.825157, 156.0), (55.0686, 108.0), (56.283463, 232.0), (58.021389, 108.0), (58.733112, 68.0), (62.70779, 148.0), (63.297081, 172.0), (65.129669, 128.0), (66.132637, 72.0), (67.210144, 212.0), (68.084335, 180.0), (68.42144, 184.0), (68.492249, 196.0), (69.055122, 136.0), (72.546799, 160.0), (72.904953, 80.0), (73.196152, 116.0), (73.366241, 224.0), (74.705505, 164.0), (76.336601, 144.0), (80.572678, 140.0), (81.258408, 176.0), (82.486671, 152.0), (83.554855, 76.0), (84.150856, 36.0), (84.240349, 144.0), (88.258698, 212.0), (88.796173, 192.0), (89.938301, 156.0), (91.2873, 160.0), (92.009468, 192.0), (92.054428, 184.0), (92.850479, 20.0), (94.034714, 152.0), (94.067932, 228.0), (94.57592, 232.0), (96.345573, 132.0), (97.040375, 168.0), (99.201218, 148.0), (100.0075, 244.0), (100.238739, 60.0), (100.529892, 152.0), (101.016853, 284.0), (101.341766, 124.0), (101.716805, 80.0), (102.022156, 92.0), (102.068398, 148.0), (103.011658, 144.0), (103.77668, 48.0), (104.050034, 248.0), (108.046104, 1508.0), (109.053093, 188.0), (110.060257, 744.0), (110.188828, 76.0), (110.575691, 52.0), (111.62677, 116.0), (111.967697, 56.0), (114.168777, 144.0), (115.035995, 80.0), (115.696587, 104.0), (116.103714, 188.0), (116.533043, 100.0), (117.056236, 332.0), (117.275497, 112.0), (118.064369, 580.0), (118.951927, 188.0), (118.980156, 200.0), (119.069183, 196.0), (120.048538, 200.0), (120.079239, 160.0), (121.047226, 156.0), (121.727036, 164.0), (122.063522, 424.0), (122.514465, 236.0), (123.110016, 188.0), (123.448135, 64.0), (123.99054, 168.0), (126.751755, 184.0), (130.890228, 208.0), (131.928375, 180.0), (132.045242, 532.0), (134.060013, 160.0), (136.029114, 196.0), (136.074005, 176.0), (140.01535, 504.0), (140.070068, 44.0), (140.157242, 104.0), (141.023361, 172.0), (141.802078, 48.0), (142.212402, 112.0), (144.05072, 208.0), (146.060257, 2260.0), (146.086014, 240.0), (146.117279, 52.0), (146.704926, 52.0), (146.912323, 40.0), (147.068741, 424.0), (147.891006, 136.0), (149.252029, 152.0), (149.269043, 80.0), (150.956558, 172.0), (152.061478, 172.0), (156.010239, 1156.0), (156.041214, 152.0), (156.972473, 184.0), (157.014877, 176.0), (157.052292, 224.0), (158.009079, 152.0), (164.071732, 1152.0), (164.211014, 204.0), (165.068604, 172.0), (165.110046, 220.0), (167.788315, 172.0), (167.894043, 132.0), (170.049225, 80.0), (173.057632, 140.0), (174.053268, 604.0), (174.17485, 40.0), (175.054916, 184.0), (176.081848, 240.0), (177.004807, 140.0), (177.073669, 40.0), (182.066483, 76.0), (182.345901, 180.0), (186.133545, 144.0), (188.028305, 148.0), (188.369629, 96.0), (190.045578, 132.0), (192.064545, 3544.0), (192.103745, 208.0), (192.368027, 92.0), (192.401154, 76.0), (192.624847, 88.0), (193.066345, 796.0), (194.063995, 148.0), (194.227615, 156.0), (198.197723, 60.0), (202.063705, 332.0), (202.100357, 344.0), (202.227798, 64.0), (202.672424, 112.0), (202.78862, 36.0), (204.103043, 168.0), (204.276535, 36.0), (208.060532, 256.0), (208.112015, 188.0), (208.4711, 236.0), (210.184509, 56.0), (210.493378, 156.0), (211.103134, 112.0), (213.81279, 160.0), (220.08046, 264.0), (222.021713, 132.0), (225.284058, 148.0), (227.131073, 148.0), (227.971756, 212.0), (228.12204, 136.0), (232.322815, 88.0), (237.128601, 64.0), (237.987564, 120.0), (238.014893, 224.0), (240.031784, 156.0), (241.067978, 180.0), (241.785461, 56.0), (244.046921, 136.0), (256.026337, 400.0), (257.031738, 312.0), (258.034882, 180.0), (268.928528, 128.0), (271.142792, 156.0), (272.052124, 144.0), (272.908936, 72.0), (280.353912, 100.0), (289.173676, 148.0), (295.055328, 192.0), (300.968567, 132.0), (316.041931, 148.0), (322.882874, 140.0), (338.031738, 128.0), (339.023621, 104.0), (356.032104, 332.0), (357.105988, 168.0), (359.245575, 116.0), (487.185516, 20.0), (638.934204, 96.0), (702.041748, 228.0), (873.255066, 52.0), (892.564514, 164.0), (895.8797, 252.0), (984.641418, 20.0), (1026.97937, 188.0), (1038.370728, 212.0), (1159.296021, 180.0), (1164.798706, 32.0), (1167.551392, 212.0), (1181.631714, 168.0), (1193.950928, 100.0), (1202.956665, 160.0), (1225.720093, 164.0), (1246.348999, 228.0), (1247.016602, 128.0), (1256.290527, 280.0), (1262.089111, 180.0), (1297.440674, 208.0), (1349.368652, 180.0), (1366.899536, 160.0), (1408.336914, 192.0), (1417.292114, 200.0), (1418.446289, 184.0), (1433.425537, 76.0), (1438.931885, 144.0), (1454.109863, 128.0), (1457.61084, 204.0), (1472.504761, 160.0), (1476.486694, 204.0), (1494.01416, 112.0)]"
2023,CCMSLIB00000081076,3728,CC(C1CCC(OO1)(C)CCC2C(=C)CC3CC(=C)CCC3C2(C)C)C(=O)O,[M + H]+,Q-ToF (LCMS),P,,,391.2842861480905,"[(105.070145, 5338.865234), (106.073753, 2607.111084), (107.085777, 4469.47998), (108.089462, 2862.508057), (109.064545, 1219.529053), (109.101669, 4824.266113), (110.104744, 2131.51709), (111.080711, 1560.349976), (113.060028, 1219.754028), (117.068817, 1007.640991), (119.085655, 4228.76416), (120.089241, 2207.241943), (121.101227, 4147.330078), (122.104439, 2169.056885), (123.115623, 1224.689941), (124.120087, 1002.409973), (125.096786, 1082.551025), (127.07518, 1572.906982), (131.085724, 2130.750977), (132.088776, 1882.92395), (133.101059, 4051.915039), (134.104706, 2915.184082), (135.116241, 1882.609009), (136.120209, 1581.093018), (137.132294, 848.575378), (143.0849, 1366.790039), (144.088531, 1021.177002), (145.100662, 2648.881104), (146.104996, 2502.188965), (147.116425, 4346.265137), (148.119736, 4172.413086), (150.136169, 1299.738037), (153.090469, 4116.88916), (154.094086, 2400.306885), (155.085266, 1030.649048), (157.100311, 1705.369995), (158.104691, 1726.248047), (159.11705, 3144.082031), (160.120102, 2665.306885), (161.13205, 3297.030029), (162.135864, 2957.983887), (163.112045, 1385.756958), (163.147964, 2086.562012), (164.114731, 1520.47998), (164.15155, 1340.04895), (169.100479, 1803.344971), (170.104706, 1692.119019), (171.116562, 1977.436035), (172.120407, 1848.860962), (173.132706, 2651.562012), (174.134949, 2576.256104), (175.147797, 1985.437012), (176.151093, 2496.846924), (183.115814, 1456.899048), (184.119919, 1949.13501), (185.132111, 1579.099976), (186.135681, 2603.283936), (187.14798, 2408.593994), (188.152176, 2876.218018), (189.163788, 4571.119141), (190.167206, 4819.450195), (197.131882, 1623.282959), (198.136475, 1953.21106), (199.14769, 1492.113037), (200.151627, 1900.031982), (201.1642, 3056.802979), (202.166473, 3778.655029), (203.14325, 1042.785034), (204.146271, 927.706116), (211.147491, 1860.171997), (212.151764, 4051.27002), (214.167328, 2353.029053), (215.177933, 1348.13501), (216.145767, 1239.883057), (216.182358, 1853.488037), (225.162796, 1744.699951), (226.167114, 3433.404053), (227.178574, 1833.526001), (228.182877, 4836.90918), (229.158173, 1346.422974), (230.162415, 2555.808105), (230.198792, 1846.909058), (242.198776, 1983.371948), (243.172729, 860.536621), (244.177536, 1551.229004), (244.213928, 936.574402), (246.193512, 1019.268982), (257.226349, 990.366211), (258.229767, 2638.528076), (267.209412, 1024.246948), (268.214508, 7949.626953), (285.220734, 3183.427002), (286.224365, 17344.419922), (303.230896, 1360.980957), (304.235382, 6154.048828), (374.277679, 4718.897949), (392.288239, 14331.589844)]"
2028,CCMSLIB00000223885,3732,C(C(C(C(C(CO)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,183.0863146200905,"[(45.568398, 164.0), (46.723034, 140.0), (47.922421, 160.0), (59.007324, 192.0), (61.196793, 232.0), (64.288193, 160.0), (70.266716, 204.0), (71.234367, 180.0), (77.987442, 152.0), (80.562271, 152.0), (81.76545, 160.0), (89.751633, 192.0), (91.05172, 148.0), (92.445335, 224.0), (93.039528, 184.0), (95.015823, 172.0), (95.047737, 216.0), (99.040619, 164.0), (101.319595, 224.0), (102.09269, 132.0), (104.050407, 176.0), (105.110855, 180.0), (107.04393, 144.0), (108.050407, 216.0), (109.598045, 184.0), (110.608871, 164.0), (111.042046, 208.0), (113.069427, 184.0), (116.738968, 168.0), (120.902229, 172.0), (121.062042, 172.0), (122.067116, 200.0), (123.043671, 436.0), (124.067551, 164.0), (129.053848, 144.0), (131.416077, 184.0), (132.972198, 168.0), (133.02269, 168.0), (134.555939, 168.0), (136.0755, 652.0), (137.077271, 432.0), (139.041718, 144.0), (147.064362, 224.0), (149.02417, 492.0), (149.063675, 116.0), (150.02037, 160.0), (150.061813, 164.0), (165.054016, 852.0), (166.056381, 196.0), (167.033035, 280.0), (168.03717, 176.0), (181.041504, 536.0), (181.084702, 356.0), (182.054855, 156.0), (182.126297, 184.0), (182.189636, 468.0), (183.19194, 140.0), (184.163025, 196.0), (185.036484, 156.0), (185.096054, 228.0), (242.75882, 228.0), (280.05426, 176.0), (1369.991699, 156.0), (1402.226074, 180.0), (1496.074585, 216.0), (1508.564331, 252.0), (1567.454834, 144.0), (1718.603149, 168.0), (1769.755615, 140.0), (1785.279663, 184.0), (1812.241211, 164.0), (1836.307373, 180.0), (1917.921631, 160.0), (1981.884766, 196.0)]"
2037,CCMSLIB00000079712,3740,CCOC1=CC=C(C=C1)NC(=O)C2CCC(=O)N2C3C4=CC=CC=C4C(=O)O3,[M + H]+,Unknown (LCMS),P,,,381.145,"[(95.035767, 64.0), (95.352982, 168.0), (95.498108, 208.0), (95.651817, 168.0), (95.780334, 160.0), (96.353851, 148.0), (96.385109, 168.0), (96.561043, 132.0), (96.670601, 176.0), (96.846794, 156.0), (96.876175, 200.0), (97.03492, 192.0), (97.182014, 164.0), (97.372421, 244.0), (97.445099, 208.0), (97.529602, 236.0), (97.563019, 188.0), (97.681007, 132.0), (98.055107, 184.0), (98.441765, 224.0), (98.530647, 232.0), (98.635384, 164.0), (98.771812, 92.0), (98.940018, 180.0), (99.217369, 120.0), (99.383965, 176.0), (99.755341, 136.0), (99.8647, 120.0), (100.16526, 176.0), (100.306732, 60.0), (101.331909, 60.0), (101.377998, 168.0), (101.553749, 132.0), (101.565346, 160.0), (101.815323, 176.0), (101.880409, 212.0), (102.118797, 192.0), (102.787621, 160.0), (102.997581, 120.0), (103.377663, 128.0), (103.436356, 188.0), (103.949112, 124.0), (104.02623, 196.0), (104.101357, 52.0), (104.121658, 52.0), (104.391945, 132.0), (104.43058, 36.0), (104.77459, 176.0), (104.845901, 124.0), (104.894821, 220.0), (105.034454, 9784.0), (105.080399, 32.0), (105.108963, 40.0), (105.129364, 112.0), (105.151817, 208.0), (105.215096, 48.0), (105.28656, 40.0), (105.417297, 72.0), (105.437737, 76.0), (105.53994, 164.0), (105.689255, 68.0), (105.771118, 52.0), (105.787491, 160.0), (105.943123, 264.0), (106.038116, 880.0), (106.07222, 32.0), (106.275246, 200.0), (106.505173, 192.0), (106.552422, 76.0), (106.720947, 136.0), (106.842293, 120.0), (106.901962, 104.0), (106.992523, 216.0), (107.557343, 36.0), (107.582115, 152.0), (108.043816, 196.0), (108.202309, 112.0), (108.430161, 60.0), (108.921883, 212.0), (108.953049, 164.0), (109.346039, 128.0), (109.656357, 184.0), (109.793953, 228.0), (109.877144, 172.0), (110.186371, 108.0), (110.282494, 188.0), (111.149483, 144.0), (111.504379, 128.0), (111.619995, 152.0), (111.916679, 176.0), (112.217972, 44.0), (112.289665, 156.0), (113.185669, 236.0), (113.514107, 128.0), (113.649864, 180.0), (113.673203, 216.0), (113.711403, 200.0), (114.402206, 148.0), (114.508667, 176.0), (114.608788, 124.0), (114.740929, 152.0), (115.054321, 244.0), (115.114319, 36.0), (115.509705, 96.0), (116.360466, 172.0), (116.512947, 180.0), (116.674126, 200.0), (116.693474, 132.0), (116.783791, 100.0), (116.938705, 88.0), (117.06572, 164.0), (118.034599, 104.0), (118.610466, 140.0), (118.822983, 88.0), (119.270325, 216.0), (119.305107, 36.0), (119.359459, 176.0), (119.513893, 180.0), (119.894859, 172.0), (120.538704, 204.0), (120.663292, 200.0), (120.678596, 128.0), (121.039619, 144.0), (121.388023, 72.0), (121.833572, 44.0), (121.96981, 248.0), (122.231522, 204.0), (122.524345, 84.0), (122.581635, 196.0), (122.669792, 52.0), (122.760185, 164.0), (122.841789, 200.0), (123.597366, 72.0), (124.672836, 188.0), (124.763969, 216.0), (126.141617, 184.0), (126.278008, 212.0), (126.792931, 100.0), (126.990227, 176.0), (127.077713, 92.0), (127.095665, 48.0), (128.416168, 124.0), (128.46579, 76.0), (128.601166, 156.0), (128.899261, 20.0), (129.156998, 92.0), (129.31311, 216.0), (129.78656, 128.0), (129.958939, 224.0), (130.030411, 156.0), (130.058792, 128.0), (130.426758, 196.0), (130.635956, 160.0), (130.740616, 140.0), (130.863525, 164.0), (130.895401, 184.0), (131.041183, 160.0), (131.057129, 92.0), (131.173355, 112.0), (131.202988, 212.0), (131.240463, 228.0), (131.273666, 116.0), (131.305603, 324.0), (131.339813, 48.0), (131.679886, 132.0), (131.887802, 220.0), (131.933517, 232.0), (132.045258, 104.0), (132.093597, 144.0), (132.169083, 200.0), (132.313278, 244.0), (132.402573, 92.0), (132.528564, 176.0), (132.551483, 204.0), (132.707336, 112.0), (132.80365, 160.0), (132.837128, 208.0), (132.863297, 152.0), (132.885239, 184.0), (132.91835, 32.0), (132.943604, 184.0), (132.971924, 164.0), (132.998154, 104.0), (133.001434, 180.0), (133.029388, 56200.0), (133.085556, 152.0), (133.141022, 136.0), (133.157104, 80.0), (133.175476, 104.0), (133.193756, 124.0), (133.223709, 84.0), (133.273178, 76.0), (133.287704, 276.0), (133.324814, 60.0), (133.3414, 144.0), (133.370453, 72.0), (133.40538, 72.0), (133.445831, 96.0), (133.465027, 72.0), (133.593124, 40.0), (133.63063, 92.0), (133.684113, 124.0), (133.711166, 44.0), (133.734177, 72.0), (133.763489, 88.0), (133.794342, 60.0), (133.893036, 96.0), (133.969055, 56.0), (133.987473, 156.0), (134.032501, 5072.0), (134.067978, 60.0), (134.076691, 56.0), (134.116516, 120.0), (134.139236, 112.0), (134.220261, 56.0), (134.24794, 56.0), (134.268036, 84.0), (134.310211, 40.0), (134.360123, 56.0), (134.614838, 56.0), (134.658722, 52.0), (134.702606, 84.0), (134.755737, 140.0), (134.774231, 116.0), (134.829681, 132.0), (134.850479, 60.0), (134.90596, 32.0), (134.931381, 128.0), (134.975311, 176.0), (134.99382, 112.0), (135.034897, 572.0), (135.072449, 48.0), (135.176559, 128.0), (135.20433, 52.0), (135.364059, 76.0), (136.039658, 152.0), (136.066589, 120.0), 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(171.062805, 276.0), (171.170685, 44.0), (171.71756, 136.0), (172.085876, 172.0), (172.621521, 128.0), (173.037552, 144.0), (174.053284, 200.0), (174.091614, 172.0), (174.309647, 180.0), (176.072708, 320.0), (176.185577, 136.0), (177.069031, 208.0), (178.066223, 220.0), (180.039642, 188.0), (180.079697, 120.0), (181.093811, 100.0), (182.070404, 196.0), (183.530746, 248.0), (184.046097, 176.0), (184.678452, 28.0), (188.06662, 160.0), (188.088455, 40.0), (196.075668, 224.0), (197.005447, 48.0), (197.058533, 136.0), (198.054031, 836.0), (199.058411, 92.0), (202.084213, 188.0), (204.09819, 288.0), (205.110092, 308.0), (207.924469, 44.0), (210.082458, 136.0), (210.166122, 124.0), (212.683838, 248.0), (216.061188, 264.0), (219.11441, 92.0), (221.984406, 72.0), (223.059891, 452.0), (223.954773, 196.0), (224.06929, 1940.0), (224.386856, 72.0), (224.538925, 72.0), (224.720886, 44.0), (225.075104, 656.0), (225.721481, 80.0), (226.038559, 96.0), (226.086441, 156.0), (227.522156, 68.0), 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204.0), (1021.047119, 80.0), (1024.407837, 152.0), (1025.159546, 124.0), (1026.944702, 124.0), (1027.499634, 52.0), (1034.145264, 136.0), (1036.046997, 204.0), (1037.911987, 132.0), (1040.093262, 252.0), (1047.474976, 172.0), (1047.635986, 200.0), (1048.841064, 164.0), (1052.33667, 136.0), (1065.83667, 116.0), (1072.695068, 184.0), (1081.62439, 36.0), (1088.718262, 180.0), (1091.747803, 252.0), (1093.116089, 208.0), (1095.354492, 112.0), (1096.474609, 204.0), (1097.746948, 224.0), (1098.861572, 60.0), (1101.951416, 168.0), (1111.38623, 144.0), (1111.850708, 164.0), (1116.980713, 188.0), (1119.062866, 188.0), (1124.688599, 196.0), (1126.358521, 160.0), (1126.585693, 144.0), (1128.79126, 196.0), (1132.029907, 160.0), (1133.724731, 80.0), (1133.959351, 144.0), (1140.483032, 236.0), (1140.630981, 160.0), (1142.231323, 76.0), (1147.005371, 180.0), (1147.484009, 176.0), (1148.124512, 204.0), (1153.485352, 168.0), (1157.67334, 112.0), (1160.71582, 268.0), (1162.255615, 140.0), (1162.812012, 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204.0), (1434.733521, 200.0), (1441.26001, 160.0), (1441.343018, 180.0), (1442.083618, 176.0), (1442.257446, 164.0), (1443.232666, 252.0), (1443.550293, 224.0), (1447.507812, 112.0), (1447.765259, 132.0), (1447.984863, 176.0), (1448.128784, 144.0), (1448.871094, 180.0), (1449.015137, 224.0), (1451.485962, 140.0), (1458.606567, 232.0), (1460.218994, 224.0), (1461.535034, 96.0), (1461.801392, 184.0), (1464.564941, 132.0), (1467.963867, 64.0), (1469.245239, 252.0), (1469.519897, 60.0), (1470.14563, 152.0), (1470.992798, 136.0), (1474.047729, 168.0), (1478.146362, 172.0), (1480.197754, 216.0), (1480.297241, 160.0), (1480.886963, 196.0), (1481.10144, 148.0), (1481.668335, 144.0), (1482.802368, 144.0), (1482.855957, 180.0), (1484.005859, 104.0), (1484.182129, 104.0), (1484.327881, 196.0), (1484.511841, 124.0), (1484.688232, 156.0), (1484.803345, 148.0), (1487.304443, 156.0), (1488.141235, 220.0), (1489.024292, 160.0), (1490.722046, 172.0), (1492.643799, 144.0), (1493.589722, 160.0), (1494.405151, 208.0), (1495.651855, 184.0), (1495.959717, 48.0), (1496.044434, 192.0), (1496.822021, 228.0), (1500.111694, 152.0), (1503.034668, 276.0), (1503.343384, 168.0)]"
2042,CCMSLIB00000848766,3744,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)COC6C(C(C(CO6)O)O)O)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,713.2287408920905,"[(71.048714, 4078.0), (71.313385, 207.0), (71.9618, 361.0), (72.053169, 379.0), (73.028862, 4792.0), (75.04493, 1254.0), (75.428322, 332.0), (76.77047, 310.0), (79.55864, 202.0), (80.36969, 91.0), (81.026009, 411.0), (82.03624, 175.0), (82.205887, 274.0), (83.01149, 210.0), (83.048912, 2776.0), (84.706566, 211.0), (85.028084, 14895.0), (85.147476, 252.0), (86.030678, 527.0), (86.360741, 150.0), (86.396904, 201.0), (87.044571, 541.0), (87.609863, 190.0), (88.331833, 181.0), (89.28054, 77.0), (90.585068, 90.0), (90.702637, 187.0), (93.050407, 239.0), (96.754021, 165.0), (97.02903, 4105.0), (97.065758, 490.0), (97.874298, 225.0), (98.01638, 83.0), (98.033287, 467.0), (98.792702, 120.0), (99.04361, 504.0), (100.501701, 405.0), (100.786461, 143.0), (101.022476, 192.0), (101.060669, 357.0), (102.881645, 265.0), (104.042877, 212.0), (105.828888, 130.0), (107.048439, 1795.0), (109.028694, 684.0), (110.155998, 211.0), (111.007568, 330.0), (111.044617, 2119.0), (111.07972, 165.0), (111.102745, 197.0), (112.048882, 125.0), (113.028183, 303.0), (113.058548, 576.0), (113.082489, 246.0), (115.039207, 1930.0), (116.067825, 139.0), (116.721092, 229.0), (117.036766, 173.0), (117.057869, 350.0), (118.531349, 197.0), (119.047798, 1621.0), (119.377342, 355.0), (121.005058, 97.0), (121.025124, 253.0), (121.064651, 1957.0), (122.027611, 158.0), (122.066765, 151.0), (123.044563, 1754.0), (123.470558, 244.0), (125.026634, 243.0), (125.0597, 286.0), (127.039604, 913.0), (129.017838, 687.0), (129.054306, 10408.0), (129.203796, 141.0), (129.874252, 96.0), (130.045349, 104.0), (131.069473, 199.0), (133.050156, 724.0), (135.04483, 378.0), (135.072174, 289.0), (137.13324, 131.0), (138.025787, 176.0), (138.337921, 203.0), (139.040268, 305.0), (139.395828, 362.0), (139.448166, 123.0), (140.8078, 294.0), (141.372971, 224.0), (144.886322, 104.0), (145.050568, 1058.0), (146.469055, 89.0), (146.865982, 174.0), (147.043945, 24665.0), (147.064209, 8292.0), (147.245773, 109.0), (148.047363, 3184.0), (149.042709, 483.0), (151.043686, 792.0), (152.20784, 185.0), (152.247818, 81.0), (152.536423, 111.0), (152.802261, 307.0), (153.018326, 120458.0), (153.116501, 162.0), (153.234253, 93.0), (153.399673, 103.0), (154.02182, 9441.0), (154.54805, 71.0), (155.025711, 401.0), (155.050461, 81.0), (155.698608, 99.0), (155.801224, 327.0), (157.049667, 554.0), (157.684769, 129.0), (159.066757, 148.0), (161.061295, 390.0), (162.146652, 151.0), (163.034424, 281.0), (163.061142, 560.0), (163.089157, 222.0), (164.138245, 275.0), (165.0159, 2490.0), (165.059738, 461.0), (165.153992, 89.0), (165.464996, 152.0), (166.02037, 348.0), (167.030243, 379.0), (167.069382, 97.0), (169.05072, 1393.0), (169.577927, 147.0), (170.042328, 224.0), (171.028702, 14590.0), (171.066666, 634.0), (171.115891, 129.0), (172.031586, 1290.0), (172.071014, 207.0), (173.024582, 91.0), (173.064148, 220.0), (174.757996, 245.0), (177.020706, 1108.0), (177.219833, 134.0), (177.72496, 86.0), (179.034058, 1891.0), (179.073029, 139.0), (179.626022, 249.0), (182.656189, 114.0), (183.061661, 815.0), (185.044006, 409.0), (187.060425, 137.0), (188.371353, 149.0), (189.01651, 501.0), (189.053116, 521.0), (190.079102, 227.0), (190.992355, 339.0), (191.036667, 1122.0), (191.075256, 153.0), (192.036896, 150.0), (193.018402, 208.0), (195.029861, 11205.0), (195.508652, 287.0), (195.615189, 104.0), (195.986984, 157.0), (196.031403, 453.0), (196.293015, 212.0), (197.013992, 261.0), (197.048569, 216.0), (199.062042, 558.0), (201.075211, 109.0), (203.032135, 1055.0), (203.426804, 162.0), (205.018448, 205.0), (207.068436, 1006.0), (207.586426, 132.0), (209.044556, 285.0), (210.045731, 120.0), (210.491074, 277.0), (212.782455, 166.0), (213.045303, 499.0), (214.079727, 114.0), (217.051544, 363.0), (217.236572, 502.0), (218.996841, 504.0), (219.029007, 6150.0), (219.082199, 241.0), (220.034027, 374.0), (221.041824, 182.0), (222.538895, 157.0), (223.028946, 156.0), (224.033905, 114.0), (224.845917, 111.0), (225.074509, 3623.0), (226.036285, 114.0), (226.082687, 434.0), (227.544266, 120.0), (228.071503, 158.0), (228.244339, 85.0), (229.251663, 175.0), (231.028061, 4039.0), (231.067612, 575.0), (232.026657, 794.0), (233.04628, 1139.0), (234.047409, 215.0), (236.999588, 139.0), (237.077194, 363.0), (239.78302, 211.0), (240.871826, 98.0), (242.054291, 235.0), (242.680771, 79.0), (243.03157, 203.0), (243.092239, 1038.0), (244.027435, 335.0), (244.09079, 117.0), (245.033218, 177.0), (246.049057, 376.0), (248.997192, 163.0), (249.041473, 4110.0), (250.044968, 668.0), (252.196442, 206.0), (255.027603, 151.0), (255.066895, 1313.0), (259.087616, 205.0), (259.344299, 165.0), (261.040253, 1724.0), (261.09552, 1148.0), (262.044067, 122.0), (262.10144, 103.0), (263.052765, 1109.0), (263.098053, 115.0), (263.992859, 123.0), (266.859375, 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3036.0), (286.018188, 204.0), (286.077545, 524.0), (287.056274, 544.0), (288.073944, 271.0), (291.043335, 578.0), (291.090179, 154.0), (292.058746, 179.0), (294.062134, 80.0), (295.109528, 414.0), (297.078125, 2770.0), (298.082306, 217.0), (299.06485, 195.0), (303.048553, 179.0), (305.065979, 227.0), (309.015076, 266.0), (309.062927, 220.0), (309.112091, 571.0), (311.058929, 149.0), (311.090607, 247.0), (314.14444, 221.0), (314.465668, 107.0), (315.086029, 6577.0), (316.094818, 834.0), (321.06662, 479.0), (321.17569, 317.0), (321.397522, 102.0), (323.085571, 598.0), (324.092285, 124.0), (325.069031, 136.0), (327.090515, 296.0), (329.063507, 122.0), (330.241089, 200.0), (330.994598, 86.0), (333.054962, 435.0), (334.061279, 93.0), (334.302002, 124.0), (339.045441, 238.0), (339.086426, 5067.0), (340.087158, 1758.0), (340.165131, 146.0), (341.094482, 188.0), (344.582733, 119.0), (347.106842, 165.0), (350.937439, 356.0), (351.088043, 2031.0), (352.105164, 746.0), (353.101746, 190.0), (353.219147, 168.0), (357.09726, 200.0), (363.041138, 124.0), (364.081177, 148.0), (365.053589, 159.0), (369.096924, 6469.0), (370.045593, 151.0), (370.100006, 1436.0), (371.072296, 177.0), (372.743378, 107.0), (375.076477, 156.0), (379.312866, 265.0), (381.098236, 703.0), (382.09964, 139.0), (383.113617, 434.0), (384.118652, 567.0), (385.195465, 209.0), (387.045441, 245.0), (387.11142, 4094.0), (388.107971, 1089.0), (389.108856, 133.0), (390.968842, 95.0), (393.082672, 540.0), (396.132507, 216.0), (398.987183, 224.0), (399.105225, 1585.0), (400.110962, 545.0), (401.121765, 1256.0), (405.116241, 3359.0), (405.713654, 96.0), (406.118622, 977.0), (406.696991, 171.0), (407.121552, 438.0), (408.093933, 203.0), (411.077026, 131.0), (411.118988, 217.0), (417.12088, 4333.0), (418.119965, 692.0), (419.136078, 961.0), (420.140137, 131.0), (429.117279, 877.0), (430.066711, 98.0), (431.102875, 124.0), (433.219727, 194.0), (435.131805, 3351.0), (436.143829, 424.0), (436.453033, 92.0), (437.112213, 393.0), (437.274719, 86.0), (438.207001, 196.0), (441.119232, 220.0), (443.132568, 278.0), (444.135406, 97.0), (445.036346, 154.0), (446.990692, 168.0), (449.130585, 129.0), (459.138336, 446.0), (460.124878, 110.0), (461.140015, 134.0), (462.152893, 130.0), (465.111755, 83.0), (467.110107, 342.0), (479.133606, 269.0), (483.132996, 204.0), (484.135193, 212.0), (485.145172, 118.0), (486.125793, 121.0), (491.131775, 172.0), (495.130585, 269.0), (497.137878, 163.0), (498.148376, 161.0), (513.136536, 205.0), (519.144165, 216.0), (527.15918, 496.0), (528.163574, 166.0), (531.14679, 99.0), (532.166016, 255.0), (540.124146, 104.0), (549.176025, 269.0), (550.176331, 89.0), (551.112122, 110.0), (552.171509, 133.0), (557.162354, 85.0), (581.211792, 457.0), (582.200623, 127.0), (587.170349, 129.0), (660.214294, 94.0), (711.313721, 169.0), (1263.955566, 134.0), (1519.077515, 112.0), (1579.602905, 87.0), (1626.132935, 209.0), (1866.831787, 80.0), (1966.867676, 185.0)]"
2086,CCMSLIB00000424841,3784,CCC(C)C1C(=O)N2CCCC2C(=O)OC(CC(CC(C(C3=NC(CS3)C=C(C(=O)NC(C(=O)N(C(C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)C)C)O)C)C(C)CC(C)(C)C,[M + H]+,Q-ToF (LCMS),P,,,882.5409118120906,"[(45.419167, 176.0), (46.0205, 184.0), (46.759022, 260.0), (47.113415, 160.0), (47.271961, 184.0), (47.706585, 184.0), (47.870255, 152.0), (48.329742, 152.0), (48.439072, 152.0), (48.947197, 192.0), (49.320946, 188.0), (49.358681, 172.0), (49.590984, 172.0), (50.168495, 192.0), (50.344799, 172.0), (50.674255, 192.0), (51.127056, 196.0), (51.426239, 168.0), (51.550442, 168.0), (51.740604, 152.0), (51.752052, 148.0), (51.979874, 224.0), (52.304119, 224.0), (52.867672, 156.0), (54.061558, 140.0), (54.279331, 228.0), (54.328125, 156.0), (54.611519, 152.0), (54.848488, 172.0), (55.430569, 148.0), (55.523754, 140.0), (55.687119, 172.0), (55.886246, 188.0), (55.996361, 180.0), (56.008274, 192.0), (56.134907, 140.0), (56.269142, 160.0), (57.222321, 172.0), (57.342785, 188.0), (58.428093, 188.0), (58.706726, 164.0), (59.249134, 192.0), (59.270576, 140.0), (59.46373, 212.0), (60.12989, 176.0), (60.545609, 144.0), (60.557995, 144.0), (61.282516, 196.0), (61.396931, 176.0), (61.701298, 152.0), (62.312294, 240.0), (62.48674, 236.0), (63.757591, 180.0), (64.298866, 140.0), (64.314819, 156.0), (64.605537, 156.0), (64.847229, 140.0), (65.222672, 176.0), (65.320724, 200.0), (65.890541, 100.0), (66.073799, 240.0), (66.331192, 140.0), (66.465744, 196.0), (67.560204, 164.0), (67.804077, 156.0), (67.905876, 104.0), (68.04512, 140.0), (69.20871, 144.0), (69.256714, 180.0), (70.239281, 148.0), (70.529121, 152.0), (70.800056, 148.0), (71.651344, 164.0), (72.162529, 212.0), (72.304565, 144.0), (73.049149, 244.0), (73.310219, 116.0), (73.408379, 204.0), (73.937325, 192.0), (74.420967, 176.0), (74.709595, 140.0), (75.571213, 212.0), (75.783043, 160.0), (75.807327, 188.0), (76.735123, 208.0), (77.61425, 152.0), (78.142731, 160.0), (78.197258, 144.0), (78.759491, 184.0), (78.870766, 204.0), 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2100,CCMSLIB00000848809,3797,CC(=O)C=C(C=CC1=CC=C(C=C1)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,205.0859206960905,"[(75.024559, 259.0), (77.318474, 224.0), (85.024948, 312.0), (89.740089, 170.0), (91.05452, 14904.0), (91.086838, 98.0), (91.351051, 324.0), (92.059425, 491.0), (94.022148, 162.0), (95.050056, 210.0), (101.040985, 146.0), (104.017624, 333.0), (107.052307, 527.0), (114.501854, 350.0), (115.026886, 257.0), (115.053345, 752.0), (116.063026, 234.0), (116.875999, 311.0), (117.070892, 284.0), (118.039574, 222.0), (118.25808, 140.0), (119.048965, 11973.0), (120.052475, 1298.0), (121.032951, 296.0), (127.054558, 473.0), (128.059998, 123.0), (129.068893, 153.0), (131.04718, 385.0), (131.087326, 457.0), (141.070679, 1130.0), (144.057785, 1160.0), (145.067078, 1224.0), (147.044586, 18263.0), (147.322922, 97.0), (148.047409, 604.0), (155.06131, 318.0), (156.057877, 244.0), (157.064575, 128.0), (159.081909, 2307.0), (160.083008, 160.0), (169.071732, 1123.0), (172.463028, 88.0), (187.077103, 3193.0), (205.088928, 662.0), (1498.447388, 246.0)]"
2103,CCMSLIB00000079614,3800,CC(C)C(C(=O)NC(CC1=CC=CC=C1)C(=O)O)N2C(=O)C3(C4=C(CCN3C2=O)C5=CC=CC=C5N4)C,[M + H]+,Unknown (LCMS),P,,,503.230042,"[(95.026344, 212.0), (95.138908, 168.0), (95.241829, 192.0), (95.397285, 124.0), (95.457558, 308.0), (95.582047, 92.0), (95.615135, 176.0), (95.669632, 52.0), (95.768944, 172.0), (95.821541, 160.0), (95.85466, 208.0), (95.952118, 120.0), (95.971619, 180.0), (96.026215, 132.0), (96.077911, 128.0), (96.093658, 128.0), (96.15889, 144.0), (96.236977, 176.0), (96.276024, 180.0), (96.31118, 204.0), (96.397148, 116.0), (96.481194, 188.0), (96.504654, 108.0), (96.921562, 124.0), (96.93528, 144.0), (97.082306, 164.0), (97.184303, 132.0), (97.357048, 112.0), (97.557457, 164.0), (97.622345, 96.0), (97.677765, 180.0), (97.701904, 204.0), (97.744301, 152.0), (97.819092, 180.0), (97.868309, 164.0), (97.937241, 36.0), (97.980576, 104.0), (97.996338, 208.0), (98.035744, 148.0), (98.059204, 1800.0), (98.092903, 116.0), (98.146133, 164.0), (98.323677, 168.0), 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509.98999), (307.164276, 383.237), (308.159241, 1410.490967), (309.19519, 3130.944092), (310.199371, 1045.973999), (311.14209, 1653.963013), (312.148987, 659.337585), (316.132355, 404.443298), (318.149384, 769.427612), (319.178345, 1196.045044), (320.182709, 379.883087), (323.167664, 313.316986), (324.162567, 304.135406), (334.1427, 453.354614), (336.160126, 682.632874), (337.191162, 3018.781006), (338.195129, 1287.258057), (347.175873, 401.635498), (352.154785, 435.056488), (355.203705, 9418.407227), (355.363739, 517.389771), (356.205475, 4144.836914), (357.206635, 314.502289), (365.187439, 5431.848145), (366.189728, 2313.011963), (383.197571, 275695.09375), (383.363586, 8080.405762), (384.20166, 134448.59375), (385.203979, 8194.733398), (385.392334, 340.928802)]"
2232,CCMSLIB00000845425,3904,CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,595.1657467120905,"[(70.283463, 190.0), (71.048561, 7191.0), (72.052605, 430.0), (72.356865, 157.0), (73.030182, 1148.0), (75.043304, 528.0), (76.048874, 219.0), (81.02166, 259.0), (83.029877, 215.0), (83.048973, 3284.0), (84.050804, 349.0), (84.91658, 343.0), (85.027855, 19752.0), (85.055367, 218.0), (86.031807, 503.0), (86.33551, 264.0), (86.628494, 101.0), (87.042747, 643.0), (87.485764, 154.0), (89.061531, 521.0), (89.295891, 243.0), (93.070221, 164.0), (95.049507, 412.0), (97.029121, 2016.0), (98.034058, 149.0), (99.784981, 215.0), (101.060997, 624.0), (103.019806, 168.0), (105.042648, 463.0), (108.218468, 236.0), (109.029198, 1186.0), (111.008575, 914.0), (111.043243, 2430.0), (112.045174, 128.0), (117.044807, 118.0), (120.116966, 256.0), (121.005814, 125.0), (121.028328, 1288.0), (123.044983, 598.0), (127.040016, 1837.0), (127.632095, 78.0), (128.044312, 422.0), (128.638184, 167.0), (129.020172, 126.0), (129.055206, 9227.0), (129.320221, 98.0), (129.94165, 170.0), (130.058044, 621.0), (133.026184, 473.0), (135.020874, 150.0), (135.811127, 244.0), (137.062195, 82.0), (139.076904, 189.0), (145.050278, 1061.0), (147.045364, 847.0), (147.066254, 3846.0), (148.046066, 230.0), (148.075912, 223.0), (149.055298, 115.0), (149.129974, 126.0), (151.040329, 133.0), (152.955399, 232.0), (153.019455, 1401.0), (154.026016, 218.0), (159.065613, 147.0), (161.05835, 219.0), (162.031097, 137.0), (162.103867, 127.0), (165.017212, 1103.0), (166.961975, 242.0), (167.06633, 357.0), (168.056396, 159.0), (169.049789, 525.0), (172.068207, 235.0), (173.050095, 120.0), (181.081909, 179.0), (181.204544, 315.0), (183.071106, 237.0), (185.063843, 130.0), (186.002609, 117.0), (187.060165, 144.0), (189.059921, 226.0), (191.03392, 168.0), (191.076309, 185.0), (194.025482, 163.0), (197.060669, 210.0), (199.059647, 93.0), (200.95517, 136.0), (205.384262, 143.0), (213.058746, 363.0), (214.053894, 471.0), (219.016388, 292.0), (230.047882, 235.0), (231.065887, 1181.0), (241.05307, 1277.0), (243.094421, 123.0), (255.082413, 1202.0), (256.081085, 197.0), (256.585358, 117.0), (257.371704, 175.0), (258.050323, 1290.0), (259.059357, 826.0), (263.056458, 312.0), (267.622101, 96.0), (269.136902, 213.0), (271.299835, 390.0), (273.1008, 311.0), (282.819275, 197.0), (283.495667, 183.0), (283.808441, 196.0), (284.224609, 204.0), (285.887451, 211.0), (285.946136, 384.0), (285.996704, 199.0), (286.16684, 153.0), (286.266479, 213.0), (286.308167, 101.0), (286.462677, 106.0), (286.808716, 95.0), (286.896362, 136.0), (286.943298, 183.0), (287.056, 183239.0), (287.287842, 149.0), (287.349762, 240.0), (287.516724, 91.0), (287.566681, 123.0), (287.622223, 262.0), (287.731018, 286.0), (287.809601, 169.0), (287.916534, 85.0), (287.958313, 181.0), (287.990448, 126.0), (288.060181, 24025.0), (288.536041, 79.0), (289.057831, 654.0), (289.601166, 137.0), (290.133209, 178.0), (290.193604, 181.0), (290.634399, 120.0), (295.053009, 203.0), (299.039856, 199.0), (299.062317, 292.0), (303.046783, 593.0), (303.707031, 121.0), (305.060822, 330.0), (305.921753, 162.0), (309.118774, 326.0), (311.062836, 123.0), (313.072968, 102.0), (316.470673, 96.0), (317.0755, 169.0), (328.024628, 177.0), (328.200775, 157.0), (329.025787, 623.0), (329.060974, 2466.0), (329.973969, 225.0), (330.06601, 574.0), (331.060211, 161.0), (335.089447, 168.0), (349.19223, 193.0), (351.088165, 212.0), (353.008698, 188.0), (353.062622, 1000.0), (361.07193, 206.0), (370.099152, 190.0), (379.076172, 159.0), (380.094696, 624.0), (389.099152, 112.0), (397.089172, 1072.0), (415.104858, 1216.0), (433.036316, 188.0), (433.106659, 1172.0), (434.119049, 254.0), (439.980835, 102.0), (446.076752, 138.0), (448.090118, 114.0), (449.104858, 138.0), (577.286499, 182.0), (595.183716, 157.0), (1135.823242, 225.0), (1156.835693, 270.0), (1405.036133, 80.0), (1984.932495, 79.0)]"
2281,CCMSLIB00003136483,3942,CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C,[M + H]+,Ion Trap (LCMS),P,,,246.1699846680905,"[(84.081284, 21030.414062), (85.028885, 1350177.5), (86.096954, 17570.388672), (116.070366, 6536.064453), (118.252991, 5031.366211), (129.102127, 17854.667969), (131.070114, 11101.839844), (132.101212, 7684.352051), (144.101898, 32447.521484), (156.977234, 6947.126465), (187.096237, 866746.875), (194.835541, 4856.825684), (200.127136, 9955.921875), (230.023544, 4251.538574), (231.649277, 4986.086426), (246.169586, 2886013.75)]"
2354,CCMSLIB00000080517,4001,COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)O)OC)OC)O,[M + H]+,Unknown (LCMS),P,,,375.1074439880905,"[(94.951912, 80.0), (95.068314, 116.0), (95.180054, 196.0), (95.696167, 128.0), (95.912399, 128.0), (95.998184, 212.0), (96.021591, 208.0), (96.860092, 204.0), (96.926704, 88.0), (97.042351, 152.0), (97.362198, 156.0), (97.464348, 156.0), (97.605865, 120.0), (97.810478, 240.0), (97.983772, 76.0), (98.155289, 184.0), (98.340691, 148.0), (98.579651, 88.0), (98.698257, 64.0), (98.850571, 88.0), (98.900047, 144.0), (98.985176, 128.0), (99.050529, 192.0), (99.084206, 52.0), (99.159508, 168.0), (99.383591, 52.0), (99.528488, 112.0), (99.707268, 188.0), (99.916054, 112.0), (99.949875, 52.0), (100.212708, 60.0), (100.609589, 184.0), (100.967255, 100.0), (101.273468, 176.0), (101.598206, 232.0), (101.899345, 200.0), (102.291504, 128.0), (102.342255, 136.0), (102.752991, 144.0), (102.815544, 160.0), (103.090195, 184.0), (103.421677, 188.0), (103.519051, 128.0), (103.82708, 140.0), (103.851418, 160.0), (104.19651, 192.0), (104.383507, 152.0), (104.497414, 148.0), (104.560493, 168.0), (104.737625, 160.0), (104.916954, 116.0), (105.000549, 148.0), (105.033188, 116.0), (105.073982, 72.0), (105.120918, 216.0), (105.325073, 208.0), (105.557426, 168.0), (105.647232, 188.0), (105.723763, 164.0), (105.914169, 224.0), (105.928505, 192.0), (106.004311, 164.0), (106.046753, 136.0), (106.080147, 240.0), (106.389908, 52.0), (106.634346, 160.0), (106.788544, 152.0), (106.833801, 64.0), (106.911987, 172.0), (106.944916, 220.0), (107.014908, 124.0), (107.227081, 208.0), (107.583923, 168.0), (107.74501, 208.0), (108.001335, 116.0), (108.019051, 180.0), (108.0597, 168.0), (108.351181, 212.0), (108.680832, 68.0), (108.718185, 160.0), (108.926056, 136.0), (108.992294, 120.0), (109.024445, 220.0), (109.998207, 236.0), (110.042046, 160.0), (110.071281, 236.0), (110.092163, 188.0), (110.169441, 176.0), (110.363808, 80.0), (110.495575, 172.0), (110.713264, 188.0), (110.765625, 76.0), (110.89344, 160.0), (110.954231, 128.0), (111.122009, 156.0), (111.833694, 228.0), (111.958611, 76.0), (112.205139, 208.0), (112.78566, 136.0), (112.879723, 212.0), (113.019646, 312.0), (113.50547, 184.0), (113.721855, 156.0), (113.825882, 136.0), (114.031944, 132.0), (114.082962, 136.0), (114.127609, 136.0), (114.165886, 132.0), (114.182899, 152.0), (114.470192, 156.0), (114.540474, 92.0), (114.65979, 208.0), (114.823952, 80.0), (114.875145, 140.0), (114.994629, 164.0), (115.059547, 224.0), (115.329964, 120.0), (115.509575, 204.0), (115.5438, 164.0), (115.826378, 132.0), (116.070694, 160.0), (117.076385, 172.0), (117.093613, 120.0), (117.162537, 108.0), (117.365135, 152.0), (117.393166, 96.0), (117.68557, 108.0), (117.913445, 180.0), (118.045029, 120.0), (118.105873, 200.0), (118.229195, 108.0), (118.422203, 136.0), (118.783859, 176.0), (118.827248, 160.0), (119.041771, 168.0), (119.311554, 216.0), (119.544289, 120.0), (119.892723, 184.0), (120.019608, 192.0), (120.154381, 160.0), (120.267853, 132.0), (120.420685, 140.0), (120.475296, 172.0), (120.599854, 116.0), (120.873215, 60.0), (121.03183, 336.0), (121.291519, 80.0), (121.337555, 140.0), (121.355095, 152.0), (121.618347, 148.0), (121.730309, 148.0), (122.002754, 172.0), (122.035736, 120.0), (122.262306, 112.0), (122.341545, 56.0), (122.495384, 172.0), (122.727097, 108.0), (122.799866, 172.0), (122.952103, 48.0), (123.046494, 192.0), (123.093384, 168.0), (123.354088, 112.0), (123.608429, 172.0), (123.670395, 200.0), (123.736801, 204.0), (124.051338, 184.0), (124.133415, 204.0), (124.464043, 212.0), (124.528442, 272.0), (124.592865, 160.0), (124.888512, 104.0), (125.018806, 172.0), (125.235733, 216.0), (125.36718, 176.0), (125.389465, 116.0), (125.561134, 136.0), (125.766396, 76.0), (125.817734, 92.0), (125.844528, 188.0), (126.018738, 108.0), (126.470467, 132.0), (127.192665, 180.0), (127.234871, 180.0), (127.362869, 200.0), (127.722504, 108.0), (127.794495, 148.0), (127.967796, 176.0), (128.062378, 156.0), (128.69606, 136.0), (128.811234, 244.0), (128.840607, 212.0), (128.987488, 144.0), (129.015961, 208.0), (129.038193, 160.0), (129.446762, 188.0), (129.682373, 100.0), (129.920471, 84.0), (130.01123, 68.0), (130.231461, 208.0), (130.731628, 108.0), (131.049484, 212.0), (131.095978, 112.0), (131.121048, 140.0), (131.188004, 160.0), (131.298874, 132.0), (131.465408, 208.0), (131.579544, 208.0), (131.837646, 108.0), (131.999954, 152.0), (132.050262, 104.0), (132.082291, 52.0), (132.306549, 108.0), (132.414169, 124.0), (132.519547, 96.0), (132.535583, 180.0), (132.636414, 172.0), (132.771683, 136.0), (132.803802, 208.0), (133.028992, 452.0), (133.071381, 256.0), (133.113617, 148.0), (133.274414, 132.0), (133.345642, 100.0), (133.436859, 212.0), (133.515778, 72.0), (134.039001, 368.0), (134.089035, 160.0), (134.208908, 164.0), (134.234268, 128.0), (134.289612, 196.0), (134.324219, 52.0), (134.647354, 192.0), (134.977814, 140.0), (135.044693, 580.0), (135.132782, 148.0), (135.51712, 228.0), (135.5681, 148.0), (135.860245, 124.0), (135.939133, 220.0), (136.015717, 184.0), (136.050537, 96.0), (136.271179, 80.0), (136.424561, 76.0), (136.603958, 164.0), (136.666428, 68.0), (136.689697, 164.0), (136.894547, 136.0), (137.024338, 712.0), (137.05899, 412.0), (137.083237, 160.0), (137.332687, 168.0), (137.559036, 72.0), (137.577698, 80.0), (137.799576, 188.0), (137.902618, 160.0), (138.028625, 132.0), (138.087097, 176.0), (138.292984, 192.0), (138.330444, 176.0), (138.384277, 220.0), (138.590393, 160.0), (138.81308, 144.0), (138.918625, 108.0), (138.935043, 124.0), (138.97023, 156.0), (139.004028, 328.0), (139.035461, 408.0), (139.303604, 60.0), (139.371735, 184.0), (139.428131, 164.0), (139.45163, 48.0), (139.472794, 104.0), (139.491592, 104.0), (139.555069, 88.0), (139.705582, 140.0), (139.823242, 200.0), (140.014709, 168.0), (140.042191, 124.0), (140.07988, 204.0), (140.129349, 92.0), (140.291962, 188.0), (140.560837, 176.0), (141.014267, 144.0), (141.075333, 220.0), (141.115906, 104.0), (141.160828, 116.0), (141.425797, 148.0), (141.809509, 144.0), (141.885361, 168.0), (142.082199, 176.0), (142.148636, 212.0), (142.431152, 64.0), (142.583221, 116.0), (142.775787, 164.0), (142.885193, 104.0), (143.049408, 200.0), (143.247055, 168.0), (143.301849, 92.0), (143.380478, 164.0), (143.575974, 120.0), (143.864685, 160.0), (144.017502, 128.0), (144.063751, 212.0), (144.26123, 136.0), (144.385574, 124.0), (144.55542, 68.0), (144.627213, 88.0), (145.02887, 340.0), (145.065567, 60.0), (145.151871, 168.0), (145.602203, 232.0), (145.812042, 108.0), (146.042862, 60.0), (146.206467, 132.0), (146.240158, 212.0), (146.34848, 152.0), (146.439987, 216.0), (146.639969, 168.0), (147.008957, 176.0), (147.045166, 276.0), (147.569336, 140.0), (147.658813, 124.0), (147.888657, 44.0), (148.053162, 288.0), (148.186523, 120.0), (148.392532, 192.0), (148.424057, 132.0), (148.453156, 132.0), (148.66507, 120.0), (148.693329, 116.0), (149.025436, 620.0), 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2393,CCMSLIB00000848791,4035,C1=CC(=CC=C1CCC(CC(CCC2=CC=C(C=C2)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,317.17473570009054,"[(70.476562, 124.0), (77.036018, 155.0), (79.054413, 1077.0), (80.057762, 248.0), (81.025826, 154.0), (84.959549, 566.0), (91.053764, 329.0), (93.071793, 256.0), (95.049263, 1016.0), (96.052956, 212.0), (102.97168, 116.0), (103.054031, 377.0), (104.576401, 133.0), (105.043732, 3116.0), (105.071007, 3730.0), (105.764992, 208.0), (106.046753, 606.0), (106.073746, 208.0), (106.891785, 148.0), (107.049644, 62990.0), (107.09903, 312.0), (107.909454, 104.0), (108.010223, 81.0), (108.052574, 5207.0), (108.609322, 98.0), (108.942703, 101.0), (112.324089, 142.0), (115.055878, 404.0), (117.068848, 391.0), (118.076912, 216.0), (119.050797, 175.0), (119.08744, 382.0), (121.044876, 248.0), (121.065041, 1469.0), (128.064804, 234.0), (129.060501, 144.0), (131.049774, 784.0), (131.084915, 448.0), (132.02449, 106.0), (132.05983, 479.0), (133.065445, 12254.0), (133.887802, 101.0), (134.071014, 478.0), (141.069839, 187.0), (143.084259, 163.0), (144.061371, 160.0), (144.736954, 190.0), (145.065247, 3077.0), (146.071426, 106.0), (147.081406, 3408.0), (148.086639, 609.0), (149.096405, 137.0), (154.078629, 263.0), (155.063614, 702.0), (156.072342, 127.0), (157.069763, 276.0), (159.080429, 551.0), (161.095627, 1285.0), (167.066238, 128.0), (172.465164, 105.0), (173.098587, 405.0), (174.106201, 86.0), (175.113403, 125.0), (180.986694, 203.0), (181.065994, 346.0), (187.112534, 3967.0), (188.124374, 377.0), (193.024948, 215.0), (199.08168, 137.0), (206.047607, 87.0), (255.018768, 176.0), (281.158081, 528.0), (282.153534, 293.0), (300.237061, 175.0), (621.773254, 779.0), (1264.878784, 143.0), (1417.619507, 374.0), (1796.040039, 294.0)]"
2477,CCMSLIB00005464734,2520,CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(=O)C4)C)C,[M + H]+,Q-ToF (LCMS),P,,,389.2686360840905,"[(95.050262, 788.0), (95.08609, 9412.0), (95.334373, 54.0), (95.778816, 49.0), (96.054543, 73.0), (96.089546, 422.0), (96.140495, 51.0), (96.186089, 50.0), (97.065201, 3262.0), (97.100143, 434.0), (97.592178, 59.0), (98.068832, 228.0), (98.107239, 121.0), (98.555412, 62.0), (98.854935, 70.0), (99.021759, 99.0), (99.043999, 2837.0), (99.080704, 419.0), (99.521034, 50.0), (99.752754, 49.0), (100.051796, 290.0), (100.994728, 61.0), (101.060143, 4320.0), (101.168579, 71.0), (101.606346, 64.0), (101.691078, 61.0), (102.052734, 79.0), (103.053848, 506.0), (104.688232, 66.0), (105.03038, 148.0), (105.070503, 14395.0), (106.036293, 55.0), (106.073402, 1747.0), (106.480194, 55.0), (107.049263, 1502.0), (107.085831, 18289.0), (108.089447, 1483.0), (108.49897, 51.0), (108.892036, 49.0), (109.064957, 7250.0), (109.101456, 8096.0), (109.130417, 73.0), (109.575211, 68.0), 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2494,CCMSLIB00003135502,1853,COC(=O)C1=CC=CC=C1C(=O)OC,[M + H]+,Unknown (LCMS),P,,,195.0651852520905,"[(45.096581, 328.0), (47.663212, 156.0), (47.775818, 192.0), (48.209625, 184.0), (50.425011, 184.0), (50.523872, 280.0), (50.557793, 216.0), (50.765789, 196.0), (50.808289, 188.0), (51.194439, 180.0), (51.299751, 164.0), (51.840797, 296.0), (51.915253, 92.0), (52.246651, 224.0), (52.478249, 212.0), (52.545956, 204.0), (52.760887, 228.0), (53.161545, 296.0), (54.734116, 280.0), (54.934315, 288.0), (55.287022, 204.0), (55.545994, 280.0), (55.879848, 112.0), (57.147099, 180.0), (57.174152, 176.0), (57.211739, 244.0), (57.825352, 216.0), (58.029606, 288.0), (58.313129, 156.0), (58.341976, 156.0), (58.921925, 260.0), (59.79184, 212.0), (60.99683, 228.0), (61.203495, 220.0), (61.691238, 208.0), (62.171513, 332.0), (62.35033, 124.0), (63.780582, 164.0), (63.879051, 176.0), (64.661545, 180.0), (65.008888, 244.0), (65.419853, 228.0), (68.675095, 256.0), (68.7509, 236.0), (68.793762, 224.0), (69.899567, 144.0), (71.270729, 288.0), (72.584061, 272.0), (73.26989, 284.0), (73.472519, 288.0), (74.054718, 136.0), (74.290977, 236.0), (75.026131, 168.0), (75.464119, 196.0), (75.564308, 356.0), (75.842781, 264.0), (76.465561, 108.0), (76.620346, 208.0), (76.94783, 328.0), (77.040314, 1080.0), (77.501595, 196.0), (77.81868, 200.0), (80.685463, 256.0), (81.738823, 148.0), (82.544167, 240.0), (82.614616, 244.0), (82.837006, 124.0), (83.931587, 228.0), (84.606781, 312.0), (85.055359, 204.0), (85.209427, 228.0), (85.884201, 212.0), (87.442375, 208.0), (87.524185, 280.0), (87.82386, 236.0), (88.986427, 284.0), (90.644272, 232.0), (91.266113, 280.0), (91.334496, 244.0), (92.02446, 516.0), (92.160866, 144.0), (92.228813, 236.0), (93.031227, 264.0), (94.741638, 220.0), (94.820984, 256.0), (95.049538, 256.0), (95.468613, 276.0), (96.097015, 208.0), (96.925041, 144.0), (97.067963, 172.0), (97.330582, 192.0), (97.648544, 220.0), (97.870644, 256.0), (98.481239, 128.0), (99.376915, 268.0), (100.565491, 340.0), (101.064476, 212.0), (101.446541, 124.0), (102.869049, 264.0), (102.965851, 200.0), (103.4384, 164.0), (103.9627, 220.0), (104.145203, 156.0), (104.258835, 212.0), (104.447693, 220.0), (105.030464, 476.0), (105.420921, 332.0), (106.784775, 280.0), (107.047874, 284.0), (107.882271, 228.0), (108.049782, 264.0), (108.480003, 224.0), (109.064659, 176.0), (109.729996, 188.0), (109.823723, 224.0), (110.192764, 180.0), (110.284599, 120.0), (110.359764, 240.0), (111.209244, 160.0), (111.635208, 240.0), (111.948372, 212.0), (112.209335, 196.0), (112.694176, 176.0), (112.831383, 196.0), (113.004601, 216.0), (113.063774, 140.0), (114.055168, 316.0), (114.541847, 264.0), (114.564598, 420.0), (114.780251, 144.0), (114.925117, 180.0), (115.680756, 136.0), (117.707878, 180.0), (118.505051, 196.0), (119.424362, 196.0), (119.737389, 324.0), (120.314514, 128.0), (121.030769, 292.0), (121.135765, 140.0), (121.157646, 296.0), (121.709671, 308.0), (121.744759, 200.0), (121.997131, 232.0), (122.063004, 264.0), (122.190422, 188.0), (123.040085, 176.0), (123.717957, 140.0), (124.001137, 144.0), (124.083054, 240.0), (124.12513, 184.0), (124.224815, 236.0), (124.464211, 156.0), (124.5485, 132.0), (124.763786, 264.0), (125.059273, 176.0), (125.332855, 284.0), (125.680267, 208.0), (125.985764, 204.0), (126.716446, 148.0), (127.092659, 228.0), (128.150375, 152.0), (128.386765, 228.0), (128.824112, 180.0), (129.275757, 120.0), (130.910492, 276.0), (131.299713, 136.0), (132.338165, 220.0), (132.484558, 272.0), (132.642487, 232.0), (132.745529, 168.0), (133.029724, 8876.0), (133.263641, 144.0), (133.621872, 224.0), (134.927948, 156.0), (134.946411, 324.0), (134.974136, 248.0), (135.045807, 4880.0), (135.100754, 392.0), (135.505829, 184.0), (135.779022, 216.0), (135.841568, 220.0), (136.043213, 244.0), (138.296875, 252.0), (138.771835, 192.0), (139.287506, 172.0), (139.395447, 280.0), (140.404114, 168.0), (140.503067, 200.0), (140.68692, 184.0), (142.216568, 172.0), (142.370712, 128.0), (142.441879, 172.0), (142.719589, 208.0), (142.93103, 212.0), (143.366272, 248.0), (143.795029, 156.0), (144.286499, 184.0), (144.793152, 336.0), (145.391769, 340.0), (145.492462, 188.0), (145.948395, 164.0), (145.998825, 188.0), (147.216736, 144.0), (147.612564, 180.0), (147.665695, 184.0), (148.330734, 224.0), (148.98999, 340.0), (149.057938, 204.0), (149.152603, 136.0), (149.507263, 232.0), (149.908585, 104.0), (149.981613, 180.0), (151.01561, 184.0), (151.032715, 264.0), (151.876724, 156.0), (152.219879, 276.0), (153.027847, 152.0), (153.121307, 188.0), (153.384628, 96.0), (153.438797, 188.0), (153.648163, 164.0), (153.808365, 284.0), (155.538956, 152.0), (157.216888, 124.0), (157.910568, 152.0), (159.071762, 120.0), (159.867538, 108.0), (159.937912, 156.0), (160.000778, 320.0), (160.091309, 176.0), (160.345444, 212.0), (160.385712, 268.0), (160.448654, 124.0), (160.612366, 116.0), (161.003098, 128.0), (161.034363, 276.0), (161.356415, 252.0), (161.849182, 116.0), (161.995895, 112.0), (162.013611, 156.0), (162.117371, 268.0), (162.190781, 156.0), (162.337646, 120.0), (162.370575, 104.0), (162.456711, 116.0), (162.522598, 132.0), (162.567245, 944.0), (162.601166, 132.0), (162.63768, 492.0), (162.677216, 196.0), (162.710175, 236.0), (162.735535, 324.0), (162.764084, 516.0), (162.828339, 664.0), (162.852203, 168.0), (162.894257, 564.0), (162.973846, 600.0), (163.001755, 496.0), (163.039795, 501932.0), (163.103882, 280.0), (163.136627, 720.0), (163.227325, 236.0), (163.292053, 396.0), (163.316025, 232.0), (163.359222, 720.0), (163.396698, 140.0), (163.42247, 192.0), (163.464142, 168.0), (163.492905, 280.0), (163.516724, 244.0), (163.522964, 256.0), (163.534927, 372.0), (163.539276, 260.0), (163.568848, 116.0), (163.599197, 276.0), (163.619217, 220.0), (163.640488, 144.0), (163.681946, 320.0), (163.706955, 204.0), (163.753891, 164.0), (163.838074, 196.0), (163.858322, 164.0), (163.919403, 216.0), (164.04248, 15152.0), (164.179092, 112.0), (164.2565, 144.0), (164.449844, 140.0), (164.543533, 96.0), (164.640442, 336.0), (164.683807, 104.0), (164.74855, 368.0), (164.792313, 168.0), (164.897568, 148.0), (164.923691, 284.0), (164.966843, 388.0), (165.037491, 376.0), (165.067032, 628.0), (165.110962, 592.0), (165.188477, 724.0), (165.232193, 764.0), (165.263626, 644.0), (165.298096, 1092.0), (165.344421, 712.0), (165.374329, 252.0), (165.478134, 212.0), (165.496033, 128.0), (166.207718, 108.0), (166.341019, 104.0), (166.369217, 152.0), (166.576965, 152.0), (166.99028, 184.0), (167.076645, 380.0), (167.347549, 96.0), (168.047729, 228.0), (168.457718, 96.0), (169.328323, 96.0), (169.92897, 124.0), (170.437256, 104.0), (171.268723, 116.0), (171.526367, 160.0), (171.711273, 168.0), (172.06311, 144.0), (172.415298, 120.0), (173.003174, 292.0), (173.084152, 92.0), (173.759552, 148.0), (174.032394, 476.0), (174.706787, 132.0), (175.50119, 228.0), (175.638153, 92.0), (177.119217, 264.0), (182.09024, 92.0), (183.029251, 440.0), (184.048294, 284.0), (184.261398, 96.0), (185.004196, 208.0), (186.008667, 248.0), (187.938568, 168.0), (191.01413, 168.0), (191.069092, 432.0), (191.935608, 112.0), (192.078842, 184.0), (192.536453, 232.0), (194.996399, 208.0), (195.06691, 2980.0), (195.098511, 960.0), (195.122025, 392.0), (196.022034, 192.0), (196.074921, 116.0), (196.102753, 272.0), (196.1306, 228.0), (197.095016, 132.0), (213.997452, 168.0), (290.924835, 156.0), (293.197571, 104.0), (298.22937, 100.0), (300.165222, 188.0), (303.020172, 180.0), (306.831543, 132.0), (320.401642, 104.0), (324.531708, 112.0), (324.972321, 92.0), (345.745117, 188.0), (346.014984, 164.0), (346.53656, 120.0), (347.210388, 116.0), (361.141388, 100.0), (431.232971, 108.0), (433.460846, 176.0), (448.399628, 108.0), (448.70697, 108.0), (462.000671, 132.0), (473.457642, 100.0), (499.734467, 92.0), (553.097839, 104.0), (558.355713, 92.0), (687.307129, 92.0), (695.99585, 100.0), (769.123474, 100.0), (860.524048, 104.0), (991.909485, 180.0), (995.355835, 160.0), (1050.859253, 120.0), (1177.053101, 244.0)]"
2499,CCMSLIB00003138722,4109,CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O,[M + H]+,Unknown (LCMS),P,,,655.2762406280906,"[(523.236084, 3280.0), (524.238708, 1124.0), (525.237488, 332.0), (536.254761, 424.0), (537.247375, 2320.0), (538.254211, 1332.0), (551.267273, 592.0), (581.239929, 448.0), (582.246643, 2172.0), (583.253784, 1220.0), (595.256226, 2156.0), (596.261047, 19192.0), (597.266663, 5828.0), (598.268616, 1360.0), (637.266541, 996.0), (638.263855, 780.0), (640.251099, 456.0), (652.382507, 340.0), (654.840088, 440.0), (655.277039, 179192.0), (655.60199, 504.0), (655.87207, 636.0), (656.280029, 80748.0), (657.282288, 12732.0), (658.283325, 1900.0)]"
2521,CCMSLIB00004722038,4128,CC1=NC2=C(C=C(C=C2)Cl)C(N1CCNC(=O)CN(C)C)C3=CC=CC=C3,[M + H]+,Q-ToF (LCMS),P,,,385.1789655520905,"[(103.053719, 92.734695), (126.58519, 13.013889), (127.80127, 14.333333), (128.153, 14.009615), (128.19516, 41.666668), (128.36792, 6.05), (128.453766, 97.222366), (128.503754, 13.164474), (128.516708, 38.5), (128.551941, 21.450001), (128.56488, 15.25), (128.594772, 42.689999), (128.63205, 39.333332), (128.678131, 16.005953), (128.756287, 26.541666), (128.780151, 37.662235), (128.948334, 57.680084), (129.018631, 5.225), (129.102646, 24321.240234), (129.149261, 820.075989), (129.177185, 247.195145), (129.204254, 68.197578), (129.229782, 22.471153), (129.251465, 122.889282), (129.271652, 99.507912), (129.289841, 61.598404), (129.329346, 42.041668), (129.375397, 100.021225), (129.437759, 81.0), (129.454971, 40.75), (129.498993, 71.694229), (129.519318, 18.075001), (129.542953, 78.17794), (129.626236, 15.025), (129.717361, 9.625), (129.745255, 55.516129), (129.812592, 9.375), (129.836258, 21.285715), (129.852112, 18.017857), (129.91275, 22.333334), (130.006775, 37.002357), (130.104111, 493.684418), (130.154022, 8.083333), (130.193283, 6.0), (130.210938, 9.8), (130.250473, 20.0), (130.417084, 14.4), (130.602493, 33.368904), (130.666107, 12.25), (130.980621, 11.03125), (134.116653, 9.007353), (144.068069, 97.76136), (169.193909, 12.0), (170.13002, 301.55188), (170.186172, 10.284091), (170.255692, 16.242647), (170.454285, 13.322369), (170.609039, 27.204546), (171.255814, 41.779411), (171.268463, 12.102273), (178.180145, 26.852272), (179.03537, 330.095367), (179.091278, 9.0625), (179.12381, 47.05682), (181.087418, 226.563187), (181.164368, 10.125), (183.470947, 17.657608), (202.918655, 35.880436), (214.962982, 27.160715), (215.187317, 22.225), (216.058075, 1680.351562), (216.141434, 16.005434), (216.207703, 32.720589), (216.221375, 14.041667), (216.499542, 19.291666), (216.622574, 19.291666), (217.060623, 100.25), (217.767197, 7.225), (218.055191, 92.013237), (218.080505, 25.28409), (234.451263, 19.692308), (242.070282, 171.280411), (242.102249, 24.694445), (242.13649, 6.125), (242.669693, 22.25), (242.683243, 9.041667), (255.403259, 15.027778), (255.473969, 32.005951), (255.497787, 39.0), (255.553894, 73.102272), (255.603378, 33.30682), (255.639084, 42.485294), (255.663193, 14.347222), (255.727997, 35.349136), (255.77034, 40.0), (255.807495, 140.257812), (255.895325, 27.777779), (255.988968, 26.041666), (256.054657, 23.041666), (256.171112, 32.875), (256.260193, 7.0), (256.298798, 18.444445), (256.38916, 51.408333), (256.409821, 27.657608), (256.571899, 14.0), (256.588776, 12.225), (256.711548, 19.333334), (256.879852, 12.083333), (256.945679, 18.041666), (257.024902, 111.572205), (257.084625, 29010.507812), (257.151215, 1093.177979), (257.27887, 59.926254), (257.302521, 106.501358), (257.335052, 92.771431), (257.395905, 144.96196), (257.474457, 93.32415), (257.532776, 37.041668), (257.619049, 112.335854), (257.661591, 268.111115), (257.709167, 99.596291), (257.765106, 75.365334), (257.794189, 52.025002), (257.842285, 26.480263), (257.89975, 71.14286), (257.942413, 70.26667), (257.962219, 20.086538), (258.004639, 7.2), (258.023132, 30.0), (258.087708, 2688.117188), (258.179626, 33.034092), (258.20874, 45.852272), (258.22995, 24.028847), (258.297211, 8.041667), (258.397797, 58.471153), (258.447327, 29.75), (258.498596, 78.942307), (258.547363, 33.061275), (258.564362, 27.408333), (258.604645, 23.076923), (258.940002, 29.204546), (258.989105, 30.280172), (259.002136, 11.240385), (259.080109, 27.05921), (259.25177, 22.0), (259.416534, 20.076923), (259.517395, 11.086538), (259.546051, 53.544491), (259.579437, 7.083333), (259.642975, 19.901316), (259.915344, 20.440218), (260.031311, 11.333333), (260.487946, 16.568182), (262.814178, 62.202274), (262.830322, 19.471153), (265.77005, 7.0), (280.80777, 17.321428), (292.523956, 11.183824), (310.109253, 82.410255), (367.165344, 61.493851), (367.204498, 71.92453), (382.63797, 59.349636), (382.727448, 15.78125), (382.813232, 67.247948), (382.853546, 43.816666), (382.881592, 25.165541), (383.064056, 61.845001), (383.116364, 20.480263), (383.165222, 60.642857), (383.204559, 27.645), (383.25177, 14.163462), (383.310608, 7.125), (383.392334, 27.140625), (383.425232, 10.041667), (383.488281, 30.816668), (383.587128, 16.164474), (383.626221, 14.625), (383.719391, 16.291666), (383.992096, 5.083333), (384.116638, 35.489864), (384.15686, 17.111841), (384.224731, 9.556818), (384.388184, 12.675), (384.492462, 29.361111), (384.643005, 20.9), (384.776794, 17.818182), (384.966187, 47.720589), (385.115692, 95.764832), (385.180542, 17396.365234), (385.348511, 82.083336), (385.416931, 109.986839), (385.443634, 67.0), (385.475006, 52.404999), (385.509796, 76.17308), (385.549805, 95.006943), (385.581726, 74.761902), (385.617767, 49.875), (385.705353, 87.201668), (385.729095, 89.089996), (385.787903, 79.355392), (385.8414, 15.013889), (385.896423, 83.234589), (386.040466, 48.961956), (386.08847, 33.512501), (386.183502, 2293.037109), (386.312012, 101.161293), (386.394012, 82.219597), (386.430084, 24.011364), (386.598022, 44.041668), (386.641846, 51.100353), (386.730713, 44.130318), (386.778595, 8.011364), (386.874695, 16.041666), (386.929169, 30.0), (386.964508, 22.445), (386.997192, 30.6), (387.166107, 27.892857), (387.384033, 65.625), (387.463104, 68.479347), (387.53949, 31.102272), (387.957581, 11.778846), (388.018005, 30.003571), (388.223602, 6.05), (390.049408, 15.041667), (390.723755, 47.315216), (396.356873, 23.720238), (401.990967, 23.25), (448.811584, 11.680555), (567.525085, 36.23077), (995.118774, 12.892858)]"
2565,CCMSLIB00000848236,4160,CC(C(CCCCCCCCCCCCCCCCC(C(C)O)OC1C(C(C(C(O1)CO)O)O)O)O)NCC(=O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,594.4211735400905,"[(69.962463, 57.0), (70.036896, 287.0), (70.065216, 2540.0), (70.234695, 355.0), (70.643333, 28.0), (70.799431, 39.0), (70.886642, 164.0), (71.013245, 456.0), (71.034943, 301.0), (71.04924, 1423.0), (71.068779, 402.0), (71.085114, 405.0), (71.798523, 43.0), (72.044365, 621.0), (72.0886, 482.0), (72.69532, 135.0), (72.972351, 303.0), (73.0271, 1785.0), (73.11998, 324.0), (74.022369, 485.0), (74.058128, 1294.0), (74.208504, 74.0), (74.237389, 203.0), (75.306778, 253.0), (75.833763, 189.0), (75.923897, 138.0), (75.973228, 96.0), (76.038521, 29642.0), (76.154709, 110.0), (76.189789, 182.0), (76.281105, 121.0), (76.463242, 69.0), (76.499977, 272.0), (76.989388, 162.0), (77.041199, 467.0), (77.552887, 143.0), (77.716187, 73.0), (77.751274, 111.0), (77.856369, 158.0), (77.939728, 213.0), (78.045753, 119.0), (79.050865, 1064.0), (80.255203, 290.0), 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2674,CCMSLIB00000085775,4248,CCCNC(C)(C)COC(=O)C1=CC=CC=C1,[M + H]+,Q-ToF (LCMS),P,,,236.16450536409053,"[(45.002731, 164.0), (45.0909, 156.0), (45.270172, 156.0), (45.366646, 176.0), (45.385418, 184.0), (45.494095, 184.0), (45.508862, 76.0), (45.542439, 220.0), (45.586773, 184.0), (45.749527, 180.0), (45.818211, 148.0), (45.842464, 76.0), (45.895039, 152.0), (45.928753, 88.0), (46.058338, 144.0), (46.089413, 164.0), (46.263889, 172.0), (46.293678, 72.0), (46.379032, 184.0), (46.43327, 212.0), (46.521469, 188.0), (46.685879, 88.0), (46.768875, 168.0), (46.806995, 40.0), (46.864204, 176.0), (46.953991, 176.0), (47.083836, 168.0), (47.097492, 244.0), (47.142582, 112.0), (47.164448, 220.0), (47.186321, 224.0), (47.243763, 128.0), (47.276604, 140.0), (47.316299, 120.0), (47.456051, 160.0), (47.49445, 192.0), (47.597385, 148.0), (47.688057, 132.0), (47.758183, 128.0), (47.844875, 152.0), (48.033974, 204.0), (48.108196, 184.0), (48.166195, 92.0), (48.213173, 180.0), (48.229759, 188.0), 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96.0), (1339.242554, 44.0), (1340.575928, 196.0), (1341.399536, 160.0), (1341.77124, 120.0), (1342.011963, 148.0), (1342.237915, 148.0), (1343.346558, 140.0), (1343.44873, 196.0), (1344.346191, 132.0), (1344.419189, 240.0), (1344.733032, 100.0), (1345.813477, 180.0), (1345.871826, 172.0), (1345.937622, 100.0), (1347.588379, 228.0), (1347.953735, 172.0), (1348.107178, 132.0), (1349.4375, 204.0), (1349.868896, 116.0), (1350.022461, 172.0), (1350.263916, 128.0), (1351.49292, 232.0), (1351.939209, 160.0), (1353.80603, 148.0), (1354.033081, 180.0), (1354.208862, 136.0), (1355.036621, 144.0), (1355.842773, 264.0), (1356.986328, 184.0), (1357.481689, 188.0), (1357.558228, 168.0), (1357.939575, 140.0), (1359.494995, 80.0), (1360.515259, 176.0), (1362.931763, 204.0), (1363.188843, 96.0), (1364.122314, 136.0), (1364.188477, 180.0), (1364.379639, 136.0), (1364.497314, 204.0), (1365.306152, 172.0), (1368.227417, 176.0), (1368.359985, 128.0), (1370.186523, 116.0), (1370.62854, 156.0), (1371.977417, 140.0), (1372.596802, 112.0), (1372.832764, 148.0), (1373.216187, 176.0), (1373.36377, 104.0), (1373.79895, 212.0), (1374.713867, 176.0), (1375.311768, 52.0), (1375.791626, 152.0), (1375.939819, 216.0), (1376.086914, 228.0), (1376.721924, 208.0), (1376.795776, 124.0), (1376.943481, 164.0), (1377.438354, 192.0), (1378.768433, 236.0), (1379.522339, 80.0), (1380.098999, 152.0), (1380.697998, 144.0), (1381.319336, 160.0), (1381.489502, 156.0), (1381.837158, 132.0), (1383.265503, 252.0), (1384.079956, 268.0), (1384.368774, 196.0), (1385.302002, 172.0), (1386.065186, 192.0), (1386.487549, 136.0), (1386.991577, 144.0), (1387.658813, 188.0), (1389.090088, 132.0), (1389.67627, 160.0), (1389.787476, 120.0), (1389.928467, 152.0), (1390.114014, 156.0), (1390.217896, 164.0), (1391.197754, 140.0), (1391.999634, 172.0), (1392.266968, 120.0), (1392.348633, 248.0), (1392.504639, 168.0), (1392.749756, 188.0), (1392.953369, 184.0), (1393.009766, 156.0), (1393.856689, 192.0), (1394.213379, 144.0), (1394.874878, 140.0), (1394.992676, 196.0), (1395.246582, 144.0), (1395.67041, 388.0), (1396.332275, 192.0), (1397.13562, 160.0), (1397.29187, 140.0), (1397.991333, 88.0), (1398.296509, 108.0), (1398.370972, 124.0), (1398.437866, 148.0), (1398.534668, 76.0), (1398.854736, 56.0), (1399.591797, 152.0), (1399.807739, 156.0), (1401.476318, 100.0), (1401.930908, 204.0), (1403.056519, 44.0), (1403.884155, 116.0), (1404.025269, 200.0), (1404.100464, 152.0), (1404.920898, 160.0), (1405.047729, 128.0), (1405.368652, 128.0), (1405.667114, 140.0), (1406.182007, 112.0), (1406.61499, 160.0), (1406.794067, 212.0), (1406.958374, 88.0), (1408.063477, 148.0), (1408.317505, 84.0), (1408.646118, 152.0), (1409.512817, 228.0), (1409.628662, 228.0), (1410.252686, 208.0), (1410.56665, 164.0), (1411.067505, 188.0), (1411.396484, 136.0), (1411.905029, 196.0), (1412.136963, 304.0), (1412.667969, 172.0), (1412.982178, 100.0), (1413.319214, 188.0), (1413.962524, 128.0), (1414.299316, 172.0), (1414.501465, 196.0), (1415.542114, 148.0), (1416.852905, 148.0), (1417.130127, 164.0), (1418.141846, 132.0), (1418.344238, 128.0), (1418.449219, 132.0), (1418.584106, 236.0), (1418.94397, 120.0), (1419.566284, 180.0), (1420.721436, 180.0), (1420.976562, 136.0), (1421.314209, 224.0), (1421.636841, 128.0), (1421.952026, 132.0), (1422.958008, 200.0), (1424.317261, 152.0), (1427.278442, 160.0), (1427.654419, 108.0), (1427.925171, 180.0), (1428.04248, 180.0), (1428.143311, 208.0), (1428.459229, 128.0), (1428.760132, 136.0), (1429.896362, 100.0), (1429.964111, 156.0), (1430.506104, 248.0), (1430.619019, 164.0), (1430.671753, 104.0), (1430.822266, 160.0), (1431.093384, 48.0), (1431.454834, 128.0), (1431.808716, 232.0), (1433.390747, 164.0), (1434.664551, 224.0), (1434.845459, 192.0), (1435.086792, 192.0), (1435.177246, 236.0), (1435.659912, 144.0), (1435.742798, 140.0), (1436.557495, 204.0), (1437.138428, 216.0), (1437.719482, 188.0), (1437.893066, 164.0), (1439.176392, 160.0), (1439.395386, 148.0), (1439.538818, 96.0), (1440.422485, 168.0), (1440.588745, 76.0), (1440.777588, 140.0), (1441.038208, 172.0), (1441.434937, 120.0), (1442.425049, 44.0), (1442.553589, 188.0), (1442.878662, 256.0), (1442.946655, 148.0), (1443.672607, 124.0), (1443.725586, 204.0), (1444.799683, 60.0), (1445.268799, 212.0), (1445.473022, 132.0), (1446.51001, 160.0), (1447.123169, 188.0), (1447.244385, 156.0), (1447.433594, 188.0), (1447.547241, 172.0), (1447.713867, 216.0), (1448.403076, 180.0), (1448.777954, 228.0), (1449.577393, 32.0), (1449.997803, 208.0), (1450.070068, 112.0), (1450.32019, 88.0), (1450.979736, 212.0), (1453.35376, 124.0), (1453.900146, 148.0), (1454.621216, 176.0), (1455.236084, 52.0), (1455.403198, 132.0), (1455.936157, 252.0), (1456.192993, 180.0), (1456.306885, 148.0), (1457.720093, 136.0), (1458.936157, 124.0), (1459.765015, 104.0), (1459.939819, 124.0), (1460.114746, 148.0), (1460.3125, 224.0), (1460.791748, 164.0), (1460.959106, 176.0), (1461.149292, 184.0), (1461.583008, 144.0), (1461.780884, 128.0), (1461.864624, 132.0), (1462.031982, 132.0), (1462.100464, 180.0), (1462.656128, 148.0), (1463.021484, 216.0), (1463.219482, 124.0), (1463.508789, 140.0), (1464.31604, 144.0), (1464.727417, 220.0), (1466.228394, 180.0), (1466.327515, 180.0), (1466.502808, 120.0), (1466.883911, 48.0), (1467.974243, 172.0), (1468.584351, 212.0), (1469.46167, 108.0), (1469.949951, 184.0), (1470.255249, 148.0), (1470.514771, 152.0), (1471.140747, 196.0), (1471.99585, 204.0), (1473.439453, 124.0), (1474.18396, 196.0), (1474.555176, 120.0), (1474.944946, 164.0), (1475.648315, 136.0), (1476.489502, 152.0), (1476.956055, 176.0), (1477.72876, 88.0), (1477.843506, 120.0), (1477.927612, 88.0), (1478.601074, 164.0), (1478.845947, 76.0), (1479.175171, 68.0), (1479.312988, 324.0), (1479.772339, 180.0), (1480.890381, 208.0), (1481.349976, 136.0), (1481.671753, 156.0), (1481.870972, 136.0), (1481.924561, 184.0), (1483.058716, 168.0), (1483.342407, 168.0), (1483.495728, 140.0), (1484.300781, 152.0), (1484.722534, 188.0), (1485.827148, 128.0), (1486.1427, 148.0), (1486.924438, 180.0), (1487.262207, 80.0), (1488.106689, 152.0), (1488.244873, 72.0), (1488.359985, 164.0), (1488.421509, 68.0), (1488.490601, 92.0), (1488.80542, 100.0), (1488.968506, 156.0), (1489.696411, 48.0), (1489.873169, 116.0), (1490.026733, 340.0), (1490.364868, 32.0), (1490.503174, 72.0), (1492.640137, 220.0), (1494.101562, 168.0), (1494.163086, 112.0), (1494.647827, 168.0), (1496.433594, 160.0), (1496.924927, 192.0), (1497.966187, 88.0), (1498.181885, 36.0), (1498.251221, 232.0), (1498.944702, 40.0), (1499.222168, 48.0), (1499.376221, 180.0), (1500.255005, 108.0), (1500.825562, 220.0), (1502.182983, 88.0), (1504.042725, 192.0), (1504.482666, 224.0), (1504.976807, 128.0)]"
2715,CCMSLIB00001058322,3587,C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,[M + H]+,Orbitrap (LCMS),P,,,221.04915832809053,"[(71.371574, 2478.176025), (71.990677, 19376.865234), (72.394753, 2541.165527), (72.956711, 3067.682861), (74.006287, 13342.451172), (74.342583, 2917.480957), (76.095154, 2561.911865), (77.039001, 6032.437988), (86.187515, 2810.237793), (89.9963, 2824.754883), (90.976883, 30032.878906), (92.049675, 41230.347656), (94.065262, 650992.6875), (94.259392, 2692.653076), (95.049248, 19075.839844), (101.984276, 6110.249512), (102.012115, 7606726.0), (102.039734, 6236.491211), (120.044449, 70975.40625), (125.594719, 2955.831543), (127.991585, 1035026.5), (164.885025, 6153.971191), (174.813171, 2763.305908), (180.826935, 3477.605225), (196.393082, 4588.657227), (197.182556, 3650.606689), (200.051926, 2693.347412), (216.350189, 3094.929932), (221.049652, 2388588.0), (221.117477, 4496.304688), (225.647324, 2890.094482)]"
2725,CCMSLIB00000005800,4085,CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl,[M + H]+,Unknown (LCMS),P,,,327.137848,"[(100.060997, 9.121621), (101.106979, 48.568069), (101.210098, 10.6421), (104.781715, 7.35), (105.05883, 10.28677), (109.07415, 16.56349), (114.489525, 9.148334), (115.052521, 39.927231), (119.061668, 28.72303), (119.422722, 6.386968), (123.036285, 18.666849), (123.994186, 91.517159), (125.434883, 5.019261), (130.059479, 10.10417), (132.068512, 34.472569), (137.038879, 10.68687), (138.048874, 55.553421), (138.148697, 3.640152), (143.057526, 50.17717), (143.495285, 22.50016), (150.948425, 18.23704), (152.02298, 11.70417), (152.94693, 84.977364), (152.979935, 4.845238), (153.001465, 1.026786), (153.021683, 33.47646), (154.948868, 105.636497), (155.069611, 1.843202), (155.229935, 4.500425), (156.859879, 20.58284), (164.047028, 150.605301), (164.104431, 7.333675), (166.066498, 11.57407), (167.0728, 19.2826), (167.333344, 4.835526), (170.918259, 44.67675), (170.955994, 2.333333), (176.782455, 20.240999), (179.061981, 8.645833), (181.068756, 16.50182), (185.65889, 12.13361), (190.888885, 12.76546), (190.997604, 7.000992), (191.028214, 8.673612), (191.059219, 298.27359), (191.096115, 8.363971), (191.122757, 7.11574), (192.067596, 4034.443115), (192.126434, 27.816879), (192.158768, 11.23503), (192.203644, 10.54943), (192.222122, 4.145833), (192.23204, 8.192628), (192.300552, 21.460779), (192.338181, 6.177696), (192.348221, 15.36227), (192.367126, 5.216094), (192.403595, 5.461538), (192.429688, 28.045521), (192.709854, 7.014423), (192.740417, 5.647059), (192.773468, 14.21562), (192.788773, 9.500534), (192.91275, 9.030372), (192.999344, 8.844444), (194.092651, 13.30669), (200.022552, 61.200199), (203.094086, 7.537624), (205.077042, 9.333713), (206.082184, 83.088539), (207.093369, 39.335621), (208.082275, 10.12297), (208.097427, 41.441269), (209.088303, 19.366119), (212.268097, 9.048387), (213.028656, 5.177696), (214.036652, 38.05146), (215.033585, 78.682617), (218.084381, 74.459778), (219.088303, 31.78088), (220.086243, 107.622803), (221.106644, 17.8335), (224.654007, 13.34694), (225.72438, 19.178699), (225.849258, 12.35007), (225.890381, 9.064692), (225.961517, 6.821047), (226.027893, 186.036606), (226.268509, 11.56793), (226.834656, 25.715799), (226.986542, 28.81669), (227.03714, 5014.117188), (227.098969, 42.301651), (227.125946, 21.64913), (227.163727, 7.02374), (227.201126, 6.902778), (227.221161, 24.71015), (227.247787, 13.61199), (227.294678, 7.334559), (227.503113, 7.077139), (227.546646, 11.00034), (227.64444, 6.349116), (227.825256, 13.5536), (227.859085, 5.801667), (228.203613, 12.74292), (229.030014, 39.808849), (229.052917, 1095.890991), (229.113922, 10.28815), (229.472397, 7.629808), (229.655869, 16.00104), (229.855591, 11.79293), (231.090363, 10.07576), (234.052094, 10.36642), (234.103119, 134.518707), (235.108536, 226.789001), (235.551117, 5.297861), (239.037537, 72.331703), (240.039429, 31.08749), (240.7314, 9.412783), (241.049255, 96.299347), (241.573868, 6.3375), (241.757751, 7.243511), (242.055496, 40.718369), (242.544022, 8.555921), (243.034393, 31.574169), (243.067795, 130.980301), (243.323532, 4.911574), (244.063492, 637.545715), (244.49736, 5.347222), (244.643616, 8.571854), (244.720184, 9.259259), (244.743561, 6.002778), (245.451172, 8.816737), (245.836395, 6.642045), (246.100586, 82.107094), (246.931961, 6.541667), (248.012878, 12.67465), (248.932236, 28.39987), (251.608856, 6.35852), (252.039459, 8.710134), (253.052017, 417.479095), (253.184341, 6.122685), (253.267059, 7.076845), (253.593979, 7.08188), (253.73735, 17.896709), (254.056976, 293.889893), (254.347809, 7.514423), (254.381104, 5.041159), (255.069565, 22.3393), (255.810287, 12.71338), (256.063477, 130.815201), (256.137482, 8.83443), (256.355408, 17.85965), (256.824127, 9.222552), (258.079865, 15.00642), (259.108246, 57.934978), (264.462982, 6.76875), (264.557129, 5.333699), (265.022461, 13.12329), (265.957306, 9.739865), (266.05899, 26.470221), (266.660736, 10.26434), (266.891418, 5.221154), (267.069, 30.610241), (267.473572, 10.68293), (267.916748, 8.320076), (268.061737, 443.071899), (268.231049, 7.10947), (268.306915, 26.773491), (268.334808, 75.981796), (268.38269, 26.189369), (268.413483, 182.127594), (268.440063, 119.138397), (268.463928, 141.059097), (268.490112, 82.839851), (268.527924, 155.193695), (268.578003, 36.876221), (268.602997, 184.196793), (268.618225, 119.028702), (268.639099, 69.975594), (268.670929, 173.168793), (268.691193, 24.881701), (268.707153, 29.06061), (268.734283, 164.660507), (268.769073, 174.065598), (268.820129, 153.011307), (268.861725, 75.562149), (268.885376, 20.983549), (268.954102, 180.813095), (269.011841, 21.60218), (269.077362, 58.173592), (269.207672, 67.27726), (269.22641, 119.161697), (269.244446, 18.688601), (269.266083, 14.62932), (269.288635, 38.544621), (269.374481, 62.355049), (269.51358, 53.984001), (269.681885, 32.40152), (269.833679, 9.505208), (269.893188, 20.26408), (269.916779, 27.536739), (269.942932, 17.6875), (269.99765, 24.302811), (270.029449, 107.861), (270.079987, 191834.203125), (270.348846, 4.942345), (270.591278, 82.616158), (270.606842, 103.134102), (270.653137, 41.454441), (270.669342, 112.049202), (270.703857, 81.730263), (270.747803, 66.525238), (270.799286, 76.121048), (270.871948, 65.866722), (270.899292, 112.930901), (270.922211, 63.06403), (270.965424, 40.81831), (270.979614, 14.16287), (270.998108, 64.164864), (271.033325, 107.069298), (271.153198, 39.904339), (271.241821, 79.913948), (271.276001, 15.84375), (271.32135, 31.27836), (271.351318, 93.250443), (271.40567, 31.6071), (271.435913, 16.74317), (271.471436, 42.56926), (271.508118, 43.353619), (271.563263, 79.461632), (271.626129, 5.008152), (271.640778, 45.18256), (271.691559, 68.177933), (271.763947, 30.569799), (272.110352, 34.713322), (272.223633, 20.862921), (272.281036, 66.508423), (272.377594, 4.440025), (272.45285, 61.029461), (272.492371, 6.53125), (272.532562, 10.50046), (272.653503, 22.12763), (272.85498, 8.542969), (272.986969, 8.958333), (273.068268, 8.078526), (273.189606, 7.900463), (273.335724, 7.561237), (273.364075, 6.836111), (273.478546, 10.85507), (273.522614, 5.354167), (273.561646, 6.326684), (273.590546, 16.87945), (273.873291, 9.849537), (273.959106, 9.547242), (274.121399, 9.668056), (274.166077, 23.03352), (274.776764, 9.130208), (274.887329, 4.893939), (274.920471, 11.05769), (275.077545, 7.530682), (275.437347, 12.96307), (275.459991, 8.873397), (277.808319, 8.0), (278.223969, 6.5625), (279.444641, 18.167789), (279.735657, 14.19114), (280.06546, 56.791779), (281.070312, 94.916969), (282.887604, 21.552509), (283.137543, 6.701868), (284.092743, 122.9981), (284.550354, 7.846036), (287.798004, 16.807289), (292.260345, 4.84), (292.296478, 9.845834), (292.612152, 6.556019), (294.07431, 15.8907), (294.125397, 8.360119), (294.208496, 15.92351), (294.292419, 19.0641), (294.327789, 7.333929), (294.354523, 17.264259), (294.382507, 18.449511), (294.416321, 19.0245), (294.432281, 17.09271), (294.452332, 8.885417), (294.511688, 9.480073), (294.59549, 12.76223), (294.740997, 30.14959), (294.841278, 12.77467), (295.225586, 8.911765), (295.265594, 7.211957), (295.391083, 8.966115), (295.450989, 7.636742), (295.468811, 8.000409), (295.606384, 6.611111), (295.62561, 9.061728), (295.838776, 10.30341), (296.004852, 9.018581), (296.032349, 15.20777), (296.050018, 44.926491), (296.094879, 14714.620117), (296.166809, 104.161003), (296.210785, 11.83941), (296.248138, 16.063391), (296.270996, 12.52377), (296.293762, 18.931549), (296.314178, 22.007481), (296.335419, 67.127441), (296.36911, 53.94788), (296.391632, 71.673813), (296.409485, 27.615919), (296.43573, 90.908318), (296.465302, 9.658334), (296.487183, 27.904619), (296.501984, 15.21338), (296.545929, 42.592419), (296.577087, 13.59514), (296.615051, 23.634439), (296.671997, 5.335648), (296.697418, 33.38224), (296.714722, 40.99572), (296.749725, 29.624611), (296.798309, 32.579041), (296.998108, 21.92853), (297.143524, 16.171761), (297.577637, 16.769979), (297.82959, 4.834005), (298.216125, 17.538401), (298.478363, 8.172414), (299.055725, 6.71875), (301.287598, 15.02), (307.763275, 8.953373), (310.106476, 10.23843), (321.512604, 12.90829), (323.116394, 7.186728), (323.804504, 7.005747), (324.517273, 6.129902), (325.025818, 87.232109), (325.05191, 38.755699), (325.085876, 108.024597), (325.118927, 317.299286), (325.150299, 5.6875), (325.193024, 88.808052), (325.212891, 68.934448), (325.245514, 17.839279), (325.278961, 90.594009), (325.309204, 34.906551), (325.329193, 95.769958), (325.352386, 79.757133), (325.372284, 21.86611), (325.394501, 91.232277), (325.436829, 112.543297), (325.492371, 28.708361), (325.603302, 9.508333), (325.666595, 35.218719), (325.752045, 42.946442), (325.87677, 17.590281), (326.000214, 12.69756), (326.033325, 118.215698), (326.104675, 17.996771), (326.451691, 10.20357), (326.473236, 24.561331), (326.531097, 17.60531), (326.551453, 33.774769), (326.584625, 11.85042), (326.610443, 17.049999), (326.648438, 9.030934), (326.697144, 9.25435), (326.724152, 69.572159), (326.795074, 8.083333), (326.832214, 119.761902), (326.876038, 15.36162), (326.900238, 21.949051), (326.930603, 9.840278), (327.005829, 12.47444), (327.067535, 130.363998), (327.137848, 93959.851562), (327.671204, 25.02766), (327.745453, 9.636688), (327.761353, 93.740837), (327.791107, 43.790821), (327.80957, 45.098961), (327.847595, 154.018494), (327.889435, 102.435799), (327.92395, 152.897598), (327.978821, 55.65218), (327.993317, 77.078453), (328.058472, 86.613838), (328.083679, 47.40572), (328.214386, 32.013512), (328.237335, 14.81596), (328.28302, 118.560997), (328.522064, 30.474001), (328.582397, 22.18095), (328.604797, 22.468519), (328.628113, 44.078999), (328.651276, 12.25174), (328.715057, 48.50383), (328.901642, 17.939831), (328.946716, 38.472309), (329.199554, 24.06245), (329.267578, 12.50298), (329.386902, 14.00107), (329.557983, 9.011701), (329.580231, 14.68298), (329.745026, 15.61465), (329.861542, 12.06187), (330.151917, 6.205883), (330.347778, 8.279279), (330.455261, 7.697348), (330.58197, 11.92803), (331.075592, 15.09261), (331.194763, 8.860577), (331.266937, 12.25929), (331.310059, 14.97798), (333.911072, 14.45474), (335.272766, 10.11343), (335.334167, 5.840278), (336.101288, 4.898551), (337.103363, 6.357073), (337.50592, 10.56765), (340.509003, 11.78996), (349.36853, 9.490886), (361.460876, 6.56891), (486.289917, 13.35929), (683.801331, 6.003677), (703.5, 6.90625), (992.567505, 43.243389), (1035.903198, 13.89535), (1108.943359, 43.118061)]"
2745,CCMSLIB00000851841,4301,CCC(C)C(=O)OC12C(C1(C)C)C3C=C(CC4(C(C3(C(C2OC(=O)C(=CC)C)C)O)C=C(C4=O)C)O)CO,[M + H]+,Bruker Q-ToF (LCMS),P,,,531.2952447560905,"[(73.4319, 62.0), (81.043976, 85.0), (84.0494, 101.0), (87.237228, 161.0), (91.735016, 220.0), (93.07032, 164.0), (95.072418, 141.0), (97.02652, 185.0), (105.047272, 130.0), (105.070656, 549.0), (107.049545, 77.0), (107.082962, 288.0), (108.088593, 432.0), (109.098694, 181.0), (109.773811, 139.0), (111.039383, 142.0), (115.049858, 131.0), (117.070953, 430.0), (119.084846, 218.0), (120.974075, 141.0), (121.025146, 217.0), (121.06237, 113.0), (122.062401, 153.0), (128.060974, 250.0), (129.065231, 178.0), (131.062225, 102.0), (131.089066, 448.0), (133.064865, 143.0), (133.102707, 306.0), (133.80838, 155.0), (135.05127, 246.0), (135.081833, 426.0), (135.116425, 111.0), (136.971252, 157.0), (137.062881, 201.0), (138.090225, 114.0), (138.944672, 67.0), (139.026901, 177.0), (140.934097, 93.0), (143.082535, 354.0), (145.065323, 239.0), (145.101288, 154.0), (146.111511, 229.0), (147.079971, 455.0), (148.786652, 174.0), (149.048553, 142.0), (149.089905, 110.0), (149.35878, 104.0), (153.088333, 172.0), (154.07756, 229.0), (155.083984, 460.0), (156.091827, 420.0), (157.063019, 194.0), (157.102448, 779.0), (158.106659, 277.0), (159.07251, 163.0), (159.091583, 288.0), (159.112473, 293.0), (161.036621, 101.0), (161.061646, 199.0), (161.095352, 478.0), (163.113724, 397.0), (165.053818, 152.0), (166.081345, 100.0), (168.092438, 178.0), (169.083511, 340.0), (170.108139, 321.0), (171.112381, 549.0), (172.088943, 102.0), (173.093781, 264.0), (173.132309, 101.0), (175.075119, 250.0), (176.108734, 90.0), (177.024094, 88.0), (177.094452, 134.0), (178.075134, 87.0), (179.085678, 130.0), (180.064804, 96.0), (181.052917, 99.0), (181.102921, 675.0), (183.083527, 95.0), (183.123688, 442.0), (184.082764, 77.0), (184.123657, 152.0), (184.509155, 174.0), (185.01503, 132.0), (185.095673, 391.0), (186.076706, 116.0), (186.101761, 353.0), (187.10791, 612.0), (187.148544, 118.0), (188.120102, 238.0), (188.863358, 126.0), (189.084518, 224.0), (190.083908, 174.0), (191.105133, 188.0), (191.592438, 75.0), (192.082489, 133.0), (193.102646, 323.0), (194.058502, 118.0), (194.115845, 243.0), (195.052765, 109.0), (195.083115, 332.0), (195.123016, 291.0), (195.288773, 159.0), (196.084961, 233.0), (196.125504, 259.0), (197.009232, 125.0), (197.095154, 553.0), (197.138321, 325.0), (198.070374, 118.0), (198.13533, 111.0), (199.114502, 311.0), (199.147278, 412.0), (199.753372, 73.0), (201.092804, 117.0), (202.106201, 152.0), (202.137039, 131.0), (203.067444, 105.0), (205.123611, 124.0), (207.075256, 105.0), (207.115326, 319.0), (209.099777, 1040.0), (210.106216, 421.0), (211.111649, 1025.0), (212.085083, 238.0), (213.096863, 117.0), (213.136505, 404.0), (215.112411, 426.0), (217.006882, 235.0), (217.09108, 231.0), (217.160492, 71.0), (218.095276, 94.0), (219.030701, 203.0), (219.063431, 169.0), (219.119034, 148.0), (220.081284, 223.0), (221.088562, 97.0), (222.09993, 450.0), (222.13913, 308.0), (222.271118, 92.0), (223.112473, 1164.0), (223.151978, 836.0), (224.085922, 258.0), (224.115158, 217.0), (225.090454, 355.0), (225.127747, 459.0), (225.17601, 137.0), (227.117615, 292.0), (228.099426, 116.0), (229.125443, 179.0), (231.113983, 258.0), (231.72908, 115.0), (232.08905, 95.0), (232.118744, 196.0), (233.090942, 285.0), (233.1409, 188.0), (234.09491, 309.0), (235.082947, 294.0), (235.116455, 631.0), (236.10791, 292.0), (237.072235, 113.0), (237.097244, 132.0), (237.135315, 145.0), (238.078598, 105.0), (238.133118, 270.0), (238.631516, 95.0), (239.105499, 269.0), (239.162537, 63.0), (239.73172, 129.0), (240.120071, 121.0), (241.106186, 493.0), (241.161652, 182.0), (242.133255, 168.0), (245.085999, 99.0), (245.12001, 169.0), (247.144516, 737.0), (248.121292, 353.0), (249.084976, 84.0), (249.131775, 265.0), (250.038925, 73.0), (250.061325, 108.0), (250.121857, 95.0), (250.144821, 274.0), (251.107834, 1031.0), 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(626.241943, 91.0), (1932.669189, 82.0), (1996.762695, 251.0)]"
2746,CCMSLIB00000086111,4302,CC1=CC(=CC=C1)C2CN(CCC3=C(C(=C(C=C23)O)O)Cl)C,[M + H]+,Unknown (LCMS),P,,,318.12677,"[(45.004166, 136.0), (45.042896, 96.0), (45.163193, 132.0), (45.172558, 192.0), (45.218048, 48.0), (45.232773, 128.0), (45.38818, 72.0), (45.429756, 160.0), (45.529079, 56.0), (45.705177, 156.0), (45.729401, 104.0), (45.777866, 44.0), (45.920719, 136.0), (45.988274, 168.0), (46.025978, 180.0), (46.043533, 140.0), (46.081356, 128.0), (46.114555, 176.0), (46.169216, 200.0), (46.220619, 108.0), (46.240074, 240.0), (46.419739, 164.0), (46.450935, 156.0), (46.554085, 200.0), (46.600266, 188.0), (46.658707, 160.0), (46.691341, 188.0), (46.786587, 228.0), (46.845146, 128.0), (46.911919, 76.0), (46.931004, 188.0), (46.954185, 32.0), (46.993744, 112.0), (47.115593, 80.0), (47.246494, 116.0), (47.301231, 140.0), (47.346413, 68.0), (47.40258, 176.0), (47.423138, 144.0), (47.590878, 216.0), (47.712772, 220.0), (47.858612, 48.0), (48.028114, 100.0), (48.068123, 176.0), (48.098488, 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2797,CCMSLIB00003140175,4343,CC(C)CC(C(=O)NCC(=O)NC(CC(C)C)C(=O)O)N,[M + H]+,Unknown (LCMS),P,,,302.20743279609053,"[(84.081223, 4484.856445), (86.09713, 298035.375), (92.703148, 2753.405029), (120.080849, 3044.191162), (129.054291, 2741.164551), (132.101349, 39367.84375), (132.274246, 2386.054932), (143.117874, 264157.15625), (149.176346, 2688.455322), (157.133942, 3369.845459), (171.112762, 39106.339844), (181.866425, 2389.232422), (188.071915, 3088.123779), (189.123276, 36128.339844), (228.343735, 2517.61084), (256.142181, 2940.719971), (284.108124, 5404.48291), (302.102173, 17585.748047), (302.148926, 4747.163574)]"
2837,CCMSLIB00000848845,4378,CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(C)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,495.3316302640905,"[(71.051971, 129.0), (72.053741, 156.0), (76.512268, 219.0), (78.064064, 270.0), (79.055397, 745.0), (81.032654, 125.0), (81.069687, 1059.0), (82.071304, 355.0), (83.048187, 314.0), (83.086189, 2795.0), (85.064583, 202.0), (85.098373, 348.0), (85.587906, 81.0), (91.038567, 160.0), (91.055679, 1140.0), (91.091431, 276.0), (91.558876, 179.0), (93.070946, 2088.0), (94.073387, 134.0), (94.365578, 188.0), (94.658424, 307.0), (94.965179, 291.0), (95.049316, 4913.0), (95.08609, 8328.0), (96.043282, 132.0), (96.088226, 477.0), (97.065697, 1093.0), (97.098534, 207.0), (103.056946, 288.0), (104.021172, 282.0), (105.032623, 631.0), (105.070358, 1683.0), (105.408684, 165.0), (106.073524, 557.0), (107.045631, 167.0), (107.085243, 5526.0), (108.088814, 367.0), (109.042007, 164.0), (109.067558, 1240.0), (109.099831, 369.0), (110.067245, 217.0), 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(1497.000732, 144.0), (1498.086792, 132.0), (1498.356323, 136.0), (1498.75708, 144.0), (1499.712646, 160.0), (1500.090332, 100.0), (1500.836914, 160.0), (1501.154297, 140.0), (1501.401001, 84.0), (1501.509033, 116.0), (1501.601562, 84.0), (1502.60437, 76.0), (1503.568848, 116.0), (1503.823608, 136.0), (1504.047363, 232.0), (1504.255859, 192.0)]"
2893,CCMSLIB00000849589,4421,C1=CC(=CC=C1C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,391.1387441160905,"[(79.045341, 75.0), (85.025856, 329.0), (91.054306, 708.0), (91.587112, 81.0), (92.063187, 259.0), (95.044609, 83.0), (97.028763, 163.0), (105.045517, 88.0), (107.049004, 2763.0), (108.049095, 136.0), (109.026825, 125.0), (112.053864, 130.0), (117.070061, 64.0), (119.050728, 985.0), (120.05542, 699.0), (121.019173, 99.0), (121.059731, 120.0), (123.041168, 136.0), (123.117645, 55.0), (127.054741, 221.0), (131.047104, 301.0), (133.064758, 256.0), (135.044617, 2318.0), (135.109146, 153.0), (136.050415, 1153.0), (137.023361, 127.0), (137.054169, 138.0), (141.046295, 115.0), (143.08725, 155.0), (144.057541, 510.0), (145.046204, 132.0), (145.066711, 640.0), (145.85762, 233.0), (149.057068, 166.0), (153.026398, 158.0), (153.068817, 411.0), (154.261581, 79.0), (155.085587, 594.0), (156.453842, 88.0), (157.106812, 188.0), (158.072769, 90.0), (158.974365, 144.0), (159.040894, 91.0), (159.079849, 201.0), (161.06076, 131.0), (161.097137, 162.0), (162.974167, 203.0), (163.033447, 131.0), (164.988297, 77.0), (165.073166, 562.0), (171.041214, 92.0), (179.074463, 124.0), (181.002563, 164.0), (181.066269, 527.0), (183.077454, 425.0), (187.077316, 252.0), (187.510483, 207.0), (192.943298, 139.0), (193.066833, 406.0), (195.081192, 77.0), (199.073624, 148.0), (201.092621, 456.0), (211.066055, 150.0), (211.173737, 125.0), (211.531342, 195.0), (212.086243, 158.0), (214.063095, 260.0), (222.975113, 137.0), (225.089691, 119.0), (228.078278, 219.0), (229.085602, 9928.0), (229.357422, 61.0), (230.022644, 139.0), (230.054214, 114.0), (230.090195, 688.0), (231.10463, 142.0), (241.089584, 280.0), (245.541718, 142.0), (250.0923, 78.0), (250.966492, 165.0), (253.056961, 173.0), (267.099335, 110.0), (287.476501, 103.0), (294.113983, 122.0), (304.036377, 164.0), (315.055115, 162.0), (322.076721, 90.0), (351.909393, 139.0), (354.021759, 107.0), (368.994659, 91.0), (393.183746, 85.0), (395.05899, 101.0), (409.089813, 121.0), (584.11792, 115.0), (918.017395, 91.0), (1965.561157, 94.0)]"
2900,CCMSLIB00000078704,4428,COC1=CC=C(C=C1)C2C3=C(CC4N2C(=O)CN(C4=O)CCC5=CC(=C(C=C5)OC)OC)C6=CC=CC=C6N3,[M + H]+,Unknown (LCMS),P,,,526.234,"[(95.418983, 128.0), (96.581207, 40.0), (96.657501, 188.0), (96.942024, 132.0), (97.090416, 160.0), (97.192421, 128.0), (97.361237, 144.0), (97.449631, 144.0), (97.742592, 172.0), (98.191734, 40.0), (98.416687, 212.0), (98.657715, 160.0), (98.720985, 156.0), (98.742737, 152.0), (99.16642, 60.0), (99.277443, 128.0), (99.942871, 152.0), (100.428947, 152.0), (100.634483, 200.0), (100.996185, 156.0), (101.252365, 200.0), (101.894241, 64.0), (102.101273, 84.0), (102.753891, 92.0), (102.8992, 132.0), (102.984016, 156.0), (103.109276, 236.0), (103.744835, 168.0), (103.850273, 212.0), (104.284958, 204.0), (104.364044, 196.0), (104.553215, 44.0), (104.69368, 156.0), (104.781265, 188.0), (104.822014, 160.0), (105.069038, 484.0), (105.37458, 160.0), (105.622307, 88.0), (106.044708, 184.0), (106.661888, 220.0), (106.923096, 204.0), (107.048668, 180.0), 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2931,CCMSLIB00000849544,4454,CC=C(C)C(=O)OC1C2C(C(CC(=CC(=O)C=C1C)C)O)C(=C)C(=O)O2,[M + H]+,Bruker Q-ToF (LCMS),P,,,361.1645649400905,"[(71.418579, 141.0), (79.053963, 258.0), (83.049011, 573.0), (87.042786, 172.0), (89.038284, 100.0), (91.055244, 843.0), (92.056053, 243.0), (93.072441, 101.0), (93.797569, 61.0), (95.047745, 853.0), (95.083893, 126.0), (96.053268, 160.0), (98.973251, 92.0), (99.04464, 310.0), (103.050629, 242.0), (105.030312, 326.0), (105.064545, 539.0), (106.072609, 151.0), (107.042686, 117.0), (109.02887, 239.0), (109.063553, 299.0), (109.416672, 187.0), (110.068474, 107.0), (115.051041, 69.0), (116.061691, 68.0), (117.069847, 432.0), (119.051727, 62.0), (119.084778, 1072.0), (120.084244, 156.0), (121.047562, 200.0), (121.062988, 514.0), (123.067673, 90.0), (125.058937, 120.0), (125.092918, 167.0), (128.060852, 394.0), (129.068359, 1038.0), (130.072083, 118.0), (131.055725, 195.0), (131.084946, 477.0), (133.063187, 623.0), (133.1008, 88.0), (133.315552, 122.0), (134.974945, 183.0), (135.043121, 88.0), (135.062485, 192.0), (135.080688, 287.0), (136.082855, 147.0), (137.062485, 294.0), (137.093491, 570.0), (140.009598, 161.0), (141.069611, 795.0), (142.076904, 348.0), (143.088028, 230.0), (144.089417, 359.0), (145.063583, 287.0), (145.099243, 643.0), (146.067307, 176.0), (147.08017, 1639.0), (148.083618, 220.0), (149.095734, 368.0), (150.055496, 198.0), (151.072311, 538.0), (152.991547, 87.0), (153.05751, 472.0), (154.074982, 822.0), (155.084961, 1185.0), (156.091537, 106.0), (157.065598, 88.0), (157.101761, 263.0), (158.069107, 181.0), (159.010483, 433.0), (159.079422, 231.0), (159.115417, 322.0), (160.135406, 109.0), (161.061554, 576.0), (161.094681, 436.0), (163.078873, 218.0), (163.149963, 179.0), (165.051529, 806.0), (165.088593, 744.0), (166.081604, 411.0), (167.08728, 184.0), (167.109131, 186.0), (169.080063, 230.0), (169.102448, 789.0), (170.096451, 87.0), (172.086197, 288.0), (173.098572, 313.0), (174.063049, 137.0), (175.069519, 129.0), (179.012878, 99.0), (179.067627, 75.0), (181.053665, 243.0), (181.102966, 284.0), (182.061691, 351.0), (185.095261, 299.0), (186.102066, 115.0), (187.078979, 145.0), (187.112549, 805.0), (188.114502, 92.0), (189.121033, 123.0), (192.080276, 80.0), (197.093948, 751.0), (200.116821, 218.0), (205.076782, 107.0), (212.118103, 68.0), (213.091385, 244.0), (215.104416, 517.0), (216.102753, 123.0), (219.949493, 271.0), (221.061386, 82.0), (225.091385, 752.0), (225.758057, 100.0), (229.08371, 121.0), (233.114487, 132.0), (241.092468, 74.0), (243.101288, 1186.0), (245.119385, 142.0), (247.08461, 112.0), (256.087433, 96.0), (261.110168, 846.0), (262.117096, 95.0), (282.159729, 223.0), (298.141052, 108.0), (301.158936, 119.0), (325.229553, 147.0), (336.113556, 95.0), (343.154175, 98.0), (343.197388, 58.0), (345.052155, 121.0), (360.925629, 209.0), (361.027496, 165.0), (361.196991, 250.0), (361.239014, 908.0), (362.238617, 95.0), (363.2229, 154.0)]"
2987,CCMSLIB00000849523,3128,CCC(=O)OC1C(C(C2(C3CCC4(C(C35C(C1(C2=O)O)O5)CC(=O)OC4C6=COC=C6)C)C)C(C(=O)OC)O)(C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,575.2486884880905,"[(70.133575, 148.0), (71.011414, 90.0), (71.051025, 191.0), (73.141731, 226.0), (74.707718, 222.0), (74.955315, 212.0), (75.039757, 363.0), (77.036583, 231.0), (79.02121, 162.0), (79.053032, 306.0), (79.883759, 243.0), (80.019264, 193.0), (80.05632, 176.0), (81.030693, 226.0), (81.069, 272.0), (81.65844, 86.0), (83.049988, 890.0), (83.393127, 108.0), (83.621536, 219.0), (84.048759, 280.0), (88.824333, 140.0), (90.33007, 280.0), (91.054184, 642.0), (91.709702, 239.0), (93.028931, 582.0), (93.070007, 727.0), (94.032898, 138.0), (94.072174, 140.0), (94.820892, 155.0), (95.014732, 520.0), (95.04863, 12987.0), (95.082405, 96.0), (95.139458, 192.0), (96.055405, 768.0), (96.644958, 68.0), (97.063751, 865.0), (99.079376, 130.0), (101.0215, 291.0), (103.05117, 129.0), (105.04464, 756.0), (105.068832, 1207.0), (106.039886, 152.0), (106.960678, 98.0), (107.047707, 697.0), (107.083488, 539.0), (108.082611, 123.0), (109.028122, 117.0), (109.065735, 964.0), (109.098061, 420.0), (109.275352, 54.0), (111.007065, 141.0), (111.042404, 175.0), (111.079285, 669.0), (111.209488, 51.0), (112.081345, 65.0), (113.013657, 121.0), (113.054832, 558.0), (113.820251, 219.0), (114.459755, 225.0), (115.052422, 441.0), (115.080933, 73.0), (115.142975, 201.0), (117.068726, 651.0), (118.071701, 237.0), (119.04866, 718.0), (119.084892, 1587.0), (119.145561, 172.0), (120.051636, 325.0), (120.088181, 383.0), (121.025818, 515.0), (121.064026, 699.0), (121.10289, 353.0), (121.756035, 136.0), (122.066818, 156.0), (123.043747, 935.0), (123.078728, 83.0), (124.089218, 123.0), (124.248779, 265.0), (125.058449, 1244.0), (125.095253, 464.0), (126.061958, 163.0), (126.732544, 185.0), (127.075127, 1989.0), (128.063049, 530.0), (129.070526, 775.0), (130.075333, 402.0), (131.048676, 468.0), (131.08429, 369.0), (131.527527, 51.0), (132.054947, 90.0), (132.089752, 336.0), (133.063065, 1875.0), (133.097809, 202.0), (134.072922, 166.0), (135.044052, 359.0), (135.079498, 2775.0), (135.902649, 115.0), (136.087082, 283.0), (136.808594, 128.0), (137.059769, 1732.0), (138.065384, 200.0), (139.046005, 217.0), (139.07547, 415.0), (140.077271, 147.0), (141.069092, 980.0), (142.079071, 450.0), (142.921631, 59.0), (143.085999, 1024.0), (143.122742, 89.0), (144.057098, 129.0), (144.088058, 442.0), (145.06427, 2823.0), (145.099899, 1076.0), (146.075897, 159.0), (146.106796, 122.0), (147.0439, 390.0), (147.080597, 1951.0), (147.11618, 152.0), (148.047211, 93.0), (148.108459, 142.0), (149.059601, 1804.0), (149.091965, 468.0), (149.575943, 142.0), (150.063873, 436.0), (150.097397, 174.0), (151.035919, 201.0), (151.07399, 1166.0), (151.627045, 183.0), (153.013718, 142.0), (153.063477, 1178.0), (153.087585, 1244.0), (153.353821, 91.0), (154.060562, 329.0), (154.092575, 175.0), (154.785706, 221.0), (155.03772, 312.0), (155.070343, 11712.0), (155.683105, 145.0), (156.073517, 318.0), (157.048462, 94.0), (157.06575, 342.0), (157.100601, 1160.0), (157.491882, 74.0), (157.704712, 173.0), (158.052353, 110.0), (158.074356, 77.0), (158.103806, 485.0), (159.047073, 133.0), (159.081802, 2758.0), (159.114899, 378.0), (160.087524, 545.0), (161.06044, 1041.0), (161.098984, 1387.0), (161.284576, 145.0), (161.31221, 168.0), (162.048752, 108.0), (162.067413, 245.0), (162.098969, 69.0), (163.032578, 88.0), (163.074997, 3657.0), (163.109177, 113.0), (163.224518, 73.0), (163.356964, 76.0), (163.430969, 146.0), (164.077133, 400.0), (165.060944, 612.0), (165.088791, 1082.0), (165.387482, 81.0), (166.074371, 385.0), (167.081223, 1530.0), (168.096756, 140.0), (168.613708, 94.0), (168.989105, 96.0), (169.064453, 1081.0), (169.100342, 1399.0), (169.801834, 161.0), (170.069046, 103.0), (170.10762, 144.0), (171.041321, 265.0), (171.080124, 3888.0), (171.114426, 111.0), (172.084122, 500.0), (172.248917, 65.0), (173.057236, 2029.0), (173.095963, 1929.0), (173.980759, 62.0), (174.067444, 1286.0), (174.101135, 279.0), (175.048264, 197.0), (175.075165, 2485.0), (175.11055, 103.0), (176.079315, 862.0), (177.001526, 57.0), (177.054077, 538.0), (177.089172, 747.0), (178.039551, 233.0), (178.076477, 368.0), (179.067017, 939.0), (180.072861, 128.0), (180.093719, 201.0), (180.21965, 273.0), (180.857544, 113.0), (181.043793, 126.0), (181.063141, 197.0), (181.096634, 1720.0), (181.12886, 108.0), (182.052002, 222.0), (182.077286, 728.0), (182.103928, 487.0), (182.698944, 92.0), (183.079819, 1544.0), (183.115387, 1400.0), (183.487625, 82.0), (184.04892, 133.0), (184.090866, 905.0), (184.125488, 136.0), (185.059143, 354.0), (185.093491, 2159.0), (185.130981, 110.0), (186.095367, 404.0), (187.026627, 88.0), (187.074127, 2196.0), (187.111145, 1325.0), (187.146652, 120.0), (187.890564, 147.0), (188.079803, 421.0), (188.696579, 71.0), (189.046799, 348.0), (189.091049, 1466.0), (189.132996, 81.0), (189.634277, 117.0), (190.096069, 166.0), (190.604095, 148.0), (191.069244, 2525.0), (191.110214, 230.0), (191.172714, 73.0), (191.441269, 138.0), (192.070404, 606.0), (193.056259, 204.0), (193.099213, 1346.0), (194.057129, 197.0), (194.104126, 465.0), (195.04274, 136.0), (195.080109, 2078.0), (195.102463, 2660.0), (195.247055, 180.0), (196.081955, 667.0), (196.121307, 692.0), (197.060394, 258.0), (197.096024, 3144.0), (197.133957, 678.0), (197.632401, 51.0), (197.771088, 150.0), (198.070999, 320.0), (198.101959, 355.0), (199.074112, 3612.0), (199.110641, 2173.0), (200.08667, 673.0), (201.060013, 333.0), (201.09346, 1271.0), (201.131348, 210.0), (201.162369, 107.0), (202.095947, 361.0), (202.76413, 59.0), (203.027817, 194.0), (203.060471, 107.0), (203.082336, 323.0), (203.105194, 1070.0), (203.247482, 63.0), (204.078369, 680.0), (205.050034, 350.0), (205.085953, 661.0), (206.100937, 297.0), (207.077255, 573.0), (207.114227, 1395.0), (208.101364, 174.0), (208.121552, 209.0), (209.063873, 76.0), (209.096619, 301.0), (209.130676, 908.0), (210.043457, 148.0), (210.064255, 214.0), (210.102448, 111.0), (210.136078, 87.0), (211.076981, 1405.0), (211.106964, 762.0), (211.149841, 586.0), (212.08078, 346.0), (212.115982, 297.0), (213.056168, 119.0), (213.089783, 2459.0), (214.101547, 661.0), (214.139359, 321.0), (214.832489, 67.0), (215.069794, 367.0), (215.108505, 1815.0), (216.05307, 61.0), (216.107391, 304.0), (217.088913, 1450.0), (217.121414, 438.0), (218.054245, 170.0), (218.084061, 88.0), (218.107834, 197.0), (219.061798, 356.0), (219.080505, 520.0), (219.111969, 834.0), (219.913864, 108.0), (220.088562, 554.0), (220.118805, 576.0), (221.059631, 263.0), (221.092987, 816.0), (221.129807, 408.0), (222.104156, 626.0), (222.141403, 105.0), (223.033768, 136.0), (223.073685, 1099.0), (223.106323, 1947.0), (223.147141, 107.0), (224.016495, 193.0), (224.073029, 71.0), (224.112152, 686.0), (225.05307, 242.0), (225.089096, 1514.0), (225.122711, 1110.0), (225.215988, 71.0), (225.743668, 175.0), (225.777237, 134.0), (226.099396, 145.0), (226.132996, 227.0), (226.165131, 102.0), (226.400818, 259.0), (227.034378, 108.0), (227.098541, 707.0), (227.141388, 862.0), (228.122757, 380.0), (229.082504, 1213.0), (230.091324, 794.0), (231.10144, 1141.0), (231.143951, 227.0), (232.054916, 96.0), (232.09024, 314.0), (232.127869, 291.0), (233.096024, 734.0), (234.102097, 647.0), (234.861725, 68.0), (235.070114, 213.0), (235.108078, 1971.0), (235.149689, 216.0), (236.041931, 127.0), (236.116928, 675.0), (236.153015, 114.0), (237.068146, 302.0), (237.089554, 579.0), (237.126266, 1460.0), (238.095276, 335.0), (238.133408, 693.0), (239.104996, 2628.0), (239.141586, 828.0), (240.110474, 753.0), (241.084061, 1707.0), (241.121872, 1512.0), (242.117767, 166.0), (243.099747, 2256.0), (244.08284, 119.0), (244.127258, 117.0), (245.090714, 366.0), (245.112427, 540.0), (246.104599, 209.0), (247.110962, 1058.0), (247.141296, 185.0), (248.084305, 209.0), (248.12149, 166.0), (248.14502, 183.0), (249.118973, 989.0), 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265.0), (264.116547, 154.0), (264.425232, 134.0), (264.661804, 92.0), (264.784668, 101.0), (264.8862, 311.0), (264.932709, 34.0), (265.031525, 112.0), (265.106842, 58247.0), (265.190186, 58.0), (265.224976, 65.0), (265.315491, 42.0), (265.396057, 42.0), (265.728851, 98.0), (265.762207, 141.0), (265.915283, 37.0), (266.076721, 264.0), (266.109222, 3435.0), (266.220551, 147.0), (267.955353, 201.0), (268.127899, 216.0), (268.221344, 80.0), (306.84671, 67.0), (324.995453, 147.0), (378.339935, 146.0), (643.34668, 66.0), (971.956848, 60.0), (1255.029785, 186.0), (1305.645752, 93.0), (1381.174316, 112.0), (1429.553345, 253.0), (1573.316284, 163.0), (1613.616089, 39.0), (1621.887085, 268.0), (1632.974121, 164.0), (1644.456299, 116.0), (1689.112549, 134.0), (1729.332397, 288.0), (1770.642334, 308.0), (1788.492798, 201.0), (1792.022949, 220.0), (1807.049683, 71.0), (1843.161743, 190.0), (1846.94104, 122.0), (1865.147949, 204.0), (1875.462402, 312.0), (1902.375488, 204.0), (1906.885864, 58.0), (1911.435547, 212.0), (1916.778564, 218.0), (1925.594971, 218.0), (1950.356689, 255.0), (1952.96521, 128.0), (1954.992798, 75.0)]"
3195,CCMSLIB00000078425,4650,CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C,[M + H]+,Unknown (LCMS),P,,,456.098,"[(51.384956, 232.0), (54.590923, 192.0), (62.526379, 156.0), (63.796581, 164.0), (65.315811, 148.0), (65.607292, 188.0), (75.39994, 200.0), (75.505402, 144.0), (80.935226, 144.0), (85.442413, 160.0), (89.473907, 236.0), (90.353401, 216.0), (93.221283, 188.0), (93.81797, 168.0), (100.870682, 164.0), (101.856598, 180.0), (104.570198, 144.0), (104.777908, 148.0), (108.398506, 164.0), (110.863861, 204.0), (111.665863, 200.0), (122.440826, 208.0), (124.739822, 176.0), (125.782349, 156.0), (135.242249, 152.0), (136.316071, 180.0), (140.063248, 136.0), (142.026245, 164.0), (145.419281, 160.0), (146.549561, 176.0), (147.916504, 144.0), (148.536865, 152.0), (150.05928, 164.0), (153.57106, 180.0), (157.310638, 208.0), (161.274612, 148.0), (162.064194, 152.0), (164.064453, 168.0), (166.085541, 312.0), (169.45932, 140.0), (172.962128, 208.0), (173.956741, 168.0), (174.949127, 144.0), (177.027359, 152.0), (179.069702, 172.0), (180.082031, 168.0), (181.080902, 172.0), (185.012421, 172.0), (186.969528, 140.0), (192.061859, 156.0), (200.50354, 164.0), (202.02446, 196.0), (204.024887, 184.0), (207.066971, 168.0), (208.783051, 160.0), (208.986221, 136.0), (209.715897, 144.0), (209.940781, 156.0), (210.075623, 408.0), (210.982193, 288.0), (211.085144, 176.0), (214.251053, 148.0), (215.047745, 304.0), (216.053253, 264.0), (217.162598, 160.0), (222.973343, 388.0), (223.833038, 144.0), (224.07132, 152.0), (224.276947, 140.0), (224.96843, 144.0), (228.021362, 168.0), (228.04541, 176.0), (230.646698, 188.0), (232.281891, 160.0), (232.470001, 140.0), (234.047684, 192.0), (236.070862, 164.0), (236.98407, 392.0), (238.050552, 196.0), (238.094864, 148.0), (238.979492, 176.0), (239.999054, 724.0), (241.99559, 176.0), (242.036377, 604.0), (242.753616, 164.0), (243.043777, 904.0), (244.043716, 432.0), (245.039948, 432.0), (246.279556, 152.0), (246.992569, 180.0), (250.014954, 424.0), (251.023087, 224.0), (252.011093, 280.0), (252.070221, 168.0), (252.259857, 144.0), (252.962143, 340.0), (253.014725, 184.0), (254.391861, 200.0), (255.00174, 144.0), (255.027176, 224.0), (258.068268, 148.0), (259.035034, 196.0), (260.053162, 300.0), (260.497833, 148.0), (261.034607, 148.0), (261.08606, 212.0), (262.017548, 276.0), (263.022827, 272.0), (263.999939, 376.0), (265.000336, 292.0), (265.991516, 116.0), (266.094757, 144.0), (267.990997, 192.0), (268.096466, 848.0), (269.108856, 144.0), (269.982635, 172.0), (270.029388, 1100.0), (270.401001, 164.0), (270.987183, 172.0), (271.032593, 328.0), (272.029022, 448.0), (272.42746, 148.0), (272.759369, 172.0), (274.004364, 208.0), (275.032257, 176.0), (275.596985, 164.0), (277.001648, 152.0), (278.012054, 2360.0), (278.100647, 160.0), (279.014862, 884.0), (280.009735, 1120.0), (280.122375, 160.0), (281.014252, 400.0), (282.007294, 280.0), (283.018005, 144.0), (283.336212, 148.0), (285.463318, 168.0), (287.026764, 152.0), (288.039032, 132.0), (288.979126, 284.0), (290.965271, 164.0), (291.311676, 152.0), (291.529114, 140.0), (294.035706, 172.0), (295.063904, 160.0), (296.052826, 160.0), (296.985046, 148.0), (299.074188, 176.0), (299.387512, 152.0), (301.050079, 192.0), (302.056549, 5324.0), (303.000641, 216.0), (303.06015, 1260.0), (303.992493, 188.0), (304.05307, 1772.0), (304.32785, 152.0), (305.061737, 168.0), (305.100372, 152.0), (306.007751, 3616.0), (306.064148, 156.0), (307.011963, 976.0), (307.720367, 140.0), (308.0047, 2936.0), (308.296753, 160.0), (309.008575, 848.0), (309.150055, 144.0), (309.996246, 340.0), (310.037537, 204.0), (310.123566, 732.0), (310.998932, 244.0), (312.042847, 152.0), (313.015106, 236.0), (313.582306, 220.0), (318.152618, 264.0), (320.067108, 296.0), (320.254242, 156.0), (324.014832, 352.0), (325.015198, 184.0), (326.007324, 268.0), (326.57901, 160.0), (327.446442, 148.0), (328.026581, 144.0), (331.195648, 152.0), (334.125244, 260.0), (336.019897, 736.0), (336.158447, 168.0), (336.592834, 200.0), (337.022369, 176.0), (337.857483, 208.0), (337.893127, 172.0), (337.92984, 196.0), (337.968628, 296.0), (338.03421, 54912.0), (338.126221, 272.0), (338.781281, 104.0), (338.876404, 112.0), (339.038147, 9252.0), (339.385803, 160.0), (339.452545, 176.0), (339.537048, 96.0), (339.789459, 96.0), (339.886017, 148.0), (339.946045, 236.0), (339.977844, 120.0), (340.031372, 34492.0), (340.296844, 112.0), (340.445557, 168.0), (340.652069, 108.0), (340.73645, 124.0), (340.892853, 108.0), (341.03421, 4680.0), (341.098175, 248.0), (341.220642, 176.0), (341.32431, 220.0), (341.490326, 140.0), (341.555298, 176.0), (341.619598, 100.0), (342.028625, 1308.0), (342.158813, 148.0), (342.486694, 108.0), (343.383484, 176.0), (343.480774, 100.0), (348.208557, 160.0), (354.027557, 1092.0), (355.031158, 124.0), (356.028839, 888.0), (357.028687, 216.0), (358.031982, 296.0), (359.036224, 144.0), (424.076202, 280.0), (425.079865, 164.0), (426.07019, 292.0), (427.072052, 144.0), (433.236023, 176.0), (445.871246, 140.0), (454.084503, 128.0), (454.787476, 144.0), (455.074249, 152.0), (456.074097, 248.0), (457.092651, 132.0), (458.092072, 296.0), (582.082764, 140.0)]"
3200,CCMSLIB00000846995,4654,CCC(C)C(C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OC(C(C)CC)C(=O)OCC(C(C(CO)O)O)O)OC(=O)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,765.4267124200906,"[(69.957687, 75.0), (70.072227, 4750.0), (70.471069, 55.0), (70.554718, 70.0), (70.97068, 305.0), (71.009956, 426.0), (71.047905, 364.0), (73.026352, 142.0), (73.064087, 241.0), (73.552895, 172.0), (75.204498, 63.0), (75.859154, 116.0), (76.409874, 77.0), (78.247536, 228.0), (79.745216, 190.0), (81.032837, 9458.0), (82.033974, 350.0), (82.122215, 145.0), (82.595032, 392.0), (82.941216, 173.0), (83.040382, 245.0), (83.084946, 470.0), (83.536369, 94.0), (85.065514, 128.0), (85.08223, 82.0), (85.788322, 163.0), (86.853722, 126.0), (87.044998, 247.0), (87.059097, 646.0), (87.079872, 20479.0), (87.79435, 52.0), (88.082863, 1639.0), (89.361847, 90.0), (92.602982, 259.0), (93.065018, 188.0), (93.560677, 61.0), (94.787186, 345.0), (95.234413, 170.0), (96.898422, 192.0), (97.065315, 15301.0), (98.068451, 1633.0), (98.682388, 232.0), (98.836906, 130.0), (98.87001, 186.0), (98.941917, 202.0), (99.044807, 10126.0), (99.211952, 123.0), (99.324295, 52.0), (99.785469, 87.0), (99.973389, 228.0), (100.037346, 246.0), (100.593277, 148.0), (100.718513, 342.0), (102.809845, 140.0), (105.091728, 1046.0), (106.09285, 219.0), (107.318077, 118.0), (107.841164, 176.0), (108.085274, 127.0), (108.558975, 186.0), (110.192337, 215.0), (115.07589, 2016.0), (116.079582, 178.0), (117.054085, 3837.0), (117.660332, 55.0), (118.061775, 240.0), (119.546288, 127.0), (120.074013, 390.0), (123.886665, 287.0), (127.040604, 127.0), (127.303726, 336.0), (127.470222, 182.0), (128.347183, 151.0), (128.423035, 80.0), (128.52684, 162.0), (128.635818, 204.0), (128.679428, 178.0), (128.87146, 194.0), (129.091507, 258607.0), (129.167633, 87.0), (129.219269, 88.0), (129.253372, 110.0), (129.350479, 204.0), (129.432724, 183.0), (129.520172, 113.0), (130.004333, 125.0), (130.094284, 15436.0), (130.502151, 90.0), (130.58313, 87.0), (130.876434, 79.0), (130.898315, 112.0), (130.958679, 259.0), (130.991486, 144.0), (131.015625, 70.0), (131.067505, 141.0), (131.100418, 334.0), (131.277176, 75.0), (131.457825, 452.0), (133.08606, 1526.0), (133.324203, 62.0), (135.065262, 2906.0), (136.067627, 178.0), (136.382233, 66.0), (136.990234, 82.0), (137.530075, 59.0), (138.572861, 57.0), (139.131256, 129.0), (140.07135, 169.0), (140.505463, 287.0), (140.93248, 78.0), (141.051697, 573.0), (141.3638, 223.0), (142.05751, 554.0), (143.007202, 58.0), (143.276596, 202.0), (143.991196, 209.0), (144.708618, 335.0), (147.102661, 3576.0), (148.110107, 301.0), (149.100037, 76.0), (151.089676, 322.0), (151.157532, 161.0), (152.012787, 96.0), (152.10379, 272.0), (153.068665, 157.0), (154.946304, 176.0), (155.105515, 170.0), (155.14447, 213.0), (155.178497, 75.0), (155.641724, 77.0), (155.801407, 145.0), (155.952438, 355.0), (156.329407, 200.0), (156.689407, 110.0), (156.75296, 52.0), (156.836502, 183.0), (157.086868, 219352.0), (157.144119, 255.0), (157.272003, 92.0), (157.333099, 382.0), (157.43103, 166.0), (157.714737, 96.0), (157.782806, 117.0), (157.914093, 193.0), (158.090179, 16737.0), (158.319107, 137.0), (158.623047, 62.0), (158.638992, 104.0), (159.066147, 10716.0), (159.167526, 168.0), (159.28421, 166.0), (159.312607, 178.0), (159.502289, 127.0), (159.597992, 204.0), (160.06665, 193.0), (160.614044, 117.0), (162.472931, 88.0), (163.249939, 128.0), (163.685318, 233.0), (165.203171, 94.0), (166.02739, 301.0), (167.063675, 152.0), (168.640274, 53.0), (168.915436, 85.0), (169.290497, 130.0), (169.458649, 98.0), (170.195999, 89.0), (170.559006, 150.0), (172.719269, 297.0), (172.831223, 150.0), (173.154541, 27379.0), (173.221069, 80.0), (173.48262, 173.0), (173.49762, 183.0), (174.159042, 3069.0), (174.767746, 100.0), (175.689957, 69.0), (177.02005, 185.0), (177.049835, 465.0), (177.076492, 5918.0), (177.503845, 165.0), (178.081924, 722.0), (182.32457, 95.0), (183.081085, 252.0), (183.13678, 1179.0), (184.11644, 61.0), (184.140106, 340.0), (184.221848, 57.0), (184.425537, 335.0), (185.117828, 112.0), (185.787155, 147.0), (187.5298, 116.0), (194.779205, 238.0), (194.850372, 246.0), (195.105774, 191.0), (195.642761, 265.0), (197.623123, 120.0), (201.147385, 469.0), (202.162888, 388.0), (203.127548, 146.0), (203.77684, 258.0), (206.530441, 237.0), (211.133026, 6751.0), (212.136353, 877.0), (213.115067, 6363.0), (213.219696, 236.0), (213.356857, 83.0), (214.117386, 483.0), (214.341644, 200.0), (219.162262, 864.0), (224.122452, 67.0), (226.46994, 206.0), (227.464584, 60.0), (228.685898, 144.0), (228.748016, 100.0), (229.144562, 22332.0), (229.204849, 91.0), (229.450424, 86.0), (229.595078, 74.0), (230.148193, 2502.0), (231.124161, 3591.0), (231.777023, 88.0), (232.132004, 192.0), (232.672501, 134.0), (233.127167, 118.0), (233.282776, 122.0), (238.312622, 59.0), (241.926834, 365.0), (245.153137, 166.0), (247.158417, 521.0), (247.946426, 162.0), (248.15593, 243.0), (249.135193, 982.0), (250.138885, 231.0), (255.131393, 493.0), (256.631409, 137.0), (260.361481, 203.0), (266.441467, 135.0), (269.486969, 147.0), (269.7117, 166.0), (270.046234, 100.0), (270.085815, 115.0), (270.211792, 59.0), (270.243835, 249.0), (270.525665, 124.0), (270.556824, 160.0), (270.60141, 359.0), (270.936523, 55.0), (271.001801, 387.0), (271.156219, 167752.0), (271.358246, 178.0), (271.546844, 202.0), (271.619202, 283.0), (271.719757, 114.0), (271.881439, 167.0), (271.917938, 129.0), (272.15921, 17390.0), (272.60376, 78.0), (272.859009, 131.0), (272.94339, 86.0), (273.137421, 2341.0), (273.281555, 129.0), (274.093048, 88.0), (274.137909, 333.0), (274.188416, 179.0), (274.226044, 90.0), (274.272034, 205.0), (274.461151, 154.0), (275.709656, 102.0), (275.995972, 142.0), (282.261444, 57.0), (289.157043, 157.0), (289.844543, 59.0), (289.988403, 180.0), (291.146698, 9759.0), (292.125397, 99.0), (292.150391, 450.0), (299.185913, 120.0), (309.150696, 240.0), (322.418732, 137.0), (325.203583, 1440.0), (325.932953, 66.0), (326.202362, 208.0), (327.130035, 165.0), (327.18396, 1387.0), (328.15509, 356.0), (328.202148, 261.0), (342.017639, 103.0), (342.91861, 126.0), (343.125122, 130.0), (343.214996, 12407.0), (344.006317, 202.0), (344.217102, 1779.0), (345.077698, 168.0), (345.194244, 2770.0), (346.189667, 131.0), (356.042999, 156.0), (357.237244, 197.0), (359.210663, 118.0), (359.534119, 157.0), (361.225555, 763.0), (361.602936, 177.0), (363.205658, 808.0), (364.141357, 131.0), (370.576385, 67.0), (371.221008, 85.0), (382.171021, 74.0), (382.341217, 92.0), (383.108429, 110.0), (385.226257, 50905.0), (385.760559, 253.0), (386.031403, 132.0), (386.229126, 4985.0), (387.207306, 2716.0), (388.160309, 280.0), (388.196625, 319.0), (388.579559, 75.0), (388.649353, 151.0), (388.940704, 52.0), (395.063721, 95.0), (402.260559, 139.0), (405.160095, 348.0), (405.216034, 13436.0), (406.176758, 99.0), (406.220001, 1404.0), (407.214935, 273.0), (412.242004, 87.0), (423.22226, 173.0), (441.25293, 631.0), (442.205566, 84.0), (442.925079, 127.0), (456.399231, 114.0), (457.280853, 1683.0), (459.197937, 122.0), (459.257843, 1836.0), (460.26004, 105.0), (474.784943, 68.0), (475.276001, 147.0), (475.611145, 113.0), (477.284485, 840.0), (479.755463, 60.0), (495.285797, 132.0), (499.229584, 148.0), (499.295441, 6789.0), (500.298737, 2495.0), (500.388428, 128.0), (501.2771, 4251.0), (501.347687, 198.0), (501.45163, 165.0), (502.276825, 416.0), (502.853485, 213.0), (516.60675, 90.0), (517.316406, 171.0), (518.174011, 108.0), (519.0224, 67.0), (519.193604, 183.0), (519.284058, 7303.0), (519.85968, 52.0), (520.281372, 1590.0), (521.293518, 328.0), (521.43512, 54.0), (555.324036, 325.0), (556.332703, 98.0), (557.334595, 147.0), (571.356384, 165.0), (573.24231, 98.0), (573.335266, 361.0), (574.332458, 124.0), (588.307861, 294.0), (591.095886, 61.0), (591.344421, 285.0), (592.339539, 195.0), (613.311462, 204.0), (613.363831, 199.0), (614.956787, 336.0), (615.279114, 214.0), (615.342468, 4025.0), (616.262024, 80.0), (616.344543, 924.0), (617.368652, 126.0), (632.375977, 72.0), (633.355347, 2428.0), (634.356934, 1029.0), (635.337341, 99.0), (636.031555, 61.0), (652.522888, 169.0), (667.338928, 281.0), (670.374573, 157.0), (685.396851, 225.0), (687.401855, 263.0), (688.396118, 160.0), (721.687134, 54.0), (723.345276, 153.0), (726.570862, 67.0), (728.367004, 174.0), (729.259827, 151.0), (729.412964, 24301.0), (729.5495, 192.0), (730.239929, 169.0), (730.290894, 203.0), (730.419617, 6973.0), (730.51239, 237.0), (730.812378, 60.0), (731.424072, 868.0), (733.803223, 165.0), (735.346436, 165.0), (735.423279, 65.0), (735.990356, 137.0), (747.305786, 218.0), (747.420776, 2632.0), (748.437683, 640.0), (762.686523, 88.0), (766.536743, 141.0), (767.538147, 124.0), (903.013611, 77.0), (1047.909058, 208.0), (1107.809448, 61.0), (1283.486328, 310.0), (1350.617554, 244.0), (1416.495972, 293.0), (1461.314697, 265.0), (1462.982056, 331.0), (1503.672485, 154.0), (1563.490723, 229.0), (1574.432007, 105.0), (1575.01355, 270.0), (1588.932739, 177.0), (1599.969482, 211.0), (1602.327637, 321.0), (1621.194336, 90.0), (1629.986206, 199.0), (1640.822632, 355.0), (1641.402222, 190.0), (1641.578735, 85.0), (1643.719482, 278.0), (1744.930786, 269.0), (1751.484497, 125.0), (1763.918701, 218.0), (1792.315674, 305.0), (1887.897949, 146.0), (1906.072754, 235.0), (1912.782959, 189.0), (1954.816162, 273.0), (1976.475586, 377.0)]"
3222,CCMSLIB00003135773,4671,C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3,[M + H]+,Unknown (LCMS),P,,,286.1437699200905,"[(60.573082, 1281.598511), (65.866226, 1529.659668), (65.871063, 2468.287842), (65.874161, 2267.363037), (67.054832, 1827.906128), (69.070496, 2902.362549), (81.070221, 1298.996216), (84.081352, 2347.856934), (86.097069, 2540.876465), (94.999176, 1129.946899), (106.081993, 1293.159058), (112.076263, 8670.146484), (118.967201, 1606.998657), (135.043884, 17143.208984), (139.602493, 1152.920288), (143.049362, 2954.260254), (151.099304, 2553.962646), (163.027817, 1233.587646), (171.043625, 2862.904785), (173.06041, 2340.035889), (176.779739, 1477.90686), (201.054489, 113745.414062), (202.058029, 5768.458008), (225.956039, 1170.643921), (233.002579, 1300.03479), (234.900146, 1501.963135), (235.895447, 6066.191895), (239.878799, 2157.235107), (240.232193, 2423.807617), (268.262878, 1266.689087), (285.292572, 1364.560181), (286.143219, 26472.585938), (287.054077, 1742.459595), (309.828369, 1234.201782)]"
3231,CCMSLIB00001058550,2093,COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC,[M + H]+,Bruker Q-ToF (LCMS),P,,,343.05292338009053,"[(70.002563, 92.0), (70.061745, 112.0), (70.180214, 188.0), (71.979538, 123.0), (72.098724, 311.0), (72.358879, 50.0), (72.501518, 105.0), (73.152107, 174.0), (73.279541, 168.0), (73.914238, 65.0), (74.005775, 21749.0), (74.047737, 62.0), (74.247101, 48.0), (74.426453, 111.0), (74.852661, 60.0), (75.003845, 604.0), (75.170143, 44.0), (75.3535, 268.0), (75.729271, 288.0), (75.777718, 157.0), (76.002556, 194.0), (76.038963, 7429.0), (76.134041, 211.0), (76.638992, 106.0), (76.757591, 173.0), (77.117111, 193.0), (77.158318, 130.0), (77.745186, 58.0), (78.965004, 134.0), (79.35965, 185.0), (79.922035, 151.0), (80.049095, 994.0), (80.113594, 212.0), (81.045578, 311.0), (81.15213, 90.0), (81.358025, 217.0), (83.059708, 231.0), (84.445137, 133.0), (84.832588, 186.0), (84.929382, 134.0), (85.298477, 111.0), (85.625389, 230.0), (85.759056, 127.0), (85.968987, 33833.0), (86.230766, 171.0), (86.53437, 58.0), (86.701271, 174.0), (86.96991, 1356.0), (87.289688, 260.0), (87.338638, 63.0), (87.834213, 218.0), (88.334755, 70.0), (88.885468, 186.0), (89.069176, 108.0), (89.358292, 278.0), (90.011528, 93.0), (90.034676, 614.0), (90.078331, 57.0), (91.040001, 279.0), (91.55397, 247.0), (91.689247, 224.0), (91.987823, 191.0), (92.01722, 100.0), (92.049721, 23012.0), (92.089737, 89.0), (92.108109, 53.0), (92.15078, 152.0), (92.85627, 179.0), (92.97023, 211.0), (93.018616, 702.0), (93.057762, 46495.0), (93.184738, 144.0), (93.210793, 199.0), (93.286766, 71.0), (93.794556, 247.0), (94.009338, 56.0), (94.036613, 333.0), (94.061417, 2444.0), (94.419472, 302.0), (94.693611, 270.0), (94.744614, 69.0), (94.846519, 168.0), (94.887497, 130.0), (95.001343, 128.0), (95.24865, 85.0), (95.274612, 234.0), (95.295479, 52.0), (95.721695, 176.0), (96.615028, 221.0), (97.010773, 312.0), (98.675903, 237.0), (99.583733, 329.0), (100.492767, 309.0), (101.035637, 77.0), (101.94886, 301.0), (102.019386, 219.0), (102.21273, 190.0), (103.216354, 129.0), (103.83567, 47.0), (104.647011, 254.0), (104.726891, 121.0), (104.848053, 101.0), (105.044014, 291.0), (106.027603, 103.0), (106.06517, 585.0), (106.641045, 187.0), (107.060844, 10146.0), (108.069336, 1434.0), (108.359535, 210.0), (108.398697, 213.0), (108.565224, 212.0), (108.70359, 129.0), (108.920563, 57.0), (108.951447, 164.0), (109.03054, 155.0), (109.076622, 33264.0), (109.107643, 137.0), (110.010231, 130.0), (110.080734, 2789.0), (110.647247, 74.0), (110.868401, 134.0), (110.992218, 54.0), (111.188957, 70.0), (113.089035, 139.0), (113.113304, 181.0), (114.49691, 276.0), (115.002991, 210.0), (115.630829, 169.0), (115.868477, 96.0), (115.92733, 150.0), (116.842468, 236.0), (117.045326, 999.0), (117.942604, 188.0), (117.99617, 12935.0), (118.052849, 45131.0), (118.523041, 163.0), (118.538719, 258.0), (118.987534, 234.0), (119.035263, 628.0), (119.059723, 16537.0), (119.260864, 110.0), (119.659973, 164.0), (119.988091, 212.0), (120.063515, 1623.0), (120.929199, 49.0), (121.661324, 194.0), (121.744278, 79.0), (121.821693, 98.0), (122.00695, 4581.0), (122.214531, 199.0), (122.286095, 52.0), (122.922844, 187.0), (123.007057, 185.0), (123.240707, 113.0), (123.331177, 351.0), (124.022385, 3152.0), (124.138397, 148.0), (124.723717, 84.0), (128.231781, 228.0), (128.493317, 56.0), (128.949982, 177.0), (129.050293, 195.0), (129.10199, 163.0), (129.966232, 131.0), (130.038864, 140.0), (130.094833, 81.0), (131.060867, 539.0), (131.598145, 221.0), (131.728851, 174.0), (132.056641, 4786.0), (132.140457, 273.0), (132.276169, 56.0), (132.534698, 152.0), (132.841446, 186.0), (132.888306, 217.0), (133.006668, 192.0), (133.064865, 1303.0), (133.183304, 146.0), (133.453201, 228.0), (133.686646, 131.0), (133.80275, 82.0), (133.967621, 111.0), (133.989151, 197.0), (134.006378, 423.0), (134.043564, 477.0), (134.071671, 13090.0), (134.437775, 114.0), (134.938843, 192.0), (135.015015, 3626.0), (135.055725, 8858.0), (136.014984, 713.0), (136.055786, 863.0), (137.012726, 102.0), (137.098785, 125.0), (137.320389, 104.0), (137.548584, 181.0), (138.879089, 214.0), (139.155899, 83.0), (139.954819, 214.0), (142.000305, 203.0), (143.050003, 494.0), (144.051224, 117.0), (145.799728, 239.0), (146.07486, 702.0), (146.20491, 158.0), (146.6306, 157.0), (147.006531, 199.0), (147.061737, 261.0), (147.10733, 68.0), (147.729263, 201.0), (147.991608, 132.0), (148.005646, 148.0), (148.086502, 400.0), (148.60025, 131.0), (148.70639, 218.0), (148.969513, 519.0), (149.017242, 47345.0), (149.17247, 157.0), (149.392792, 54.0), (149.479675, 128.0), (149.586029, 182.0), (149.626419, 82.0), (149.966248, 179.0), (150.023514, 8750.0), (150.240982, 205.0), (150.371078, 106.0), (150.455276, 104.0), (150.536392, 164.0), (150.679459, 151.0), (150.715424, 439.0), (150.776108, 331.0), (150.82991, 183.0), (150.861176, 358.0), (150.936371, 264.0), (151.033096, 899115.0), (151.093643, 620.0), (151.127808, 477.0), (151.184677, 295.0), (151.264648, 307.0), (151.284958, 472.0), (151.3311, 76.0), (151.350876, 218.0), (151.374451, 166.0), (151.451599, 163.0), (151.516602, 282.0), (151.60437, 51.0), (151.648392, 195.0), (151.707626, 115.0), (151.772766, 163.0), (151.796448, 150.0), (151.829651, 68.0), (151.951752, 138.0), (152.035385, 51925.0), (152.114624, 138.0), (152.190811, 142.0), (152.222336, 128.0), (152.437286, 88.0), (152.582077, 254.0), (152.686478, 108.0), (152.941269, 79.0), (153.029343, 6700.0), (153.062943, 281.0), (153.093201, 112.0), (153.126907, 160.0), (153.154388, 73.0), (153.190048, 402.0), (153.244965, 207.0), (153.305069, 285.0), (153.343384, 173.0), (153.377792, 364.0), (153.487534, 109.0), (153.61528, 52.0), (153.777679, 163.0), (154.140488, 51.0), (154.379822, 64.0), (155.38382, 53.0), (155.712952, 89.0), (156.084015, 49.0), (156.407196, 50.0), (158.07312, 139.0), (159.04512, 1185.0), (159.067505, 380.0), (159.286743, 73.0), (159.45726, 110.0), (159.540283, 111.0), (159.577835, 217.0), (159.723892, 58.0), (159.827728, 60.0), (159.877609, 66.0), (159.940048, 149.0), (160.051544, 89603.0), (160.744232, 49.0), (160.989471, 85.0), (161.017624, 303.0), (161.05426, 6722.0), (161.304794, 52.0), (162.014191, 149.0), (162.064499, 162.0), (162.293243, 76.0), (162.344467, 48.0), (162.374908, 76.0), (163.116608, 80.0), (163.211914, 131.0), (163.267136, 78.0), (163.412796, 100.0), (163.885361, 87.0), (164.084015, 185.0), (164.281174, 63.0), (164.553925, 63.0), (165.01918, 68.0), (165.047272, 940.0), (165.809128, 143.0), (165.982391, 409.0), (166.97937, 94.0), (168.787384, 170.0), (169.045105, 272.0), (169.999741, 45.0), (170.725266, 52.0), (171.982635, 53.0), (173.974228, 182.0), (174.011963, 1303.0), (174.067429, 1102.0), (175.019928, 4908.0), (175.073563, 300.0), (175.95755, 116.0), (175.982956, 93.0), (176.025894, 2430.0), (176.959076, 74.0), (176.984772, 98.0), (177.012924, 6522.0), (177.067825, 133.0), (177.278107, 123.0), (178.006943, 179.0), (178.060257, 292.0), (179.021378, 63.0), (179.290314, 119.0), (179.717072, 166.0), (180.947479, 170.0), (180.981522, 157.0), (184.56691, 66.0), (185.045029, 476.0), (186.026901, 861.0), (187.062103, 65.0), (189.217102, 157.0), (189.670364, 227.0), (190.043701, 3672.0), (190.531967, 148.0), (191.036102, 400.0), (191.741089, 125.0), (191.821686, 113.0), (191.949112, 138.0), (191.97731, 251.0), (192.07753, 14802.0), (192.868408, 95.0), (192.928604, 193.0), (192.989456, 14020.0), (193.080948, 930.0), (193.992218, 1531.0), (194.03862, 12062.0), (194.988922, 174.0), (195.040939, 382.0), (201.018387, 137.0), (202.008408, 2115.0), (202.98056, 170.0), (203.010056, 292.0), (204.909225, 169.0), (204.955612, 105.0), (207.006378, 72.0), (207.135315, 143.0), (208.001694, 449.0), (209.039719, 1329.0), (213.090042, 49.0), (216.538788, 193.0), (218.056473, 567.0), (219.033585, 7503.0), (220.039703, 880.0), (224.052963, 247.0), (224.985519, 95.0), (226.065186, 3755.0), (226.487183, 100.0), (227.045624, 407.0), (227.179047, 144.0), (233.048401, 47.0), (234.03508, 744.0), (235.039108, 122.0), (235.384766, 151.0), (235.759888, 63.0), (235.99498, 16551.0), (236.350403, 92.0), (236.998703, 1439.0), (237.985931, 107.0), (244.970978, 81.0), (245.013931, 2921.0), (246.018692, 129.0), (246.0784, 90.0), (251.06015, 3970.0), (252.04454, 234.0), (253.960068, 164.0), (257.955597, 167.0), (265.072296, 106.0), (268.021545, 9902.0), (268.487549, 73.0), (268.927673, 93.0), (269.021301, 589.0), (270.076813, 140.0), (270.889282, 127.0), (270.962646, 108.0), (276.982971, 196.0), (277.040344, 3857.0), (278.035126, 404.0), (278.943787, 204.0), (279.003632, 3664.0), (279.533325, 60.0), (280.005371, 211.0), (280.987885, 81.0), (282.055054, 122.0), (284.614197, 48.0), (294.000214, 120.0), (310.505646, 162.0), (310.955566, 168.0), (311.027954, 12524.0), (312.009583, 485.0), (312.037537, 440.0), (314.443756, 56.0), (314.713501, 152.0), (315.677124, 57.0), (329.63681, 81.0), (335.698334, 55.0), (341.935669, 182.0), (343.000458, 124.0), (343.05719, 883.0), (343.269379, 114.0), (344.054291, 176.0), (347.134369, 84.0), (417.389709, 181.0), (601.119995, 64.0), (671.297607, 61.0), (757.729675, 256.0), (773.374268, 287.0), (803.356018, 204.0), (836.683289, 231.0), (848.064514, 83.0), (862.35083, 158.0), (892.19281, 171.0), (897.948608, 214.0), (901.508728, 201.0), (941.221191, 243.0), (954.956177, 163.0), (987.26001, 186.0), (1002.828186, 136.0)]"
3263,CCMSLIB00003140072,4701,CC(C(C(=O)NC(CCSC)C(=O)O)N)O,[M + H]+,Q-ToF (LCMS),P,,,251.1060045080905,"[(55.054661, 1013.559204), (56.049908, 32741.789062), (56.965214, 4169.743652), (57.033886, 4598.565918), (58.065643, 5031.102051), (59.04958, 6032.378418), (60.044819, 5936.634277), (61.011112, 4273.011719), (69.070198, 4696.304199), (70.0653, 9761.646484), (72.081032, 22956.84375), (73.08445, 1620.110474), (74.060249, 244195.859375), (75.063683, 1694.106812), (79.411072, 919.009888), (84.044472, 25078.800781), (84.080849, 17551.197266), (86.096512, 25909.304688), (88.039497, 8212.03418), (94.323822, 1129.242432), (101.070816, 6519.225098), (102.054619, 8474.860352), (104.052765, 38805.972656), (104.10688, 1689.165039), (110.071205, 6902.696289), (113.07132, 3819.791992), (125.038933, 1248.571533), (129.10228, 14491.254883), (130.049774, 2067.022949), (130.085831, 2385.394775), (133.031631, 39086.976562), (136.075516, 2394.406494), (139.08609, 2085.063965), (141.101456, 2658.827637), (142.049469, 1649.245239), (147.112732, 4425.5), (149.001999, 4292.436523), (150.058334, 172139.625), (151.061447, 4699.901367), (155.11792, 1083.128906), (156.1017, 1628.241333), (157.097092, 33829.105469), (159.076324, 6941.437988), (171.524689, 1061.703979), (175.11908, 1836.231812), (178.053452, 1692.504883), (181.83699, 1075.390015), (183.11203, 1918.24231), (185.091339, 1439.446655), (187.0896, 2731.514404), (190.053207, 49209.960938), (201.123505, 9106.042969), (203.101959, 7328.48877), (205.100647, 15046.626953), (211.106216, 1387.243042), (215.012512, 1265.98938), (222.044281, 9461.975586), (223.04715, 1345.930664), (232.154907, 2556.377197), (233.094925, 8095.59082), (234.063843, 1935.121338), (240.054672, 4061.533936), (251.105682, 46098.515625), (252.10701, 1517.138062), (252.144791, 1759.431763), (258.142975, 5485.349121), (274.184174, 1485.622925)]"
3274,CCMSLIB00004722006,4710,CC1=C(C=CC(=C1)Cl)NC(=O)C(C)OC2=CC=C(C=C2)OC,[M + H]+,Q-ToF (LCMS),P,,,320.10479756809053,"[(102.581818, 29.881098), (103.054771, 631.346375), (103.107491, 11.086538), (104.051498, 149.467239), (104.191368, 23.907259), (104.749939, 26.455645), (105.069778, 447.986115), (106.03476, 19.694445), (106.063789, 233.964279), (106.135521, 24.027779), (106.573349, 21.6), (107.049026, 3860.786377), (107.072548, 1209.556519), (107.121429, 40.210526), (107.163155, 15.0), (107.248169, 15.375), (107.264023, 19.225), (107.290756, 22.163462), (107.329285, 40.236702), (107.429893, 14.28125), (107.445107, 36.941177), (107.581352, 93.047478), (107.711266, 31.431122), (107.801552, 17.266304), (108.011345, 31.011364), (108.057152, 2234.480713), (108.112404, 36.102272), (108.214203, 35.560184), (108.224876, 70.25), (108.289551, 26.405001), (108.344048, 17.405001), (108.427238, 15.360294), (108.481697, 27.28409), (108.548439, 21.027779), (109.028076, 3049.820068), (109.064255, 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19.674999), (193.204117, 18.03125), (194.157654, 24.111111), (194.444733, 69.324326), (194.553207, 18.777779), (194.880524, 78.189392), (194.954041, 23.225), (194.992645, 20.004311), (195.080414, 42.685974), (195.199631, 19.777779), (195.289444, 33.349136), (195.337814, 46.084015), (195.350494, 27.008333), (195.37674, 16.440218), (195.406937, 56.900425), (195.434967, 38.097221), (195.445953, 15.160714), (195.629562, 32.045456), (195.705566, 15.408334), (195.922089, 16.9), (196.000748, 64.637192), (196.051971, 15071.633789), (196.109558, 355.503479), (196.127823, 228.994202), (196.166733, 88.058823), (196.188202, 64.065788), (196.233063, 69.594391), (196.254028, 40.259617), (196.2957, 27.222826), (196.335876, 101.405899), (196.383377, 111.128166), (196.436447, 65.599998), (196.467804, 55.245689), (196.483322, 42.471153), (196.516159, 19.006578), (196.527405, 58.408333), (196.584686, 117.469154), (196.60463, 50.04348), (196.676163, 33.224998), (196.711349, 67.027023), (196.722778, 52.020832), (196.763794, 13.45), (196.860199, 42.011906), (196.885117, 29.969828), (197.059433, 11976.701172), (197.119965, 284.904297), (197.159286, 45.680557), (197.186844, 84.157051), (197.252228, 65.453705), (197.283188, 18.160715), (197.321686, 51.152439), (197.393677, 41.200001), (197.438965, 49.009258), (197.453781, 38.224998), (197.510803, 78.71627), (197.525909, 55.603573), (197.568146, 98.308762), (197.607346, 52.512501), (197.641907, 34.5), (197.66391, 21.017857), (197.707031, 21.595589), (197.751968, 22.15), (197.772873, 21.225), (197.790741, 22.844999), (197.835129, 14.183824), (197.901199, 28.625), (198.063965, 505.389038), (198.137115, 59.599998), (198.339462, 36.045456), (198.506073, 29.235294), (198.58078, 19.471153), (199.10582, 23.225), (199.258606, 16.53125), (199.340225, 27.017857), (199.399216, 13.444445), (199.982513, 13.225), (207.151443, 19.140625), (216.518951, 31.520834), (271.124878, 17.818182), (320.104431, 943.187683), (320.18161, 22.225), (320.356018, 21.053572), (320.449402, 19.560184), (320.49942, 28.125), (320.613983, 17.322369), (320.857422, 13.5625), (320.929108, 17.204546), (321.060242, 19.568182), (321.095795, 115.951614), (357.198151, 49.119186), (400.763641, 13.0), (420.608551, 13.020833), (565.835449, 45.016792), (853.401978, 34.086956), (1014.935852, 18.09091), (1033.966187, 43.172871), (1605.931396, 19.844999)]"
3288,CCMSLIB00000577657,4721,CC1CCN2C1C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)NCCC(=O)OC(C2=O)CC(C)C)C(C)C)C)C(C)C)C)CC3=CC=CC=C3,[M + H]+,Unknown (LCMS),P,,,670.4174255520905,"[(86.101814, 340.0), (114.090485, 1372.0), (128.109314, 292.0), (130.077103, 256.0), (137.08754, 284.0), (141.088058, 524.0), (142.087234, 1692.0), (143.094589, 284.0), (144.121323, 568.0), (155.116013, 532.0), (157.089279, 348.0), (169.084229, 816.0), (174.097443, 512.0), (180.137726, 1508.0), (181.13913, 836.0), (182.157852, 276.0), (183.103745, 516.0), (185.128159, 8892.0), (186.108429, 1536.0), (188.13913, 760.0), (194.114883, 784.0), (195.110291, 260.0), (195.131638, 456.0), (196.128265, 2192.0), (197.134216, 532.0), (198.149933, 4436.0), (200.141937, 468.0), (200.165237, 440.0), (203.130524, 472.0), (208.132324, 15448.0), (209.133133, 2484.0), (210.148895, 1376.0), (212.126984, 680.0), (216.125656, 324.0), (219.103897, 524.0), (226.143738, 2304.0), (227.174118, 752.0), (228.14975, 268.0), (228.176376, 252.0), (231.149139, 884.0), (234.103485, 312.0), (244.126221, 916.0), (252.157166, 296.0), (257.125549, 472.0), (258.142975, 548.0), (259.145111, 332.0), (261.158417, 348.0), (263.150665, 568.0), (269.182281, 8492.0), (269.552917, 300.0), (270.189087, 1764.0), (271.192749, 424.0), (282.148224, 396.0), (283.173706, 404.0), (283.206635, 264.0), (287.177704, 712.0), (288.173035, 536.0), (296.193573, 444.0), (297.178711, 3780.0), (297.631348, 344.0), (298.14859, 412.0), (298.178101, 1164.0), (299.195831, 2572.0), (300.196747, 720.0), (327.196167, 416.0), (328.20874, 452.0), (333.17569, 492.0), (337.679565, 460.0), (354.660889, 424.0), (354.689117, 468.0), (355.189941, 672.0), (363.667084, 384.0), (368.2435, 300.0), (371.211884, 548.0), (373.20459, 464.0), (382.267334, 4376.0), (383.272308, 1816.0), (384.257751, 516.0), (402.225983, 372.0), (409.169647, 328.0), (409.283569, 416.0), (410.258942, 1788.0), (411.260468, 264.0), (412.247772, 272.0), (416.25238, 5204.0), (417.251831, 1484.0), (418.254547, 376.0), (430.21875, 452.0), (440.271454, 256.0), (444.246765, 1980.0), (445.267242, 292.0), (486.254059, 268.0), (486.295502, 524.0), (513.369812, 296.0), (514.332458, 676.0), (515.313843, 392.0), (516.311218, 256.0), (529.335388, 4608.0), (530.335449, 2692.0), (531.340759, 880.0), (543.267212, 284.0), (543.30658, 432.0), (557.33374, 5844.0), (557.564453, 328.0), (558.164246, 500.0), (558.335205, 2308.0), (558.566467, 308.0), (559.34082, 532.0), (567.293518, 316.0), (590.12677, 388.0), (626.429321, 492.0), (667.367188, 256.0), (667.848816, 336.0), (668.374573, 544.0), (669.396484, 504.0), (669.53009, 256.0), (670.130127, 264.0), (670.240784, 560.0), (670.411499, 51632.0), (670.995605, 280.0), (671.14209, 412.0), (671.414368, 17520.0), (671.88269, 384.0), (672.014038, 288.0), (672.409546, 3428.0), (672.41803, 3932.0), (672.920715, 336.0), (673.32135, 372.0), (673.369751, 496.0), (673.423767, 1244.0), (673.590942, 252.0), (674.398071, 676.0), (674.505676, 492.0)]"
3335,CCMSLIB00000086157,4755,C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,[M + H]+,Unknown (LCMS),P,,,414.993927,"[(44.90659, 128.0), (44.929638, 288.0), (44.946613, 152.0), (44.960598, 100.0), (44.983807, 304.0), (44.995995, 116.0), (45.012547, 152.0), (45.03299, 108.0), (45.050083, 184.0), (45.052647, 124.0), (45.074356, 248.0), (45.087837, 196.0), (45.11356, 128.0), (45.122917, 128.0), (45.136829, 132.0), (45.151634, 160.0), (45.172398, 140.0), (45.184441, 268.0), (45.193726, 136.0), (45.233223, 92.0), (45.244663, 104.0), (45.261391, 260.0), (45.283409, 124.0), (45.303471, 180.0), (45.323685, 156.0), (45.353851, 204.0), (45.386684, 284.0), (45.421555, 156.0), (45.449726, 176.0), (45.466991, 108.0), (45.472122, 180.0), (45.49712, 116.0), (45.52087, 144.0), (45.539032, 168.0), (45.567951, 232.0), (45.580662, 164.0), (45.602081, 196.0), (45.624329, 132.0), (45.649876, 116.0), (45.672737, 76.0), (45.696243, 152.0), (45.719826, 120.0), (45.730595, 108.0), (45.744305, 108.0), (45.789833, 140.0), (45.804886, 184.0), (45.822453, 112.0), (45.835636, 104.0), (45.85046, 124.0), (45.891022, 132.0), (45.901688, 172.0), (45.925964, 120.0), (45.948616, 276.0), (45.977169, 176.0), (46.021778, 176.0), (46.037601, 332.0), (46.054703, 116.0), (46.0704, 44.0), (46.083908, 36.0), (46.096668, 172.0), (46.125805, 180.0), (46.155678, 224.0), (46.179127, 156.0), (46.193077, 96.0), (46.211967, 112.0), (46.219471, 108.0), (46.242126, 144.0), (46.272057, 144.0), (46.282738, 168.0), (46.296597, 188.0), (46.311176, 120.0), (46.327431, 172.0), (46.346401, 128.0), (46.357239, 112.0), (46.369141, 128.0), (46.384346, 180.0), (46.416931, 116.0), (46.431801, 164.0), (46.461445, 140.0), (46.479942, 140.0), (46.489742, 256.0), (46.517284, 128.0), (46.56345, 320.0), (46.587719, 92.0), (46.624943, 136.0), (46.64769, 172.0), (46.658566, 112.0), (46.677773, 52.0), (46.702301, 124.0), (46.712662, 60.0), (46.732918, 96.0), (46.762753, 176.0), (46.766239, 104.0), (46.770737, 192.0), (46.791893, 156.0), (46.806873, 128.0), (46.818356, 196.0), (46.840919, 196.0), (46.857483, 152.0), (46.900032, 84.0), (46.915871, 100.0), (46.925411, 88.0), (46.949959, 120.0), (46.97533, 192.0), (46.995544, 400.0), (47.005791, 224.0), (47.029087, 84.0), (47.067314, 112.0), (47.080971, 108.0), (47.105553, 200.0), (47.121948, 52.0), (47.134247, 96.0), (47.157478, 112.0), (47.199482, 160.0), (47.24379, 132.0), (47.249134, 140.0), (47.265514, 148.0), (47.275093, 128.0), (47.290146, 208.0), (47.325741, 156.0), (47.357239, 180.0), (47.37553, 192.0), (47.416859, 188.0), (47.435444, 356.0), (47.455906, 180.0), (47.481525, 164.0), (47.497047, 264.0), (47.515732, 212.0), (47.534088, 100.0), (47.549, 180.0), (47.578011, 44.0), (47.606842, 176.0), (47.616314, 152.0), (47.628819, 64.0), (47.654919, 152.0), (47.665409, 208.0), (47.689724, 172.0), (47.705593, 92.0), (47.726707, 264.0), (47.747021, 60.0), (47.767265, 156.0), (47.821316, 96.0), (47.839249, 276.0), (47.864513, 148.0), (47.877762, 116.0), (47.888779, 172.0), (47.903183, 140.0), (47.906342, 64.0), (47.911488, 124.0), (47.921841, 144.0), (47.944332, 256.0), (47.956291, 180.0), (47.97121, 180.0), (47.975925, 148.0), (47.993423, 120.0), (48.003666, 232.0), (48.021095, 80.0), (48.036266, 136.0), (48.096157, 200.0), (48.135639, 132.0), (48.145306, 144.0), (48.16312, 196.0), (48.195034, 88.0), (48.212093, 144.0), (48.241959, 168.0), (48.251701, 188.0), (48.27198, 156.0), (48.283543, 144.0), (48.299736, 180.0), (48.312553, 200.0), (48.334229, 48.0), (48.349911, 316.0), (48.363754, 192.0), (48.390057, 76.0), (48.403137, 116.0), (48.416477, 132.0), (48.428829, 100.0), (48.438526, 76.0), (48.449608, 144.0), (48.471775, 80.0), (48.482861, 304.0), (48.496685, 156.0), (48.512447, 128.0), (48.541084, 196.0), (48.554955, 112.0), (48.566048, 44.0), (48.596657, 188.0), (48.607777, 156.0), (48.626316, 156.0), (48.643215, 124.0), (48.667355, 84.0), (48.697906, 172.0), (48.70713, 172.0), (48.718742, 108.0), (48.743752, 140.0), (48.756256, 132.0), (48.785374, 148.0), (48.789379, 140.0), (48.794998, 124.0), (48.799934, 124.0), (48.805321, 176.0), (48.82098, 144.0), (48.831692, 340.0), (48.845104, 184.0), (48.868942, 116.0), (48.880642, 156.0), (48.928108, 140.0), (48.999767, 64.0), (49.012802, 180.0), (49.053879, 256.0), (49.077816, 188.0), (49.100948, 232.0), (49.126633, 120.0), (49.139187, 124.0), (49.160118, 108.0), (49.182449, 132.0), (49.197803, 136.0), (49.237942, 300.0), (49.253292, 168.0), (49.257401, 124.0), (49.309547, 72.0), (49.325073, 148.0), (49.343098, 404.0), (49.378189, 124.0), (49.422821, 192.0), (49.437012, 112.0), (49.499805, 184.0), (49.509293, 160.0), (49.534569, 216.0), (49.554432, 120.0), (49.576889, 152.0), (49.588066, 132.0), (49.612843, 136.0), (49.634811, 196.0), (49.693672, 184.0), (49.712505, 164.0), (49.735336, 144.0), (49.765686, 164.0), (49.787285, 148.0), (49.802773, 148.0), (49.817471, 220.0), (49.820213, 108.0), (49.82605, 268.0), (49.858887, 124.0), (49.874393, 188.0), (49.917027, 136.0), (49.943291, 168.0), (49.955952, 92.0), (50.002384, 68.0), (50.027721, 156.0), (50.057999, 176.0), (50.097836, 380.0), (50.12772, 80.0), (50.150269, 92.0), (50.164364, 236.0), (50.182693, 72.0), (50.209938, 324.0), (50.219852, 160.0), (50.235325, 100.0), (50.261284, 200.0), (50.281437, 196.0), (50.292023, 208.0), (50.329876, 176.0), (50.366302, 388.0), (50.381279, 312.0), (50.410828, 184.0), (50.433746, 124.0), (50.448391, 200.0), (50.467903, 112.0), (50.490528, 92.0), (50.508915, 152.0), (50.52589, 216.0), (50.538818, 160.0), (50.550259, 108.0), (50.579426, 188.0), (50.595238, 224.0), (50.610809, 56.0), (50.626598, 160.0), (50.656223, 124.0), (50.674549, 88.0), (50.688717, 60.0), (50.702888, 144.0), (50.712811, 56.0), (50.748722, 168.0), (50.770939, 152.0), (50.793633, 128.0), (50.808971, 172.0), (50.830517, 88.0), (50.854084, 152.0), (50.865864, 84.0), (50.890488, 160.0), (50.924217, 116.0), (50.955467, 84.0), (50.969677, 80.0), (50.995697, 168.0), (51.008049, 212.0), 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3353,CCMSLIB00000853023,4768,COC1=CC(=CC(=C1O)OC)C=CC(=O)OCC2C(C(C(C(O2)OC3C4C(CC(C4=C)O)C(=CO3)C(=O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,581.1864821560905,"[(70.027794, 243.0), (70.239403, 120.0), (70.87011, 96.0), (72.014641, 75.0), (72.081146, 119.0), (73.028511, 403.0), (74.294174, 186.0), (76.330925, 191.0), (76.524223, 126.0), (77.715805, 56.0), (78.32119, 216.0), (79.045853, 130.0), (79.357948, 261.0), (80.051857, 91.0), (81.031746, 1973.0), (82.036423, 205.0), (82.391861, 192.0), (83.010353, 169.0), (83.128654, 182.0), (84.173523, 272.0), (85.011742, 140.0), (85.028404, 1450.0), (85.96048, 144.0), (87.430809, 156.0), (87.982727, 114.0), (89.037117, 397.0), (89.229065, 182.0), (90.044289, 57.0), (91.00885, 126.0), (91.054306, 8757.0), (91.710297, 199.0), (91.921074, 97.0), (92.058113, 475.0), (92.682938, 179.0), (92.720512, 177.0), (93.07193, 275.0), (93.113564, 198.0), (93.499359, 73.0), (94.03376, 187.0), (94.965355, 147.0), (95.050446, 115.0), (95.531082, 163.0), (95.746811, 214.0), (96.07402, 121.0), (97.028412, 357.0), (97.067078, 170.0), (98.03331, 172.0), (98.788712, 83.0), (99.044853, 1542.0), (99.42971, 119.0), (99.731468, 135.0), (99.891312, 182.0), (101.024834, 360.0), (101.036606, 315.0), (103.055389, 1149.0), (104.023628, 111.0), (104.272026, 212.0), (104.847763, 187.0), (105.04493, 163.0), (105.06987, 1832.0), (105.499336, 190.0), (107.048965, 2905.0), (108.055038, 127.0), (108.233246, 533.0), (109.027328, 1732.0), (109.063896, 301.0), (110.037651, 167.0), (110.145851, 173.0), (110.523033, 193.0), (110.954552, 170.0), (111.04586, 232.0), (111.533806, 137.0), (112.203621, 221.0), (113.033058, 199.0), (113.828178, 248.0), (113.919579, 319.0), (115.041473, 446.0), (117.03241, 68.0), (117.536949, 207.0), (118.040871, 299.0), (119.011192, 360.0), (119.049736, 44034.0), (120.053253, 1729.0), (120.076164, 116.0), (120.702431, 122.0), (120.887817, 80.0), (120.919373, 252.0), (121.02523, 209.0), (121.062782, 1876.0), (122.019592, 103.0), 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(150.029007, 249.0), (150.063324, 800.0), (151.041412, 211.0), (151.078629, 146.0), (152.044373, 129.0), (152.080139, 166.0), (153.053864, 111.0), (153.577255, 63.0), (154.007248, 121.0), (154.103821, 309.0), (155.048752, 106.0), (157.005707, 264.0), (157.041153, 8763.0), (158.044846, 738.0), (158.519531, 81.0), (159.044632, 2747.0), (160.016113, 868.0), (160.054062, 377.0), (160.180969, 211.0), (161.059158, 321.0), (162.032257, 533.0), (163.039261, 214.0), (164.046265, 1704.0), (164.668854, 165.0), (164.763016, 77.0), (165.057693, 253.0), (165.996567, 109.0), (166.066437, 131.0), (167.039093, 169.0), (167.070557, 4469.0), (167.282654, 125.0), (168.073502, 812.0), (168.57933, 386.0), (169.069244, 245.0), (169.707077, 218.0), (170.026749, 158.0), (170.071106, 125.0), (171.187561, 186.0), (172.292389, 80.0), (172.545746, 219.0), (173.028717, 332.0), (173.064545, 126.0), (173.647568, 111.0), (174.031448, 502.0), (174.286377, 61.0), (174.480026, 121.0), (174.568085, 97.0), (174.63945, 132.0), (174.701279, 85.0), (174.786224, 150.0), (174.926254, 151.0), (174.947403, 312.0), (175.039734, 162827.0), (175.115265, 267.0), (175.575287, 119.0), (175.664169, 67.0), (175.876205, 52.0), (175.971451, 80.0), (176.043167, 15237.0), (176.330215, 73.0), (177.017746, 545.0), (177.055527, 21286.0), (177.279434, 85.0), (177.347549, 88.0), (177.420044, 93.0), (177.438522, 136.0), (177.482346, 289.0), (177.736465, 52.0), (178.025452, 159.0), (178.061829, 644.0), (178.101578, 71.0), (178.196838, 126.0), (178.223068, 228.0), (178.376556, 228.0), (178.422028, 134.0), (179.026703, 104.0), (179.071014, 10612.0), (179.182053, 299.0), (180.050385, 93.0), (180.07338, 1106.0), (180.101425, 245.0), (181.052536, 518.0), (181.406631, 56.0), (181.735672, 211.0), (182.054138, 164.0), (183.041183, 109.0), (183.069412, 397.0), (185.057632, 161.0), (186.065506, 171.0), (187.036835, 176.0), (188.051025, 69.0), (189.052811, 173.0), (189.070663, 195.0), (189.750397, 150.0), (189.97699, 80.0), 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(206.768219, 85.0), (206.805817, 125.0), (206.863663, 168.0), (206.883652, 157.0), (206.934525, 350.0), (206.962265, 204.0), (207.066116, 366323.0), (207.320374, 136.0), (207.367599, 356.0), (207.499481, 107.0), (207.538284, 77.0), (207.610031, 88.0), (207.667984, 82.0), (207.75, 182.0), (207.77861, 199.0), (207.873413, 113.0), (207.978912, 383.0), (208.069534, 31839.0), (208.145767, 142.0), (208.332794, 218.0), (208.534164, 161.0), (208.58873, 63.0), (208.772491, 100.0), (209.073425, 3637.0), (209.135818, 62.0), (209.225143, 63.0), (209.327118, 61.0), (209.368301, 79.0), (209.448334, 76.0), (209.524338, 102.0), (209.644516, 94.0), (209.694946, 162.0), (209.758102, 219.0), (210.058487, 472.0), (211.046738, 203.0), (212.646637, 75.0), (213.7798, 53.0), (217.066528, 289.0), (218.063965, 245.0), (218.845947, 95.0), (219.064926, 1020.0), (220.088074, 59.0), (220.114304, 150.0), (221.082535, 585.0), (222.097214, 58.0), (222.201477, 184.0), (223.071625, 352.0), (223.108765, 72.0), (224.07074, 109.0), (225.077652, 2446.0), (226.082092, 519.0), (229.050262, 386.0), (230.067856, 110.0), (231.47261, 54.0), (231.980759, 228.0), (232.070282, 167.0), (233.102951, 114.0), (234.066574, 263.0), (235.065338, 296.0), (237.091873, 408.0), (238.072403, 163.0), (238.632721, 324.0), (239.073563, 80.0), (240.100479, 200.0), (241.075592, 160.0), (242.097305, 110.0), (242.89183, 288.0), (243.064819, 136.0), (243.096344, 125.0), (245.041245, 131.0), (245.082321, 67.0), (247.066803, 359.0), (248.082825, 340.0), (249.099274, 159.0), (251.067047, 110.0), (251.09903, 183.0), (257.081451, 97.0), (258.06073, 90.0), (258.085968, 156.0), (259.072235, 284.0), (260.094971, 135.0), (261.062042, 169.0), (261.093079, 167.0), (264.070892, 111.0), (265.088074, 197.0), (267.102539, 322.0), (268.102264, 459.0), (270.086212, 113.0), (271.022949, 224.0), (271.08609, 102.0), (276.075562, 339.0), (277.083984, 783.0), (278.088287, 226.0), (279.06601, 225.0), (279.102692, 382.0), (281.079407, 305.0), (281.11908, 89.0), (282.120819, 109.0), (283.13269, 128.0), (285.112793, 292.0), (291.074127, 168.0), (292.077606, 92.0), (292.104034, 149.0), (293.0466, 121.0), (293.111053, 205.0), (294.081329, 87.0), (295.06073, 205.0), (295.094757, 729.0), (298.108307, 92.0), (301.166748, 225.0), (304.006927, 175.0), (304.067291, 325.0), (305.077332, 484.0), (305.129822, 87.0), (306.444244, 59.0), (306.550293, 57.0), (307.108154, 213.0), (308.039764, 100.0), (308.109039, 102.0), (309.042908, 117.0), (309.10202, 1910.0), (310.122131, 84.0), (311.091278, 210.0), (311.130707, 108.0), (312.094727, 105.0), (313.112549, 501.0), (313.15802, 76.0), (315.074188, 123.0), (319.058472, 137.0), (319.096832, 178.0), (320.10144, 107.0), (321.11026, 449.0), (322.059021, 239.0), (322.085327, 539.0), (322.922211, 153.0), (323.093262, 561.0), (326.077179, 139.0), (326.115021, 91.0), (327.092621, 474.0), (329.084717, 138.0), (333.077209, 315.0), (334.195587, 132.0), (337.059631, 134.0), (337.104858, 2065.0), (338.110046, 636.0), (339.125549, 647.0), (340.124359, 292.0), (340.544708, 66.0), (341.100037, 437.0), (341.16217, 120.0), (342.103668, 98.0), (344.015167, 57.0), (345.078735, 204.0), (347.115479, 189.0), (349.309113, 171.0), (350.02301, 97.0), (350.07785, 76.0), (350.27301, 120.0), (350.493805, 62.0), (350.855591, 157.0), (351.108032, 21919.0), (351.635925, 118.0), (352.032898, 64.0), (352.108276, 3243.0), (352.203613, 115.0), (352.487823, 133.0), (353.110229, 722.0), (354.099335, 126.0), (354.686188, 86.0), (355.118073, 2807.0), (356.121124, 385.0), (357.056305, 104.0), (357.124603, 244.0), (357.164185, 95.0), (359.070679, 116.0), (361.090729, 180.0), (363.110413, 93.0), (365.099854, 1367.0), (365.261963, 154.0), (366.105103, 427.0), (366.177185, 61.0), (367.110901, 92.0), (368.502686, 129.0), (369.118988, 35506.0), (370.119965, 3220.0), (371.12085, 562.0), (372.61673, 93.0), (372.651917, 206.0), (372.726685, 91.0), (373.125763, 190.0), (374.125854, 181.0), (379.106537, 256.0), (381.090698, 80.0), (382.105347, 74.0), (383.116028, 2031.0), (384.063446, 145.0), (384.126007, 547.0), (391.100647, 534.0), (393.100616, 67.0), (397.005035, 152.0), (401.124268, 1131.0), (402.124725, 617.0), (405.04129, 79.0), (419.133087, 123.0), (425.140656, 90.0), (450.156555, 142.0), (459.211334, 75.0), (465.057617, 85.0), (485.168762, 243.0), (497.132599, 100.0), (499.123444, 143.0), (509.101471, 283.0), (509.137573, 337.0), (515.152832, 72.0), (517.172485, 186.0), (522.380798, 155.0), (527.154968, 1696.0), (528.166687, 244.0), (529.16333, 233.0), (533.14801, 190.0), (545.081421, 68.0), (545.170349, 601.0), (546.098816, 120.0), (546.169067, 289.0), (562.292419, 76.0), (563.178589, 326.0), (580.256531, 77.0), (582.267273, 120.0), (582.526611, 94.0), (583.888245, 122.0), (621.076477, 81.0), (671.10144, 62.0), (842.1651, 118.0), (881.508362, 61.0), (912.46698, 107.0), (1451.557373, 57.0), (1636.964844, 74.0), (1642.688965, 196.0), (1697.890259, 159.0), (1730.674805, 256.0), (1735.30896, 204.0), (1838.393188, 71.0), (1883.71582, 263.0), (1886.12793, 158.0), (1888.135742, 141.0), (1909.99707, 291.0), (1935.820557, 228.0), (1938.954346, 217.0), (1956.0177, 191.0), (2000.995728, 53.0)]"
3360,CCMSLIB00000078367,1758,C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F,[M + H]+,Unknown (LCMS),P,,,386.130981,"[(47.34536, 204.0), (50.091663, 184.0), (50.819775, 176.0), (51.135262, 208.0), (53.608273, 160.0), (53.797894, 172.0), (55.389088, 172.0), (56.156086, 144.0), (60.01775, 156.0), (60.59428, 160.0), (61.446304, 152.0), (63.27898, 196.0), (68.157478, 184.0), (68.925362, 208.0), (72.442543, 204.0), (74.33345, 140.0), (74.713051, 156.0), (76.36869, 256.0), (76.403481, 156.0), (78.183075, 144.0), (79.679047, 184.0), (79.78035, 148.0), (82.259796, 228.0), (82.391632, 140.0), (84.160713, 140.0), (84.508003, 164.0), (94.92144, 168.0), (95.626221, 140.0), (96.277855, 160.0), (96.432198, 152.0), (102.151474, 144.0), (103.074898, 164.0), (103.382278, 160.0), (105.880333, 200.0), (107.523048, 184.0), (111.45916, 148.0), (111.751434, 184.0), (114.341652, 164.0), (114.629158, 160.0), (117.056274, 152.0), (118.510025, 140.0), (121.046455, 176.0), (121.444427, 156.0), 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302.0), (1981.03064, 186.0), (1981.694702, 72.0), (1982.191895, 110.0), (1983.600952, 179.0), (1986.090454, 182.0), (1986.597656, 150.0), (1989.64209, 177.0), (1990.200195, 81.0), (1990.327148, 62.0), (1990.680908, 207.0), (1991.080444, 125.0), (1992.569092, 94.0), (1994.584839, 61.0), (1994.841919, 190.0), (1996.447388, 267.0), (1997.03833, 167.0), (1997.712646, 135.0), (2000.689331, 76.0), (2001.878418, 191.0), (2001.995728, 60.0), (2002.364624, 231.0), (2002.533691, 175.0), (2003.408081, 197.0), (2003.860474, 28.0), (2004.136108, 145.0)]"
3379,CCMSLIB00001058385,3921,CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C,[M + H]+,Orbitrap (LCMS),P,,,383.1635193840905,"[(70.050186, 98864.304688), (70.995316, 117483.851562), (76.022018, 600946.25), (76.039619, 1427406.5), (76.50544, 116618.453125), (79.054626, 708994.125), (80.236465, 115272.601562), (80.263405, 115074.515625), (80.264595, 120168.078125), (81.070183, 115061.21875), (84.974564, 1967285.875), (85.010948, 1421213.125), (86.199287, 141496.328125), (86.990181, 169320.546875), (87.026543, 5151645.5), (87.374123, 148379.515625), (90.037407, 5607090.5), (91.054466, 721326.9375), (93.070061, 147310.046875), (95.049278, 1114374.25), (96.914688, 127851.34375), (97.010895, 1640007.375), (97.204025, 128138.304688), (99.18058, 134788.703125), (103.054527, 200173.609375), (105.037086, 6582993.0), (105.070038, 3108917.75), (107.049263, 2038453.75), (107.08577, 1689505.25), (107.760643, 116149.976562), (109.028618, 588502.6875), (109.065071, 527742.3125), (111.026375, 178663.59375), (111.080772, 640871.5625), (115.054359, 1909509.5), (115.425758, 133217.109375), (116.062088, 694896.5), (116.157028, 121334.125), (117.070221, 1005582.125), (117.438713, 122630.21875), (118.077789, 624240.75), (119.049217, 147901.140625), (121.064896, 507324.28125), (122.036339, 1066586.625), (123.044098, 2057544.125), (124.006508, 899446.4375), (125.005699, 11671121.0), (125.04216, 165085.859375), (125.100868, 142615.984375), (131.017517, 118447.773438), (131.04953, 743935.0625), (132.102448, 523585.3125), (133.065033, 5025960.0), (134.018707, 895114.25), (134.072784, 499024.90625), (135.080475, 8625579.0), (135.990906, 124159.25), (137.059906, 228309.8125), (138.189331, 129613.84375), (139.021667, 483866.53125), (139.057816, 1379560.0), (142.130447, 143968.984375), (143.049316, 1658848.125), (144.057205, 2836990.5), (145.064941, 225054.453125), (146.072815, 2069262.375), (147.044281, 716647.3125), (149.005814, 170018.84375), (149.042465, 3559718.0), (149.060181, 8101049.5), (152.029739, 172788.984375), (153.000748, 543090.8125), (153.03717, 3246589.25), (155.393036, 124892.742188), (155.70311, 134637.765625), (157.115158, 122155.203125), (161.060303, 5988842.5), (162.058548, 709233.3125), (162.067841, 26901668.0), (163.075455, 1873779.25), (164.083649, 39818168.0), (165.037262, 282769.9375), (165.091553, 1882492.625), (167.016678, 749388.5), (167.053009, 62703748.0), (169.994354, 122223.078125), (177.036942, 16639330.0), (177.041412, 180805.46875), (178.128983, 158632.484375), (179.052597, 145311.71875), (180.024094, 266719.75), (180.069321, 6484570.5), (182.429596, 120239.765625), (187.090332, 126854.890625), (191.304245, 132698.796875), (194.039474, 126442.320312), (195.047714, 165125888.0), (197.06311, 161353.8125), (198.899506, 155221.421875), (219.080307, 794900.0625), (219.737686, 131696.15625), (221.027084, 169311.78125), (222.113403, 569011.75), (226.090881, 209056.640625), (230.716125, 238053.328125), (230.721115, 126928.078125), (235.679489, 139719.375), (242.888062, 120481.460938), (252.069168, 29652772.0), (270.079346, 669773.5), (283.111267, 230786.71875), (326.142578, 1681581.75), (327.266998, 138830.90625), (330.437469, 128087.867188), (365.153412, 151452.390625), (383.163483, 1113404.125), (393.873047, 135969.03125), (400.770752, 133013.9375)]"
3396,CCMSLIB00004680042,1568,COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O,[M + H]+,Q-ToF (LCMS),P,,,355.2016,"[(101.038734, 6383.042969), (102.046005, 5000.625977), (103.054337, 38386.691406), (104.055237, 8729.769531), (105.069839, 26492.060547), (106.066078, 34850.320312), (107.074661, 10501.290039), (107.083069, 3731.532959), (108.080757, 8148.349121), (109.070885, 3020.668945), (110.061424, 1935.291016), (115.054131, 194514.703125), (116.058006, 50973.96875), (117.068275, 317431.3125), (118.069336, 57760.929688), (119.072693, 8127.445801), (119.081833, 2808.125), (120.080681, 13563.459961), (121.078003, 2790.071045), (122.061485, 4056.259033), (122.093452, 3097.313965), (124.076775, 2166.120117), (126.046501, 3075.385986), (127.054314, 130112.703125), (128.055634, 70348.15625), (129.065201, 27412.660156), (130.065414, 112827.703125), (131.072174, 27337.080078), (132.08046, 24513.369141), (133.08049, 5361.603027), (134.096344, 44508.089844), (135.096085, 8144.23877), (136.078171, 1972.026001), (138.090668, 2079.193115), (141.067017, 2889.441895), (142.065491, 20790.349609), (143.073181, 262100.59375), (144.080658, 1574981.0), (144.187592, 83935.34375), (145.083939, 238949.796875), (146.092529, 25068.650391), (147.099274, 4250.313965), (148.076477, 2848.680908), (148.109222, 2829.62207), (150.091187, 2057.98291), (151.076736, 1709.81897), (152.063232, 3740.406006), (152.106155, 4472.483887), (153.069046, 2821.221924), (154.066254, 11311.639648), (155.07312, 9023.600586), (156.080597, 19641.859375), (157.086853, 10346.169922), (158.096283, 40947.300781), (159.098312, 7993.412109), (160.077301, 5714.201172), (162.091263, 13839.480469), (163.086304, 3357.625977), (164.103973, 2020.187988), (165.070709, 2983.437012), (166.06955, 2655.916016), (166.085678, 3736.685059), (166.118546, 1951.172974), (167.074203, 24842.769531), (168.080322, 24860.230469), (169.085953, 9490.113281), (170.095322, 10742.040039), (171.096573, 3463.090088), (174.091293, 2853.537109), (177.090881, 5434.124023), (178.077332, 3498.143066), (178.090408, 2037.755005), (179.078903, 3289.230957), (180.083252, 20995.470703), (180.101013, 19092.089844), (181.087677, 9905.351562), (181.101013, 3682.636963), (182.095657, 10750.589844), (183.0979, 3867.083008), (184.103409, 2595.031982), (191.075211, 6246.248047), (192.084198, 7970.442871), (192.101791, 8788.831055), (193.088562, 12767.839844), (193.101089, 1933.442017), (194.100311, 18860.439453), (194.117462, 40578.039062), (195.102783, 6125.035156), (195.119476, 7527.958984), (196.111282, 4486.48584), (198.113007, 3496.334961), (202.077805, 1816.879028), (204.081406, 14904.410156), (205.08812, 12579.540039), (206.097107, 16016.870117), (206.114685, 8204.665039), (207.10228, 6454.545898), (207.112076, 2380.667969), (208.113449, 14711.5), (209.117828, 8733.837891), (210.113403, 9488.03418), (211.116379, 1759.279053), (212.128448, 103937.203125), (213.13179, 17090.449219), (214.133499, 2070.930908), (216.08255, 2159.474121), (217.088913, 13339.320312), (218.096191, 16150.080078), (219.102844, 9483.257812), (220.11145, 14293.110352), (221.116669, 7840.439941), (222.124191, 4423.751953), (223.124496, 1785.536987), (224.128525, 28282.509766), (225.131577, 5728.167969), (226.143219, 4977.720215), (230.096619, 10720.830078), (231.103363, 8802.094727), (232.111298, 11070.519531), (233.117416, 5897.757812), (234.126907, 9303.052734), (235.129822, 2727.091064), (244.112305, 4220.699219), (245.118332, 3199.096924), (246.126572, 7191.451172), (247.128769, 2706.616943), (248.142761, 9937.262695), (249.145218, 3186.146973), (260.143005, 7573.37793), (261.146179, 2968.157959), (262.130249, 2219.842041), (274.12204, 1840.426025), (276.138275, 3311.998047), (280.135437, 2061.86792), (288.137909, 2320.670898), (294.14975, 3670.788086), (306.151123, 5249.582031), (307.15332, 1728.071045), (308.164825, 7310.162109), (309.167542, 2227.989014), (312.160126, 2894.413086), (320.165192, 3661.961914), (324.162811, 2125.474121), (326.175842, 6606.449219), (327.178558, 2255.673096), (337.19101, 3475.985107), (338.178986, 6482.204102), (339.180695, 2248.566895), (355.203033, 76469.203125), (356.205841, 26955.160156), (357.208618, 4447.603027)]"
3420,CCMSLIB00000080159,4821,CCC(C)C(C(=O)N1CCC(CC1)C(=O)O)NC(=O)C(CC2=CC=CC=C2)N3C(=O)C4=CC=CC=C4NC3=O,[M + H]+,Unknown (LCMS),P,,,535.256,"[(95.067329, 188.0), (95.115852, 148.0), (95.346985, 92.0), (95.424744, 36.0), (95.851013, 88.0), (96.157196, 60.0), (96.334885, 212.0), (96.362289, 136.0), (96.497093, 132.0), (96.831718, 132.0), (96.872856, 192.0), (96.955147, 192.0), (97.243454, 172.0), (98.041954, 176.0), (98.393066, 192.0), (98.462181, 116.0), (98.49971, 220.0), (98.663734, 148.0), (99.291435, 108.0), (99.358879, 76.0), (99.807762, 88.0), (100.078369, 204.0), (100.305489, 216.0), (101.33271, 200.0), (101.350739, 120.0), (101.611397, 208.0), (102.149803, 136.0), (102.705765, 168.0), (102.830864, 132.0), (103.029251, 148.0), (103.054001, 2668.0), (103.085335, 164.0), (103.115646, 140.0), (103.459526, 96.0), (103.676254, 100.0), (104.029182, 164.0), (104.055725, 168.0), (104.15712, 100.0), (104.236351, 104.0), (104.335953, 180.0), (104.392883, 92.0), (104.521042, 112.0), (104.626877, 136.0), (104.726662, 180.0), (104.836678, 84.0), (104.971222, 156.0), (104.993652, 148.0), (105.030365, 132.0), (105.058929, 168.0), (105.136246, 168.0), (105.232407, 148.0), (105.915459, 164.0), (106.103989, 192.0), (106.327583, 180.0), (106.487724, 124.0), (106.520592, 192.0), (106.837173, 124.0), (107.049179, 184.0), (107.166588, 48.0), (107.397484, 112.0), (107.903427, 240.0), (108.044067, 164.0), (108.852425, 172.0), (109.064339, 180.0), (109.118385, 160.0), (109.207809, 60.0), (109.655457, 140.0), (109.878586, 112.0), (110.062263, 168.0), (110.114471, 80.0), (110.160423, 200.0), (110.306702, 160.0), (110.392426, 76.0), (110.44471, 204.0), (110.555603, 176.0), (110.718895, 124.0), (110.800591, 108.0), (110.857162, 144.0), (110.974548, 204.0), (111.064728, 108.0), (111.081505, 180.0), (111.186417, 168.0), (111.312378, 192.0), (111.602356, 124.0), (111.71701, 124.0), (111.922188, 120.0), (112.031708, 72.0), (112.075378, 4680.0), (112.162361, 52.0), (112.303635, 72.0), (112.453438, 140.0), (112.4851, 188.0), (112.911919, 192.0), (113.075951, 332.0), (113.369209, 36.0), (113.547295, 148.0), (113.678825, 48.0), (114.050499, 176.0), (114.742363, 132.0), (114.804199, 124.0), (115.678085, 192.0), (116.089462, 144.0), (116.110909, 156.0), (116.585373, 192.0), (116.660599, 220.0), (117.136185, 192.0), (117.822205, 160.0), (117.925926, 136.0), (118.064301, 180.0), (118.152985, 52.0), (118.263344, 136.0), (118.304474, 192.0), (118.341278, 44.0), (118.451729, 156.0), (118.740013, 132.0), (119.037331, 188.0), (119.076424, 76.0), (119.748489, 212.0), (119.844337, 172.0), (119.972931, 188.0), (120.025253, 112.0), (120.045578, 728.0), (120.302345, 104.0), (120.477051, 116.0), (120.538231, 152.0), (120.614723, 160.0), (120.794037, 156.0), (121.065437, 136.0), (121.181534, 188.0), (121.315224, 196.0), (121.337151, 184.0), (121.668434, 112.0), (122.035347, 120.0), (122.32795, 188.0), (122.510735, 180.0), (122.920837, 168.0), (123.006912, 160.0), (123.444382, 192.0), (123.771881, 196.0), (123.973465, 156.0), (124.002274, 160.0), (124.27726, 308.0), (124.32386, 156.0), (124.423744, 124.0), (124.539223, 92.0), (124.554771, 200.0), (124.656967, 120.0), (124.957153, 140.0), (125.055069, 176.0), (125.21537, 184.0), (125.76609, 164.0), (125.799576, 88.0), (126.568687, 104.0), (126.597801, 124.0), (127.06852, 104.0), (127.322174, 164.0), (127.927025, 212.0), (127.963051, 132.0), (128.258163, 132.0), (128.765839, 64.0), (129.48053, 164.0), (129.675369, 92.0), (129.781921, 108.0), (129.877167, 160.0), (129.986069, 240.0), (130.0065, 192.0), (130.044388, 148.0), (130.086426, 13528.0), (130.118652, 156.0), (130.218155, 104.0), (130.253464, 140.0), (130.308502, 68.0), (130.401672, 124.0), (130.601761, 124.0), (130.626785, 52.0), (130.847534, 28.0), (130.890793, 188.0), (130.993286, 148.0), (131.047653, 228.0), (131.089722, 1168.0), (131.152786, 164.0), (131.182419, 64.0), (131.262222, 52.0), (131.312393, 44.0), (131.330643, 96.0), (131.383118, 48.0), (131.408203, 144.0), (131.446991, 40.0), (131.497208, 48.0), (131.549698, 244.0), (131.627335, 40.0), (131.670731, 156.0), (131.686707, 44.0), (131.77124, 200.0), (131.896927, 96.0), (132.022781, 168.0), (132.043259, 152.0), (132.084427, 188.0), (132.153061, 68.0), (132.253342, 112.0), (132.636292, 132.0), (132.725693, 36.0), (133.097427, 148.0), (133.200775, 212.0), (133.407593, 84.0), (133.46048, 128.0), (133.771072, 88.0), (134.062378, 252.0), (134.640335, 148.0), (134.681915, 196.0), (134.815918, 136.0), (134.85289, 120.0), (134.989304, 64.0), (135.012421, 88.0), (135.058685, 164.0), (135.435974, 140.0), (135.478256, 160.0), (136.471024, 180.0), (136.901505, 80.0), (137.141479, 116.0), (137.477325, 84.0), (137.729492, 224.0), (137.787888, 148.0), (138.061371, 248.0), (138.649002, 108.0), (139.522202, 48.0), (140.169464, 80.0), (140.313248, 148.0), (140.475967, 184.0), (140.631714, 164.0), (141.118347, 188.0), (141.139633, 216.0), (141.18457, 276.0), (141.435364, 188.0), (141.729034, 204.0), (141.899689, 224.0), (142.339722, 160.0), (142.374268, 100.0), (142.616608, 56.0), (143.256714, 120.0), (143.659821, 128.0), (143.774124, 120.0), (144.249451, 84.0), (144.273346, 172.0), (144.361816, 112.0), (144.651321, 76.0), (144.677658, 188.0), (144.72554, 164.0), (144.890808, 144.0), (145.039948, 364.0), (145.060959, 72.0), (145.461563, 96.0), (145.516785, 180.0), (145.63205, 164.0), (145.809845, 196.0), (145.862732, 168.0), (145.932449, 88.0), (145.978134, 228.0), (146.022766, 9240.0), (146.067123, 168.0), (146.164734, 56.0), (146.223526, 56.0), (146.269257, 48.0), (146.290924, 60.0), (146.408905, 60.0), (146.693222, 44.0), (146.729385, 180.0), (146.919907, 92.0), (146.982635, 184.0), (147.025894, 576.0), (147.055038, 72.0), (147.339981, 216.0), (147.475311, 80.0), (147.511566, 52.0), (147.743729, 116.0), (147.842941, 64.0), (148.039062, 160.0), (148.060822, 136.0), (148.438873, 128.0), (148.904831, 172.0), (149.040863, 152.0), (149.342331, 168.0), 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(1352.408813, 52.0), (1354.649414, 112.0), (1361.184204, 104.0), (1363.263062, 108.0), (1364.784668, 204.0), (1379.936523, 168.0), (1386.050293, 176.0), (1389.149292, 204.0), (1389.453491, 216.0), (1394.911743, 184.0), (1399.204102, 252.0), (1399.68811, 164.0), (1408.944092, 112.0), (1409.325073, 208.0), (1414.238281, 92.0), (1422.018188, 104.0), (1422.108276, 144.0), (1425.450195, 56.0), (1426.87085, 252.0), (1436.67627, 156.0), (1445.886963, 124.0), (1446.106445, 72.0), (1458.211304, 192.0), (1468.344849, 200.0), (1469.244873, 168.0), (1470.771118, 204.0), (1471.939087, 168.0), (1473.03125, 144.0), (1475.002808, 168.0), (1475.522583, 160.0), (1480.756592, 188.0), (1483.009155, 172.0), (1490.729736, 156.0), (1494.466797, 156.0), (1494.966919, 80.0), (1497.823242, 176.0), (1498.02356, 44.0), (1501.92395, 156.0), (1503.443848, 180.0)]"
3432,CCMSLIB00005465288,3420,CC(CCCO)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C,[M + H]+,Q-ToF (LCMS),P,,,395.3155862760905,"[(95.086868, 1375.0), (96.090958, 142.0), (97.066803, 351.0), (97.100647, 102.0), (99.080551, 207.0), (99.896805, 72.0), (105.070381, 1743.0), (106.071083, 70.0), (107.085716, 5713.0), (108.088539, 363.0), (109.064484, 143.0), (109.101448, 3704.0), (110.081406, 71.0), (110.104965, 496.0), (111.079918, 389.0), (113.098053, 316.0), (113.527817, 75.0), (114.097137, 79.0), (116.068108, 92.0), (117.068863, 381.0), (119.085709, 3191.0), (120.088409, 412.0), (121.061859, 103.0), (121.102013, 3463.0), (122.103821, 317.0), (123.080948, 378.0), (123.117538, 1525.0), (124.123833, 151.0), (125.097168, 1233.0), (125.130074, 75.0), (126.100838, 64.0), (127.113586, 296.0), (128.063904, 126.0), (129.071838, 250.0), (131.085327, 2048.0), (132.090103, 332.0), (133.101166, 6216.0), (134.104584, 1137.0), (135.11734, 4975.0), (136.120209, 465.0), (137.074814, 92.0), (137.096451, 637.0), (137.13092, 563.0), (139.112259, 530.0), (140.115829, 150.0), (141.126831, 133.0), (143.085266, 1150.0), (144.091263, 79.0), (145.101074, 10200.0), (146.103958, 1142.0), (147.116959, 9860.0), (148.121582, 1013.0), (149.132629, 2586.0), (150.136826, 395.0), (151.11293, 1834.0), (151.147461, 332.0), (152.113892, 265.0), (153.129761, 178.0), (153.827164, 71.0), (154.125275, 78.0), (155.083176, 233.0), (155.143723, 123.0), (157.101074, 2228.0), (158.108063, 252.0), (159.116226, 10562.0), (160.119446, 1753.0), (161.094391, 113.0), (161.131958, 8773.0), (161.208267, 66.0), (162.137665, 1250.0), (163.11174, 716.0), (163.146408, 2422.0), (164.114212, 111.0), (164.153351, 237.0), (165.127045, 1098.0), (165.162628, 228.0), (166.127838, 153.0), (167.138824, 446.0), (168.153625, 72.0), (169.103699, 193.0), (170.109177, 84.0), (171.116058, 3001.0), (172.119278, 408.0), (173.132248, 5439.0), (174.135727, 477.0), (174.91246, 75.0), (175.116776, 236.0), (175.147308, 3583.0), (176.152786, 546.0), (177.12648, 2718.0), (177.161896, 580.0), (177.314468, 69.0), (178.130173, 329.0), (178.164963, 225.0), (179.142197, 1708.0), (179.179031, 124.0), (180.122925, 80.0), (180.146835, 188.0), (181.157806, 907.0), (182.149292, 67.0), (183.117142, 566.0), (185.131927, 2873.0), (186.135422, 345.0), (186.269684, 69.0), (187.09964, 76.0), (187.147797, 3939.0), (188.150269, 461.0), (189.163467, 2701.0), (190.164978, 429.0), (191.141968, 870.0), (191.177795, 597.0), (192.140717, 155.0), (192.17894, 178.0), (193.159378, 4054.0), (194.161346, 606.0), (195.177292, 596.0), (196.180862, 97.0), (197.132675, 460.0), (198.137894, 319.0), (199.147522, 3690.0), (200.101791, 69.0), (200.151764, 666.0), (201.128967, 131.0), (201.162979, 4496.0), (202.163849, 544.0), (203.142883, 210.0), (203.179062, 1586.0), (204.185349, 244.0), (205.159164, 542.0), (205.196579, 208.0), (206.161743, 327.0), (207.173798, 2587.0), (208.180634, 250.0), (209.189224, 1717.0), (210.17186, 88.0), (210.193054, 99.0), (211.148071, 914.0), (212.153305, 162.0), (213.110428, 90.0), (213.162857, 15514.0), (214.167419, 2649.0), (215.122345, 114.0), (215.179001, 8378.0), (216.183655, 1633.0), (217.130096, 72.0), (217.161438, 994.0), (217.194946, 699.0), (218.157227, 181.0), (218.197983, 161.0), (219.172943, 2638.0), (219.217545, 112.0), (220.176743, 528.0), (221.189835, 2955.0), (222.193497, 632.0), (223.204987, 113.0), (225.163086, 520.0), (226.165802, 168.0), (227.178986, 10102.0), (227.573944, 74.0), (228.18132, 1860.0), (229.194061, 4179.0), (230.202209, 512.0), (231.17308, 16502.0), (232.177872, 3679.0), (233.189453, 18342.0), (233.790466, 90.0), (234.193222, 2952.0), (235.205399, 1736.0), (236.198532, 156.0), (237.214539, 147.0), (239.179855, 614.0), (240.186188, 207.0), (241.158829, 328.0), (241.19487, 7230.0), (242.199936, 1201.0), (243.117752, 70.0), (243.172394, 99.0), (243.206894, 509.0), (244.17836, 163.0), (244.213135, 117.0), (245.189606, 11823.0), (246.192108, 2397.0), (247.205002, 12600.0), (248.20842, 2692.0), (249.214066, 568.0), (251.178345, 98.0), (253.195251, 4076.0), (254.200409, 997.0), (255.210739, 5247.0), (256.210785, 891.0), (257.190765, 386.0), (257.2229, 176.0), (257.256165, 64.0), (259.205017, 5598.0), (260.20697, 943.0), (261.222015, 349.0), (262.22467, 120.0), (263.231781, 84.0), (267.209656, 945.0), (268.212799, 204.0), (269.229828, 264.0), (271.204987, 722.0), (272.207031, 237.0), (273.221466, 3105.0), (274.224182, 699.0), (275.236908, 287.0), (276.214661, 75.0), (277.220795, 107.0), (279.200836, 110.0), (281.223969, 878.0), (282.225739, 408.0), (283.236908, 165.0), (284.240112, 92.0), (285.220886, 920.0), (286.226685, 312.0), (287.234589, 145.0), (289.257507, 91.0), (295.240234, 224.0), (296.251831, 98.0), (297.258179, 475.0), (299.233521, 918.0), (300.240356, 369.0), (301.248138, 128.0), (312.250519, 79.0), (313.255951, 216.0), (315.266052, 120.0), (321.265625, 69.0), (323.271759, 6977.0), (324.275024, 1695.0), (325.274445, 90.0), (337.333313, 68.0), (339.267059, 112.0), (340.26886, 118.0), (341.037811, 69.0), (341.187775, 264.0), (341.28299, 86328.0), (341.578705, 77.0), (341.766602, 64.0), (342.286346, 19938.0), (343.169739, 80.0), (343.233734, 70.0), (343.288666, 2730.0), (344.299408, 311.0), (357.275177, 88.0), (359.095093, 64.0), (359.293243, 104131.0), (359.586975, 77.0), (359.842896, 110.0), (360.136658, 101.0), (360.296844, 23200.0), (361.301666, 3755.0), (362.305298, 260.0), (363.089813, 64.0), (377.316559, 74.0), (1966.297974, 72.0)]"
3456,CCMSLIB00000852697,4847,C1=CC=C2C(=C1)C(=CN2)C3=C(N=CO3)Cl,[M + H]+,Bruker Q-ToF (LCMS),P,,,219.03196697609053,"[(70.716881, 203.0), (71.265739, 214.0), (74.013535, 93.0), (75.005463, 104.0), (75.019882, 279.0), (77.036026, 431.0), (78.068665, 304.0), (78.980217, 113.0), (79.051392, 202.0), (79.990662, 183.0), (80.988976, 245.0), (82.206749, 124.0), (84.63588, 212.0), (88.700165, 124.0), (89.035667, 138.0), (90.046982, 1574.0), (90.569611, 263.0), (91.052666, 436.0), (91.193184, 304.0), (93.049644, 158.0), (93.895493, 185.0), (94.796516, 109.0), (95.048973, 583.0), (95.302849, 77.0), (96.462723, 241.0), (97.008797, 208.0), (99.00634, 341.0), (100.015923, 118.0), (101.039833, 819.0), (102.045639, 7015.0), (103.051651, 1124.0), (103.229668, 184.0), (104.052658, 223.0), (105.044754, 2260.0), (106.035515, 145.0), (109.039665, 124.0), (110.984238, 289.0), (111.183563, 112.0), (113.037834, 312.0), (114.046158, 2199.0), (115.060585, 152.0), (116.047997, 1307.0), (116.946472, 209.0), (117.056953, 21450.0), (118.004906, 150.0), (118.061516, 1923.0), (119.02462, 126.0), (119.048195, 613.0), (119.179955, 108.0), (125.972496, 190.0), (127.046547, 167.0), (127.427254, 124.0), (127.740898, 63.0), (127.81472, 176.0), (127.857918, 55.0), (127.970306, 78.0), (128.048935, 37263.0), (128.165207, 215.0), (129.01506, 219.0), (129.048889, 28824.0), (129.156967, 86.0), (129.189438, 53.0), (130.000671, 203.0), (130.030685, 267.0), (130.063339, 3884.0), (130.178375, 63.0), (130.882355, 80.0), (131.035187, 248.0), (131.069458, 178.0), (131.133713, 92.0), (132.054428, 1143.0), (132.961823, 155.0), (133.059875, 330.0), (135.17746, 67.0), (135.755005, 129.0), (135.952866, 118.0), (136.563538, 209.0), (137.015518, 3314.0), (138.018204, 393.0), (138.695923, 57.0), (138.95018, 112.0), (138.993668, 97.0), (139.010895, 290.0), (139.041168, 138.0), (139.261108, 117.0), (139.400345, 210.0), (140.007553, 141.0), (140.048523, 3843.0), (140.367615, 144.0), (140.993256, 621.0), (141.020386, 144.0), (141.055939, 10165.0), (141.092926, 115.0), (141.786957, 69.0), (141.962006, 93.0), (141.983749, 138.0), (142.036118, 266.0), (142.057922, 1647.0), (143.041199, 174.0), (143.087006, 119.0), (143.983475, 1249.0), (144.014648, 168.0), (144.042786, 3970.0), (144.545837, 119.0), (145.047607, 199.0), (145.118011, 214.0), (145.977585, 315.0), (146.060287, 5377.0), (147.061829, 725.0), (147.372208, 148.0), (148.89563, 56.0), (149.014221, 7115.0), (149.058029, 66.0), (149.168365, 79.0), (150.019302, 218.0), (150.736893, 207.0), (151.014923, 111.0), (151.326904, 81.0), (152.966446, 320.0), (153.043427, 508.0), (154.043777, 151.0), (154.836166, 117.0), (155.059982, 49022.0), (155.272812, 60.0), (155.310928, 67.0), (155.373398, 298.0), (155.470078, 53.0), (155.943069, 125.0), (156.0672, 29133.0), (156.104416, 151.0), (157.033203, 104.0), (157.069412, 1766.0), (157.21759, 143.0), (157.926086, 70.0), (158.06221, 211.0), (158.407303, 98.0), (158.565918, 86.0), (158.95993, 283.0), (159.007889, 3733.0), (159.178879, 54.0), (160.08905, 142.0), (161.048172, 859.0), (161.452621, 57.0), (161.795975, 122.0), (162.013199, 609.0), (162.050278, 126.0), (162.97496, 130.0), (163.017624, 6727.0), (163.203903, 236.0), (163.288055, 81.0), (163.327545, 224.0), (163.632095, 75.0), (163.694, 95.0), (164.025604, 186739.0), (164.130203, 220.0), (164.238754, 110.0), (164.513367, 170.0), (164.562653, 81.0), (164.833969, 172.0), (165.028549, 10108.0), (165.186218, 97.0), (165.31636, 62.0), (165.778091, 57.0), (165.9077, 85.0), (166.02327, 5155.0), (166.054932, 81.0), (166.299179, 135.0), (166.368866, 76.0), (166.400253, 197.0), (166.460938, 98.0), (166.999481, 257.0), (167.025452, 318.0), (168.953323, 127.0), (169.9328, 76.0), (171.051285, 195.0), (173.070374, 690.0), (173.738754, 80.0), (173.839691, 51.0), (173.940475, 85.0), (174.055969, 551.0), (175.021057, 94.0), (175.095261, 141.0), (175.36644, 84.0), (176.027435, 1165.0), (177.013855, 65.0), (179.013489, 126.0), (180.019424, 128.0), (183.057831, 410.0), (184.064713, 955.0), (189.02002, 405.0), (190.028214, 1479.0), (191.036285, 17084.0), (191.160645, 197.0), (192.019119, 468.0), (192.040253, 626.0), (192.909378, 68.0), (192.974609, 83.0), (193.371689, 91.0), (195.009766, 314.0), (197.542084, 94.0), (200.970871, 115.0), (201.018799, 64.0), (201.066605, 579.0), (218.827911, 95.0), (218.915756, 178.0), (219.031555, 33942.0), (219.485931, 95.0), (219.67807, 118.0), (220.039062, 938.0), (237.04274, 82.0), (259.999451, 133.0), (260.119385, 140.0), (263.439392, 97.0), (1148.68335, 63.0), (1239.859375, 140.0), (1240.918823, 245.0), (1261.840576, 156.0), (1483.79126, 149.0), (1507.720459, 123.0), (1645.821655, 218.0), (1680.461914, 132.0), (1685.116455, 162.0), (1715.420288, 135.0), (1757.179688, 143.0), (1777.05127, 249.0), (1787.014038, 68.0), (1799.308838, 165.0), (1862.481201, 135.0), (1923.904053, 129.0), (1952.619873, 251.0)]"
3477,CCMSLIB00000086016,4862,C1=C(C=C(C2=C1NC(=CC2=O)C(=O)O)Cl)Cl,[M + H]+,Unknown (LCMS),P,,,257.971252,"[(45.183701, 112.0), (45.274719, 252.0), (45.802547, 84.0), (45.957577, 124.0), (46.156132, 228.0), (46.806084, 152.0), (46.916439, 136.0), (46.995541, 128.0), (47.115685, 120.0), (47.137547, 152.0), (47.294819, 228.0), (47.54837, 148.0), (47.817741, 40.0), (47.883827, 156.0), (47.99131, 48.0), (48.080971, 220.0), (48.220459, 180.0), (48.680393, 112.0), (49.206711, 156.0), (49.275146, 192.0), (49.498932, 212.0), (49.605412, 152.0), (50.163471, 152.0), (50.404808, 224.0), (50.513668, 192.0), (50.748753, 140.0), (51.291809, 180.0), (51.371662, 136.0), (51.453003, 192.0), (51.500126, 140.0), (51.560131, 232.0), (52.238319, 140.0), (52.354904, 188.0), (52.475941, 204.0), (52.581242, 184.0), (52.870277, 204.0), (53.086288, 176.0), (53.366364, 208.0), (53.53661, 108.0), (53.777161, 240.0), (53.820953, 156.0), (54.057751, 224.0), (54.663792, 60.0), (54.868523, 100.0), (55.002762, 148.0), (55.017521, 124.0), (55.097271, 156.0), (55.19038, 124.0), (55.209602, 160.0), (55.409424, 160.0), (56.075127, 184.0), (56.191437, 156.0), (56.240681, 232.0), (56.406479, 160.0), (56.98193, 156.0), (57.156338, 252.0), (58.223576, 64.0), (58.33297, 212.0), (58.361855, 200.0), (58.409, 156.0), (58.439423, 160.0), (58.896755, 152.0), (59.214886, 144.0), (59.317543, 144.0), (59.70599, 176.0), (60.223831, 116.0), (60.297993, 112.0), (60.719093, 132.0), (61.365967, 196.0), (61.40807, 132.0), (61.973957, 160.0), (62.072704, 112.0), (62.146423, 128.0), (62.386711, 144.0), (62.45882, 168.0), (62.476349, 68.0), (62.865517, 152.0), (63.544319, 176.0), (63.790905, 180.0), (63.846115, 144.0), (64.215599, 144.0), (64.250687, 40.0), (64.34166, 204.0), (64.770218, 204.0), (64.7929, 124.0), (64.89682, 200.0), (64.965782, 160.0), (65.21788, 112.0), (65.351357, 160.0), (65.472076, 168.0), (65.531677, 208.0), (65.641281, 164.0), (65.83815, 124.0), (66.813919, 140.0), (66.934357, 184.0), (67.147835, 256.0), (67.531647, 204.0), (67.570908, 100.0), (68.00843, 212.0), (68.02977, 180.0), (68.440781, 212.0), (68.687981, 180.0), (68.725922, 160.0), (68.75563, 172.0), (68.810097, 56.0), (69.043083, 148.0), (69.249954, 220.0), (69.493637, 184.0), (69.892395, 164.0), (70.30732, 184.0), (70.710083, 112.0), (70.810532, 112.0), (71.150925, 172.0), (72.500305, 196.0), (72.57489, 164.0), (72.637642, 132.0), (72.682907, 176.0), (72.860016, 104.0), (73.292168, 132.0), (73.402962, 120.0), (73.460945, 212.0), (73.556503, 256.0), (73.781998, 152.0), (74.299187, 52.0), (74.338646, 128.0), (74.58596, 84.0), (75.045601, 160.0), (75.071465, 108.0), (75.425392, 92.0), (75.606987, 124.0), (75.830399, 136.0), (76.306023, 188.0), (76.491951, 164.0), (76.743027, 176.0), (76.907005, 188.0), (77.090378, 120.0), (77.251228, 156.0), (77.494576, 208.0), (77.583954, 124.0), (77.610252, 160.0), (78.117798, 148.0), (78.87957, 172.0), (79.338051, 76.0), (79.668129, 116.0), (79.765862, 100.0), (81.706146, 200.0), 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(1436.709229, 172.0), (1437.991943, 116.0), (1440.460938, 192.0), (1440.793335, 56.0), (1443.907471, 56.0), (1451.100952, 120.0), (1452.959106, 144.0), (1453.034912, 248.0), (1454.924561, 192.0), (1459.589478, 60.0), (1464.063965, 192.0), (1466.379883, 144.0), (1471.872437, 164.0), (1473.170776, 152.0), (1481.141235, 124.0), (1483.900024, 36.0), (1492.837524, 208.0), (1495.999634, 140.0)]"
3510,CCMSLIB00000579579,7,CC1=CC2=NNN=C2C=C1,[M + H]+,Orbitrap (LCMS),P,,,134.07127367609053,"[(53.0387, 1290617.25), (77.038597, 6866726.5), (79.054199, 61014684.0), (80.0495, 1199882.875), (89.038498, 1140185.5), (95.049103, 7915908.5), (96.044502, 1454701.125), (105.044701, 2410916.5), (106.065102, 35028536.0), (134.071198, 843967360.0)]"
3552,CCMSLIB00000079898,4922,C1=CC=C(C=C1)C2=CC(=O)OC3=C2C=CC(=C3)OCC(=O)NCCCN4C=CN=C4,[M + H]+,Unknown (LCMS),P,,,404.1586,"[(94.972404, 312.0), (95.008064, 248.0), (95.05983, 1764.0), (95.103149, 96.0), (95.130325, 160.0), (95.157501, 140.0), (95.305115, 180.0), (95.330376, 148.0), (95.354004, 124.0), (95.406174, 172.0), (95.438148, 120.0), (95.470337, 164.0), (95.499512, 140.0), (95.610405, 92.0), (95.627922, 56.0), (95.64933, 160.0), (95.669487, 136.0), (95.694107, 156.0), (95.714264, 184.0), (95.781738, 132.0), (95.861618, 120.0), (95.876915, 240.0), (95.898651, 144.0), (95.998787, 220.0), (96.02343, 180.0), (96.046829, 104.0), (96.065788, 156.0), (96.134628, 144.0), (96.178482, 152.0), (96.216606, 168.0), (96.30838, 164.0), (96.355263, 224.0), (96.371193, 156.0), (96.423653, 64.0), (96.499893, 64.0), (96.535088, 300.0), (96.591805, 72.0), (96.668434, 192.0), (96.705292, 224.0), (96.73465, 168.0), (96.750313, 168.0), (96.799263, 148.0), (96.850182, 64.0), (96.893272, 156.0), (96.956879, 208.0), (96.981453, 200.0), (97.111435, 192.0), (97.13636, 148.0), (97.191292, 196.0), (97.212875, 160.0), (97.249023, 172.0), (97.340469, 180.0), (97.422958, 144.0), (97.538895, 204.0), (97.582146, 180.0), (97.595909, 156.0), (97.619507, 176.0), (97.647041, 168.0), (97.674576, 132.0), (97.749336, 100.0), (97.794601, 152.0), (97.843811, 172.0), (97.893036, 172.0), (97.944237, 168.0), (97.969559, 136.0), (97.991287, 172.0), (98.026985, 156.0), (98.060555, 1068.0), (98.088905, 100.0), (98.112488, 84.0), (98.129478, 96.0), (98.184692, 184.0), (98.220192, 164.0), (98.281349, 124.0), (98.29911, 176.0), (98.31292, 172.0), (98.35437, 152.0), (98.383202, 132.0), (98.449135, 48.0), (98.472832, 188.0), (98.540001, 148.0), (98.555801, 176.0), (98.579514, 136.0), (98.605209, 184.0), (98.650665, 132.0), (98.672417, 164.0), (98.69416, 240.0), (98.723381, 180.0), (98.745575, 88.0), (98.760689, 212.0), (98.774704, 160.0), (98.819977, 144.0), (98.838554, 320.0), (98.866722, 136.0), 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(599.534851, 64.0), (605.108276, 40.0), (605.5, 76.0), (640.368835, 44.0), (666.066467, 96.0), (672.353088, 52.0), (719.042236, 52.0), (720.387817, 92.0), (763.906189, 52.0), (776.61084, 108.0), (778.875488, 40.0), (792.269226, 156.0), (796.611206, 36.0), (797.364136, 124.0), (798.117432, 180.0), (831.470947, 176.0), (846.169434, 172.0), (872.699463, 72.0), (882.759033, 160.0), (883.267639, 172.0), (885.688599, 172.0), (911.533997, 56.0), (912.489685, 188.0), (912.970703, 144.0), (935.162537, 60.0), (943.006042, 168.0), (949.845398, 88.0), (960.70282, 132.0), (963.697083, 44.0), (966.089722, 56.0), (966.510437, 184.0), (973.931152, 212.0), (980.781799, 176.0), (988.64502, 176.0), (1006.100037, 28.0), (1007.97583, 88.0), (1026.422363, 208.0), (1031.440308, 152.0), (1047.359985, 136.0), (1055.427002, 56.0), (1063.557373, 160.0), (1083.282715, 104.0), (1085.917725, 204.0), (1086.448975, 84.0), (1090.921143, 112.0), (1092.755981, 60.0), (1095.916382, 156.0), (1096.186523, 100.0), (1124.584839, 144.0), (1132.842896, 164.0), (1133.593384, 56.0), (1134.330566, 72.0), (1137.69812, 92.0), (1140.754639, 176.0), (1142.90686, 172.0), (1147.405884, 144.0), (1148.930054, 48.0), (1150.975098, 244.0), (1157.764404, 192.0), (1163.426025, 76.0), (1165.110229, 128.0), (1167.611694, 164.0), (1175.056885, 156.0), (1192.560059, 164.0), (1199.250122, 84.0), (1206.297729, 84.0), (1210.86438, 176.0), (1212.575562, 164.0), (1219.849731, 168.0), (1227.724487, 188.0), (1228.11499, 180.0), (1228.81958, 136.0), (1231.039185, 224.0), (1245.853027, 152.0), (1248.137207, 208.0), (1253.204956, 216.0), (1253.832153, 256.0), (1253.994263, 168.0), (1255.940186, 140.0), (1264.262939, 112.0), (1281.126221, 224.0), (1283.741943, 120.0), (1287.345703, 44.0), (1291.776978, 120.0), (1293.279663, 80.0), (1293.702026, 68.0), (1297.957764, 132.0), (1304.476685, 92.0), (1304.749878, 144.0), (1306.425537, 48.0), (1308.231812, 60.0), (1312.345459, 148.0), (1321.431519, 160.0), (1323.443604, 220.0), (1325.623901, 112.0), (1329.177002, 236.0), (1330.272949, 208.0), (1333.338013, 124.0), (1336.283081, 184.0), (1336.770508, 152.0), (1338.073486, 108.0), (1338.561279, 156.0), (1338.830688, 112.0), (1341.009033, 124.0), (1342.22644, 48.0), (1343.23291, 84.0), (1358.97644, 132.0), (1360.576416, 96.0), (1365.698242, 156.0), (1370.136963, 136.0), (1376.229004, 136.0), (1378.038574, 236.0), (1379.701416, 192.0), (1383.651978, 256.0), (1388.616699, 108.0), (1390.783203, 156.0), (1391.339966, 208.0), (1392.349854, 224.0), (1393.515991, 184.0), (1397.173828, 212.0), (1398.275146, 124.0), (1401.454834, 140.0), (1401.849731, 132.0), (1404.459106, 180.0), (1407.070923, 224.0), (1412.286865, 140.0), (1416.433594, 148.0), (1417.812256, 140.0), (1421.816895, 200.0), (1423.51355, 68.0), (1428.804932, 172.0), (1435.237061, 180.0), (1439.885498, 120.0), (1440.550171, 192.0), (1447.583984, 168.0), (1448.447388, 124.0), (1457.460205, 180.0), (1457.999756, 240.0), (1462.289062, 200.0), (1467.751099, 132.0), (1472.283936, 104.0), (1472.52063, 212.0), (1472.726929, 144.0), (1475.240845, 200.0), (1475.485474, 144.0), (1476.632446, 116.0), (1487.006104, 48.0), (1489.824097, 160.0), (1494.944824, 176.0), (1496.168701, 184.0), (1497.269775, 164.0), (1499.63501, 236.0), (1500.259399, 96.0), (1504.324829, 192.0)]"
3601,CCMSLIB00001058648,4962,CC(=CC(=O)OC)OP(=O)(OC)OC,[M + H]+,Orbitrap (LCMS),P,,,225.05225121809053,"[(71.049828, 12241.412109), (94.071548, 6872.30127), (99.043747, 727517.5625), (102.824951, 6513.329102), (107.963875, 6915.741699), (108.786819, 6327.75293), (119.011665, 8710.06543), (127.015862, 4997375.0), (127.549805, 6478.490723), (132.733719, 6872.19873), (146.084122, 6988.0625), (146.132706, 6718.42041), (154.642471, 8866.055664), (193.02681, 419589.78125), (194.954163, 6985.367188), (204.723129, 8779.089844), (225.051361, 7398.228516)]"
3613,CCMSLIB00000577675,4971,CC(C)C(C(=O)N(C)C(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)CCCCC=C,[M + H]+,Unknown (LCMS),P,,,727.5116602840906,"[(63.414101, 156.0), (111.576118, 168.0), (139.107651, 212.0), (156.087448, 168.0), (165.0905, 184.0), (179.121307, 176.0), (197.124802, 176.0), (224.20137, 808.0), (224.251526, 176.0), (225.204269, 204.0), (248.552689, 240.0), (250.316071, 148.0), (251.608749, 144.0), (252.196426, 4012.0), (253.197891, 940.0), (253.994736, 196.0), (254.19986, 164.0), (263.964783, 164.0), (264.171661, 340.0), (265.173126, 140.0), (318.847534, 228.0), (324.164734, 176.0), (337.152893, 148.0), (363.276001, 220.0), (365.279694, 1920.0), (365.426239, 152.0), (366.281036, 548.0), (366.804779, 156.0), (367.282776, 496.0), (371.14386, 168.0), (459.295197, 148.0), (464.358917, 180.0), (514.177002, 140.0), (544.709778, 196.0), (549.400452, 2376.0), (549.873291, 184.0), (550.40509, 580.0), (551.407898, 212.0), (616.781372, 144.0), (684.725037, 140.0), (705.678162, 212.0), (710.487427, 176.0), (711.485535, 416.0), (723.382935, 152.0), (723.473938, 180.0), (727.360291, 152.0), (727.434814, 128.0), (728.461304, 180.0), (729.410767, 156.0), (730.568237, 208.0), (731.267334, 108.0)]"
3693,CCMSLIB00000851901,5030,CC1C(CCC2=CC(=O)C(=C(C)C)CC12C)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,235.16925639609053,"[(70.03685, 238.0), (70.076202, 457.0), (70.46405, 45.0), (70.540741, 100.0), (70.600716, 80.0), (71.046318, 645.0), (71.130974, 107.0), (71.5439, 98.0), (71.643524, 204.0), (71.685806, 141.0), (71.69873, 162.0), (72.052559, 22.0), (72.080025, 266.0), (72.196632, 220.0), (72.676178, 162.0), (72.692039, 121.0), (72.710693, 156.0), (72.739044, 277.0), (73.035782, 108.0), (73.150833, 196.0), (73.239906, 144.0), (73.709404, 126.0), (73.743958, 169.0), (74.019363, 201.0), (74.057106, 62.0), (74.161743, 208.0), (74.229408, 243.0), (75.194611, 89.0), (75.375427, 65.0), (75.398819, 111.0), (75.511528, 200.0), (75.982147, 138.0), (76.081696, 229.0), (76.158287, 200.0), (76.186295, 175.0), (76.374306, 333.0), (76.437881, 281.0), (76.809975, 133.0), (76.877831, 110.0), (76.917259, 91.0), (76.989975, 153.0), (77.037903, 9290.0), (77.684669, 138.0), (77.907616, 127.0), (78.045219, 1185.0), (78.260414, 142.0), (78.353256, 170.0), (78.390022, 84.0), (78.411011, 98.0), (78.759872, 115.0), (79.053452, 44824.0), (79.088211, 91.0), (79.168388, 59.0), (79.359673, 36.0), (79.653137, 190.0), (79.761475, 228.0), (79.782814, 50.0), (79.874619, 101.0), (79.982162, 48.0), (80.059845, 5904.0), (80.104332, 71.0), (80.122963, 199.0), (80.151085, 129.0), (80.244827, 170.0), (80.477707, 236.0), (80.506851, 219.0), (80.526161, 53.0), (80.605309, 28.0), (80.745979, 268.0), (80.773682, 62.0), (80.881271, 123.0), (80.922211, 52.0), (80.939041, 319.0), (80.974213, 24.0), (81.033638, 3021.0), (81.069092, 23461.0), (81.095329, 181.0), (81.115685, 56.0), (81.565002, 157.0), (81.628319, 66.0), (81.702171, 26.0), (81.835289, 70.0), (81.871284, 75.0), (82.037155, 233.0), (82.072624, 1779.0), (82.12204, 88.0), (82.234756, 36.0), (82.412155, 104.0), (82.462593, 213.0), (82.541962, 196.0), (82.755875, 66.0), (82.839783, 346.0), (83.011673, 80.0), (83.048904, 3675.0), (83.084198, 566.0), (83.182236, 103.0), (83.368263, 229.0), (83.542969, 125.0), (83.656113, 250.0), (83.856117, 45.0), (84.036636, 189.0), (84.067337, 158.0), (84.089073, 153.0), (84.279839, 191.0), (84.43853, 47.0), (84.478844, 277.0), (84.741447, 186.0), (84.971764, 67.0), (85.065887, 713.0), (85.100166, 271.0), (85.466614, 195.0), (85.754044, 206.0), (85.856018, 268.0), (86.067726, 103.0), (86.135674, 313.0), (86.174362, 212.0), (86.415245, 130.0), (86.694366, 150.0), (86.793716, 66.0), (86.97612, 85.0), (87.042755, 419.0), (87.326569, 149.0), (87.488579, 161.0), (87.624405, 99.0), (87.809326, 194.0), (87.955399, 278.0), (88.027168, 51.0), (88.043411, 163.0), (88.759026, 60.0), (88.87114, 221.0), (89.035103, 1021.0), (89.7957, 75.0), (89.827721, 193.0), (89.917198, 116.0), (90.04718, 604.0), (90.119133, 65.0), (90.190666, 174.0), (90.313354, 70.0), (90.711838, 43.0), (90.885811, 230.0), (90.918793, 242.0), (90.997032, 155.0), (91.054192, 123327.0), (91.098053, 99.0), (91.116905, 198.0), (91.137444, 37.0), (91.185181, 271.0), (91.459358, 58.0), (91.516907, 161.0), (91.624535, 22.0), (91.680351, 100.0), (91.711693, 47.0), (91.733299, 195.0), (91.78701, 64.0), (92.059616, 9467.0), (92.098457, 24.0), (92.118195, 308.0), (92.22374, 112.0), (92.317474, 81.0), (92.37484, 80.0), (92.39344, 50.0), (92.477013, 84.0), (92.505287, 45.0), (92.605362, 166.0), (92.67086, 112.0), (92.745529, 81.0), (92.836334, 114.0), (92.870293, 97.0), (92.958397, 154.0), (93.030487, 991.0), (93.069763, 68281.0), (93.103859, 392.0), (93.163361, 165.0), (93.258339, 182.0), (93.400375, 156.0), (93.620636, 63.0), (93.752632, 61.0), (93.919197, 72.0), (94.040359, 716.0), (94.074913, 6095.0), (94.099564, 139.0), (94.222336, 130.0), (94.367714, 95.0), (94.478096, 28.0), (94.655449, 370.0), (94.804718, 143.0), (94.839539, 191.0), (94.878647, 93.0), (94.905907, 260.0), (95.018578, 256.0), (95.049118, 23368.0), (95.085449, 178743.0), (95.149231, 312.0), (95.164101, 110.0), (95.194725, 180.0), (95.230423, 23.0), (95.262955, 138.0), (95.313515, 57.0), (95.344269, 39.0), (95.399399, 97.0), (95.585663, 63.0), (95.604584, 28.0), (95.730042, 160.0), (95.755539, 121.0), (96.003036, 246.0), (96.053619, 1709.0), (96.08902, 10760.0), (96.218491, 108.0), (96.357254, 196.0), (96.466766, 179.0), (96.493843, 30.0), (96.587029, 30.0), (96.681015, 34.0), (96.706467, 56.0), (96.727386, 100.0), (96.769623, 70.0), (96.858109, 212.0), (96.875778, 54.0), (97.006561, 158.0), (97.064911, 5529.0), (97.11438, 80.0), (97.306679, 91.0), (97.668648, 48.0), (97.872742, 43.0), (98.015907, 69.0), (98.034752, 48.0), (98.050003, 52.0), (98.06749, 146.0), (98.095444, 64.0), (99.02829, 49.0), (99.043419, 208.0), (99.081322, 116.0), (99.322044, 142.0), (99.437897, 146.0), (99.478287, 258.0), (99.77169, 145.0), (99.860802, 177.0), (99.978767, 193.0), (100.085342, 104.0), (100.146782, 172.0), (100.382942, 92.0), (100.79364, 58.0), (101.019203, 300.0), (101.061752, 92.0), (101.543053, 305.0), (101.987991, 117.0), (102.04718, 975.0), (102.101639, 221.0), (102.587273, 49.0), (103.022003, 69.0), (103.054008, 21526.0), (103.133919, 247.0), (103.422157, 210.0), (103.63002, 238.0), (103.691093, 282.0), (103.860931, 184.0), (103.929359, 108.0), (104.061089, 8011.0), (104.192482, 84.0), (104.252968, 97.0), (104.289482, 178.0), (104.443321, 27.0), (104.554871, 187.0), (104.576744, 45.0), (104.597237, 57.0), (104.883614, 177.0), (104.904739, 229.0), (104.926682, 198.0), (105.001701, 365.0), (105.044502, 58201.0), (105.070053, 139713.0), (105.118378, 145.0), (105.158836, 48.0), (105.203079, 66.0), (105.225189, 86.0), (105.243042, 151.0), (105.275513, 351.0), (105.302238, 56.0), (105.375954, 612.0), (105.500618, 44.0), (105.539856, 408.0), (105.584694, 95.0), (105.604591, 175.0), (105.66433, 161.0), (105.701645, 196.0), (105.754601, 202.0), (106.044762, 2705.0), (106.074165, 14412.0), (106.195976, 68.0), (106.331558, 151.0), (106.465271, 48.0), (106.554108, 22.0), (106.572777, 45.0), (106.644455, 124.0), (106.751686, 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(137.232468, 133.0), (137.441742, 37.0), (138.032944, 128.0), (138.062759, 810.0), (138.100189, 106.0), (138.249863, 219.0), (138.849518, 199.0), (139.037369, 1086.0), (139.079773, 918.0), (139.333298, 99.0), (140.039948, 88.0), (140.167191, 89.0), (140.592804, 75.0), (140.958069, 201.0), (141.02562, 934.0), (141.054825, 66609.0), (141.157501, 109.0), (141.217957, 118.0), (141.37326, 64.0), (141.590042, 84.0), (141.712677, 80.0), (142.022659, 199.0), (142.037354, 242.0), (142.058319, 4362.0), (142.383499, 107.0), (142.90036, 65.0), (142.96669, 100.0), (143.014389, 264.0), (143.052643, 672.0), (143.075058, 135.0), (143.225922, 149.0), (143.415665, 154.0), (143.464432, 51.0), (144.061859, 122.0), (144.491394, 57.0), (145.05011, 3661.0), (145.830429, 322.0), (146.03569, 130.0), (146.588821, 55.0), (147.044296, 359.0), (147.078461, 384.0), (147.700699, 45.0), (148.019669, 125.0), (148.047791, 136.0), (149.02507, 82.0), (149.060501, 5108.0), (149.095291, 683.0), (149.673462, 168.0), (149.780594, 94.0), (149.835571, 48.0), (150.038956, 156.0), (150.065155, 649.0), (150.099701, 321.0), (150.123489, 89.0), (150.587204, 52.0), (150.693802, 105.0), (150.905777, 88.0), (150.99382, 231.0), (151.039536, 78866.0), (151.075745, 36703.0), (151.112488, 108.0), (151.13179, 63.0), (151.155701, 58.0), (151.195816, 54.0), (151.216431, 189.0), (151.320587, 116.0), (151.393875, 179.0), (151.437714, 41.0), (151.525406, 50.0), (151.599976, 90.0), (151.682938, 173.0), (151.712036, 39.0), (151.770035, 151.0), (152.01355, 103.0), (152.043243, 7215.0), (152.0784, 2642.0), (152.123535, 51.0), (152.217987, 123.0), (152.404388, 175.0), (152.61911, 48.0), (152.638916, 84.0), (152.941559, 194.0), (152.970001, 75.0), (153.055176, 3688.0), (153.099701, 315.0), (153.176117, 107.0), (153.286835, 145.0), (154.055557, 292.0), (154.201813, 53.0), (155.027359, 36.0), (155.061493, 196.0), (159.066772, 206.0), (159.352234, 233.0), (159.629532, 153.0), (161.060562, 12882.0), (161.822052, 42.0), (162.064056, 1090.0), (163.033325, 213.0), (163.074982, 287.0), (163.18428, 147.0), (163.41925, 86.0), (163.713379, 132.0), (163.941162, 160.0), (164.041321, 96.0), (164.078629, 91.0), (164.855194, 92.0), (165.055313, 23174.0), (165.09259, 2088.0), (165.11882, 129.0), (165.679794, 39.0), (166.024765, 92.0), (166.056412, 2073.0), (166.094711, 149.0), (166.828369, 56.0), (166.858063, 104.0), (166.915604, 137.0), (167.070984, 71924.0), (167.1306, 258.0), (167.467621, 108.0), (167.623428, 132.0), (168.02803, 76.0), (168.073639, 6341.0), (168.856354, 58.0), (169.049149, 1246.0), (169.085739, 1382.0), (169.261658, 155.0), (169.326721, 124.0), (169.45433, 45.0), (170.062088, 204.0), (170.09227, 150.0), (171.056671, 130.0), (171.684158, 176.0), (172.948822, 45.0), (173.009918, 36.0), (173.15329, 157.0), (175.650467, 122.0), (176.084717, 83.0), (176.688156, 65.0), (177.058426, 351.0), (177.681412, 95.0), (177.708649, 152.0), (177.931503, 106.0), (178.005035, 90.0), (178.069077, 165.0), (178.170029, 80.0), (178.403046, 85.0), (178.853058, 103.0), (178.886551, 107.0), (178.908524, 81.0), (179.070892, 125122.0), (179.143784, 168.0), (179.176407, 82.0), (179.315994, 60.0), (179.412704, 65.0), (179.447723, 84.0), (179.537399, 72.0), (179.724457, 81.0), (180.074478, 10453.0), (180.115982, 180.0), (180.162811, 37.0), (180.23053, 75.0), (180.48143, 86.0), (180.770676, 55.0), (181.083206, 649.0), (181.465332, 91.0), (181.492004, 150.0), (181.512024, 150.0), (182.219315, 40.0), (182.911819, 75.0), (183.066223, 1193.0), (183.102097, 336.0), (186.421707, 217.0), (189.028183, 210.0), (189.242371, 68.0), (191.072067, 97.0), (192.579376, 55.0), (192.649811, 40.0), (192.924683, 51.0), (193.008041, 75.0), (193.086746, 31490.0), (193.194687, 104.0), (193.621185, 198.0), (194.037598, 223.0), (194.090973, 2521.0), (195.090652, 128.0), (196.33844, 46.0), (196.511581, 51.0), (196.911224, 154.0), (197.081573, 20179.0), (198.084579, 1443.0), (202.806915, 183.0), (203.071213, 129.0), (204.584976, 81.0), (204.965378, 359.0), (205.962128, 66.0), (209.006668, 51.0), (210.786591, 72.0), (210.948181, 71.0), (210.971527, 194.0), (211.01741, 213.0), (211.097244, 65390.0), (211.291916, 99.0), (211.528671, 72.0), (211.797241, 61.0), (212.100327, 5970.0), (212.147675, 148.0), (212.31752, 169.0), (212.955505, 195.0), (213.124496, 200.0), (213.449295, 126.0), (213.609726, 114.0), (213.869263, 136.0), (228.89212, 105.0), (229.063034, 595.0), (229.107208, 10321.0), (230.112396, 1074.0), (237.630615, 57.0), (341.122803, 117.0), (349.74292, 53.0), (373.098907, 110.0), (373.146301, 80.0), (414.238342, 174.0), (530.562683, 44.0), (587.090332, 38.0), (759.388672, 130.0), (1104.231323, 223.0), (1283.942871, 154.0), (1351.213379, 211.0), (1380.760254, 190.0), (1382.474854, 247.0), (1385.720947, 120.0), (1457.110718, 145.0), (1566.52356, 175.0), (1567.828613, 134.0), (1600.61438, 167.0), (1617.285156, 155.0), (1646.673584, 261.0), (1650.179321, 218.0), (1659.928467, 85.0), (1668.52832, 126.0), (1731.984253, 135.0), (1735.868896, 261.0), (1739.898926, 141.0), (1761.939575, 241.0), (1764.438965, 190.0), (1770.941284, 200.0), (1772.378906, 226.0), (1773.533691, 183.0), (1778.910034, 152.0), (1798.562378, 150.0), (1804.334595, 164.0), (1807.591431, 108.0), (1828.390137, 98.0), (1836.164307, 287.0), (1839.91394, 211.0), (1844.660156, 213.0), (1860.317383, 168.0), (1863.949585, 137.0), (1876.762207, 144.0), (1885.216187, 306.0), (1886.183472, 217.0), (1889.534302, 91.0), (1900.408203, 134.0), (1906.853516, 244.0), (1910.248535, 163.0), (1911.356689, 169.0), (1947.612549, 153.0), (1954.438721, 219.0), (1956.424561, 168.0), (1957.199341, 200.0), (1977.906128, 221.0), (1983.299561, 190.0), (1994.005859, 80.0), (1994.538574, 165.0), (2000.439819, 163.0)]"
3753,CCMSLIB00003139514,5069,CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC,[M + H]+,Unknown (LCMS),P,,,319.2631567800905,"[(90.031807, 51.681374), (91.053833, 301.532227), (93.069611, 1294.251465), (95.085274, 2193.062988), (97.064598, 241.85762), (97.101028, 360.18335), (99.080032, 107.208488), (101.059753, 216.207214), (105.069756, 760.915405), (107.085342, 1605.539795), (108.29789, 59.532597), (109.064445, 97.57795), (109.101067, 1692.958984), (111.080093, 181.551544), (111.117607, 110.395325), (115.075325, 468.543549), (117.069908, 269.483734), (119.085411, 1589.491211), (121.065277, 190.792435), (121.101166, 5361.319336), (123.08033, 246.477692), (123.116776, 1273.507446), (124.939102, 65.392189), (125.095917, 215.329117), (129.069565, 79.224922), (129.091156, 149.845337), (131.085464, 866.181946), (133.101181, 1722.82959), (135.080444, 1010.159485), (135.116852, 2858.104004), (137.096008, 491.470123), (137.132477, 1413.660889), (138.135101, 47.288074), (141.090805, 182.363602), (143.085434, 227.450882), (145.101364, 727.190857), (147.063843, 53.365543), (147.080826, 329.870483), (147.116928, 2075.373535), (147.909134, 51.348709), (149.096207, 1660.141235), (149.132599, 2055.386719), (151.111649, 409.407654), (151.148163, 1020.205139), (153.091278, 270.492004), (153.127914, 140.606888), (155.107147, 179.77565), (157.101303, 530.606995), (159.117004, 613.178223), (161.096252, 1102.571289), (161.132584, 1925.199097), (163.11174, 921.507385), (163.148209, 2870.93042), (163.663483, 50.428337), (165.127213, 322.173737), (165.163803, 331.804108), (167.106628, 615.303345), (167.143356, 159.429291), (169.122253, 132.556152), (171.116882, 1663.544067), (173.132538, 500.2854), (174.237396, 70.554672), (175.111832, 1933.528931), (175.148209, 1592.227295), (177.127792, 422.47049), (177.163773, 3657.881348), (179.10675, 211.736053), (179.142838, 121.466965), (181.122528, 764.629761), (183.138809, 130.343277), (183.810806, 53.178844), (185.132553, 1563.981445), (187.148102, 675.300171), (189.12735, 2185.859863), (189.16394, 1747.265991), (191.143433, 380.422852), (191.179504, 3099.543945), (193.122498, 999.747498), (193.157654, 156.346558), (195.137711, 468.995544), (199.148102, 801.939087), (201.163956, 421.090759), (203.143188, 2288.30127), (203.179413, 4838.525879), (205.158737, 661.498291), (205.19516, 1830.025146), (207.138153, 1726.928345), (207.173355, 132.975708), (209.153961, 297.075623), (213.16391, 384.720551), (215.177856, 140.360458), (217.158783, 930.470459), (217.195389, 158.000153), (219.174911, 260.017517), (219.210464, 89.355499), (221.153564, 2858.878174), (221.191544, 316.42511), (223.169479, 537.564575), (227.179382, 261.871765), (231.174332, 359.203369), (231.554413, 58.838776), (235.169281, 4859.818848), (237.185028, 1058.276978), (238.727829, 83.075798), (241.194778, 412.229309), (243.210754, 618.055725), (245.190186, 349.783569), (245.226349, 6470.651855), (249.184967, 2852.942627), (251.20108, 244.578232), (259.20575, 1473.459473), (259.241974, 2503.700684), (263.200653, 1234.214111), (267.991119, 63.824806), (269.226501, 6094.554199), (273.619781, 68.83049), (277.216858, 365.27124), (287.236847, 11443.652344), (300.557404, 52.943253), (301.252655, 151.550064), (301.291199, 125.303123), (318.241394, 215.315567), (318.276367, 541.063965), (318.963226, 131.266052), (318.978912, 134.446274), (319.100342, 253.467209), (319.117432, 312.131287), (319.135468, 187.525833), (319.151428, 320.119263), (319.170624, 285.368896), (319.18573, 427.754395), (319.205414, 252.270203), (319.263123, 54786.890625), (319.321136, 381.139099), (319.34259, 295.787872), (319.358215, 408.725159), (319.376678, 280.293945), (319.392975, 309.272064), (319.411407, 211.961395), (319.427277, 266.500519), (319.602295, 93.738655), (319.616699, 134.938202)]"
3767,CCMSLIB00000085112,5080,C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=CC=C3,[M + H]+,Unknown (LCMS),P,,,290.0942328840905,"[(45.010593, 100.0), (45.215141, 132.0), (45.314236, 52.0), (45.332996, 48.0), (45.358463, 180.0), (45.5853, 120.0), (45.612183, 160.0), (45.726517, 140.0), (45.750748, 184.0), (45.805965, 164.0), (45.921894, 216.0), (46.143372, 124.0), (46.188, 160.0), (46.265141, 124.0), (46.28545, 140.0), (46.550545, 228.0), (46.986839, 240.0), (47.016861, 188.0), (47.053566, 176.0), (47.081032, 216.0), (47.149342, 176.0), (47.161644, 144.0), (47.240959, 168.0), (47.287487, 156.0), (47.439541, 100.0), (47.839325, 128.0), (47.951805, 184.0), (48.014328, 268.0), (48.142681, 140.0), (48.465012, 156.0), (48.488571, 140.0), (48.60368, 108.0), (48.684196, 80.0), (49.103127, 92.0), (49.186852, 220.0), (49.327946, 184.0), (49.51405, 132.0), (49.783329, 144.0), (49.845966, 204.0), (49.950596, 200.0), (50.016735, 120.0), (50.085735, 176.0), (50.177341, 164.0), (50.380581, 148.0), (50.466797, 248.0), (50.490837, 44.0), (50.664955, 176.0), (50.86208, 188.0), (50.931763, 112.0), (50.967178, 140.0), (50.997608, 244.0), (51.238953, 176.0), (51.307365, 212.0), (51.36441, 116.0), (51.739151, 260.0), (51.793262, 188.0), (52.009789, 148.0), (52.195129, 184.0), (52.21814, 144.0), (52.269936, 132.0), (52.596722, 164.0), (52.651978, 120.0), (52.719883, 92.0), (52.73, 156.0), (52.9282, 172.0), (53.14999, 72.0), (53.322811, 176.0), (53.380966, 180.0), (53.444973, 72.0), (53.867794, 148.0), (53.894093, 108.0), (53.905785, 96.0), (54.100323, 208.0), (54.186737, 176.0), (54.386185, 124.0), (54.521317, 196.0), (54.606594, 124.0), (54.677216, 120.0), (54.901161, 104.0), (54.988209, 164.0), (55.263088, 140.0), (55.408192, 144.0), (55.586128, 144.0), (55.606907, 152.0), (55.641048, 140.0), (55.948811, 64.0), (56.009869, 160.0), (56.044136, 244.0), (56.15744, 136.0), (56.448681, 184.0), (56.51899, 184.0), (56.580357, 160.0), (56.82296, 204.0), (56.940258, 208.0), (56.974808, 124.0), (57.037926, 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3769,CCMSLIB00000847409,5082,CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,405.1907796880905,"[(77.04026, 172.0), (78.024963, 253.0), (78.04541, 239.0), (78.911102, 178.0), (79.054611, 533.0), (82.040825, 180.0), (85.025589, 164.0), (86.253731, 82.0), (91.054916, 627.0), (92.057335, 175.0), (93.034981, 263.0), (94.039078, 228.0), (95.048737, 2473.0), (103.053642, 935.0), (104.056252, 151.0), (105.043495, 1225.0), (105.06881, 541.0), (106.044533, 133.0), (107.050072, 4461.0), (107.136795, 109.0), (108.020218, 121.0), (108.054596, 499.0), (109.158516, 99.0), (109.269409, 199.0), (110.03669, 193.0), (111.084579, 181.0), (115.055443, 542.0), (119.058861, 199.0), (120.057632, 81.0), (121.066193, 731.0), (122.035583, 343.0), (123.008682, 164.0), (123.042969, 2596.0), (124.050064, 1186.0), (125.022583, 144.0), (125.060326, 318.0), (125.292915, 108.0), (126.246559, 168.0), (128.06076, 429.0), (128.329697, 103.0), (129.069519, 564.0), (130.045502, 166.0), (130.075882, 703.0), (131.083405, 244.0), (133.028214, 135.0), (133.062241, 172.0), (133.916046, 127.0), (134.038437, 650.0), (135.043121, 412.0), (135.08287, 1708.0), (136.848099, 137.0), (137.059448, 1683.0), (137.37854, 174.0), (139.037506, 208.0), (140.046295, 1949.0), (141.052765, 269.0), (143.003494, 131.0), (143.084747, 2214.0), (144.087967, 296.0), (144.726654, 219.0), (145.066132, 337.0), (145.101151, 1747.0), (146.068497, 320.0), (147.051895, 396.0), (147.07814, 335.0), (148.053162, 441.0), (149.200989, 219.0), (150.06752, 190.0), (151.014969, 195.0), (151.037506, 997.0), (151.075531, 781.0), (152.044861, 907.0), (153.054062, 624.0), (154.067947, 647.0), (155.071884, 2572.0), (156.076797, 213.0), (157.070908, 140.0), (158.073868, 3774.0), (159.080261, 206.0), (161.053574, 145.0), (161.091599, 175.0), (163.075272, 2069.0), (163.109467, 639.0), (164.113876, 144.0), (164.279831, 278.0), (165.052673, 180.0), (166.030838, 276.0), (166.062042, 1430.0), (166.529633, 157.0), (166.794998, 86.0), (167.071091, 24828.0), (167.464279, 124.0), (167.935501, 282.0), (168.043381, 181.0), (168.072327, 1282.0), (168.837555, 109.0), (169.067032, 152.0), (169.28418, 86.0), (171.038925, 175.0), (171.081436, 541.0), (172.087585, 140.0), (173.096207, 7209.0), (174.099197, 850.0), (175.073151, 316.0), (175.264282, 118.0), (176.072388, 140.0), (177.053772, 217.0), (177.090637, 337.0), (179.071533, 276.0), (180.081757, 394.0), (181.049332, 4195.0), (181.085953, 5145.0), (181.642563, 108.0), (182.054306, 1172.0), (183.064529, 2198.0), (183.091675, 494.0), (183.738358, 186.0), (185.022705, 187.0), (186.067047, 768.0), (187.080307, 220.0), (189.053131, 170.0), (189.09317, 400.0), (191.110535, 411.0), (192.08017, 80.0), (193.085526, 154.0), (193.133133, 140.0), (194.535812, 119.0), (195.101868, 5767.0), (199.087128, 165.0), (200.078964, 163.0), (201.038635, 139.0), (201.092041, 9366.0), (202.093277, 1447.0), (203.067657, 313.0), (204.078125, 315.0), (205.051849, 129.0), (205.083328, 185.0), (206.096527, 178.0), (207.095825, 154.0), (208.069717, 201.0), (208.95372, 109.0), (210.606277, 110.0), (211.095642, 571.0), (218.056, 181.0), (218.095215, 256.0), (219.07312, 227.0), (219.102737, 2740.0), (220.101379, 625.0), (220.7258, 81.0), (223.13327, 712.0), (224.861572, 213.0), (233.116913, 4799.0), (233.22081, 290.0), (234.070435, 279.0), (234.12442, 540.0), (235.115448, 217.0), (249.0896, 306.0), (251.129501, 8224.0), (251.940643, 142.0), (252.09581, 156.0), (252.129547, 319.0), (255.066559, 167.0), (255.098679, 157.0), (266.059967, 117.0), (277.11734, 117.0), (280.111206, 148.0), (282.117828, 175.0), (283.063934, 157.0), (284.097534, 192.0), (290.110992, 213.0), (293.094513, 127.0), (294.096466, 214.0), (295.132477, 472.0), (299.089752, 212.0), (300.09848, 139.0), (300.186676, 75.0), (301.079712, 305.0), (302.08374, 161.0), (305.119507, 106.0), (316.099792, 524.0), (317.10498, 254.0), (319.113708, 302.0), (321.112366, 82.0), (323.139526, 293.0), (325.116394, 130.0), (325.95929, 89.0), (327.137451, 159.0), (328.191132, 322.0), (340.137939, 201.0), (344.1185, 137.0), (355.155853, 1175.0), (356.165863, 166.0), (364.152649, 77.0), (387.181396, 1429.0), (388.08432, 313.0), (405.190247, 292.0), (406.204681, 213.0), (415.234802, 365.0)]"
3794,CCMSLIB00000084868,5102,CC(CC1=CNC2=C1C=C(C=C2)OCC3=CC=CS3)N,[M + H]+,Q-ToF (LCMS),P,,,287.1212606480905,"[(44.968456, 116.0), (45.020523, 216.0), (45.085983, 176.0), (45.09935, 240.0), (45.218391, 188.0), (45.230438, 204.0), (45.275959, 156.0), (45.294189, 100.0), (45.313465, 80.0), (45.334908, 192.0), (45.35099, 180.0), (45.361713, 224.0), (45.388527, 176.0), (45.419373, 164.0), (45.464993, 160.0), (45.483784, 136.0), (45.495403, 152.0), (45.511974, 212.0), (45.553612, 184.0), (45.678204, 216.0), (45.787655, 144.0), (45.852077, 216.0), (45.88063, 160.0), (45.90625, 180.0), (45.93071, 148.0), (45.954811, 188.0), (45.987198, 80.0), (46.026348, 104.0), (46.041203, 168.0), (46.149307, 272.0), (46.176098, 164.0), (46.219646, 216.0), (46.328655, 164.0), (46.372677, 148.0), (46.387589, 84.0), (46.398434, 144.0), (46.471672, 148.0), (46.487953, 136.0), (46.526089, 168.0), (46.544968, 212.0), (46.577564, 204.0), (46.614246, 176.0), (46.660461, 156.0), (46.731186, 232.0), (46.772785, 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176.0), (1497.272949, 224.0), (1497.927612, 84.0), (1499.195435, 220.0), (1499.307495, 124.0), (1499.414673, 148.0), (1499.657104, 188.0), (1499.80127, 172.0), (1500.154541, 116.0), (1500.609375, 188.0), (1500.848389, 48.0), (1500.971802, 356.0), (1501.193237, 168.0), (1501.573364, 144.0), (1501.865479, 192.0), (1502.090088, 140.0), (1502.282959, 316.0), (1502.529785, 172.0), (1502.853882, 108.0), (1503.031372, 152.0), (1503.988281, 136.0), (1504.212158, 136.0), (1504.46814, 148.0), (1504.644409, 80.0), (1504.737061, 160.0), (1505.084473, 124.0)]"
3808,CCMSLIB00000479708,5113,C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O,[M + H]+,Orbitrap (LCMS),P,,,343.12348797609053,"[(50.56126, 6333.373535), (53.039639, 5587.477539), (55.018715, 21503.71875), (57.036194, 116228.15625), (61.030155, 1176727.0), (69.035164, 172958.140625), (70.286804, 5201.632324), (71.050659, 28172.210938), (73.026939, 591522.125), (74.098175, 5956.952637), (77.874771, 11851.849609), (79.022957, 26552.125), (81.035614, 50995.296875), (85.03093, 5497501.0), (86.034035, 35533.824219), (87.046295, 55534.363281), (89.651665, 6276.000977), (91.042206, 4258401.5), (92.044899, 6261.212402), (95.5336, 10545.355469), (97.03035, 1893976.875), (99.047432, 183569.421875), (101.026573, 13350.0), (103.042496, 216012.34375), (109.032578, 197025.484375), (115.04351, 210064.4375), (117.059067, 92097.765625), (125.717033, 5941.842285), (127.045013, 2956719.25), (128.046387, 26558.943359), (133.129349, 5927.748535), (134.031738, 5207.415527), (134.961182, 6972.075195), (139.027588, 8801.726562), (144.071594, 9251.646484), (145.057236, 5308458.5), (146.059113, 36826.074219), (150.958038, 18637.117188), (152.954178, 13486.806641), (162.083221, 30785.908203), (163.069717, 4498108.5), (164.071167, 43314.65625), (179.037872, 48515.90625), (180.093933, 10110.348633), (181.025192, 59227.171875), (195.0952, 12626.842773), (197.091202, 8755.922852), (198.963867, 9687.125), (204.099609, 14163.792969), (208.895233, 9008.362305), (219.227676, 5523.801758), (226.908539, 24265.242188), (236.891968, 9498.461914), (240.248871, 32965.644531), (247.398788, 5957.017578), (270.906525, 15452.996094), (282.292358, 6299.641602), (289.110168, 5707.461914), (291.868042, 5909.463867), (307.148193, 9342.305664), (315.169159, 8411.435547), (325.140869, 48140.804688), (343.208954, 211223.90625), (361.056824, 8836.618164)]"
3819,CCMSLIB00000579741,5120,CCNC1=NC(=NC(=N1)Cl)NC(C)C,[M + H]+,Orbitrap (LCMS),P,,,216.1010495800905,"[(68.024399, 11805981.0), (71.060402, 6836907.5), (79.005798, 33245324.0), (85.075996, 570020.375), (90.010498, 1053459.125), (96.055603, 46307948.0), (104.000999, 31487088.0), (110.046097, 2853105.0), (132.032303, 33132084.0), (138.077393, 8614302.0), (138.102493, 5622783.5), (146.022797, 24338736.0), (146.047897, 4428901.0), (174.054092, 256281744.0), (180.125, 907404.5), (188.069794, 1498255.75), (216.101105, 415581920.0)]"
3833,CCMSLIB00000846441,3745,CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC4C(C(C(C(O4)COC5C(C(CO5)(CO)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,599.1970468400905,"[(71.045944, 258.0), (85.028008, 1732.0), (85.058983, 377.0), (87.044151, 145.0), (87.378197, 139.0), (89.032509, 181.0), (97.025558, 176.0), (98.065948, 152.0), (101.022202, 188.0), (109.029373, 119.0), (115.03997, 207.0), (119.048706, 193.0), (125.023216, 171.0), (125.399483, 292.0), (127.039307, 576.0), (127.074226, 218.0), (143.84938, 196.0), (144.412247, 117.0), (145.028778, 114.0), (145.047638, 163.0), (147.044708, 1151.0), (151.037216, 143.0), (152.980438, 151.0), (153.017639, 1316.0), (159.042969, 1408.0), (161.060486, 411.0), (163.035751, 161.0), (163.641068, 154.0), (169.521606, 213.0), (171.02301, 265.0), (175.043213, 146.0), (176.982056, 212.0), (181.15007, 251.0), (187.037415, 284.0), (187.081024, 195.0), (189.056427, 236.0), (189.090378, 182.0), (191.062485, 124.0), (199.419189, 262.0), (200.31897, 99.0), (201.017868, 3650.0), (201.126053, 185.0), (201.166855, 149.0), (202.02327, 3659.0), (202.861725, 128.0), (202.901245, 227.0), (203.032608, 21782.0), (204.000168, 272.0), (204.035522, 3731.0), (207.063446, 218.0), (211.083176, 362.0), (215.036041, 1556.0), (216.035858, 133.0), (217.087006, 133.0), (225.652756, 409.0), (227.033768, 167.0), (227.095734, 172.0), (233.07933, 183.0), (243.388733, 148.0), (244.031769, 215.0), (244.068512, 119.0), (246.051559, 263.0), (247.097931, 163.0), (249.075912, 112.0), (267.131805, 121.0), (269.077515, 246.0), (273.007477, 164.0), (273.0755, 3998.0), (274.084503, 550.0), (275.077881, 281.0), (275.950562, 167.0), (284.957977, 96.0), (285.647705, 168.0), (286.262299, 178.0), (286.983215, 114.0), (287.089264, 10393.0), (288.090881, 1317.0), (288.57724, 109.0), (289.093842, 148.0), (289.860291, 90.0), (290.164825, 97.0), (302.401825, 118.0), (304.051636, 212.0), (304.466431, 103.0), (304.966614, 149.0), (305.009125, 380.0), (305.101837, 49315.0), (305.63736, 104.0), (306.104858, 5157.0), (307.105225, 358.0), (307.821411, 103.0), (311.116943, 129.0), (318.216431, 177.0), (323.060028, 100.0), (329.099701, 288.0), (329.147644, 190.0), (339.091614, 192.0), (347.110291, 569.0), (356.097046, 104.0), (368.16687, 121.0), (389.123871, 209.0), (435.136749, 264.0), (467.15329, 275.0), (598.27594, 196.0), (912.818604, 141.0), (1786.109741, 245.0), (1898.103882, 291.0)]"
3844,CCMSLIB00000577629,5137,CC(C)CC1C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)NC(C(=O)N1)C(C)C)C(C)C)CC(C)C)C)C(C)C)C(C)C,[M + H]+,Unknown (LCMS),P,,,639.4327412680906,"[(69.578178, 376.0), (86.097519, 348.0), (98.055099, 380.0), (101.06189, 260.0), (112.076408, 772.0), (112.115669, 540.0), (114.088303, 468.0), (121.087074, 348.0), (126.094742, 328.0), (126.121498, 432.0), (129.05159, 276.0), (132.099533, 320.0), (140.14386, 21032.0), (141.116425, 324.0), (141.145081, 2440.0), (154.121674, 1452.0), (154.159958, 9860.0), (155.119904, 276.0), (155.16185, 1248.0), (156.154266, 280.0), (158.159882, 292.0), (159.151596, 596.0), (168.138229, 2680.0), (170.501724, 372.0), (172.134888, 5068.0), (173.134689, 560.0), (182.11879, 1244.0), (182.15387, 800.0), (183.159607, 504.0), (184.135971, 644.0), (185.165863, 952.0), (186.150131, 9300.0), (187.155014, 1880.0), (196.128098, 1336.0), (199.181396, 632.0), (200.126114, 2216.0), (200.165619, 1824.0), (201.111649, 504.0), (201.133698, 712.0), (201.165527, 556.0), (202.146011, 420.0), (211.145172, 1316.0), (212.128281, 404.0), (213.142609, 544.0), (213.161591, 836.0), (214.144745, 18952.0), (214.476608, 388.0), (215.146393, 2096.0), (216.138458, 420.0), (225.161652, 1152.0), (226.145432, 1548.0), (227.125839, 388.0), (227.177429, 676.0), (228.163589, 1220.0), (229.158875, 492.0), (231.169922, 1504.0), (239.139999, 596.0), (240.195129, 1244.0), (241.203384, 636.0), (242.148666, 272.0), (245.184982, 616.0), (246.178955, 576.0), (253.14299, 504.0), (253.226227, 268.0), (254.210098, 1308.0), (263.211029, 324.0), (267.204559, 520.0), (268.187805, 2612.0), (269.194214, 1148.0), (270.197113, 300.0), (271.232513, 700.0), (281.221375, 584.0), (282.205994, 2628.0), (283.184387, 476.0), (283.208771, 1040.0), (285.218201, 11380.0), (286.218414, 2040.0), (287.197296, 468.0), (287.222351, 892.0), (288.112091, 276.0), (295.209656, 912.0), (296.182526, 324.0), (299.233643, 12380.0), (300.235199, 1648.0), (301.232727, 1032.0), (309.220673, 312.0), (310.206055, 280.0), (311.217316, 284.0), (312.237488, 400.0), (313.2164, 3048.0), (314.212463, 1532.0), (315.188995, 296.0), (327.228729, 3472.0), (328.234619, 804.0), (329.19754, 340.0), (329.26535, 252.0), (330.557709, 512.0), (338.945709, 252.0), (339.257874, 1648.0), (340.269501, 1232.0), (341.250885, 280.0), (353.278656, 10336.0), (354.287842, 3512.0), (355.286652, 580.0), (367.25824, 1908.0), (368.256653, 1144.0), (381.277893, 7740.0), (382.279907, 1424.0), (383.287384, 348.0), (385.26358, 804.0), (395.25415, 384.0), (396.266663, 360.0), (398.305267, 2120.0), (399.269196, 664.0), (400.272583, 296.0), (409.277588, 564.0), (410.272064, 460.0), (412.325836, 564.0), (413.279205, 744.0), (414.276123, 340.0), (426.254547, 400.0), (426.296295, 600.0), (427.267426, 888.0), (427.301331, 1568.0), (428.289215, 288.0), (440.31369, 1172.0), (444.304993, 1444.0), (445.310547, 528.0), (446.320618, 448.0), (452.263611, 412.0), (458.296631, 720.0), (458.324646, 932.0), (459.331055, 396.0), (462.312225, 412.0), (480.310364, 620.0), (480.345367, 632.0), (481.337585, 412.0), (494.317474, 256.0), (494.366394, 584.0), (498.359619, 3552.0), (499.355591, 1256.0), (500.351318, 320.0), (508.345886, 848.0), (509.318115, 452.0), (512.378296, 856.0), (513.366211, 404.0), (520.217163, 352.0), (526.352722, 17844.0), (527.244263, 316.0), (527.354553, 4692.0), (528.298767, 500.0), (528.315186, 568.0), (528.361816, 616.0), (529.322693, 508.0), (529.362976, 360.0), (529.912354, 372.0), (539.374695, 392.0), (540.360107, 264.0), (555.3573, 444.0), (602.31366, 268.0), (610.876465, 484.0), (611.175903, 340.0), (611.438904, 24932.0), (611.579224, 292.0), (612.013184, 284.0), (612.167175, 280.0), (612.441528, 9472.0), (613.44751, 3024.0), (614.443481, 276.0), (621.423767, 772.0), (622.41748, 724.0), (631.176758, 320.0), (636.700562, 296.0), (636.79541, 260.0), (637.288757, 316.0), (637.642334, 312.0), (638.433228, 260.0), (639.050964, 340.0), (639.145569, 304.0), (639.2005, 424.0), (639.277771, 856.0), (639.436462, 93548.0), (639.544739, 276.0), (639.753479, 296.0), (639.854431, 660.0), (640.08429, 568.0), (640.231445, 380.0), (640.270691, 528.0), (640.439514, 31908.0), (641.076599, 508.0), (641.44043, 8364.0), (641.567322, 280.0), (641.894287, 268.0), (642.112488, 412.0), (642.440918, 1044.0), (643.519958, 320.0), (643.748718, 416.0), (644.135193, 292.0), (644.525146, 264.0)]"
3849,CCMSLIB00000849008,5140,CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(CC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)O)O)O)C)O)C)C(CC(=C(C)C)C)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,949.5002712840906,"[(70.131104, 141.0), (71.017677, 257.0), (71.049759, 329.0), (73.023911, 433.0), (73.666977, 117.0), (75.419426, 270.0), (77.145355, 242.0), (78.445053, 134.0), (81.03212, 650.0), (81.069115, 1828.0), (82.035446, 169.0), (83.047043, 243.0), (83.084587, 7948.0), (84.08754, 618.0), (84.780266, 159.0), (85.027542, 9539.0), (85.101715, 353.0), (85.237579, 176.0), (86.029167, 316.0), (87.043617, 1459.0), (91.037781, 758.0), (92.053658, 142.0), (93.070107, 1002.0), (93.0979, 146.0), (93.392113, 329.0), (94.978951, 198.0), (95.049606, 1232.0), (95.085121, 10773.0), (95.195808, 132.0), (96.079147, 649.0), (96.613762, 98.0), (97.009438, 481.0), (97.028587, 3131.0), (97.066856, 381.0), (97.100647, 4598.0), (98.033699, 153.0), (98.072479, 128.0), (98.103188, 200.0), (99.080856, 187.0), (100.393959, 241.0), (101.023384, 640.0), (101.751801, 148.0), (103.038147, 743.0), (104.03952, 160.0), (105.070396, 1485.0), (105.487366, 189.0), (105.650093, 224.0), (107.024117, 236.0), (107.060677, 168.0), (107.084679, 2753.0), (107.41732, 222.0), (107.550041, 321.0), (108.087234, 204.0), (108.428627, 146.0), (109.028061, 1567.0), (109.064865, 448.0), (109.101128, 5762.0), (109.395996, 147.0), (109.452553, 144.0), (110.03302, 159.0), (110.069862, 91.0), (110.099037, 711.0), (111.023163, 273.0), (111.043182, 141.0), (111.078964, 3406.0), (111.11747, 1765.0), (113.021942, 130.0), (113.060387, 395.0), (113.095985, 7871.0), (114.079704, 163.0), (114.09761, 420.0), (114.409119, 211.0), (114.451492, 209.0), (115.037201, 977.0), (115.104042, 392.0), (115.361893, 187.0), (117.063492, 513.0), (117.64537, 85.0), (119.052513, 235.0), (119.083878, 2506.0), (119.577438, 232.0), (119.600883, 286.0), (120.050713, 188.0), (120.173126, 183.0), (120.618095, 214.0), (121.064819, 1814.0), (121.099625, 4274.0), (122.072014, 689.0), (122.101509, 79.0), (123.037796, 223.0), (123.07608, 1098.0), (123.116615, 11429.0), (124.082863, 141.0), (124.117386, 812.0), (124.5709, 218.0), (125.058868, 430.0), (125.096123, 1787.0), (125.131401, 785.0), (126.097572, 141.0), (127.038086, 7046.0), (127.07415, 72.0), (127.110092, 297.0), (127.142471, 185.0), (127.568863, 203.0), (128.04361, 250.0), (128.381958, 226.0), (130.267868, 96.0), (130.581757, 168.0), (130.807068, 250.0), (131.030289, 158.0), (131.049774, 147.0), (131.085617, 2399.0), (131.206589, 303.0), (132.093094, 140.0), (133.04982, 584.0), (133.071564, 316.0), (133.100952, 3625.0), (134.103149, 686.0), (135.08078, 1881.0), (135.11554, 1188.0), (135.850266, 195.0), (136.123413, 596.0), (136.55098, 175.0), (137.060638, 602.0), (137.095978, 1187.0), (137.134033, 1462.0), (137.956955, 75.0), (138.133865, 526.0), (139.038956, 153.0), (139.076508, 361.0), (139.111969, 1079.0), (139.920044, 119.0), (140.622147, 277.0), (140.828964, 173.0), (141.001068, 92.0), (141.069565, 276.0), (141.12735, 283.0), (141.316269, 217.0), (142.246307, 273.0), (142.416092, 204.0), (143.033066, 192.0), (143.082642, 2449.0), (144.092087, 337.0), (144.852905, 116.0), (145.049835, 8325.0), (145.100555, 5212.0), (146.050735, 601.0), (146.103851, 303.0), (146.476669, 296.0), (147.078461, 996.0), (147.116135, 3547.0), (147.357834, 215.0), (147.75473, 271.0), (148.083801, 215.0), (148.11908, 270.0), (149.097382, 1295.0), (149.131714, 2209.0), (150.137131, 404.0), (151.075516, 1117.0), (151.112778, 485.0), (151.14711, 1574.0), (152.113968, 92.0), (152.155289, 248.0), (153.063034, 306.0), (153.090897, 2341.0), (153.121445, 330.0), (154.075638, 270.0), (154.093811, 482.0), (155.05162, 285.0), (155.08548, 6272.0), (155.275192, 113.0), (156.09053, 1096.0), (157.06575, 198.0), (157.099228, 6281.0), (158.105148, 635.0), (158.998566, 185.0), (159.082077, 1296.0), (159.116562, 4811.0), (160.084885, 353.0), (160.119934, 1053.0), (160.661484, 258.0), 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3911,CCMSLIB00000079172,5184,CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,[M + H]+,Q-ToF (LCMS),P,,,408.1715798800906,"[(47.864735, 140.0), (50.917881, 156.0), (52.149467, 168.0), (52.69418, 152.0), (53.257698, 156.0), (57.71637, 152.0), (60.863918, 200.0), (61.988594, 152.0), (65.503296, 172.0), (71.666328, 176.0), (71.958107, 192.0), (72.740234, 144.0), (72.935577, 228.0), (81.017754, 160.0), (83.356117, 184.0), (84.482887, 156.0), (84.546928, 172.0), (88.679092, 192.0), (88.789703, 176.0), (90.544304, 184.0), (92.683594, 168.0), (93.705765, 144.0), (93.99498, 160.0), (94.474136, 168.0), (95.187378, 156.0), (96.082703, 156.0), (97.075203, 328.0), (98.082527, 512.0), (98.615868, 168.0), (98.867043, 140.0), (99.090004, 332.0), (100.478508, 156.0), (104.432945, 168.0), (108.2938, 204.0), (109.076042, 256.0), (110.013443, 184.0), (111.092384, 976.0), (112.953316, 192.0), (113.107506, 6248.0), (113.436111, 208.0), (114.110374, 556.0), (114.949356, 104.0), (117.072678, 136.0), (118.540428, 144.0), (119.525299, 208.0), (120.509346, 140.0), (120.565468, 152.0), (121.09053, 188.0), (122.410378, 160.0), (123.688683, 180.0), (126.429848, 112.0), (126.966179, 168.0), (127.693832, 160.0), (130.823227, 196.0), (131.065903, 176.0), (135.503754, 152.0), (135.754089, 232.0), (138.111374, 156.0), (139.124481, 612.0), (141.076233, 172.0), (141.109329, 260.0), (141.139038, 10572.0), (141.194138, 212.0), (141.220474, 224.0), (142.142563, 1752.0), (143.147522, 176.0), (148.747208, 148.0), (151.953888, 144.0), (156.563965, 160.0), (156.857956, 192.0), (162.950806, 148.0), (167.072052, 204.0), (171.416718, 160.0), (172.973282, 172.0), (176.895508, 180.0), (179.168701, 188.0), (179.800644, 148.0), (181.708511, 148.0), (186.526291, 144.0), (192.523941, 188.0), (196.663467, 172.0), (206.090515, 292.0), (206.567947, 144.0), (206.765381, 144.0), (217.014725, 216.0), (218.280243, 152.0), (219.729355, 168.0), (221.689728, 180.0), (223.805084, 148.0), (226.228928, 156.0), (226.39061, 144.0), (231.213425, 144.0), (231.910004, 176.0), (232.886993, 168.0), (234.697693, 148.0), (235.524719, 144.0), (239.076523, 292.0), (241.085709, 140.0), (242.156143, 196.0), (243.03653, 152.0), (247.741165, 208.0), (248.067719, 2216.0), (249.070328, 780.0), (250.067978, 180.0), (254.385651, 200.0), (256.054932, 156.0), (257.110199, 204.0), (258.257172, 144.0), (260.02829, 228.0), (260.667999, 156.0), (262.049133, 436.0), (263.056091, 136.0), (264.060944, 160.0), (267.032806, 520.0), (268.031311, 152.0), (270.014404, 172.0), (270.079803, 168.0), (270.999695, 168.0), (272.246185, 184.0), (274.076935, 160.0), (275.090302, 516.0), (276.09491, 156.0), (277.099396, 168.0), (279.891571, 164.0), (280.041779, 6844.0), (281.043335, 904.0), (281.078217, 196.0), (281.776031, 160.0), (282.03952, 312.0), (282.40448, 148.0), (288.056793, 136.0), (292.156616, 144.0), (293.045197, 216.0), (293.77475, 144.0), (294.467682, 168.0), (297.92038, 144.0), (298.497803, 172.0), (299.475159, 144.0), (303.391693, 108.0), (305.100677, 188.0), (307.115662, 160.0), (308.072357, 1288.0), (308.822357, 196.0), (309.065918, 96.0), (310.069672, 108.0), (311.563507, 172.0), (313.040771, 188.0), (321.452789, 152.0), (323.010498, 300.0), (324.887573, 156.0), (325.196167, 144.0), (329.857056, 148.0), (331.253845, 156.0), (333.252777, 168.0), (336.304443, 184.0), (339.468994, 152.0), (339.916534, 168.0), (342.276398, 152.0), (344.29718, 188.0), (345.254333, 144.0), (346.020294, 228.0), (348.147491, 340.0), (350.127075, 168.0), (351.103485, 160.0), (352.118591, 140.0), (352.226929, 156.0), (353.14267, 176.0), (356.68219, 152.0), (356.738586, 180.0), (364.045807, 144.0), (367.353271, 200.0), (367.444824, 180.0), (368.157715, 592.0), (369.164276, 144.0), (370.154724, 144.0), (371.055145, 168.0), (371.635559, 96.0), (374.040009, 156.0), (380.99292, 176.0), (384.122742, 164.0), (384.505096, 224.0), (388.16098, 732.0), (388.303955, 184.0), (389.162537, 292.0), (389.194763, 144.0), (390.149475, 212.0), (392.39743, 152.0), (398.468597, 152.0), (398.858063, 196.0), (399.502228, 184.0), (405.697235, 96.0), (405.848419, 144.0), (405.943268, 128.0), (406.132477, 192.0), (406.244476, 136.0), (406.33847, 128.0), (406.412079, 152.0), (406.475128, 256.0), (406.833038, 144.0), (407.142944, 164.0), (407.18689, 308.0), (407.334808, 128.0), (407.42569, 96.0), (407.503387, 160.0), (407.54599, 128.0), (407.664215, 164.0), (407.742767, 216.0), (407.871765, 232.0), (407.912781, 152.0), (407.969482, 276.0), (408.010223, 184.0), (408.086639, 484.0), (408.17334, 130796.0), (408.313049, 132.0), (408.385437, 148.0), (408.417389, 264.0), (408.626129, 204.0), (408.721466, 152.0), (408.776642, 120.0), (408.833771, 496.0), (408.928833, 148.0), (409.085938, 156.0), (409.174957, 24632.0), (409.277893, 212.0), (409.31308, 168.0), (409.364471, 156.0), (409.428802, 236.0), (409.48764, 104.0), (409.590912, 112.0), (409.812531, 136.0), (410.173187, 5848.0), (410.546478, 104.0), (410.754944, 240.0), (410.895325, 116.0), (410.944427, 156.0), (411.068695, 136.0), (411.170563, 1380.0), (411.470093, 128.0), (411.528198, 104.0), (411.563538, 132.0), (411.608002, 148.0), (411.649811, 100.0), (411.788269, 200.0), (411.838348, 244.0), (411.940857, 200.0), (412.194, 116.0), (412.577515, 132.0), (413.243347, 152.0), (414.384125, 116.0), (415.50296, 104.0), (424.949005, 156.0), (426.690399, 140.0), (482.50473, 152.0), (1327.903564, 184.0), (1505.439331, 172.0), (1555.165771, 160.0), (1578.959473, 184.0), (1589.630249, 172.0), (1602.670776, 180.0), (1714.248413, 192.0), (1748.866577, 172.0), (1806.404907, 152.0), (1822.334473, 148.0), (1840.748413, 132.0), (1842.722778, 148.0), (1890.376099, 204.0), (1893.665771, 160.0), (1904.359863, 184.0), (1959.374023, 160.0), (1963.075928, 140.0), (1979.848755, 168.0), (1988.137695, 176.0), (1998.712158, 148.0)]"
3913,CCMSLIB00003134571,5186,CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,[M + H]+,Unknown (LCMS),P,,,772.6214671740905,"[(55.054752, 2918.078125), (56.049847, 2498.561035), (57.070213, 9609.28125), (58.062752, 4019.66748), (58.065876, 24030.810547), (59.073471, 4639.03418), (60.08115, 256195.78125), (61.084629, 2962.615967), (67.054466, 4988.270508), (69.070114, 9403.805664), (71.073112, 38398.070312), (71.085815, 4118.516602), (72.076622, 2455.19873), (80.9739, 3035.707031), (81.069923, 13344.270508), (83.085571, 8685.604492), (85.101059, 2768.800049), (86.096413, 1110143.75), (87.094131, 3389.837402), (87.099586, 50069.074219), (93.06987, 2585.15625), (95.085495, 14565.570312), (97.101143, 2358.11792), (98.983742, 19138.894531), (104.106895, 101954.039062), (109.100929, 4632.466797), (121.101845, 2887.957275), (124.999901, 457446.40625), (126.003624, 9019.985352), (131.085632, 2064.542969), (137.795761, 1932.643188), (146.981964, 42881.871094), (162.956009, 2253.710205), (163.015656, 2253.864014), (184.073395, 9551339.0), (185.076935, 407372.0625), (186.077881, 38101.949219), (385.093475, 2458.998047), (385.271149, 4594.40918), (447.349121, 3671.154785), (504.342957, 2664.616943), (630.41272, 32409.425781), (631.40863, 10785.81543), (772.584717, 16299.251953), (773.585693, 9162.356445), (774.595947, 3408.584229)]"
3916,CCMSLIB00000848742,5188,CC1=CC(=O)C2=C(C3=C(C=C2O1)OC(C3)C(C)(C)OC4C(C(C(C(O4)CO)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,439.15987348409055,"[(70.01561, 80.0), (70.036499, 243.0), (70.24028, 398.0), (70.953041, 280.0), (71.047539, 398.0), (72.309631, 282.0), (72.997971, 411.0), (73.029274, 552.0), (74.692741, 316.0), (77.040382, 152.0), (78.009018, 190.0), (78.568581, 217.0), (78.80407, 230.0), (80.958374, 65.0), (81.035034, 1513.0), (81.224403, 194.0), (82.035957, 209.0), (83.006973, 150.0), (83.049995, 360.0), (83.092201, 441.0), (84.867378, 263.0), (85.029228, 7039.0), (85.064857, 390.0), (86.031204, 504.0), (86.611855, 161.0), (87.044464, 1102.0), (87.4431, 325.0), (87.877014, 237.0), (88.638229, 125.0), (92.987862, 229.0), (93.070358, 138.0), (93.952049, 151.0), (94.15168, 247.0), (94.608582, 212.0), (94.983704, 205.0), (95.503639, 151.0), (97.02874, 3737.0), (98.621399, 203.0), (98.869774, 183.0), (99.026299, 266.0), (99.042732, 394.0), (101.022858, 533.0), (101.156929, 136.0), (101.963089, 81.0), (102.017799, 214.0), (103.039978, 847.0), (103.756325, 116.0), (104.572243, 133.0), (105.030418, 119.0), (105.157646, 106.0), (105.404213, 168.0), (107.048409, 419.0), (107.953781, 66.0), (107.995529, 249.0), (108.980537, 148.0), (109.026596, 523.0), (111.043793, 200.0), (111.105118, 70.0), (111.171051, 171.0), (113.825851, 82.0), (114.197044, 119.0), (114.304939, 104.0), (115.037964, 146.0), (117.021683, 127.0), (117.070099, 172.0), (117.520119, 138.0), (119.460648, 290.0), (121.027649, 153.0), (121.063416, 192.0), (122.829849, 316.0), (125.304092, 149.0), (126.448853, 265.0), (126.552879, 127.0), (127.039055, 1599.0), (127.64817, 112.0), (127.727287, 366.0), (128.061279, 157.0), (128.273331, 308.0), (129.069489, 470.0), (129.898422, 278.0), (131.111649, 153.0), (131.275574, 280.0), (131.454071, 222.0), (133.032394, 157.0), (135.040527, 253.0), (135.297241, 198.0), (136.336838, 266.0), (136.676514, 167.0), (136.707306, 108.0), (137.001984, 174.0), (137.022018, 937.0), (140.217834, 255.0), (141.020828, 837.0), (141.977951, 321.0), (142.07518, 379.0), (142.56929, 248.0), (143.08374, 129.0), (143.237579, 219.0), (143.704971, 212.0), (144.057785, 219.0), (144.346588, 119.0), (145.048935, 2265.0), (145.101791, 223.0), (145.808075, 283.0), (146.058014, 157.0), (146.116272, 183.0), (146.396469, 172.0), (146.834808, 200.0), (147.010147, 154.0), (147.079742, 167.0), (147.81102, 59.0), (149.021851, 1507.0), (149.055466, 114.0), (149.351532, 117.0), (150.025742, 135.0), (150.303024, 162.0), (150.998383, 178.0), (151.039352, 1924.0), (152.044708, 125.0), (153.020996, 185.0), (153.704544, 187.0), (154.079147, 149.0), (155.038101, 637.0), (156.024353, 162.0), (156.409164, 119.0), (157.066116, 647.0), (157.101181, 210.0), (157.845917, 69.0), (157.963013, 236.0), (159.030106, 145.0), (159.074051, 145.0), (161.005402, 224.0), (161.024902, 407.0), (161.060196, 1582.0), (162.065109, 204.0), (162.681931, 138.0), (163.0392, 829.0), (163.250336, 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(188.043808, 241.0), (188.083649, 166.0), (188.291245, 157.0), (188.714447, 219.0), (189.054337, 59941.0), (189.143204, 124.0), (190.05806, 5809.0), (190.479767, 271.0), (191.057465, 435.0), (191.352676, 84.0), (191.756165, 81.0), (191.807037, 154.0), (191.914185, 213.0), (192.039383, 201.0), (193.048874, 5909.0), (193.218903, 129.0), (194.049484, 814.0), (195.030212, 1497.0), (197.073929, 283.0), (198.062271, 773.0), (199.048233, 127.0), (200.203171, 251.0), (200.304703, 236.0), (200.929947, 79.0), (201.053192, 3643.0), (202.056808, 322.0), (202.277298, 327.0), (203.071091, 3772.0), (203.105789, 260.0), (204.07254, 739.0), (204.109253, 266.0), (204.382172, 99.0), (204.560883, 171.0), (204.807892, 131.0), (204.857544, 177.0), (204.888031, 316.0), (204.933502, 725.0), (204.973083, 1196.0), (205.0495, 218170.0), (205.103989, 107.0), (205.237015, 397.0), (205.36116, 82.0), (205.454208, 63.0), (205.563232, 74.0), (205.850647, 275.0), (206.052353, 22726.0), (206.096252, 130.0), (206.247314, 181.0), (206.744217, 150.0), (206.860214, 166.0), (207.056335, 1559.0), (207.168259, 194.0), (207.261185, 306.0), (207.475708, 90.0), (207.548431, 70.0), (207.590057, 100.0), (207.625809, 319.0), (207.667755, 383.0), (207.738358, 70.0), (207.769501, 188.0), (207.973053, 196.0), (208.307251, 207.0), (208.414093, 148.0), (211.980209, 225.0), (213.059158, 773.0), (213.093353, 1242.0), (214.094452, 511.0), (214.189621, 255.0), (214.227478, 156.0), (214.296036, 77.0), (214.429169, 269.0), (215.069687, 683.0), (215.110519, 105.0), (215.48259, 358.0), (216.040909, 9439.0), (216.074341, 314.0), (216.103836, 87.0), (216.220032, 169.0), (216.254272, 58.0), (216.377945, 358.0), (216.43837, 128.0), (216.460907, 111.0), (216.574493, 67.0), (216.60672, 114.0), (216.648895, 212.0), (216.706955, 58.0), (216.907654, 150.0), (216.942276, 103.0), (217.049088, 239904.0), (217.085327, 5403.0), (217.195801, 168.0), (217.224792, 333.0), (217.250839, 116.0), (217.294052, 226.0), (217.367249, 164.0), (217.434967, 119.0), (217.509674, 92.0), (217.604645, 350.0), (217.727432, 83.0), (217.762558, 79.0), (217.855133, 183.0), (217.943726, 310.0), (217.994751, 342.0), (218.052673, 29671.0), (218.365692, 71.0), (218.611572, 82.0), (218.874435, 169.0), (219.063217, 9557.0), (219.363327, 113.0), (219.41008, 92.0), (219.480728, 136.0), (219.532867, 97.0), (219.57579, 341.0), (219.648987, 165.0), (219.699554, 248.0), (219.773193, 170.0), (219.835815, 73.0), (219.891296, 64.0), (220.06694, 358.0), (220.882004, 57.0), (221.041321, 416.0), (222.042709, 137.0), (222.2556, 53.0), (223.15831, 369.0), (223.853348, 203.0), (224.052811, 274.0), (225.049088, 119.0), (225.367935, 172.0), (225.802155, 134.0), (226.028152, 106.0), (226.059784, 1233.0), (227.06633, 464.0), (228.45787, 190.0), (228.996552, 148.0), (229.048462, 4219.0), (229.534393, 253.0), (229.950943, 136.0), (230.056854, 13675.0), (230.124222, 158.0), (230.501968, 212.0), (230.565018, 193.0), (230.715958, 340.0), (231.065323, 5892.0), (231.100616, 23406.0), (231.164413, 84.0), (231.388397, 309.0), (232.067902, 326.0), (232.104752, 2350.0), (232.212784, 229.0), (232.238388, 86.0), (232.391327, 304.0), (232.486404, 107.0), (232.52478, 199.0), (233.076523, 695.0), (233.110825, 210.0), (233.459091, 147.0), (234.461334, 138.0), (235.061691, 85.0), (235.098099, 98.0), (236.241074, 141.0), (238.840637, 67.0), (240.05658, 179.0), (240.080078, 218.0), (240.744431, 177.0), (241.085602, 13580.0), (241.48027, 136.0), (242.087723, 1156.0), (242.882294, 337.0), (243.03006, 314.0), (243.066483, 2936.0), (243.762924, 135.0), (243.861008, 96.0), (243.908234, 59.0), (244.071548, 25653.0), (244.388962, 64.0), (244.670319, 182.0), (245.077942, 5776.0), (245.141495, 55.0), (245.714249, 79.0), (245.836044, 79.0), (246.028519, 240.0), (246.074326, 106.0), (246.158722, 225.0), (249.436615, 193.0), (253.366531, 261.0), (253.794159, 158.0), (255.464935, 267.0), (256.017944, 144.0), (256.480194, 62.0), (257.080536, 137.0), (257.105377, 95.0), (257.464783, 113.0), (258.246338, 261.0), (258.313721, 111.0), (258.544556, 131.0), (258.7547, 105.0), (258.799469, 143.0), (258.896423, 176.0), (258.949036, 209.0), (258.983002, 191.0), (259.096924, 188995.0), (259.169861, 79.0), (259.527222, 118.0), (259.757599, 106.0), (259.838501, 93.0), (259.895966, 93.0), (260.02533, 234.0), (260.056763, 473.0), (260.099487, 28084.0), (260.165009, 198.0), (260.246246, 68.0), (260.279175, 143.0), (260.426422, 143.0), (261.063751, 70.0), (261.103149, 861.0), (261.465851, 132.0), (261.71463, 80.0), (261.755524, 266.0), (261.850739, 117.0), (261.903168, 107.0), (262.004486, 255.0), (262.047821, 327.0), (262.171814, 121.0), (262.6409, 233.0), (262.926331, 67.0), (263.071838, 63.0), (263.154907, 54.0), (264.070923, 61.0), (265.279907, 263.0), (265.358276, 170.0), (266.354858, 108.0), (268.253418, 112.0), (271.764221, 381.0), (273.822296, 72.0), (274.517914, 129.0), (274.967255, 159.0), (275.255219, 57.0), (275.315796, 141.0), (275.416412, 248.0), (275.454468, 123.0), (275.519348, 114.0), (275.862885, 62.0), (275.935486, 164.0), (276.121063, 181.0), (276.223267, 152.0), (276.385437, 146.0), (276.506348, 61.0), (276.546173, 307.0), (276.593506, 260.0), (276.640717, 200.0), (276.678009, 284.0), (276.73111, 132.0), (276.763672, 175.0), (276.810059, 185.0), (276.839813, 332.0), (276.90152, 222.0), (276.96225, 271.0), (276.99942, 910.0), (277.106903, 533635.0), (277.177094, 494.0), (277.223816, 210.0), (277.261108, 392.0), (277.314789, 298.0), (277.377075, 588.0), (277.429199, 89.0), (277.462982, 58.0), (277.541412, 98.0), (277.671234, 81.0), (277.949127, 120.0), (278.110046, 64090.0), (278.180878, 130.0), (278.239685, 63.0), (278.388397, 66.0), (278.46817, 219.0), (278.56842, 107.0), (278.750488, 188.0), (278.855988, 97.0), (278.96106, 101.0), (279.108673, 1250.0), (279.294006, 161.0), (279.520355, 132.0), (279.755096, 253.0), (279.820618, 123.0), (279.905029, 164.0), (279.973633, 74.0), (280.016418, 231.0), (280.07843, 202.0), (280.116394, 493.0), (280.157532, 154.0), (280.181732, 259.0), (280.319214, 195.0), (281.039062, 95.0), (281.141144, 93.0), (282.006348, 94.0), (286.703308, 119.0), (288.019531, 62.0), (289.786133, 114.0), (291.877655, 64.0), (293.018463, 96.0), (293.219421, 56.0), (294.723999, 96.0), (295.078552, 93.0), (298.917236, 228.0), (301.108917, 170.0), (307.18335, 150.0), (309.072601, 272.0), (319.11557, 319.0), (319.769836, 112.0), (338.365997, 175.0), (388.868011, 60.0), (421.147095, 546.0), (439.170502, 185.0), (440.159241, 153.0), (440.268066, 131.0), (441.319489, 152.0), (479.940125, 127.0), (516.275879, 56.0), (904.333862, 80.0), (1381.290283, 88.0), (1458.47229, 142.0), (1544.590454, 330.0), (1674.126587, 153.0), (1688.95105, 102.0), (1726.734741, 79.0), (1750.404297, 228.0), (1812.357056, 178.0), (1825.094238, 152.0), (1825.954956, 302.0), (1873.32312, 246.0), (1918.484375, 50.0), (1955.338501, 63.0)]"
3927,CCMSLIB00000080507,5197,CCC1=CC(=O)OC2=C1C=CC(=C2)OCC(=O)NC(CC3=CC=CC=C3)C(=O)O,[M + H]+,Unknown (LCMS),P,,,396.145,"[(94.98616, 276.0), (95.279297, 176.0), (96.145798, 120.0), (98.492104, 108.0), (99.426636, 180.0), (100.136406, 164.0), (100.4673, 128.0), (101.076691, 108.0), (101.162758, 108.0), (101.979156, 192.0), (102.675781, 116.0), (102.750412, 176.0), (103.054771, 820.0), (103.929993, 152.0), (104.063957, 296.0), (105.068733, 1408.0), (105.281662, 44.0), (105.342934, 80.0), (106.074249, 352.0), (106.553696, 104.0), (106.903252, 144.0), (107.049438, 196.0), (109.501495, 180.0), (109.943489, 180.0), (110.501404, 104.0), (110.81337, 168.0), (111.463829, 112.0), (112.719734, 124.0), (112.810616, 144.0), (112.874046, 152.0), (114.883293, 192.0), (114.906761, 216.0), (115.034805, 160.0), (115.060768, 240.0), (116.058327, 176.0), (116.096062, 72.0), (116.402939, 48.0), (116.939362, 116.0), (117.069267, 1480.0), (117.235451, 256.0), (118.073624, 184.0), (118.633911, 104.0), (118.755341, 124.0), (119.046158, 192.0), (119.083466, 136.0), (119.241684, 52.0), (119.261246, 48.0), (119.866264, 104.0), (120.08091, 2216.0), (120.183006, 148.0), (121.089661, 132.0), (122.480011, 168.0), (123.042343, 164.0), (125.035133, 72.0), (126.575493, 144.0), (127.055138, 84.0), (127.212234, 104.0), (128.005905, 44.0), (128.650742, 184.0), (128.684616, 124.0), (128.75235, 152.0), (129.064209, 204.0), (129.997467, 172.0), (130.064285, 832.0), (130.349457, 132.0), (130.417633, 40.0), (131.050293, 140.0), (131.073944, 312.0), (131.209824, 120.0), (131.540619, 168.0), (131.561157, 156.0), (131.707306, 60.0), (131.979263, 56.0), (132.054733, 308.0), (132.0802, 4500.0), (132.198868, 72.0), (132.217178, 44.0), (132.235489, 84.0), (132.260666, 32.0), (132.544647, 52.0), (132.7005, 68.0), (132.716553, 84.0), (133.081268, 156.0), (133.690536, 136.0), (134.070526, 120.0), (134.118927, 136.0), (134.176544, 52.0), (135.081665, 276.0), (136.092285, 108.0), (142.06514, 356.0), (142.260239, 140.0), (143.074371, 152.0), (143.282867, 192.0), (143.392471, 116.0), (144.058197, 136.0), (145.067413, 576.0), (145.466293, 172.0), (146.712418, 112.0), (147.048996, 360.0), (147.081863, 388.0), (147.480057, 92.0), (148.048615, 156.0), (148.300583, 44.0), (149.023758, 160.0), (150.067917, 216.0), (150.79538, 192.0), (151.585861, 196.0), (153.049866, 164.0), (155.054749, 212.0), (158.194275, 220.0), (159.069153, 176.0), (160.049667, 184.0), (160.090286, 152.0), (160.409927, 176.0), (161.080307, 140.0), (161.162018, 76.0), (161.212555, 76.0), (161.432495, 128.0), (162.070755, 188.0), (163.034668, 140.0), (163.07164, 176.0), (163.502609, 128.0), (165.837006, 148.0), (167.082443, 180.0), (171.034058, 172.0), (173.061432, 3080.0), (173.130615, 180.0), (173.287781, 64.0), (173.379501, 72.0), (173.951294, 80.0), (174.062897, 372.0), (175.039764, 164.0), (175.075211, 844.0), (175.537796, 60.0), (176.044464, 156.0), (176.073975, 140.0), (176.22937, 52.0), (177.465439, 92.0), (178.07579, 140.0), (183.408524, 172.0), (186.07045, 76.0), (187.17981, 184.0), (188.01944, 56.0), (190.069122, 148.0), (191.072952, 1492.0), (191.179306, 40.0), (191.892731, 48.0), (192.07402, 756.0), (192.124405, 108.0), (193.073227, 212.0), (200.072968, 84.0), (201.066895, 200.0), (203.071564, 2660.0), (203.266861, 72.0), (203.337799, 76.0), (203.508133, 112.0), (204.076385, 240.0), (205.070786, 156.0), (210.102509, 124.0), (211.078751, 44.0), (215.067673, 164.0), (215.093933, 148.0), (216.075607, 148.0), (219.088028, 144.0), (219.87532, 156.0), (223.118851, 164.0), (230.95488, 204.0), (231.115204, 120.0), (233.104385, 96.0), (247.060776, 148.0), (249.073303, 184.0), (255.096298, 108.0), (258.11557, 152.0), (258.153961, 44.0), (267.123871, 152.0), (269.108612, 92.0), (274.110809, 164.0), (291.46286, 52.0), (291.850342, 164.0), (293.124023, 412.0), (293.471069, 88.0), (294.12796, 88.0), (295.075775, 140.0), (295.619629, 48.0), (296.239349, 132.0), (303.154572, 164.0), (306.783234, 32.0), (321.185608, 172.0), (323.146881, 112.0), (323.325806, 48.0), (326.134094, 44.0), (336.133606, 88.0), (350.139557, 560.0), (351.144287, 108.0), (393.196106, 80.0), (397.259766, 164.0), (428.903595, 72.0), (637.059326, 96.0), (796.532288, 164.0), (844.438721, 104.0), (871.000488, 80.0), (1010.004089, 176.0), (1022.910645, 224.0), (1042.192749, 212.0), (1105.608521, 192.0), (1115.245117, 56.0), (1116.029541, 180.0), (1116.155884, 48.0), (1118.67749, 148.0), (1135.944946, 132.0), (1146.015747, 68.0), (1162.887939, 84.0), (1213.814453, 76.0), (1222.831665, 148.0), (1223.910645, 60.0), (1241.225586, 176.0), (1244.481201, 156.0), (1324.491089, 160.0), (1330.277588, 168.0), (1334.425781, 164.0), (1349.444946, 224.0), (1349.598511, 156.0), (1352.546753, 176.0), (1355.630127, 128.0), (1361.19043, 132.0), (1369.66272, 108.0), (1372.920288, 188.0), (1382.080078, 144.0), (1386.197021, 156.0), (1388.532227, 156.0), (1390.654175, 40.0), (1399.589722, 160.0), (1403.494141, 64.0), (1420.875977, 192.0), (1425.703979, 160.0), (1435.822021, 108.0), (1436.432983, 216.0), (1466.932129, 220.0), (1467.145508, 128.0), (1469.56311, 136.0), (1472.44104, 232.0), (1478.082642, 160.0), (1478.166748, 176.0), (1480.026855, 232.0), (1485.038574, 160.0), (1490.435425, 196.0)]"
3934,CCMSLIB00000846701,2503,CCCCCC=CC(CCCCCCCC=CC=CC(=O)N1CCCCC1)OO,[M + H]+,Bruker Q-ToF (LCMS),P,,,406.33157068809055,"[(70.030243, 520.0), (70.073502, 415.0), (72.11953, 158.0), (78.911781, 100.0), (79.053787, 1082.0), (80.057587, 241.0), (81.032982, 750.0), (81.070946, 1476.0), (82.072479, 476.0), (83.012108, 367.0), (83.049057, 261.0), (83.083893, 765.0), (83.564995, 153.0), (84.044205, 227.0), (84.081421, 3323.0), (84.778816, 83.0), (85.026779, 201.0), (85.066658, 133.0), (86.095963, 7015.0), (87.09758, 435.0), (87.492088, 129.0), (91.053947, 1049.0), (93.069603, 1765.0), (94.063713, 359.0), (95.049103, 532.0), (95.085686, 4839.0), (96.041908, 222.0), (96.080399, 2744.0), (97.064003, 186.0), (97.084854, 604.0), (98.070305, 233.0), (98.094421, 188.0), (105.029823, 131.0), (105.044785, 771.0), (105.070396, 710.0), (106.063446, 409.0), (106.827538, 386.0), (107.047447, 550.0), (107.084755, 1131.0), (108.077713, 200.0), (109.065903, 230.0), (109.099823, 1809.0), (110.096878, 700.0), (111.102554, 492.0), (111.86763, 223.0), (112.075287, 17865.0), (112.109673, 328.0), (112.137711, 105.0), (113.077774, 944.0), (114.090309, 429.0), (117.049263, 138.0), (117.069702, 213.0), (118.548729, 275.0), (119.062363, 181.0), (119.083794, 903.0), (120.091385, 144.0), (121.100342, 2242.0), (121.188133, 237.0), (122.064011, 376.0), (122.096397, 1128.0), (123.044777, 152.0), (123.07711, 270.0), (124.111443, 29436.0), (124.879105, 157.0), (125.114372, 2532.0), (125.230179, 85.0), (126.127594, 194.0), (128.108261, 340.0), (129.073944, 146.0), (131.084473, 1052.0), (132.067093, 112.0), (132.088501, 355.0), (133.065445, 263.0), (133.100861, 548.0), (134.094055, 481.0), (135.081436, 203.0), (135.115311, 1123.0), (136.087463, 126.0), (136.116028, 435.0), (137.092453, 150.0), (137.131165, 164.0), (138.090851, 1488.0), (138.125366, 1128.0), (139.076355, 123.0), (139.095963, 248.0), (140.107224, 1427.0), (143.083481, 342.0), (145.098999, 692.0), (147.07869, 280.0), (147.115311, 287.0), (147.850113, 335.0), (148.096069, 233.0), (148.129059, 331.0), (149.097778, 228.0), (149.129303, 382.0), (150.088806, 346.0), (150.127213, 378.0), (150.234665, 161.0), (151.01918, 113.0), (151.1082, 195.0), (151.146759, 149.0), (151.959381, 236.0), (152.050064, 130.0), (152.106522, 47544.0), (152.399399, 149.0), (153.109955, 4692.0), (154.088409, 223.0), (154.121643, 608.0), (155.090469, 208.0), (155.125793, 165.0), (157.030762, 102.0), (157.098862, 349.0), (159.079834, 145.0), (159.116425, 496.0), (160.122696, 221.0), (161.132187, 367.0), (162.132812, 483.0), (163.151337, 245.0), (164.108734, 182.0), (165.113754, 135.0), (166.125046, 654.0), (167.128906, 199.0), (168.101135, 1120.0), (168.235992, 127.0), (169.114258, 673.0), (170.095581, 132.0), (171.113693, 220.0), (173.130615, 370.0), (175.106216, 154.0), (175.144836, 654.0), (176.151093, 195.0), (177.121033, 95.0), (177.159378, 233.0), (178.11908, 487.0), (178.163284, 184.0), (180.136887, 536.0), (183.115829, 273.0), (185.092804, 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4058,CCMSLIB00005465125,2169,CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C,[M + H]+,Q-ToF (LCMS),P,,,377.3050215920905,"[(95.085594, 1731.0), (97.066833, 101.0), (98.106216, 80.0), (99.041557, 77.0), (101.061966, 112.0), (105.07058, 728.0), (106.070786, 101.0), (107.086235, 1412.0), (109.101547, 2149.0), (110.106239, 68.0), (111.079292, 128.0), (115.074715, 195.0), (118.078423, 84.0), (119.084747, 772.0), (121.100456, 1933.0), (122.102417, 121.0), (123.082237, 94.0), (123.116219, 798.0), (125.095543, 175.0), (127.079079, 236.0), (129.069916, 98.0), (131.085648, 574.0), (133.100754, 1389.0), (134.103897, 222.0), (135.084305, 213.0), (135.116699, 5270.0), (136.119217, 562.0), (137.096634, 241.0), (137.131912, 329.0), (138.138168, 124.0), (141.091263, 318.0), (142.083725, 72.0), (143.085205, 184.0), (144.088699, 150.0), (145.102371, 1110.0), (146.10701, 156.0), (147.063019, 66.0), (147.115967, 1774.0), (148.12381, 374.0), (148.785736, 89.0), (149.096512, 336.0), (149.132385, 3656.0), (150.133514, 531.0), (151.110535, 758.0), (151.145264, 153.0), (152.117676, 178.0), (153.090836, 450.0), (153.125595, 208.0), (154.117035, 75.0), (157.098389, 369.0), (159.116104, 1127.0), (160.120972, 183.0), (161.132782, 3746.0), (162.135529, 259.0), (163.11232, 571.0), (163.14711, 2794.0), (164.125046, 73.0), (164.157227, 193.0), (165.090958, 84.0), (165.131104, 143.0), (165.167862, 97.0), (166.094147, 75.0), (167.082596, 149.0), (167.105133, 496.0), (169.12059, 186.0), (171.080627, 70.0), (171.11734, 301.0), (172.119583, 84.0), (173.133652, 847.0), (174.140152, 200.0), (175.111053, 189.0), (175.148193, 1431.0), (176.153854, 352.0), (177.129272, 828.0), (177.162155, 1802.0), (178.123596, 87.0), (178.16478, 148.0), (179.10759, 190.0), (179.141937, 140.0), (180.088928, 111.0), (181.123062, 1611.0), (182.123108, 251.0), (183.116928, 119.0), (185.133026, 728.0), (186.136307, 137.0), (187.118271, 113.0), (187.147812, 1672.0), (188.15271, 139.0), (189.126816, 128.0), (189.162979, 2560.0), (190.164246, 509.0), (191.13829, 498.0), (191.178436, 329.0), (192.147995, 114.0), (193.123184, 330.0), (193.186707, 103.0), (195.137085, 2208.0), (196.138474, 400.0), (199.14888, 938.0), (200.156158, 87.0), (201.165558, 1124.0), (202.160858, 310.0), (203.144455, 206.0), (203.179565, 2275.0), (204.181946, 431.0), (205.156738, 1007.0), (205.195709, 415.0), (206.159485, 142.0), (206.196915, 85.0), (207.131531, 401.0), (207.175537, 120.0), (209.154099, 1151.0), (210.157303, 207.0), (211.154221, 148.0), (213.16217, 2282.0), (214.165955, 603.0), (215.137451, 87.0), (215.177383, 1402.0), (216.182281, 212.0), (217.158829, 173.0), (217.195099, 1695.0), (218.198837, 226.0), (219.169464, 210.0), (219.207001, 124.0), (220.175476, 144.0), (221.151123, 427.0), (222.154083, 94.0), (223.169632, 509.0), (224.176178, 95.0), (225.161636, 68.0), (227.177826, 1229.0), (228.183472, 484.0), (229.156082, 183.0), (229.193863, 1317.0), (230.197662, 196.0), (231.172409, 1050.0), (231.211411, 759.0), (232.177704, 130.0), (233.191956, 142.0), (235.167892, 1021.0), (236.172577, 282.0), (237.181519, 518.0), (238.189011, 101.0), (239.176498, 99.0), (240.186661, 74.0), (241.19455, 711.0), (242.198456, 287.0), (243.209686, 441.0), (244.210449, 82.0), (245.190491, 457.0), (245.225906, 2948.0), (245.385834, 76.0), (246.192383, 117.0), (246.226105, 364.0), (247.171127, 143.0), (249.184784, 2309.0), (250.181564, 276.0), (251.197952, 211.0), (252.203644, 131.0), (253.196136, 506.0), (255.210373, 243.0), (256.216736, 199.0), (257.189484, 75.0), (257.223419, 1321.0), (258.225891, 135.0), (259.205231, 373.0), (260.207001, 113.0), (261.190552, 125.0), (263.153076, 88.0), (263.200623, 1224.0), (264.20343, 174.0), (265.217224, 238.0), (267.211426, 329.0), (268.215698, 118.0), (269.213287, 94.0), (271.206451, 84.0), (273.214508, 204.0), (275.204834, 257.0), (275.23465, 113.0), (277.213287, 689.0), (278.213348, 68.0), (281.222382, 224.0), (283.209686, 84.0), (283.244324, 72.0), (285.218536, 171.0), (286.228241, 109.0), (289.213135, 371.0), (291.227783, 119.0), (292.229187, 133.0), (293.22467, 70.0), (295.238129, 147.0), (297.228577, 68.0), (297.263489, 213.0), (298.259827, 85.0), (299.271393, 257.0), (300.249146, 71.0), (301.214417, 72.0), (302.21167, 76.0), (303.22757, 343.0), (304.234406, 223.0), (317.246185, 134.0), (321.2547, 210.0), (323.271942, 9326.0), (324.276123, 1638.0), (325.282959, 218.0), (339.263275, 431.0), (340.271149, 220.0), (341.215912, 76.0), (341.282013, 5099.0), (342.283936, 1118.0), (343.259979, 89.0), (343.289886, 303.0), (357.280884, 864.0), (358.281494, 258.0), (359.08197, 91.0), (359.292847, 7532.0), (360.294922, 1793.0), (361.295807, 279.0), (362.301208, 117.0), (375.286469, 278.0), (377.289307, 93.0), (377.313293, 106.0), (378.201416, 84.0), (378.311768, 81.0), (379.102997, 75.0), (1998.415039, 78.0)]"
4124,CCMSLIB00000078164,5354,C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O,[M + H]+,Unknown (LCMS),P,,,478.185303,"[(45.208767, 216.0), (45.924858, 216.0), (46.261322, 156.0), (46.56641, 208.0), (46.652012, 180.0), (46.754025, 232.0), (47.107166, 176.0), (47.626316, 184.0), (47.851845, 144.0), (48.173176, 180.0), (48.480335, 156.0), (48.498352, 184.0), (48.534397, 192.0), (49.697693, 176.0), (49.832481, 152.0), (50.026558, 172.0), (50.171661, 152.0), (50.20409, 184.0), (50.735737, 184.0), (50.75275, 172.0), (51.197525, 152.0), (51.41993, 148.0), (51.562748, 208.0), (51.763027, 172.0), (51.988087, 148.0), (52.180565, 180.0), (52.213638, 152.0), (53.123619, 148.0), (53.196175, 212.0), (53.374878, 192.0), (53.801773, 148.0), (54.277279, 200.0), (54.30661, 200.0), (54.429882, 184.0), (54.679794, 140.0), (54.832962, 180.0), (55.063118, 204.0), (55.443333, 184.0), (55.542671, 200.0), (55.572342, 164.0), (56.594826, 168.0), (56.991638, 200.0), (57.563194, 160.0), 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(287.995758, 7.2), (288.065125, 4770.298828), (288.135376, 135.458328), (288.220917, 34.573978), (288.275909, 30.520161), (288.320038, 61.5), (288.344818, 29.022728), (288.386353, 30.964285), (288.409943, 25.226852), (288.446289, 14.0625), (288.497498, 27.208334), (288.571381, 20.125), (288.60495, 18.0), (288.646484, 6.25), (288.701813, 26.166666), (288.749084, 16.53125), (288.805939, 33.084461), (288.871002, 19.058823), (289.00705, 36.328949), (289.067322, 377.887573), (289.151917, 9.0), (289.203796, 30.266666), (289.243622, 20.032143), (289.386139, 30.852272), (289.421082, 32.266666), (289.440857, 9.125), (290.076813, 33.941177), (290.106842, 6.225), (290.286316, 21.390625), (290.50531, 41.681602), (291.907654, 15.041667), (425.895233, 9.25), (882.798035, 14.240385), (1178.356689, 17.204546)]"
4166,CCMSLIB00000478078,5386,CC(=O)C=CC1=C(C2=C(C=C1)NC(=O)C(C2(C3=CC=C(C=C3)OC)O)OC)O,[M + H]+,Q-ToF (LCMS),P,,,384.1441638440906,"[(107.049385, 852.0), (121.063171, 360.0), (122.07325, 948.0), (135.043472, 5136.0), (136.048477, 392.0), (136.973221, 2056.0), (143.050323, 372.0), (144.057617, 400.0), (149.057648, 264.0), (154.986069, 360.0), (156.047836, 584.0), (158.060684, 412.0), (162.052109, 580.0), (170.057251, 568.0), (171.064499, 404.0), (172.071075, 368.0), (173.055466, 580.0), (174.05835, 368.0), (184.040512, 404.0), (184.071869, 412.0), (186.053818, 1184.0), (192.077118, 444.0), (193.089493, 716.0), (198.054916, 3296.0), (199.061615, 4224.0), (200.067657, 880.0), (201.052124, 664.0), (204.081802, 700.0), (205.084778, 504.0), (206.068497, 416.0), (206.09314, 472.0), (207.070007, 616.0), (209.092926, 716.0), (211.071335, 368.0), (212.069183, 908.0), (213.07164, 444.0), (214.991608, 444.0), (215.085724, 452.0), (217.087265, 560.0), (218.075409, 456.0), (218.10199, 404.0), (219.089462, 344.0), (220.075333, 860.0), (221.084015, 3264.0), (222.058121, 260.0), (222.088211, 496.0), (223.065338, 320.0), (224.076462, 524.0), (225.053589, 596.0), (226.04953, 9844.0), (227.052292, 580.0), (228.061401, 656.0), (230.056351, 252.0), (231.070084, 1016.0), (232.076904, 1276.0), (233.082947, 1700.0), (234.05899, 708.0), (234.089188, 960.0), (235.06871, 324.0), (235.09787, 1052.0), (236.07048, 576.0), (236.106232, 4428.0), (237.04454, 860.0), (237.108109, 1632.0), (238.04364, 268.0), (238.083786, 348.0), (240.065826, 1948.0), (240.103271, 416.0), (241.07019, 980.0), (242.083572, 360.0), (243.069092, 448.0), (244.074478, 492.0), (245.082245, 1224.0), (246.090485, 2632.0), (247.093002, 1176.0), (248.068741, 3044.0), (249.078751, 9252.0), (250.08226, 2440.0), (251.05632, 516.0), (251.09491, 532.0), (252.065338, 7324.0), (253.067154, 616.0), (253.537262, 392.0), (256.072174, 412.0), (257.077881, 780.0), (259.062225, 10720.0), (260.069733, 9724.0), (261.074341, 1772.0), (261.812073, 408.0), (262.086792, 1328.0), (263.09314, 6884.0), (264.101654, 24408.0), (265.106903, 4804.0), (266.078369, 624.0), (266.11026, 524.0), (268.059235, 916.0), (270.094238, 356.0), (271.094574, 276.0), (273.076721, 2440.0), (274.048676, 372.0), (274.085876, 14240.0), (275.090057, 2988.0), (276.06546, 3556.0), (277.072693, 16988.0), (278.076904, 4612.0), (278.115662, 924.0), (279.078857, 536.0), (280.092926, 568.0), (280.136963, 416.0), (281.100067, 320.0), (282.237518, 452.0), (285.075348, 548.0), (288.070007, 560.0), (288.101044, 4164.0), (289.098328, 880.0), (290.07959, 2780.0), (290.114166, 1200.0), (291.088989, 23096.0), (292.096985, 153088.0), (293.008514, 364.0), (293.099518, 24664.0), (294.078888, 3864.0), (294.095703, 3440.0), (295.077301, 1380.0), (295.109955, 696.0), (298.107361, 268.0), (299.088562, 308.0), (301.071747, 1440.0), (303.087555, 800.0), (304.060822, 1112.0), (305.081421, 760.0), (306.111389, 8432.0), (307.114014, 1816.0), (308.090088, 3088.0), (308.975555, 2060.0), (309.096619, 2992.0), (316.096252, 3980.0), (317.087433, 824.0), (318.077179, 520.0), (319.083008, 4080.0), (320.085724, 1724.0), (320.12851, 392.0), (324.122498, 9716.0), (325.124786, 1812.0), (326.119232, 320.0), (326.983398, 328.0), (333.009491, 404.0), (333.092407, 304.0), (333.462952, 264.0), (333.99231, 292.0), (334.108154, 210468.0), (334.204071, 296.0), (334.499573, 276.0), (334.706421, 1052.0), (335.109985, 44612.0), (335.210846, 352.0), (335.564392, 304.0), (336.112976, 6228.0), (337.116058, 808.0), (337.211884, 276.0), (337.255249, 288.0), (348.122894, 2660.0), (349.124664, 956.0), (366.134521, 118328.0), (367.13678, 21796.0), (367.205231, 312.0), (367.677948, 344.0), (368.137756, 3372.0), (369.14151, 576.0), (369.259766, 304.0), (391.082581, 268.0), (424.121613, 292.0)]"
4254,CCMSLIB00000853852,5453,CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,783.4525332440905,"[(72.048347, 132.0), (73.022697, 93.0), (73.843903, 156.0), (75.0448, 169.0), (81.067955, 187.0), (85.011086, 181.0), (85.028313, 762.0), (87.040634, 112.0), (93.069756, 568.0), (94.071419, 170.0), (95.067299, 150.0), (95.087219, 1342.0), (96.087662, 89.0), (97.030128, 676.0), (97.062103, 82.0), (99.079803, 171.0), (105.069023, 155.0), (107.08564, 600.0), (109.025925, 98.0), (109.062515, 79.0), (109.102325, 1186.0), (109.177002, 61.0), (109.470985, 92.0), (110.103355, 354.0), (111.081482, 497.0), (115.038986, 901.0), (117.0644, 160.0), (119.084938, 1685.0), (120.089317, 177.0), (120.682388, 111.0), (121.069351, 248.0), (121.101334, 1632.0), (122.104561, 306.0), (123.080109, 133.0), (123.11853, 799.0), (124.084557, 132.0), (125.099258, 1312.0), (125.134003, 105.0), (126.101738, 143.0), (127.038666, 413.0), (131.061798, 115.0), (131.086395, 870.0), (133.052765, 302.0), (133.103241, 2474.0), (134.095123, 304.0), (135.099472, 119.0), (135.117737, 773.0), (137.094391, 101.0), (137.133362, 89.0), (139.109711, 225.0), (140.079437, 207.0), (143.088013, 371.0), (143.18454, 62.0), (144.074417, 104.0), (145.049622, 279.0), (145.102509, 1702.0), (146.104507, 226.0), (147.117203, 1015.0), (148.889877, 144.0), (149.102631, 493.0), (149.134445, 1716.0), (150.135223, 181.0), (150.808945, 195.0), (151.097076, 92.0), (151.114944, 210.0), (151.149292, 303.0), (152.115387, 130.0), (153.091217, 117.0), (154.655136, 123.0), (155.106781, 158.0), (157.106339, 109.0), (158.10405, 120.0), (159.09407, 546.0), (159.120483, 2549.0), (160.122437, 329.0), (161.133194, 2257.0), (161.163071, 183.0), (162.136932, 242.0), (163.060516, 342.0), (163.148331, 2062.0), (164.152664, 175.0), (165.124985, 513.0), (169.103363, 128.0), (170.116379, 239.0), (171.116257, 99.0), (172.026855, 91.0), (172.122314, 368.0), (173.133438, 2705.0), (174.097, 129.0), (174.139648, 206.0), (175.148926, 3115.0), (177.090042, 139.0), (177.163818, 2002.0), (178.167801, 365.0), (179.11171, 292.0), (179.14267, 298.0), (179.17746, 125.0), (181.032425, 171.0), (181.121414, 190.0), (185.13324, 535.0), (186.690048, 276.0), (187.111359, 142.0), (187.150345, 4628.0), (187.306229, 163.0), (188.151718, 283.0), (188.931137, 124.0), (189.163406, 4991.0), (189.601059, 267.0), (190.170471, 846.0), (190.773758, 74.0), (191.095947, 118.0), (191.121048, 375.0), (191.145615, 678.0), (191.179214, 1426.0), (191.385818, 66.0), (192.150742, 312.0), (192.183304, 209.0), (193.119431, 346.0), (193.162903, 674.0), (194.244568, 191.0), (195.181076, 104.0), (198.30275, 242.0), (199.150345, 1244.0), (200.127045, 185.0), (200.156036, 278.0), (200.679169, 228.0), (200.854843, 120.0), (201.125, 148.0), (201.164978, 6688.0), (202.167252, 803.0), (203.147446, 874.0), (203.180252, 3208.0), (203.86647, 148.0), (204.08934, 84.0), (204.182907, 295.0), (205.158264, 1077.0), (205.191483, 515.0), (206.163055, 248.0), (207.136444, 178.0), (207.172531, 743.0), (208.145035, 355.0), (209.132751, 117.0), (211.143997, 138.0), (213.125107, 107.0), (213.166306, 1591.0), (213.239944, 88.0), (214.166336, 255.0), (215.139114, 73.0), (215.181534, 1951.0), (216.169556, 97.0), (217.159927, 735.0), (218.196732, 81.0), (219.176102, 3762.0), (219.212036, 133.0), (219.297089, 105.0), (219.338852, 108.0), (219.524109, 81.0), (220.177078, 443.0), (220.555969, 76.0), (221.096268, 85.0), (221.153381, 711.0), (221.18898, 183.0), (222.181519, 151.0), (223.171844, 624.0), (224.139877, 84.0), (224.178101, 132.0), (225.168777, 342.0), (227.178635, 423.0), (228.19014, 211.0), (229.151657, 124.0), (229.196838, 541.0), (231.152649, 175.0), (231.176208, 1318.0), (231.209488, 344.0), (232.179489, 258.0), (232.218903, 186.0), (233.157516, 886.0), (233.191483, 290.0), (234.1064, 147.0), (234.154053, 169.0), (235.170227, 1439.0), (236.180939, 107.0), (237.18219, 237.0), (239.176453, 702.0), (240.918961, 68.0), (241.068344, 105.0), (241.165466, 232.0), (241.198715, 306.0), (241.286499, 152.0), (242.211899, 114.0), (242.659485, 96.0), (243.176605, 198.0), (245.191528, 96.0), (246.234512, 65.0), (247.168686, 2121.0), (248.175415, 120.0), (248.631378, 153.0), (249.192139, 510.0), (250.189301, 109.0), (251.183456, 97.0), (253.200317, 382.0), (254.202255, 125.0), (256.220093, 118.0), (257.158875, 112.0), (258.33783, 296.0), (258.808411, 60.0), (259.171417, 465.0), (261.182465, 1624.0), (261.223846, 172.0), (262.189392, 389.0), (263.181122, 120.0), (265.218719, 101.0), (267.218475, 513.0), (269.22757, 127.0), (271.202087, 88.0), (274.231323, 151.0), (275.010376, 142.0), (275.077881, 123.0), (275.197937, 349.0), (275.696289, 107.0), (276.207001, 121.0), (281.224091, 465.0), (282.227661, 211.0), (283.22226, 415.0), (284.248505, 64.0), (285.155548, 83.0), (285.207184, 67.0), (287.202209, 104.0), (290.235077, 249.0), (291.20517, 146.0), (294.233398, 349.0), (295.232086, 188.0), (296.10498, 103.0), (296.630402, 141.0), (297.258087, 177.0), (299.204193, 149.0), (301.214935, 101.0), (303.194794, 74.0), (315.235504, 111.0), (321.253052, 257.0), (323.208038, 101.0), (323.285187, 129.0), (325.225342, 157.0), (327.233246, 1564.0), (328.242493, 568.0), (329.245667, 224.0), (332.205139, 182.0), (333.255524, 114.0), (335.262238, 63.0), (336.243469, 159.0), (339.23642, 99.0), (340.247101, 169.0), (341.252472, 880.0), (342.244202, 299.0), (343.260651, 130.0), (345.173706, 107.0), (347.250641, 98.0), (348.278564, 194.0), (349.208923, 169.0), (349.293365, 379.0), (350.139801, 121.0), (351.229675, 124.0), (351.269867, 63.0), (353.247192, 453.0), (355.264801, 162.0), (357.281006, 205.0), (359.166809, 159.0), (361.921722, 97.0), (367.213318, 121.0), (367.25885, 86.0), (370.257507, 98.0), (377.322693, 1616.0), (378.312958, 261.0), (379.211639, 86.0), (379.332825, 305.0), (381.272156, 79.0), (389.269928, 56.0), (389.313629, 688.0), (390.324371, 285.0), (391.329407, 310.0), (393.248566, 118.0), (395.293793, 289.0), (395.331604, 459.0), (396.295715, 208.0), (396.342773, 216.0), (397.276611, 295.0), (397.347046, 148.0), (403.27951, 87.0), (403.308899, 88.0), (406.439636, 107.0), (407.24176, 106.0), (407.331665, 5190.0), (407.39624, 210.0), (408.272552, 123.0), (408.334381, 1108.0), (409.341217, 1140.0), (410.347809, 94.0), (411.33078, 130.0), (417.318634, 111.0), (423.329193, 2341.0), (424.33139, 506.0), (424.777557, 74.0), (425.298279, 283.0), (425.34848, 1303.0), (425.821869, 163.0), (426.293274, 160.0), (426.345917, 474.0), (427.349518, 434.0), (434.068115, 92.0), (435.262787, 384.0), (435.324432, 6035.0), (435.533356, 62.0), (436.142273, 132.0), (436.281067, 70.0), (436.331177, 1586.0), (437.334503, 158.0), (438.345093, 160.0), (438.691467, 63.0), (439.31488, 112.0), (441.334137, 830.0), (442.344238, 281.0), (444.358368, 93.0), (445.261078, 70.0), (451.327637, 172.0), (452.315338, 139.0), (453.173828, 53.0), (453.245361, 143.0), (453.339478, 6926.0), (453.404907, 61.0), (453.491089, 66.0), (454.251251, 127.0), (454.339966, 1279.0), (455.350342, 118.0), (456.358215, 180.0), (457.333313, 236.0), (459.352051, 119.0), (462.124725, 74.0), (471.234619, 98.0), (471.347961, 8313.0), (471.409302, 152.0), (471.620026, 89.0), (472.352112, 2265.0), (473.348389, 267.0), (475.458221, 168.0), (487.157745, 119.0), (489.352112, 254.0), (524.300171, 181.0), (529.181152, 57.0), (531.194641, 95.0), (531.376709, 125.0), (533.31543, 83.0), (544.712891, 121.0), (557.293884, 240.0), (581.342102, 102.0), (605.363403, 96.0), (612.982239, 61.0), (615.292175, 106.0), (615.388062, 455.0), (616.391663, 316.0), (618.432495, 206.0), (623.837402, 117.0), (631.369751, 117.0), (633.252991, 81.0), (633.299072, 130.0), (633.359314, 280.0), (633.408203, 1859.0), (634.397461, 327.0), (635.409668, 373.0), (640.822815, 127.0), (651.42627, 131.0), (662.323608, 180.0), (667.371033, 64.0), (686.971558, 117.0), (785.409912, 129.0), (1304.723022, 82.0), (1334.077148, 79.0), (1574.528931, 138.0), (1815.018433, 74.0)]"
4288,CCMSLIB00000845237,5478,COC1=C(C(=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)OC)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,655.1868760800905,"[(70.723801, 234.0), (71.049568, 180.0), (74.254585, 206.0), (75.849007, 189.0), (81.034416, 602.0), (83.006783, 167.0), (84.003517, 188.0), (84.606636, 221.0), (85.028404, 3614.0), (86.427071, 287.0), (87.045334, 203.0), (91.039444, 454.0), (94.080231, 304.0), (94.988617, 82.0), (96.888412, 132.0), (97.007149, 161.0), (97.028603, 989.0), (97.094749, 143.0), (97.726326, 173.0), (102.400124, 161.0), (103.041801, 140.0), (105.04615, 174.0), (105.563255, 195.0), (106.971947, 238.0), (109.027672, 810.0), (110.063271, 143.0), (112.216324, 116.0), (112.41468, 281.0), (113.615128, 127.0), (113.753632, 164.0), (115.038933, 205.0), (115.401573, 243.0), (115.970474, 281.0), (116.069084, 204.0), (117.055435, 229.0), (118.335793, 340.0), (119.98085, 186.0), (121.96582, 289.0), (127.038933, 681.0), (127.488525, 284.0), (130.039612, 184.0), (131.048508, 1658.0), (133.315796, 249.0), (134.038406, 184.0), (135.042801, 164.0), (137.021576, 338.0), (137.547028, 123.0), (137.997116, 165.0), (138.07959, 223.0), (138.176514, 179.0), (138.593994, 117.0), (139.134323, 194.0), (139.40802, 115.0), (140.011703, 161.0), (141.065399, 157.0), (141.556183, 193.0), (145.050598, 1832.0), (146.052505, 782.0), (146.18837, 125.0), (148.057495, 302.0), (148.929184, 66.0), (149.026566, 157.0), (149.055008, 276.0), (149.779266, 68.0), (153.02182, 235.0), (153.17601, 89.0), (154.02417, 180.0), (154.679382, 128.0), (155.049072, 126.0), (155.328186, 252.0), (156.280533, 221.0), (156.489288, 240.0), (156.802414, 170.0), (158.202545, 252.0), (159.043991, 144.0), (159.082764, 225.0), (160.008987, 211.0), (163.482025, 127.0), (166.058716, 137.0), (168.004944, 2820.0), (168.201599, 224.0), (169.014343, 829.0), (170.016891, 275.0), (170.073563, 166.0), (171.575333, 183.0), (172.054001, 209.0), (173.725906, 226.0), (174.054382, 169.0), (174.922745, 184.0), (175.040802, 192.0), (176.74736, 301.0), (177.459824, 245.0), (179.021255, 212.0), (180.03595, 180.0), (181.009933, 119.0), (182.022491, 116.0), (182.78421, 126.0), (183.026276, 680.0), (184.030701, 162.0), (184.486603, 210.0), (185.006348, 489.0), (185.057632, 164.0), (186.016418, 1728.0), (186.694077, 145.0), (187.018738, 216.0), (188.247589, 80.0), (188.401184, 288.0), (188.997528, 228.0), (189.496353, 197.0), (190.416412, 302.0), (191.060745, 139.0), (193.649353, 138.0), (194.018768, 969.0), (194.374725, 382.0), (195.025208, 155.0), (195.169373, 84.0), (197.055267, 167.0), (197.368011, 186.0), (199.035278, 68.0), (200.019455, 148.0), (200.496002, 274.0), (202.331161, 225.0), (205.298935, 101.0), (208.883545, 174.0), (211.037766, 258.0), (214.059509, 316.0), (218.082581, 163.0), (219.613846, 303.0), (225.399109, 95.0), (229.046753, 582.0), (229.572205, 111.0), (230.695526, 183.0), (232.436752, 269.0), (235.970398, 261.0), (238.37764, 208.0), (239.039429, 528.0), (239.81929, 206.0), (241.044174, 112.0), (242.047775, 358.0), (243.06955, 614.0), (243.222534, 400.0), (244.031342, 157.0), (244.435577, 326.0), (244.766296, 312.0), (245.04744, 2199.0), (246.047104, 185.0), (246.520905, 158.0), (246.916153, 232.0), (247.2901, 175.0), (249.904663, 395.0), (250.708176, 339.0), (251.854614, 154.0), (253.044891, 240.0), (253.550415, 536.0), (255.025757, 325.0), (255.101715, 240.0), (256.036682, 2118.0), (257.048981, 485.0), (259.053101, 433.0), (260.069672, 1648.0), (261.519592, 229.0), (263.482483, 262.0), (265.718964, 241.0), (266.55835, 169.0), (267.073212, 207.0), (269.063721, 277.0), (269.829224, 173.0), (270.003357, 244.0), (270.05249, 1159.0), (271.018005, 496.0), (271.058838, 4356.0), (271.209015, 224.0), (271.592285, 69.0), (272.066528, 724.0), (272.500488, 237.0), (273.037994, 9307.0), (273.386047, 185.0), (273.667114, 192.0), (273.966492, 88.0), (274.044128, 1328.0), (275.042847, 174.0), (275.090851, 1115.0), (275.586853, 364.0), (276.095856, 668.0), (276.182159, 116.0), (279.508179, 133.0), (280.381104, 94.0), (281.043152, 645.0), (281.639374, 83.0), (282.057068, 336.0), (283.023071, 172.0), (284.030518, 1196.0), (284.139648, 73.0), (285.02655, 618.0), (285.07428, 1011.0), (286.0354, 961.0), (286.074799, 280.0), (286.225952, 226.0), (287.055176, 1773.0), (288.062286, 1126.0), (289.218719, 79.0), (290.065155, 178.0), (290.38147, 191.0), (292.061859, 259.0), (296.739258, 257.0), (297.036255, 166.0), (297.272522, 119.0), (297.327789, 79.0), (298.048798, 6609.0), (298.128204, 262.0), (299.005737, 263.0), (299.052979, 8508.0), (299.127747, 83.0), (299.925537, 242.0), (300.059753, 911.0), (301.03479, 29502.0), (301.102295, 366.0), (301.288879, 84.0), (301.672943, 128.0), (301.940582, 207.0), (301.971893, 83.0), (302.038025, 3952.0), (302.10022, 142.0), (303.007538, 138.0), (303.035339, 204.0), (303.088257, 1478.0), (304.036774, 117.0), (304.834198, 67.0), (305.301666, 80.0), (306.769348, 291.0), (310.339203, 93.0), (311.307404, 274.0), (312.264099, 161.0), (312.429688, 194.0), (312.508606, 224.0), (312.552734, 348.0), (313.06546, 928.0), (314.075623, 112.0), (314.24176, 156.0), (314.330292, 76.0), (314.466125, 135.0), (314.644531, 107.0), (314.976135, 93.0), (315.049316, 6035.0), (315.251831, 101.0), (315.349915, 141.0), (315.385315, 209.0), (315.527679, 222.0), (315.56189, 147.0), (315.625793, 281.0), (315.666687, 397.0), (315.755768, 179.0), (315.787811, 497.0), (315.864227, 184.0), (315.913086, 214.0), (316.057617, 190984.0), (316.405182, 236.0), (316.491486, 134.0), (316.628235, 324.0), (316.742737, 101.0), (316.800201, 132.0), (316.971039, 131.0), (317.004181, 180.0), (317.061859, 27814.0), (317.320984, 103.0), (317.384491, 66.0), (317.62854, 128.0), (317.723724, 140.0), (317.756958, 230.0), (318.064819, 2997.0), (318.126495, 80.0), (318.204712, 76.0), (318.365753, 91.0), (318.659088, 85.0), (318.9729, 219.0), (319.166443, 141.0), (319.42157, 126.0), (320.216248, 136.0), (320.485077, 278.0), (320.836151, 197.0), (321.143616, 70.0), (326.629883, 112.0), (327.071564, 76.0), (327.458557, 72.0), (327.740112, 254.0), (328.113434, 89.0), (328.248627, 93.0), (328.289642, 95.0), (328.318359, 143.0), (328.557373, 105.0), (328.839081, 98.0), (328.921051, 129.0), (329.021484, 73.0), (329.240265, 230.0), (329.481293, 248.0), (329.574402, 70.0), (329.605743, 166.0), (329.656769, 112.0), (329.762787, 562.0), (329.9617, 167.0), (330.027954, 341.0), (330.059723, 388.0), (330.098755, 130.0), (330.220978, 564.0), (330.359772, 225.0), (330.556061, 201.0), (330.590485, 171.0), (330.650757, 150.0), (330.751099, 896.0), (330.837524, 433.0), (330.908691, 933.0), (330.94574, 802.0), (331.081696, 751911.0), (331.192627, 1054.0), (331.252258, 131.0), (331.304626, 271.0), (331.334991, 393.0), (331.366577, 275.0), (331.400208, 521.0), (331.444946, 413.0), (331.479034, 715.0), (331.559296, 386.0), (331.584351, 442.0), (331.71698, 288.0), (331.763275, 420.0), (331.814056, 337.0), (331.931671, 273.0), (331.992096, 312.0), (332.084747, 109656.0), (332.186737, 151.0), (332.223755, 178.0), (332.252777, 208.0), (332.306366, 319.0), (332.358368, 291.0), (332.557556, 96.0), (332.85202, 156.0), (333.029846, 335.0), (333.087463, 8824.0), (333.362274, 110.0), (333.514038, 214.0), (333.662201, 149.0), (333.86499, 155.0), (334.010529, 239.0), (334.086487, 477.0), (334.148926, 297.0), (334.198425, 330.0), (334.265381, 143.0), (334.320312, 174.0), (334.386475, 342.0), (334.44101, 217.0), (334.508667, 110.0), (334.541534, 123.0), (334.77536, 122.0), (334.997772, 129.0), (335.091125, 70.0), (335.373932, 306.0), (335.45697, 272.0), (335.529449, 84.0), (338.976593, 87.0), (341.517273, 126.0), (342.934296, 173.0), (343.45401, 97.0), (344.106415, 65.0), (344.751404, 93.0), (349.817719, 158.0), (351.861145, 68.0), (357.018524, 155.0), (357.10022, 147.0), (360.220673, 240.0), (367.080933, 84.0), (373.088226, 164.0), (373.172791, 121.0), (395.009918, 149.0), (457.117218, 112.0), (476.137512, 82.0), (479.493774, 88.0), (492.590302, 254.0), (492.970764, 243.0), (493.069733, 782.0), (493.136475, 26186.0), (493.224792, 105.0), (493.608582, 138.0), (493.837982, 121.0), (494.034668, 131.0), (494.087433, 797.0), (494.143402, 4488.0), (495.144073, 546.0), (497.311707, 130.0), (497.424683, 94.0), (498.651245, 102.0), (499.49231, 88.0), (499.690186, 161.0), (569.277283, 72.0), (583.014221, 78.0), (637.383179, 91.0), (655.17572, 1092.0), (656.184326, 321.0), (657.376282, 193.0), (1028.227539, 113.0), (1127.803711, 84.0), (1509.23999, 163.0), (1606.688232, 96.0), (1862.478271, 152.0)]"
4301,CCMSLIB00000085915,5489,CN1C=NC2=C1C(=O)N(C(=O)N2C)CC#C,[M + H]+,Unknown (LCMS),P,,,219.088211,"[(47.127083, 188.0), (48.91317, 204.0), (49.042713, 88.0), (49.659344, 152.0), (50.753738, 152.0), (51.390987, 180.0), (51.468067, 84.0), (52.124138, 164.0), (53.123287, 172.0), (54.227154, 92.0), (54.444786, 72.0), (54.528038, 176.0), (54.617733, 100.0), (56.447998, 140.0), (59.081543, 116.0), (59.19175, 152.0), (59.361847, 140.0), (63.186356, 180.0), (63.246494, 236.0), (63.800137, 144.0), (64.413689, 96.0), (64.543144, 144.0), (64.92749, 160.0), (65.300102, 48.0), (67.285263, 168.0), (68.273361, 244.0), (70.444801, 144.0), (72.223343, 212.0), (74.65731, 104.0), (75.642532, 180.0), (79.452744, 136.0), (80.117661, 212.0), (80.438667, 164.0), (82.736244, 236.0), (82.90107, 248.0), (83.205811, 60.0), (84.346245, 212.0), (84.452301, 232.0), (85.487076, 144.0), (86.295029, 128.0), (86.398598, 160.0), (87.292641, 144.0), (89.282494, 144.0), (90.225327, 184.0), (92.391579, 284.0), (92.78611, 144.0), (92.83213, 48.0), (92.983696, 160.0), (93.799255, 196.0), (94.051949, 144.0), (94.678398, 180.0), (95.023445, 136.0), (95.040909, 36.0), (95.12825, 180.0), (96.497879, 132.0), (96.595665, 164.0), (96.928505, 176.0), (98.678398, 224.0), (98.692238, 100.0), (98.719925, 224.0), (99.099991, 128.0), (99.649597, 172.0), (99.685989, 204.0), (99.812592, 156.0), (99.87027, 64.0), (99.931938, 200.0), (102.70668, 176.0), (103.05999, 260.0), (103.074135, 100.0), (103.235855, 136.0), (105.904152, 164.0), (106.464081, 128.0), (107.061615, 188.0), (107.165543, 48.0), (107.877586, 104.0), (108.05249, 124.0), (108.065788, 420.0), (109.000969, 216.0), (109.039146, 580.0), (109.064629, 184.0), (109.729492, 176.0), (109.938087, 128.0), (110.071358, 2124.0), (110.132256, 88.0), (110.240906, 156.0), (111.051147, 224.0), (111.071587, 524.0), (112.976517, 180.0), (113.061157, 120.0), (113.321625, 164.0), (113.465752, 184.0), (115.057175, 88.0), (116.93071, 84.0), (117.042656, 84.0), (117.062042, 188.0), (117.21714, 116.0), (117.370193, 192.0), (118.47683, 112.0), (118.682739, 104.0), (119.051643, 208.0), (119.734543, 224.0), (120.057091, 152.0), (121.062393, 176.0), (122.074081, 164.0), (123.042686, 2000.0), (123.109856, 64.0), (123.720139, 96.0), (124.050713, 376.0), (124.070175, 68.0), (124.167747, 36.0), (125.787621, 208.0), (130.026199, 56.0), (130.976624, 40.0), (131.293442, 188.0), (133.062302, 136.0), (134.039871, 144.0), (135.069595, 144.0), (136.052216, 436.0), (136.205444, 192.0), (137.056961, 156.0), (137.957886, 56.0), (138.037888, 220.0), (138.066299, 9568.0), (138.103317, 208.0), (138.205811, 32.0), (138.283035, 72.0), (138.311127, 32.0), (138.653091, 92.0), (138.934479, 48.0), (139.068405, 648.0), (139.865082, 96.0), (140.154755, 72.0), (140.909805, 44.0), (140.957062, 160.0), (141.910995, 44.0), (141.948944, 36.0), (148.083755, 356.0), (148.200348, 72.0), (148.858261, 292.0), (149.092499, 200.0), (150.062744, 160.0), (151.057617, 260.0), (156.098328, 140.0), (158.071564, 280.0), (159.059067, 140.0), (161.042221, 152.0), (163.063416, 292.0), (163.179611, 60.0), (165.076752, 144.0), (179.05661, 136.0), (181.070755, 472.0), (181.892014, 136.0), (186.91922, 144.0), (188.391571, 156.0), (200.13887, 136.0), (204.060913, 144.0), (219.088211, 1372.0), (219.458191, 76.0), (220.523911, 68.0), (249.35257, 116.0), (334.972992, 196.0), (368.698456, 60.0), (368.72522, 104.0), (624.776611, 92.0), (889.050232, 180.0), (962.298157, 52.0), (1052.287598, 228.0), (1058.249023, 124.0), (1061.787354, 160.0), (1066.533691, 180.0), (1115.828857, 88.0), (1126.879639, 176.0), (1157.749756, 192.0), (1165.265747, 148.0), (1170.871094, 196.0), (1181.403564, 244.0), (1185.251587, 240.0), (1222.028442, 172.0), (1225.7677, 208.0), (1238.602295, 140.0), (1251.327759, 160.0), (1264.295288, 156.0), (1284.888184, 172.0), (1288.422241, 208.0), (1309.584473, 204.0), (1311.335449, 136.0), (1330.737671, 232.0), (1331.529175, 216.0), (1334.370483, 228.0), (1372.475464, 148.0), (1376.711304, 228.0), (1395.332764, 156.0), (1402.032227, 180.0), (1408.732788, 180.0), (1416.842529, 124.0), (1417.374512, 136.0), (1418.791138, 104.0), (1425.990112, 124.0), (1429.871094, 236.0), (1432.898193, 84.0), (1438.69043, 120.0), (1445.364502, 184.0), (1447.014526, 212.0), (1455.704346, 252.0), (1456.980469, 232.0), (1459.306152, 160.0), (1499.805664, 152.0)]"
4304,CCMSLIB00000852380,5491,CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCC(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C)C(C)C4=CC=CC=C4)C(C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,773.4344725840905,"[(69.941284, 157.0), (70.027115, 169.0), (70.063805, 2825.0), (70.114052, 79.0), (70.177376, 117.0), (70.388321, 126.0), (70.465714, 93.0), (70.493263, 233.0), (70.902199, 61.0), (71.059631, 1224.0), (71.080437, 257.0), (71.434624, 86.0), (71.469566, 100.0), (71.683075, 112.0), (71.733765, 252.0), (71.925537, 244.0), (71.981323, 290.0), (72.043549, 255.0), (72.079842, 54234.0), (72.135933, 86.0), (72.26651, 67.0), (72.587135, 113.0), (72.715904, 100.0), (72.757782, 141.0), (73.011932, 229.0), (73.083374, 3209.0), (73.109245, 48.0), (73.133057, 32.0), (73.151108, 202.0), (73.402893, 22.0), (73.424225, 50.0), (73.458229, 256.0), (73.490868, 51.0), (73.507103, 81.0), (73.521294, 125.0), (73.590691, 276.0), (73.669754, 26.0), (73.690071, 143.0), (73.813515, 23.0), (73.916557, 191.0), (74.065666, 155.0), (74.108467, 99.0), (74.164429, 168.0), (74.43808, 95.0), (74.683128, 137.0), (74.706932, 72.0), (75.055115, 178.0), (75.195839, 205.0), (75.273972, 160.0), (75.402092, 113.0), (75.848114, 215.0), (75.863167, 160.0), (75.92041, 132.0), (75.975899, 101.0), (76.238373, 164.0), (76.588081, 76.0), (76.608902, 199.0), (77.141045, 144.0), (77.244644, 189.0), (77.485069, 150.0), (78.145157, 37.0), (78.345695, 305.0), (78.676018, 170.0), (78.984215, 189.0), (79.088371, 142.0), (79.285172, 202.0), (79.418152, 35.0), (79.579498, 128.0), (80.141975, 207.0), (80.165253, 23.0), (80.433449, 138.0), (80.61689, 152.0), (80.764259, 118.0), (80.827469, 246.0), (80.879494, 113.0), (81.067085, 99.0), (81.284531, 134.0), (81.831062, 103.0), (81.864777, 143.0), (81.945114, 269.0), (82.001839, 52.0), (82.064873, 488.0), (82.276314, 121.0), (82.975838, 84.0), (83.820114, 107.0), (83.875465, 177.0), (83.950226, 37.0), (84.043388, 377.0), (84.064919, 337.0), (84.080544, 275.0), (84.098228, 340.0), (84.241753, 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104.0), (1437.440308, 55.0), (1525.977905, 168.0), (1533.105591, 43.0), (1552.465088, 231.0), (1558.856079, 75.0), (1572.517456, 244.0), (1583.310181, 170.0), (1602.43689, 25.0), (1605.606567, 71.0), (1628.956909, 83.0), (1635.994019, 228.0), (1638.397705, 72.0), (1648.071045, 148.0), (1696.060059, 95.0), (1700.153442, 70.0), (1702.195923, 87.0), (1705.402222, 182.0), (1734.55249, 131.0), (1736.754517, 201.0), (1769.41333, 105.0), (1801.158691, 272.0), (1801.912598, 209.0), (1803.787964, 36.0), (1805.882446, 190.0), (1809.965088, 173.0), (1817.435913, 150.0), (1828.305908, 24.0), (1844.083252, 151.0), (1857.177002, 273.0), (1865.453613, 174.0), (1865.931641, 50.0), (1874.155884, 318.0), (1876.546631, 103.0), (1881.933105, 190.0), (1882.65625, 117.0), (1888.865112, 151.0), (1896.984863, 170.0), (1897.767944, 198.0), (1905.931396, 123.0), (1924.821533, 175.0), (1928.540283, 193.0), (1935.10083, 169.0), (1938.013062, 229.0), (1940.987793, 110.0), (1951.776489, 226.0), (1957.414185, 244.0), (1960.359863, 145.0), (1967.350464, 52.0), (1973.244873, 171.0), (1985.411621, 58.0), (1985.696167, 178.0), (1986.169556, 87.0), (1990.26123, 221.0), (2002.860718, 187.0)]"
4329,CCMSLIB00000577677,5511,CCCCCC(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(CC(=O)NC(C)C(=O)NC(CC(C)C)C(CC(=O)O)O)O,[M + H]+,Unknown (LCMS),P,,,700.4855051120906,"[(158.120972, 408.0), (176.130432, 720.0), (186.114502, 352.0), (198.15123, 788.0), (211.147049, 736.0), (229.152145, 1284.0), (239.179245, 920.0), (240.173279, 456.0), (247.163483, 856.0), (257.184906, 948.0), (297.216003, 772.0), (300.225891, 812.0), (310.206909, 480.0), (328.216888, 424.0), (351.226074, 356.0), (368.254395, 816.0), (369.250305, 340.0), (386.255646, 340.0), (396.246399, 628.0), (404.267242, 1520.0), (405.282898, 424.0), (454.322937, 648.0), (467.319733, 416.0), (485.326416, 1684.0), (486.325226, 604.0), (497.367249, 656.0), (498.368469, 408.0), (503.333252, 588.0), (504.294617, 628.0), (507.343597, 1228.0), (508.356598, 404.0), (525.360962, 956.0), (664.457092, 392.0), (682.472046, 4784.0), (683.472351, 1956.0), (684.480225, 436.0), (700.469604, 440.0)]"
4374,CCMSLIB00003140176,5545,CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,[M + H]+,Ion Trap (LCMS),P,,,771.5170616820906,"[(159.752289, 15.205585), (161.037933, 18.525354), (166.03215, 15.497982), (168.079437, 13.093722), (171.090912, 31.924568), (173.256927, 14.447952), (175.044449, 31.980143), (176.243637, 16.346064), (177.160095, 42.977028), (182.755936, 11.208909), (184.062531, 586.113098), (185.014923, 192.692261), (187.046906, 14.508242), (189.040268, 66.431778), (191.093674, 43.780041), (194.979889, 570.376892), (195.938019, 198.308136), (197.035095, 108.903366), (199.044754, 23.10948), (201.149658, 11.671165), (203.210983, 95.389839), (205.174622, 16.405968), (206.070648, 13.578691), (211.127838, 43.399261), (212.122375, 8.425534), (213.385361, 14.008115), (214.29837, 30.972147), (220.059174, 5.089322), (223.037491, 28.487425), (225.751923, 14.378645), (227.176254, 7.605004), (229.173401, 65.117111), (230.080505, 11.808407), (233.390045, 9.629623), 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80.0), (582.470581, 172.0), (583.426819, 116.0), (584.085571, 68.0), (584.335754, 124.0), (585.1828, 88.0), (585.428345, 84.0), (586.748596, 92.0), (588.036499, 84.0), (588.992432, 60.0), (589.673706, 88.0), (590.471436, 48.0), (598.76062, 40.0), (602.164734, 60.0), (603.039246, 88.0), (607.524475, 84.0), (607.598022, 92.0), (607.759949, 128.0), (612.449768, 36.0), (613.504272, 68.0), (614.43634, 80.0), (616.974731, 32.0), (621.43689, 92.0), (624.352661, 44.0), (626.253845, 84.0), (627.624268, 144.0), (632.274841, 88.0), (636.149231, 32.0), (640.745605, 108.0), (641.531799, 104.0), (643.226685, 132.0), (643.373047, 84.0), (644.878296, 48.0), (648.279175, 64.0), (649.277832, 52.0), (651.821045, 68.0), (659.230164, 92.0), (660.513428, 64.0), (661.004517, 96.0), (661.787659, 112.0), (664.86322, 72.0), (666.717102, 76.0), (668.172241, 132.0), (672.459412, 72.0), (673.161499, 48.0), (676.692932, 60.0), (679.725037, 48.0), (683.289307, 44.0), (684.98114, 72.0), (686.63855, 100.0), 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(933.636047, 76.0), (933.897583, 36.0), (942.028748, 80.0), (944.675598, 20.0), (959.530823, 168.0), (964.543396, 104.0), (965.241943, 52.0), (979.727844, 204.0), (997.549988, 124.0), (997.857971, 124.0), (998.392456, 104.0), (999.411499, 132.0), (1009.737732, 48.0), (1025.132324, 48.0), (1026.891846, 160.0), (1027.044922, 44.0), (1042.692383, 100.0), (1043.180908, 104.0), (1049.064453, 152.0), (1052.335205, 136.0), (1056.820679, 216.0), (1058.367554, 108.0), (1060.758057, 96.0), (1099.94751, 52.0), (1107.66272, 100.0), (1121.444458, 164.0), (1139.901489, 112.0), (1149.341797, 88.0), (1170.353516, 112.0), (1177.226685, 104.0), (1180.828125, 60.0), (1211.471924, 52.0), (1221.426025, 188.0), (1225.44812, 72.0), (1231.434692, 36.0), (1234.111084, 88.0), (1258.985718, 160.0), (1265.958252, 148.0), (1266.942749, 176.0), (1272.893188, 116.0), (1288.705566, 108.0), (1289.305786, 208.0), (1290.671021, 148.0), (1302.797363, 136.0), (1310.480713, 140.0), (1315.204102, 220.0), (1316.438599, 104.0), (1320.941162, 100.0), (1328.619751, 164.0), (1333.121338, 84.0), (1342.57019, 76.0), (1343.883179, 40.0), (1347.650513, 68.0), (1349.945557, 216.0), (1361.318359, 48.0), (1363.617676, 156.0), (1365.293945, 60.0), (1366.890137, 92.0), (1372.237427, 196.0), (1373.660645, 148.0), (1374.236084, 112.0), (1375.608765, 172.0), (1392.044678, 80.0), (1404.15979, 240.0), (1407.241455, 88.0), (1419.227417, 124.0), (1419.339844, 48.0), (1424.946411, 124.0), (1425.276978, 172.0), (1433.930786, 56.0), (1438.554443, 28.0), (1444.168457, 108.0), (1453.873291, 176.0), (1456.834351, 196.0), (1457.145874, 124.0), (1459.31189, 96.0), (1464.539673, 132.0), (1471.616333, 88.0), (1492.071899, 20.0), (1499.684692, 148.0)]"
4468,CCMSLIB00000853611,5620,CC1=CC(=C2C(=C1)OC3=C2C(=C(C(=C3)O)CC=C(C)C)C)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,297.1485209520905,"[(70.071701, 343.0), (80.498253, 66.0), (85.624268, 194.0), (86.240425, 120.0), (91.055862, 145.0), (97.161163, 199.0), (98.891533, 85.0), (103.054657, 226.0), (105.041779, 297.0), (106.835556, 175.0), (110.41967, 207.0), (113.58622, 59.0), (115.055511, 125.0), (116.050827, 103.0), (117.070763, 414.0), (119.085068, 129.0), (121.014862, 144.0), (123.109612, 159.0), (126.365585, 202.0), (128.061905, 1791.0), (129.069168, 1839.0), (130.076157, 252.0), (131.051712, 452.0), (131.086868, 238.0), (141.069931, 2126.0), (142.054565, 98.0), (142.077988, 4802.0), (143.049835, 134.0), (143.082596, 1456.0), (144.056091, 415.0), (145.062408, 873.0), (146.075058, 127.0), (148.053513, 109.0), (152.062943, 2024.0), (152.280075, 194.0), (152.600555, 123.0), (153.069351, 1362.0), (153.261627, 52.0), (154.076965, 668.0), (155.052322, 796.0), (155.086884, 335.0), (156.059525, 215.0), (156.083191, 101.0), (157.064468, 892.0), (157.102295, 834.0), (158.070663, 238.0), (158.104568, 127.0), (159.079071, 551.0), (160.04837, 176.0), (161.063248, 687.0), (162.173431, 183.0), (163.028702, 125.0), (165.071793, 1745.0), (166.0784, 1452.0), (167.084244, 1584.0), (167.351349, 51.0), (168.055481, 441.0), (169.064362, 1756.0), (169.108017, 158.0), (169.328659, 200.0), (169.985764, 66.0), (170.074265, 2064.0), (170.2668, 136.0), (171.045181, 288.0), (171.081055, 1090.0), (172.088516, 164.0), (172.40744, 69.0), (173.059525, 244.0), (174.072372, 100.0), (179.066895, 103.0), (180.060959, 257.0), (181.066437, 1176.0), (182.076553, 104.0), (182.593277, 188.0), (182.63356, 107.0), (183.047302, 179.0), (183.078033, 1117.0), (184.05304, 367.0), (184.090469, 570.0), (185.06572, 417.0), (185.09581, 1293.0), (186.065567, 295.0), (186.102554, 122.0), (187.084244, 142.0), (187.998337, 182.0), (188.047363, 172.0), (192.962143, 144.0), (193.057144, 205.0), (195.081558, 3751.0), (196.009933, 100.0), (196.089432, 567.0), (196.330093, 138.0), (196.995255, 220.0), (197.023026, 396.0), (197.06134, 4815.0), (197.154648, 145.0), (198.068451, 13313.0), (199.072388, 1031.0), (200.086563, 378.0), (200.81134, 78.0), (201.093765, 616.0), (202.549606, 70.0), (204.087143, 91.0), (208.058182, 147.0), (208.557922, 141.0), (209.064987, 196.0), (211.019043, 183.0), (211.075577, 4424.0), (211.78862, 270.0), (212.082626, 1084.0), (212.129089, 181.0), (212.578018, 67.0), (212.602402, 179.0), (213.057968, 3098.0), (213.091614, 35432.0), (213.143265, 222.0), (213.176788, 141.0), (213.200455, 366.0), (213.282974, 91.0), (213.319199, 148.0), (213.358704, 166.0), (213.610519, 65.0), (214.064529, 9194.0), (214.092819, 3110.0), (214.181213, 60.0), (215.065964, 1212.0), (215.864456, 63.0), (216.085281, 156.0), (216.547119, 75.0), (221.068161, 230.0), (223.088501, 333.0), (224.073486, 230.0), (225.092743, 588.0), (225.907806, 55.0), (226.058762, 318.0), (226.098923, 174.0), (227.070953, 2574.0), (227.196564, 74.0), (227.924026, 179.0), (228.035889, 253.0), (228.079437, 5604.0), (228.508804, 170.0), (228.718201, 75.0), (229.086624, 14008.0), (229.35524, 94.0), (230.093338, 519.0), (230.695129, 78.0), (230.926682, 122.0), (231.644836, 80.0), (235.070343, 61.0), (238.085541, 105.0), (239.085541, 208.0), (240.076157, 237.0), (240.783661, 93.0), (241.008514, 143.0), (241.087021, 56682.0), (241.231003, 149.0), (241.271637, 79.0), (241.687561, 248.0), (242.035645, 174.0), (242.090515, 5571.0), (243.077194, 127.0), (243.884979, 144.0), (253.083466, 119.0), (254.120483, 122.0), (256.402679, 80.0), (261.894348, 66.0), (265.08429, 66.0), (266.097504, 125.0), (268.101868, 113.0), (282.124542, 494.0), (286.376648, 72.0), (297.087677, 99.0), (297.150482, 6103.0), (298.150635, 348.0), (421.356903, 123.0), (1462.075928, 154.0), (1612.026489, 201.0), (1854.345337, 135.0), (1963.148682, 111.0), (1965.776855, 198.0)]"
4668,CCMSLIB00000224037,5770,CC1(COC(=N1)C2=CC(=CC=C2)F)C,[M + H]+,Q-ToF (LCMS),P,,,194.09756867609053,"[(122.039398, 4243.0), (123.023972, 7844.0), (124.026604, 520.0), (140.049728, 3905.0), (141.052155, 248.0), (145.063416, 260.0), (194.096558, 1004.0), (198.783966, 116.0), (297.681641, 216.0), (504.574005, 129.0), (765.731934, 543.0), (765.949463, 126.0), (1081.173218, 155.0), (1259.252441, 123.0)]"
4710,CCMSLIB00000847391,2710,CC1=CC(=O)CC(C1C=CC(C)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O)(C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,503.2486884880905,"[(70.237625, 152.0), (73.027466, 242.0), (78.864563, 231.0), (79.053535, 309.0), (79.645981, 289.0), (81.030067, 159.0), (81.068153, 1985.0), (83.089363, 560.0), (85.026573, 1223.0), (85.066841, 195.0), (86.351707, 175.0), (87.043404, 256.0), (91.052086, 602.0), (93.069145, 598.0), (94.071693, 134.0), (95.051224, 432.0), (95.091454, 278.0), (95.703575, 218.0), (97.02774, 745.0), (97.061531, 237.0), (98.977333, 134.0), (100.707184, 176.0), (102.09137, 147.0), (104.502678, 366.0), (105.042618, 115.0), (105.064468, 434.0), (106.07093, 155.0), (106.344528, 169.0), (107.047516, 163.0), (107.085785, 6835.0), (108.054207, 294.0), (108.078712, 279.0), (109.065819, 1651.0), (109.100609, 1572.0), (110.071976, 188.0), (110.102951, 148.0), (115.028488, 99.0), (115.061104, 453.0), (117.071075, 1109.0), (118.070557, 143.0), (119.062721, 1007.0), (119.087074, 1458.0), (119.956268, 243.0), (120.06469, 119.0), (121.063232, 536.0), (121.101448, 3777.0), (121.616318, 254.0), (122.072853, 982.0), (122.099503, 121.0), (123.083443, 504.0), (125.095947, 340.0), (126.850311, 183.0), (127.100998, 139.0), (130.074783, 161.0), (131.085022, 366.0), (132.091278, 178.0), (132.836594, 100.0), (132.995758, 86.0), (133.05098, 466.0), (133.101227, 41400.0), (134.049561, 287.0), (134.104065, 2861.0), (134.98494, 87.0), (135.080933, 13520.0), (135.112305, 566.0), (135.18544, 148.0), (136.082748, 877.0), (136.749786, 232.0), (137.095901, 47253.0), (137.158508, 110.0), (138.09877, 3601.0), (144.099686, 442.0), (145.099228, 678.0), (146.188736, 102.0), (147.114639, 253.0), (148.119125, 171.0), (149.097015, 350.0), (149.132584, 7952.0), (149.689087, 101.0), (150.080673, 258.0), (150.110046, 179.0), (150.137192, 681.0), (151.112427, 365.0), (161.10495, 151.0), (161.135132, 252.0), (163.149826, 2331.0), (164.152466, 399.0), (165.123245, 163.0), (173.132492, 3286.0), (174.136261, 582.0), (190.264725, 132.0), (190.587036, 259.0), (190.886169, 241.0), (191.143509, 32153.0), (191.441406, 140.0), (192.062744, 191.0), (192.147308, 3360.0), (193.160904, 187.0), (193.642502, 127.0), (193.693161, 154.0), (193.807343, 91.0), (197.080994, 158.0), (208.860916, 156.0), (208.992172, 164.0), (209.075989, 328.0), (209.119827, 164.0), (209.154724, 10405.0), (209.697464, 102.0), (210.158859, 1744.0), (245.079361, 183.0), (259.09549, 78.0), (270.076813, 86.0), (287.169373, 287.0), (307.25174, 226.0), (371.231598, 239.0), (417.046387, 305.0), (802.365906, 134.0), (1457.195435, 207.0), (1518.05835, 179.0), (1872.677734, 304.0), (1891.073975, 147.0), (1906.966675, 92.0), (1964.89978, 133.0), (1974.97644, 213.0)]"
4730,CCMSLIB00003134852,5813,CCC(C)C(C(=O)O)NC(=O)C(CC1=CN=CN1)N,[M + H]+,Q-ToF (LCMS),P,,,269.1608169520905,"[(52.400452, 1066.934082), (54.341194, 1034.391724), (55.054592, 1279.66626), (56.049957, 2610.375244), (57.070244, 1209.40918), (60.044788, 1642.385742), (62.281136, 873.203979), (69.070053, 1419.375366), (70.065353, 14850.597656), (70.571136, 1181.461304), (72.081009, 12863.34375), (73.084023, 1471.462769), (74.060287, 4769.841309), (81.044807, 1200.460449), (81.070503, 1402.545166), (83.060448, 22859.210938), (83.085106, 1208.30896), (84.044334, 5299.51416), (84.080795, 14203.370117), (86.096443, 26008.361328), (87.055168, 1514.631958), (87.099869, 1336.857544), (89.059753, 4281.137207), (93.044708, 16519.347656), (94.076263, 965.19165), (95.060425, 6653.005859), (103.039177, 5595.958496), (105.069908, 1267.045898), (110.071365, 1055102.0), (111.055435, 2166.733154), (111.068138, 9181.298828), (111.074715, 67520.195312), (112.087158, 1547.460205), (116.07148, 3083.894287), (119.041214, 1169.991577), (120.080727, 9502.580078), (121.039726, 5239.20459), (121.084785, 2637.499268), (122.070625, 1448.864868), (129.102356, 4784.635254), (130.050232, 1659.229736), (130.086365, 4882.564453), (132.101654, 2029.117188), (133.085663, 1902.855957), (136.076309, 9310.527344), (136.085114, 1327.171509), (137.046036, 9331.536133), (137.059021, 1059.452881), (138.055664, 2479.032227), (138.066345, 52136.160156), (139.050552, 1249.048462), (139.069748, 2182.062744), (147.113129, 2283.085938), (152.057831, 1150.197876), (152.071732, 1136.849854), (156.076813, 88069.625), (157.080032, 6305.759277), (157.10881, 1822.084595), (166.061295, 5806.601074), (178.133865, 36544.398438), (179.136948, 2699.321045), (188.107285, 2055.807373), (206.129456, 7056.682617), (207.122559, 1251.539917), (211.10614, 1049.827881), (211.146393, 1321.577759), (223.155365, 117768.546875), (224.158554, 20522.28125), (234.123886, 5169.627441), (235.119049, 1229.434082), (251.149841, 109269.695312), (252.153992, 19889.873047), (253.126984, 1879.923218), (269.160431, 232848.671875), (270.13562, 2905.05127), (270.163849, 42471.636719), (270.19101, 1635.081055), (271.115356, 5310.38623), (271.164825, 5089.177246)]"
4737,CCMSLIB00000085584,5819,COC1=NC(=NC2=C1NC=N2)N,[M + H]+,Unknown (LCMS),P,,,166.070892,"[(45.910126, 116.0), (55.744644, 152.0), (58.670849, 212.0), (59.705936, 160.0), (60.364422, 220.0), (63.606205, 144.0), (64.368805, 200.0), (67.191925, 112.0), (67.345367, 204.0), (68.419441, 172.0), (68.887787, 156.0), (68.953873, 132.0), (71.8815, 60.0), (74.402298, 200.0), (74.67379, 164.0), (77.708656, 72.0), (79.542267, 192.0), (80.496544, 140.0), (85.417671, 124.0), (86.669373, 156.0), (88.942757, 228.0), (92.024803, 152.0), (93.010704, 140.0), (93.570107, 148.0), (94.036598, 176.0), (95.221481, 172.0), (95.353592, 144.0), (96.611267, 216.0), (96.928444, 144.0), (98.62883, 164.0), (101.919174, 180.0), (103.308281, 236.0), (105.788956, 160.0), (105.85038, 212.0), (107.036255, 660.0), (108.039818, 216.0), (108.137573, 140.0), (108.386078, 196.0), (109.026016, 196.0), (110.034256, 484.0), (110.264893, 76.0), (110.390648, 100.0), (110.767372, 56.0), (111.027267, 184.0), (112.531799, 96.0), (112.78952, 84.0), (114.010315, 140.0), (116.912369, 184.0), (117.479027, 200.0), (119.037361, 148.0), (121.049133, 656.0), (121.144257, 100.0), (121.819908, 64.0), (121.850662, 72.0), (122.017693, 220.0), (122.051361, 372.0), (124.053322, 184.0), (131.236771, 76.0), (132.438812, 68.0), (133.149796, 164.0), (133.798233, 84.0), (134.025955, 372.0), (134.046082, 1396.0), (134.215256, 80.0), (134.291351, 84.0), (134.480545, 44.0), (134.826981, 60.0), (134.930984, 216.0), (135.036972, 320.0), (135.045074, 208.0), (136.031387, 296.0), (138.932083, 172.0), (139.068176, 132.0), (143.446564, 136.0), (148.6465, 172.0), (149.045563, 2640.0), (150.042908, 352.0), (150.315796, 32.0), (150.948456, 128.0), (151.049637, 504.0), (152.026291, 120.0), (152.950394, 172.0), (153.031631, 148.0), (166.070892, 936.0), (166.230606, 88.0), (167.060852, 204.0), (168.062668, 140.0), (180.978134, 172.0), (185.946381, 116.0), (186.044098, 164.0), (187.943787, 148.0), (189.578995, 64.0), (190.437698, 72.0), (297.238831, 68.0), (373.922638, 44.0), (962.200317, 60.0), (1041.568115, 152.0), (1059.151733, 192.0), (1070.452148, 200.0), (1105.580322, 200.0), (1114.884521, 148.0), (1114.984131, 164.0), (1131.841431, 244.0), (1134.400757, 192.0), (1180.907227, 56.0), (1195.775024, 172.0), (1200.397583, 136.0), (1210.978027, 144.0), (1222.954956, 164.0), (1244.39502, 100.0), (1314.584351, 148.0), (1350.115845, 48.0), (1356.280518, 168.0), (1364.781616, 164.0), (1369.115845, 36.0), (1382.677612, 156.0), (1391.023438, 148.0), (1403.410278, 140.0), (1405.245117, 132.0), (1408.895874, 188.0), (1412.985229, 152.0), (1465.916748, 152.0)]"
4743,CCMSLIB00000846219,5824,CC(C)CNC(=O)CCC=CC1=CC2=C(C=C1)OCO2,[M + H]+,Bruker Q-ToF (LCMS),P,,,276.1594199840905,"[(70.002037, 187.0), (70.037155, 129.0), (70.079262, 48.0), (70.148094, 45.0), (70.228691, 59.0), (71.284157, 344.0), (71.613434, 49.0), (71.833344, 220.0), (72.044899, 486.0), (72.081276, 219.0), (72.669289, 80.0), (73.004333, 323.0), (75.074661, 357.0), (75.528717, 248.0), (76.107765, 92.0), (77.039223, 17329.0), (77.09642, 88.0), (77.165115, 43.0), (77.871674, 189.0), (77.930733, 38.0), (78.042297, 981.0), (79.018372, 396.0), (79.054871, 25176.0), (79.310844, 49.0), (80.058762, 830.0), (80.077904, 363.0), (80.566223, 42.0), (80.732246, 25.0), (80.850845, 46.0), (81.03344, 405.0), (81.063828, 207.0), (81.271164, 285.0), (82.85511, 187.0), (83.723984, 56.0), (83.872627, 80.0), (84.045624, 2107.0), (84.086426, 63.0), (85.054985, 154.0), (85.092072, 386.0), (88.659241, 180.0), (88.706421, 289.0), (88.913971, 117.0), (89.037628, 166.0), (89.680733, 205.0), (91.055199, 2770.0), (92.056625, 183.0), (92.505936, 176.0), (92.592865, 294.0), (93.635254, 73.0), (95.009254, 186.0), (95.049561, 13229.0), (95.803001, 283.0), (96.054764, 381.0), (96.134048, 164.0), (97.35453, 208.0), (98.009323, 129.0), (98.06076, 2834.0), (99.065834, 420.0), (100.071953, 163.0), (101.362335, 131.0), (102.631226, 185.0), (103.054672, 5270.0), (103.818901, 288.0), (104.057701, 204.0), (104.16568, 72.0), (104.435921, 49.0), (104.544449, 127.0), (104.841896, 192.0), (104.927467, 187.0), (105.041779, 81568.0), (105.117622, 83.0), (105.169594, 83.0), (105.574417, 122.0), (105.650261, 67.0), (105.696053, 111.0), (106.041077, 5322.0), (106.072647, 196.0), (106.833527, 109.0), (107.049217, 3674.0), (107.897316, 313.0), (107.959114, 65.0), (109.063141, 181.0), (110.338943, 248.0), (112.114861, 493.0), (112.40036, 88.0), (114.657303, 301.0), (114.887138, 63.0), (115.030304, 163.0), (115.055222, 1751.0), (115.954697, 326.0), (116.062645, 892.0), (116.348457, 154.0), (116.783875, 145.0), (117.07029, 6466.0), (117.111832, 116.0), (117.207474, 43.0), (117.537193, 80.0), (118.079453, 378.0), (118.785904, 72.0), (118.864357, 235.0), (119.085754, 542.0), (119.371849, 41.0), (120.44133, 75.0), (121.025879, 166.0), (122.03447, 472.0), (122.488747, 252.0), (123.026802, 223.0), (123.044411, 1804.0), (124.047455, 549.0), (124.108795, 23.0), (124.22934, 77.0), (124.253174, 291.0), (126.090942, 3142.0), (126.501495, 196.0), (126.635986, 190.0), (126.676315, 320.0), (127.050804, 257.0), (127.092781, 162.0), (127.96312, 131.0), (128.049667, 117.0), (128.071091, 253.0), (128.107834, 1048.0), (129.065094, 405.0), (129.081345, 195.0), (130.07988, 149.0), (130.670547, 333.0), (131.049423, 6845.0), (131.08728, 304.0), (131.367462, 108.0), (131.697357, 371.0), (132.052963, 1468.0), (132.634247, 127.0), (133.030655, 469.0), (133.068771, 495.0), (133.890976, 53.0), (134.037064, 261.0), (134.139084, 190.0), (134.430313, 143.0), (134.531677, 150.0), (134.632172, 188.0), (134.691727, 153.0), (134.754013, 149.0), (134.790817, 318.0), (134.830872, 84.0), (134.851013, 76.0), (134.879196, 108.0), (134.912613, 479.0), (134.962448, 416.0), (135.04451, 823357.0), (135.076462, 154.0), (135.106644, 444.0), (135.15683, 148.0), (135.175262, 261.0), (135.190262, 464.0), (135.230865, 436.0), (135.258331, 158.0), (135.316452, 52.0), (135.332474, 77.0), (135.372757, 139.0), (135.46904, 97.0), (135.514801, 394.0), (135.562042, 136.0), (135.64061, 59.0), (135.743515, 259.0), (135.761017, 203.0), (135.7957, 74.0), (135.817078, 113.0), (135.826035, 99.0), (135.849579, 72.0), (135.922562, 171.0), (135.947144, 283.0), (136.048325, 58541.0), (136.112503, 80.0), (136.148926, 24.0), (136.28273, 212.0), (136.365341, 76.0), (136.402267, 37.0), (136.632217, 27.0), (136.719208, 25.0), (136.753235, 52.0), (136.804977, 96.0), (136.83522, 149.0), (136.870834, 89.0), (136.897278, 76.0), (136.937393, 102.0), (136.988693, 533.0), (137.017365, 148.0), (137.054443, 1438.0), (137.107666, 357.0), (137.139297, 187.0), (137.152466, 190.0), (137.183609, 471.0), (137.232101, 124.0), (137.252853, 217.0), (137.327835, 194.0), (137.362625, 96.0), (137.385681, 117.0), (137.52771, 101.0), (137.820847, 41.0), (138.097549, 72.0), (139.159576, 123.0), (139.186157, 111.0), (139.757385, 61.0), (140.10881, 245.0), (141.115036, 1382.0), (141.174973, 49.0), (141.263977, 60.0), (142.443863, 163.0), (143.15741, 23.0), (143.365128, 22.0), (143.387939, 67.0), (143.441147, 84.0), (143.610901, 25.0), (144.274979, 202.0), (144.940109, 187.0), (145.030334, 55.0), (145.064957, 3843.0), (145.133362, 120.0), (146.04837, 189.0), (146.072922, 160.0), (146.382935, 35.0), (146.984421, 44.0), (147.029053, 86.0), (147.080582, 2013.0), (147.14769, 21.0), (147.28241, 86.0), (148.054565, 33.0), (148.083755, 231.0), (149.059158, 289.0), (151.075104, 139.0), (151.2341, 80.0), (154.123978, 1989.0), (155.060883, 1395.0), (155.97464, 42.0), (156.063889, 342.0), (157.081345, 280.0), (159.041077, 153.0), (159.117508, 237.0), (161.060242, 7004.0), (162.064865, 653.0), (162.74176, 77.0), (164.790512, 230.0), (165.228378, 38.0), (168.137329, 227.0), (172.078522, 400.0), (173.067352, 309.0), (175.037735, 179.0), (175.077255, 4875.0), (175.346085, 99.0), (176.047119, 260.0), (176.078049, 110.0), (177.091049, 409.0), (187.067551, 194.0), (187.812073, 185.0), (188.047668, 286.0), (190.081421, 273.0), (191.071426, 1079.0), (202.090973, 170.0), (203.070297, 3274.0), (204.081146, 132.0), (220.103287, 832.0), (230.761124, 82.0), (246.148621, 141.0), (247.041153, 232.0), (273.304596, 197.0), (275.715454, 238.0), (275.755463, 135.0), (276.1604, 39345.0), (276.216736, 84.0), (276.270416, 87.0), (276.472595, 44.0), (277.070221, 210.0), (277.165283, 4043.0), (277.372162, 61.0), (277.411499, 130.0), (278.618042, 112.0), (278.78714, 54.0), (279.329651, 84.0), (281.243988, 35.0), (289.252045, 130.0), (541.518616, 69.0), (951.571411, 334.0), (1070.575806, 189.0), (1071.79834, 325.0), (1098.63916, 185.0), (1244.78833, 184.0), (1284.909546, 189.0), (1315.781616, 85.0), (1355.586792, 197.0), (1402.491333, 213.0), (1508.208862, 331.0), (1525.198975, 182.0), (1532.494385, 141.0), (1570.614136, 256.0), (1655.190308, 116.0), (1683.472778, 268.0), (1687.237793, 356.0), (1720.989136, 40.0), (1782.822876, 266.0), (1813.904785, 174.0), (1817.514404, 201.0), (1884.661133, 314.0), (1905.957764, 123.0), (1906.457886, 261.0), (1941.344727, 263.0), (1965.634033, 209.0), (1983.834961, 380.0), (1994.36377, 202.0)]"
4752,CCMSLIB00000855673,5832,CCCCC=CCCCCCC1=CC(=O)C2=CC=CC=C2N1C,[M + H]+,Bruker Q-ToF (LCMS),P,,,312.2321910000905,"[(69.975639, 171.0), (70.073166, 216.0), (70.083786, 291.0), (70.341171, 116.0), (70.469444, 276.0), (70.484344, 476.0), (70.503616, 194.0), (70.792809, 196.0), (71.02655, 169.0), (71.044739, 221.0), (71.059326, 146.0), (71.148323, 185.0), (71.285667, 152.0), (71.341835, 224.0), (71.401665, 272.0), (71.657112, 192.0), (71.97718, 162.0), (72.109612, 174.0), (72.245171, 399.0), (72.578651, 153.0), (72.898857, 238.0), (72.930969, 168.0), (73.031967, 298.0), (73.099045, 232.0), (73.247284, 188.0), (73.814674, 209.0), (73.98243, 173.0), (74.139664, 35.0), (74.155807, 154.0), (74.397888, 278.0), (74.411942, 177.0), (74.546425, 276.0), (74.739731, 102.0), (74.837158, 239.0), (75.058495, 222.0), (75.348381, 35.0), (75.384254, 235.0), (75.466232, 61.0), (75.485435, 197.0), (75.674088, 47.0), (75.988914, 113.0), (76.027267, 182.0), (76.049301, 226.0), (76.089409, 213.0), 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(327.838196, 39.0), (328.427673, 24.0), (328.580902, 35.0), (328.889038, 28.0), (328.946655, 25.0), (329.332031, 88.0), (329.413513, 70.0), (329.502472, 57.0), (329.727325, 33.0), (329.834747, 65.0), (329.919098, 44.0), (329.993378, 39.0), (330.031128, 47.0), (330.09082, 72.0), (330.243408, 34.0), (330.308807, 26.0), (330.449158, 46.0), (330.592896, 22.0), (330.657898, 40.0), (330.684448, 49.0), (331.336273, 50.0), (331.80307, 45.0), (332.287262, 68.0), (332.435852, 24.0), (334.601624, 49.0), (334.822479, 72.0), (334.859528, 25.0), (335.545776, 77.0), (341.884521, 85.0), (345.225677, 58.0), (354.147766, 179.0), (354.941528, 78.0), (365.770081, 87.0), (367.729126, 61.0), (372.820129, 41.0), (383.850006, 48.0), (385.273529, 59.0), (391.191559, 41.0), (396.742004, 36.0), (408.472168, 28.0), (412.87027, 24.0), (415.139801, 25.0), (432.155548, 58.0), (433.049469, 65.0), (455.912567, 94.0), (468.513672, 86.0), (473.553589, 121.0), (479.355225, 60.0), (482.164459, 88.0), (482.85083, 132.0), (491.72467, 40.0), (496.768311, 94.0), (498.942261, 73.0), (517.826721, 25.0), (525.000671, 52.0), (563.282715, 139.0), (616.1073, 22.0), (621.540771, 26.0), (640.330322, 66.0), (689.430359, 33.0), (697.241089, 65.0), (700.722656, 72.0), (746.76886, 50.0), (861.581299, 81.0), (895.704224, 52.0), (897.443054, 100.0), (906.441467, 40.0), (967.968506, 83.0), (991.362976, 27.0), (1019.057068, 60.0), (1077.539917, 103.0), (1082.584473, 103.0), (1294.880493, 289.0), (1312.751099, 26.0), (1317.310547, 82.0), (1371.465088, 57.0), (1391.042969, 77.0), (1391.94165, 76.0), (1414.478638, 84.0), (1415.872559, 47.0), (1452.586548, 174.0), (1474.966309, 75.0), (1491.624634, 33.0), (1491.875, 194.0), (1524.260864, 143.0), (1551.123291, 136.0), (1567.049561, 30.0), (1583.393433, 139.0), (1587.366821, 65.0), (1587.550537, 52.0), (1588.473267, 111.0), (1599.448486, 173.0), (1604.113037, 199.0), (1617.118896, 210.0), (1651.395996, 72.0), (1672.607178, 77.0), (1678.446655, 101.0), (1711.761597, 73.0), (1717.255005, 107.0), (1725.683838, 51.0), (1740.839478, 61.0), (1754.135376, 314.0), (1764.463013, 190.0), (1766.770996, 90.0), (1789.977417, 85.0), (1821.454224, 255.0), (1826.588745, 137.0), (1833.782471, 226.0), (1856.32959, 253.0), (1868.642822, 106.0), (1871.115601, 149.0), (1872.562256, 44.0), (1882.433105, 146.0), (1885.696533, 26.0), (1887.849976, 157.0), (1888.156006, 34.0), (1891.256714, 156.0), (1928.187744, 110.0), (1929.9729, 92.0), (1937.015747, 186.0), (1949.817017, 188.0), (1956.703857, 79.0), (1962.289551, 124.0), (1964.400879, 142.0), (1966.27124, 30.0), (1968.347656, 145.0), (1970.394165, 178.0), (1975.725952, 257.0), (1981.933228, 128.0), (1995.725708, 61.0), (1996.273926, 243.0), (1998.605835, 199.0)]"
4777,CCMSLIB00000080250,5848,CC1=CC(=C(C(=C1C(=O)OC)O)C)O,[M + H]+,Unknown (LCMS),P,,,197.081,"[(100.337296, 156.0), (103.71257, 144.0), (107.04818, 268.0), (107.39518, 144.0), (109.065231, 560.0), (110.070312, 596.0), (110.844269, 116.0), (110.879898, 120.0), (118.566078, 228.0), (119.052963, 252.0), (120.214516, 224.0), (120.975128, 128.0), (121.032051, 160.0), (121.06678, 272.0), (121.106506, 100.0), (122.039177, 236.0), (123.043854, 184.0), (129.219467, 48.0), (136.816772, 144.0), (137.061401, 432.0), (137.607117, 160.0), (138.062241, 552.0), (138.088501, 200.0), (139.469498, 148.0), (140.420715, 88.0), (142.347107, 172.0), (156.463013, 168.0), (158.681564, 196.0), (158.972534, 208.0), (165.055313, 3800.0), (165.469345, 36.0), (165.638351, 56.0), (166.063843, 132.0), (167.065628, 184.0), (169.078247, 224.0), (172.435852, 96.0), (174.972427, 244.0), (184.100266, 184.0), (198.136078, 172.0), (242.96138, 112.0), (394.533722, 20.0), (404.318756, 76.0), (627.954407, 44.0), (774.646667, 20.0), (796.030457, 72.0), (914.584778, 44.0), (970.531189, 176.0), (977.432007, 116.0), (1213.751099, 160.0), (1227.616577, 144.0), (1253.898926, 136.0), (1275.998047, 40.0), (1287.79126, 164.0), (1381.699585, 100.0), (1400.778076, 232.0), (1403.01355, 160.0), (1469.108765, 48.0)]"
4784,CCMSLIB00004722017,5854,C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,[M + H]+,Q-ToF (LCMS),P,,,313.1910544600905,"[(105.06955, 34.285713), (105.147362, 71.588234), (105.165428, 9.025), (110.453674, 10.666667), (111.079742, 492.196228), (111.123207, 26.289286), (111.134209, 12.0), (111.200233, 12.075), (111.431969, 34.003204), (115.053658, 49.020832), (117.070709, 217.920456), (119.425476, 19.692308), (123.711617, 25.520834), (126.045631, 87.36364), (126.101189, 9.007353), (126.181862, 25.480263), (128.063034, 69.100349), (128.527893, 28.208334), (128.712189, 8.25), (128.780167, 10.086538), (129.069244, 1063.299072), (129.155014, 30.15), (129.22226, 11.28125), (129.479477, 31.004629), (130.065125, 418.082275), (130.100479, 33.805), (130.113632, 23.118422), (130.314529, 53.485294), (130.399506, 22.1875), (131.070435, 285.67865), (131.121552, 9.5), (131.311172, 29.816668), (131.345291, 18.75), (131.366699, 10.006579), (131.398605, 10.0), (131.49234, 13.125), (131.595032, 29.133064), (131.797714, 25.0), (131.849411, 27.035715), (131.986084, 23.444445), (132.080414, 6474.546387), (132.156281, 49.845001), (132.18248, 87.828575), (132.196381, 70.0), (132.217484, 69.069443), (132.265854, 34.191177), (132.305435, 43.177631), (132.336655, 22.595589), (132.364487, 16.875), (132.398331, 18.041666), (132.445602, 63.15522), (132.463333, 32.777779), (132.502762, 34.557693), (132.521866, 24.363636), (132.57518, 13.446428), (132.586044, 20.720238), (132.605774, 18.007353), (132.621765, 60.357674), (133.083572, 352.458344), (133.118088, 14.160714), (133.444366, 8.086538), (133.644348, 37.625), (142.631821, 19.094696), (143.861664, 38.640625), (144.079514, 528.388489), (144.113495, 28.571428), (145.006454, 21.333334), (145.086044, 149.486435), (145.270676, 18.005953), (145.333176, 8.25), (145.385818, 24.720238), (145.399872, 11.0), (145.438019, 19.041666), (145.466995, 14.322369), (145.546448, 31.13587), (145.807083, 31.296568), (146.095688, 5256.336426), (146.14563, 165.66748), (146.191177, 9.160714), (146.21785, 18.1), (146.227478, 18.25), (146.255569, 19.666666), (146.475906, 39.086956), (146.488419, 70.0), (146.53447, 20.013889), (146.577072, 29.245001), (146.704971, 8.035714), (147.096146, 152.46315), (147.129166, 9.0), (147.230453, 29.047619), (158.096298, 1478.726318), (158.479538, 17.008333), (158.608719, 12.360294), (158.81749, 21.222826), (159.090546, 46.960106), (159.16423, 25.568182), (159.242966, 27.208334), (173.068176, 68.330643), (173.085953, 87.544495), (173.106873, 466.341064), (173.185577, 21.226852), (173.228348, 58.245689), (173.280716, 20.28409), (173.304581, 23.011364), (173.518723, 12.011364), (173.615921, 24.225), (173.802139, 40.612499), (174.052017, 28.266666), (174.091095, 10498.37207), (174.149353, 259.740936), (174.211075, 20.625), (174.23674, 35.115742), (174.25856, 41.052631), (174.290817, 47.833332), (174.327011, 53.925926), (174.344986, 23.0), (174.365448, 26.125), (174.3918, 29.132353), (174.412781, 11.333333), (174.460724, 36.06649), (174.557251, 15.482142), (174.612396, 9.009615), (174.667404, 35.100609), (174.681366, 9.009615), (174.699875, 41.564816), (174.784134, 24.083334), (174.864838, 8.45), (175.022232, 21.291666), (175.046539, 28.480263), (175.092041, 889.247925), (175.121994, 4944.523926), (175.193909, 55.777779), (175.215271, 21.066177), (175.234482, 25.671297), (175.293472, 10.321428), (175.307266, 18.100807), (175.344131, 16.440218), (175.371765, 33.003571), (175.472626, 22.125), (175.518555, 14.471154), (175.566635, 33.796051), (175.596222, 19.892857), (175.633423, 14.0625), (175.744186, 17.375), (176.123489, 191.369858), (176.299042, 13.183824), (176.326752, 25.15), (176.534622, 22.405001), (176.655365, 24.942308), (177.627289, 24.028847), (178.703293, 70.003784), (183.023117, 10.125), (184.112396, 49.814518), (185.10791, 170.302368), (185.277054, 23.272728), (185.810959, 26.969828), (186.092026, 255.664825), (187.094742, 136.621323), (195.440598, 8.0625), (199.370636, 8.166667), (200.147598, 13.142858), (201.098541, 92.01786), (201.842682, 28.020834), (201.859116, 30.052631), (201.897781, 20.321428), (201.910965, 43.612804), (201.952667, 112.493423), (201.988342, 105.120094), (202.035065, 44.076923), (202.066757, 50.026161), (202.101349, 56.016792), (202.117233, 41.28125), (202.151978, 74.960106), (202.21582, 28.942308), (202.230255, 59.798912), (202.271301, 42.347221), (202.308258, 47.674999), (202.337585, 65.333336), (202.388336, 23.071428), (202.464111, 9.446428), (202.487335, 13.148809), (202.548218, 57.969826), (202.598557, 51.333332), (202.662125, 79.133331), (202.733459, 39.845001), (202.772659, 28.361111), (202.826324, 22.125), (202.876709, 20.11574), (202.903351, 89.390244), (202.934464, 22.889706), (202.972763, 21.089285), (203.007477, 31.19853), (203.050186, 65.025002), (203.118362, 70275.804688), (203.179581, 3532.121094), (203.451447, 163.39035), (203.487503, 64.412514), (203.534683, 41.88969), (203.563965, 169.30127), (203.576294, 124.390419), (203.613403, 105.794769), (203.641647, 78.195251), (203.690414, 43.70644), (203.7323, 127.990257), (203.797745, 226.462967), (203.876007, 26.073172), (203.913391, 34.944458), (203.935226, 79.21785), (203.975586, 55.399391), (204.000412, 54.015625), (204.068832, 33.224998), (204.120102, 4605.765137), (204.228729, 25.0), (204.248627, 34.351746), (204.284698, 41.090908), (204.305099, 44.320122), (204.328125, 19.225), (204.368088, 56.03846), (204.393051, 25.230066), (204.443893, 37.235294), (204.47731, 19.03125), (204.507248, 9.142858), (204.524963, 29.326923), (204.561966, 31.089285), (204.577484, 24.791063), (204.626251, 52.324154), (204.667068, 17.405001), (204.705154, 41.805), (204.785919, 45.453705), (204.87558, 9.0), (204.920288, 49.285378), (205.010712, 52.53125), (205.044983, 43.002274), (205.208206, 37.845001), (205.240494, 15.125), (205.353912, 19.211206), (205.406479, 23.163462), (205.43866, 44.333332), (205.518875, 47.920918), (205.623138, 19.111111), (205.688095, 36.625), (205.957657, 27.012501), (206.013306, 32.0), (206.047455, 14.0), (206.187332, 22.002907), (207.398071, 12.28125), (207.61319, 9.0), (207.729279, 27.066177), (210.612045, 8.125), (212.560303, 9.03125), (242.150482, 77.603912), (242.184601, 15.009615), (243.95282, 25.025), (253.333176, 19.266666), (254.148224, 89.255211), (254.397308, 12.408334), (254.719421, 32.880436), (255.281631, 11.571428), (256.16745, 1754.242554), (256.237518, 37.11842), (256.259613, 20.482143), (256.49411, 21.568182), (257.173126, 91.122093), (283.487701, 35.645), (283.701508, 19.322369), (283.830261, 63.633621), (283.849884, 24.5), (285.146881, 67.63269), (285.194519, 1052.834595), (285.275269, 16.321428), (285.626678, 54.365261), (285.76181, 19.045), (285.879456, 19.245001), (286.197113, 113.289284), (286.585297, 15.694445), (288.780762, 34.721153), (288.798615, 10.086538), (311.248474, 17.017857), (311.346161, 20.020834), (311.638489, 75.025002), (311.671539, 30.25), (312.544373, 16.173077), (312.66507, 29.961956), (313.189697, 5298.39502), (313.261719, 155.83696), (313.356781, 9.0), (313.375244, 17.204546), (313.430695, 31.181818), (313.462524, 54.727272), (313.530121, 18.321428), (313.578522, 37.148148), (313.627563, 44.036289), (313.646851, 37.471153), (313.709106, 24.166666), (313.763397, 28.0625), (313.861969, 19.1), (313.90332, 18.125), (313.99826, 40.066177), (314.192169, 443.822632), (314.309631, 18.777779), (314.476746, 19.242647), (314.507019, 17.5625), (314.824219, 10.125), (315.182373, 22.038794), (316.010712, 21.875), (316.71524, 13.0625), (318.343719, 28.901316), (319.29068, 30.840117), (339.360199, 11.778846), (400.611115, 11.0), (408.574615, 20.446428), (863.851868, 24.125), (1030.320923, 17.1)]"
4785,CCMSLIB00000849011,5855,COC1=CC(=CC2=C1C(=O)C(=CO2)C3=CC=C(C=C3)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,285.0757499360905,"[(70.309258, 118.0), (71.009346, 144.0), (71.291931, 161.0), (72.995941, 72.0), (73.275848, 125.0), (74.519638, 241.0), (75.056885, 155.0), (76.489487, 265.0), (76.499229, 291.0), (77.041847, 222.0), (77.935814, 200.0), (78.00843, 304.0), (78.214386, 221.0), (79.054131, 209.0), (79.786209, 112.0), (80.632339, 201.0), (81.684067, 250.0), (82.122002, 108.0), (83.04808, 216.0), (84.516281, 120.0), (85.691132, 161.0), (86.422737, 78.0), (87.071083, 133.0), (89.038849, 4875.0), (90.046722, 1992.0), (90.383476, 103.0), (90.45266, 112.0), (90.660507, 178.0), (90.790398, 58.0), (91.054474, 1443.0), (91.744049, 315.0), (92.029015, 76.0), (92.984291, 179.0), (93.032921, 254.0), (96.020554, 4720.0), (96.86985, 205.0), (97.029274, 1333.0), (97.636696, 101.0), (98.548439, 187.0), (98.632881, 99.0), (98.968346, 228.0), (99.996147, 278.0), (101.089981, 190.0), (101.240807, 225.0), (102.00354, 315.0), (102.067108, 354.0), (102.687607, 319.0), (103.054161, 456.0), (103.167915, 228.0), (104.006485, 271.0), (104.150459, 479.0), (104.165718, 313.0), (104.446793, 191.0), (105.043144, 656.0), (105.069046, 328.0), (105.184341, 209.0), (106.045189, 318.0), (106.074654, 213.0), (106.835121, 279.0), (107.048477, 1870.0), (108.387993, 287.0), (108.474022, 227.0), (111.009506, 1883.0), (111.319229, 326.0), (111.510353, 103.0), (113.69046, 155.0), (115.052742, 636.0), (117.035255, 462.0), (117.067505, 359.0), (117.537994, 64.0), (118.041405, 106251.0), (118.071877, 65.0), (118.094696, 148.0), (118.334976, 106.0), (118.744667, 72.0), (118.795532, 62.0), (119.01545, 393.0), (119.045586, 10890.0), (119.760597, 92.0), (119.888618, 112.0), (119.930504, 148.0), (119.998085, 106.0), (120.02179, 170.0), (120.047684, 206.0), (120.081879, 198.0), (121.028351, 766.0), (121.556145, 245.0), (121.817955, 199.0), (123.044441, 1554.0), (123.081146, 97.0), (123.550896, 132.0), (123.671776, 85.0), (123.924232, 152.0), (124.015274, 50936.0), (124.076546, 87.0), (124.105545, 68.0), (124.193802, 161.0), (124.690674, 87.0), (124.727936, 62.0), (124.881271, 67.0), (125.018845, 4030.0), (125.897377, 100.0), (125.925865, 175.0), (126.08197, 66.0), (128.009293, 163.0), (128.061768, 421.0), (128.086838, 253.0), (128.323013, 74.0), (129.016647, 231.0), (129.050644, 349.0), (130.041412, 416.0), (130.825424, 413.0), (131.045578, 74.0), (131.988159, 111.0), (132.023529, 99.0), (132.055557, 504.0), (133.028, 250.0), (133.063614, 412.0), (134.035858, 473.0), (135.045242, 346.0), (136.051285, 372.0), (137.024002, 1523.0), (138.025497, 506.0), (138.274246, 206.0), (139.040833, 156.0), (139.944382, 70.0), (140.065979, 291.0), (140.569962, 176.0), (141.016068, 192.0), (141.072205, 96.0), (142.027359, 140.0), (142.069901, 334.0), (142.540436, 247.0), (142.762833, 226.0), (143.029877, 189.0), (144.053406, 256.0), (144.286407, 506.0), (144.598999, 83.0), (144.763306, 64.0), (145.062134, 528.0), (146.039566, 154.0), (146.063736, 182.0), (147.04538, 381.0), (148.092148, 209.0), (151.036423, 214.0), (151.502579, 114.0), (151.95784, 151.0), (152.010468, 41356.0), (152.06424, 264.0), (152.105194, 83.0), (152.164032, 76.0), (152.226105, 74.0), (152.465134, 101.0), (152.679993, 223.0), (153.017609, 89470.0), (153.143906, 246.0), (153.240189, 192.0), (153.474838, 62.0), (153.821213, 55.0), (154.020142, 4601.0), (154.377625, 153.0), (154.522858, 316.0), (154.791458, 118.0), (155.020645, 430.0), (155.051346, 439.0), (155.085876, 633.0), (155.234467, 110.0), (155.303574, 89.0), (156.053818, 186.0), (157.065445, 969.0), (157.855453, 159.0), (158.037933, 585.0), (158.073151, 651.0), (159.074112, 208.0), (160.05336, 531.0), (162.966995, 217.0), (163.039139, 951.0), (163.368683, 179.0), (163.766556, 170.0), (165.039658, 359.0), (165.068344, 523.0), (165.560898, 100.0), (166.003922, 227.0), (167.034103, 1308.0), (168.056686, 765.0), (169.063858, 181.0), (169.346466, 249.0), (170.020844, 27790.0), (170.074753, 146.0), (170.165085, 87.0), (170.580948, 137.0), (170.99736, 110.0), (171.028183, 2378.0), (171.074249, 195.0), (171.107529, 151.0), (171.556061, 82.0), (171.925644, 86.0), (172.025589, 386.0), (172.05307, 460.0), (172.205505, 96.0), (172.549728, 108.0), (173.060822, 539.0), (174.065002, 142.0), (176.046387, 251.0), (178.846512, 261.0), (179.045334, 111.0), (180.479736, 287.0), (180.514511, 248.0), (181.069321, 592.0), (182.075974, 127.0), (183.086975, 179.0), (183.60878, 227.0), (184.904968, 134.0), (185.062607, 647.0), (185.083557, 378.0), (186.070145, 528.0), (186.59108, 308.0), (187.078751, 169.0), (188.609314, 218.0), (190.025009, 233.0), (191.034393, 256.0), (191.662582, 186.0), (191.689774, 246.0), (192.043625, 169.0), (192.156143, 257.0), (194.011581, 172.0), (195.045654, 316.0), (196.057648, 144.0), (197.059204, 1979.0), (198.062164, 490.0), (199.03627, 451.0), (199.073059, 176.0), (200.045319, 201.0), (201.044067, 456.0), (201.090302, 199.0), (201.356674, 240.0), (202.063416, 272.0), (202.692169, 263.0), (202.990707, 216.0), (203.035233, 174.0), (206.046722, 58.0), (206.288895, 198.0), (208.828156, 230.0), (210.030777, 159.0), (211.075317, 488.0), (212.659683, 156.0), (213.012909, 338.0), (213.054459, 7503.0), (214.05838, 2934.0), (215.164474, 142.0), (215.901855, 296.0), (216.04808, 186.0), (217.042709, 153.0), (217.520813, 162.0), (220.209, 309.0), (221.057953, 268.0), (221.196136, 210.0), (223.551712, 225.0), (223.978851, 139.0), (224.040863, 855.0), (225.029999, 152.0), (225.05072, 242.0), (226.064316, 399.0), (226.560699, 225.0), (227.034973, 125.0), (227.0737, 502.0), (228.040558, 173.0), (228.076584, 152.0), (229.085999, 1624.0), (239.075775, 483.0), (240.040985, 181.0), (240.864349, 102.0), (241.046722, 2995.0), (241.091629, 275.0), (241.873306, 142.0), (241.959167, 502.0), (242.057968, 9586.0), (242.228119, 78.0), (243.055939, 744.0), (244.700241, 80.0), (247.56572, 273.0), (250.320908, 172.0), (252.042221, 668.0), (252.554062, 166.0), (253.04451, 1180.0), (254.051712, 150.0), (255.064484, 432.0), (256.374695, 271.0), (257.085541, 293.0), (261.967957, 215.0), (262.154297, 114.0), (262.604492, 300.0), (264.569244, 122.0), (265.752167, 185.0), (266.805939, 223.0), (266.938629, 291.0), (267.07132, 183.0), (267.373352, 96.0), (267.637573, 185.0), (267.883209, 56.0), (267.942657, 327.0), (268.022736, 181.0), (268.053619, 143.0), (268.403259, 215.0), (268.752441, 129.0), (268.842285, 264.0), (268.915833, 206.0), (268.973511, 337.0), (269.044189, 91654.0), (269.231079, 361.0), (269.300354, 132.0), (269.40918, 82.0), (269.835815, 390.0), (269.937744, 469.0), (269.967804, 226.0), (270.051575, 175803.0), (270.139618, 208.0), (270.261078, 85.0), (270.344635, 151.0), (270.605835, 147.0), (270.869507, 74.0), (270.90274, 74.0), (270.989502, 196.0), (271.05426, 18350.0), (271.481873, 169.0), (271.533356, 83.0), (271.829376, 203.0), (271.853851, 267.0), (272.383514, 92.0), (272.465912, 113.0), (272.51709, 101.0), (272.545105, 126.0), (272.748413, 76.0), (272.799744, 178.0), (272.922455, 84.0), (273.006805, 102.0), (273.236267, 106.0), (273.358276, 150.0), (273.969727, 67.0), (274.029022, 64.0), (274.052185, 140.0), (276.395966, 172.0), (277.122406, 253.0), (277.314758, 140.0), (278.356384, 232.0), (279.378326, 66.0), (280.220123, 76.0), (280.823547, 210.0), (281.233002, 86.0), (282.805298, 52.0), (283.063232, 255.0), (283.868469, 52.0), (283.951752, 143.0), (284.068604, 196.0), (284.132904, 117.0), (284.194916, 97.0), (284.512878, 128.0), (284.639832, 405.0), (284.687592, 272.0), (284.753754, 199.0), (284.795624, 401.0), (284.864288, 320.0), (284.903809, 342.0), (284.941467, 901.0), (285.075989, 375062.0), (285.158997, 177.0), (285.222076, 129.0), (285.314636, 217.0), (285.436279, 143.0), (285.471985, 264.0), (285.627014, 97.0), (285.705536, 127.0), (285.766388, 61.0), (285.835449, 55.0), (285.876984, 86.0), (285.91864, 112.0), (286.003357, 318.0), (286.078796, 39991.0), (286.774231, 54.0), (286.883209, 154.0), (286.929291, 105.0), (287.577789, 64.0), (287.893036, 195.0), (287.929413, 157.0), (287.982025, 50.0), (288.061768, 182.0), (288.093781, 187.0), (288.135071, 222.0), (288.221039, 143.0), (288.298767, 63.0), (288.43924, 106.0), (288.911621, 123.0), (289.138428, 150.0), (289.180084, 124.0), (290.239594, 136.0), (293.138855, 80.0), (295.313446, 52.0), (297.83136, 66.0), (299.718323, 127.0), (301.41391, 53.0), (302.663696, 68.0), (306.523773, 127.0), (312.990295, 202.0), (361.006134, 148.0), (390.40506, 102.0), (537.886597, 142.0), (719.529724, 91.0), (852.72052, 53.0), (994.286438, 171.0), (1750.642456, 209.0), (1752.682983, 230.0), (1816.516968, 127.0), (1859.218872, 162.0), (1882.781006, 180.0), (1963.214966, 187.0), (2004.34082, 261.0)]"
4796,CCMSLIB00000853807,5863,CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,795.4525332440905,"[(73.026802, 1315.0), (79.054192, 167.0), (79.251068, 140.0), (81.032745, 88.0), (81.067848, 593.0), (81.637642, 192.0), (83.084488, 700.0), (83.887115, 160.0), (85.026772, 1944.0), (85.348473, 69.0), (89.020035, 97.0), (91.038925, 3928.0), (92.040627, 59.0), (92.966003, 73.0), (93.071075, 267.0), (94.070801, 175.0), (94.993958, 131.0), (95.01252, 981.0), (95.085869, 3134.0), (96.017654, 379.0), (97.028587, 1096.0), (97.10006, 126.0), (97.273102, 72.0), (98.104721, 96.0), (99.009712, 271.0), (99.045906, 670.0), (101.017738, 161.0), (103.039421, 899.0), (105.043037, 174.0), (105.069923, 284.0), (107.085823, 1694.0), (108.082687, 258.0), (109.102127, 4112.0), (111.048019, 171.0), (114.584381, 157.0), (115.0019, 77.0), (115.033348, 303.0), (116.265846, 279.0), (117.020126, 132.0), (117.056183, 133.0), (117.492172, 229.0), (119.061798, 194.0), (119.0867, 937.0), (120.088257, 582.0), (120.13813, 92.0), (121.102287, 2547.0), (122.104637, 575.0), (123.118034, 2594.0), (124.055153, 219.0), (124.120071, 168.0), (125.06205, 214.0), (125.092476, 84.0), (127.040855, 1644.0), (128.047501, 240.0), (129.049347, 92.0), (131.034241, 953.0), (133.100861, 2374.0), (134.106689, 403.0), (135.117493, 4790.0), (136.125366, 529.0), (136.921906, 66.0), (137.062424, 483.0), (137.133774, 2131.0), (137.166702, 57.0), (138.13118, 220.0), (138.811356, 162.0), (139.041473, 130.0), (139.078537, 237.0), (140.119766, 81.0), (140.72847, 108.0), (140.976959, 148.0), (141.018814, 18251.0), (141.185043, 71.0), (142.021881, 646.0), (142.237991, 175.0), (143.155579, 99.0), (143.304611, 63.0), (145.051102, 4559.0), (145.102417, 693.0), (145.324387, 175.0), (146.109207, 137.0), (147.084015, 301.0), (147.114258, 1594.0), (148.120758, 268.0), (149.041489, 267.0), (149.13327, 5099.0), (149.523651, 82.0), (150.136444, 507.0), (151.073883, 130.0), (153.09758, 589.0), (155.071167, 159.0), (157.934891, 316.0), (159.030106, 3452.0), (160.036652, 320.0), (160.125275, 123.0), (160.332825, 76.0), (161.137009, 1605.0), (161.543411, 54.0), (163.061127, 13007.0), (163.146561, 2207.0), (164.062698, 165.0), (164.157852, 99.0), (165.166977, 87.0), (165.399155, 187.0), (167.1017, 307.0), (169.051834, 292.0), (171.120132, 143.0), (171.170212, 129.0), (172.004517, 156.0), (173.134903, 364.0), (175.150146, 1447.0), (176.142166, 121.0), (177.041702, 1862.0), (177.093338, 137.0), (177.127991, 131.0), (177.165771, 1563.0), (178.046082, 100.0), (178.166245, 92.0), (178.494629, 116.0), (179.106506, 990.0), (179.143921, 124.0), (179.176941, 684.0), (180.107971, 98.0), (181.069885, 141.0), (181.124207, 169.0), (181.563644, 61.0), (182.334076, 199.0), (187.148331, 611.0), (189.131546, 165.0), (189.164093, 4392.0), (189.193878, 216.0), (190.164108, 531.0), (191.106979, 176.0), (191.180817, 8478.0), (192.183121, 497.0), (193.157227, 64.0), (193.192062, 281.0), (199.142868, 285.0), (201.099533, 99.0), (201.164291, 7799.0), (202.16507, 856.0), (202.78241, 115.0), (202.924423, 171.0), (203.134705, 127.0), (203.180237, 8389.0), (204.100555, 93.0), (204.15213, 67.0), (204.18219, 1025.0), (205.050354, 139.0), (205.121979, 353.0), (205.196243, 12582.0), (206.198746, 1513.0), (207.138763, 308.0), (207.175278, 418.0), (207.203506, 70.0), (209.159546, 130.0), (210.307831, 103.0), (213.168182, 403.0), (214.156326, 242.0), (215.180817, 2067.0), (216.181534, 536.0), (217.152374, 112.0), (217.196823, 1218.0), (218.199417, 473.0), (219.130508, 76.0), (219.169922, 154.0), (219.210861, 321.0), (221.152542, 700.0), (221.191666, 343.0), (221.225525, 158.0), (227.181519, 362.0), (229.166031, 369.0), (229.194321, 298.0), (230.197845, 69.0), (231.173279, 266.0), (231.210434, 400.0), (233.109116, 104.0), (233.159042, 584.0), (234.230652, 106.0), (235.140244, 195.0), (235.168457, 1399.0), (236.167938, 139.0), (237.180222, 144.0), (241.193634, 407.0), (243.179092, 294.0), (243.210953, 694.0), (244.208374, 90.0), (245.226669, 576.0), (246.224533, 136.0), (246.944443, 88.0), (247.086151, 441.0), (247.169281, 5535.0), (248.174057, 1409.0), (249.102676, 124.0), (249.18454, 1288.0), (250.190262, 234.0), (255.176102, 183.0), (255.211121, 548.0), (256.209961, 156.0), (256.36911, 139.0), (257.224396, 472.0), (258.236572, 133.0), (259.16748, 546.0), (261.054779, 115.0), (261.130371, 267.0), (261.187286, 3238.0), (262.193634, 752.0), (263.202698, 148.0), (269.226562, 406.0), (271.246338, 220.0), (273.180756, 148.0), (275.080719, 102.0), (275.162933, 100.0), (275.20105, 101.0), (280.345062, 126.0), (283.250458, 187.0), (285.043304, 260.0), (285.266571, 85.0), (287.198059, 453.0), (287.231689, 151.0), (288.206421, 130.0), (289.17804, 136.0), (289.220123, 1108.0), (290.218872, 129.0), (292.375458, 265.0), (293.179962, 124.0), (295.00061, 169.0), (295.224701, 169.0), (297.046997, 104.0), (299.285645, 229.0), (301.215546, 473.0), (302.215851, 124.0), (303.026093, 125.0), (303.071167, 1002.0), (303.22464, 376.0), (304.070343, 73.0), (308.10791, 250.0), (308.342621, 183.0), (309.258728, 114.0), (314.233032, 140.0), (315.229645, 116.0), (316.151764, 166.0), (317.241852, 185.0), (321.082916, 936.0), (322.087097, 103.0), (323.096985, 97.0), (323.283203, 180.0), (327.236115, 125.0), (329.24353, 103.0), (338.156433, 73.0), (339.025482, 93.0), (339.091278, 3162.0), (339.453918, 308.0), (340.096344, 511.0), (340.321594, 196.0), (341.258301, 151.0), (342.281128, 136.0), (344.256134, 63.0), (345.284882, 104.0), (350.292603, 97.0), (351.298737, 122.0), (355.260193, 413.0), (356.280029, 114.0), (357.0849, 253.0), (358.29245, 77.0), (369.28476, 93.0), (371.30188, 77.0), (375.30661, 104.0), (377.021912, 86.0), (380.135681, 109.0), (384.298645, 252.0), (392.567291, 121.0), (393.352478, 2461.0), (394.360352, 644.0), (395.375916, 253.0), (401.187531, 206.0), (411.030365, 137.0), (411.364441, 480.0), (412.226685, 147.0), (413.019653, 112.0), (413.051819, 99.0), (421.345428, 602.0), (423.35199, 94.0), (433.108521, 90.0), (433.950989, 118.0), (436.710815, 80.0), (437.933868, 161.0), (439.203949, 305.0), (439.358307, 33450.0), (439.531921, 90.0), (439.818787, 127.0), (440.243591, 75.0), (440.30954, 664.0), (440.361511, 7812.0), (441.131805, 99.0), (441.364868, 806.0), (441.709076, 101.0), (441.91629, 180.0), (442.837097, 99.0), (470.356934, 95.0), (482.240051, 56.0), (483.12735, 111.0), (499.206085, 115.0), (584.391479, 120.0), (586.245605, 136.0), (587.425598, 112.0), (597.376038, 85.0), (643.335693, 103.0), (695.734802, 109.0), (706.340515, 111.0), (737.17981, 70.0), (742.864014, 165.0), (759.412048, 106.0), (766.253418, 81.0), (796.258789, 134.0), (1670.881714, 178.0), (1735.469727, 137.0), (1763.280762, 133.0), (1799.159058, 190.0), (1969.131104, 136.0)]"
4971,CCMSLIB00000080603,5985,CC(C(=O)NCCC1=CC=C(C=C1)F)N2C(=O)C3(C4=C(CCN3C2=O)C5=C(N4)C=CC(=C5)OC)C,[M + H]+,Unknown (LCMS),P,,,479.209,"[(95.041069, 140.0), (95.107048, 48.0), (95.179329, 244.0), (95.221603, 92.0), (95.321693, 176.0), (95.351776, 140.0), (95.412033, 56.0), (95.441109, 256.0), (95.462585, 44.0), (95.483978, 40.0), (95.54882, 108.0), (95.577354, 60.0), (95.655205, 212.0), (95.678566, 168.0), (95.694138, 156.0), (95.713608, 136.0), (95.964966, 192.0), (95.988365, 204.0), (96.041618, 180.0), (96.128815, 236.0), (96.195175, 132.0), (96.210793, 32.0), (96.238121, 160.0), (96.272682, 172.0), (96.345543, 96.0), (96.379433, 116.0), (96.597725, 132.0), (96.623154, 108.0), (96.638809, 180.0), (96.666199, 164.0), (96.775818, 184.0), (96.807144, 148.0), (96.940353, 120.0), (97.010918, 168.0), (97.045204, 172.0), (97.087387, 208.0), (97.105034, 108.0), (97.124649, 224.0), (97.138382, 188.0), (97.220787, 68.0), (97.2463, 164.0), (97.280533, 136.0), (97.3209, 160.0), (97.33857, 152.0), (97.41713, 212.0), (97.440704, 176.0), (97.463104, 140.0), (97.562553, 88.0), (97.798607, 204.0), (98.031006, 160.0), (98.137444, 100.0), (98.177086, 200.0), (98.194633, 148.0), (98.2183, 140.0), (98.249863, 156.0), (98.285378, 156.0), (98.316536, 132.0), (98.420547, 220.0), (98.500572, 104.0), (98.585533, 120.0), (98.61895, 216.0), (98.652733, 180.0), (98.668549, 84.0), (98.748787, 200.0), (98.816887, 120.0), (98.842606, 176.0), (98.866356, 136.0), (98.884163, 164.0), (98.909897, 128.0), (98.942871, 188.0), (99.107193, 128.0), (99.129738, 164.0), (99.154816, 212.0), (99.31015, 156.0), (99.324028, 140.0), (99.377594, 196.0), (99.427704, 160.0), (99.453003, 100.0), (99.480797, 132.0), (99.501282, 200.0), (99.526459, 168.0), (99.584053, 252.0), (99.599937, 140.0), (99.657555, 188.0), (99.69928, 100.0), (99.772644, 176.0), (99.826805, 164.0), (99.866287, 164.0), (99.925964, 56.0), (99.945625, 136.0), (99.957802, 112.0), (100.041397, 144.0), (100.130997, 160.0), (100.162865, 240.0), (100.226616, 72.0), (100.291893, 196.0), (100.32428, 112.0), (100.354637, 332.0), (100.49614, 152.0), (100.577621, 36.0), (100.59758, 140.0), (100.621536, 116.0), (100.64949, 188.0), (100.837273, 200.0), (100.913239, 136.0), (100.935226, 132.0), (100.962593, 172.0), (100.983223, 168.0), (101.005226, 120.0), (101.085258, 192.0), (101.193344, 128.0), (101.419716, 160.0), (101.48587, 140.0), (101.660385, 140.0), (101.790237, 140.0), (101.881248, 96.0), (101.909378, 112.0), (101.977699, 144.0), (102.009865, 180.0), (102.136551, 192.0), (102.174767, 148.0), (102.227081, 28.0), (102.259285, 124.0), (102.301552, 124.0), (102.498932, 156.0), (102.636002, 216.0), (102.861244, 192.0), (102.918106, 148.0), (102.960892, 112.0), (103.009369, 168.0), (103.054787, 1360.0), (103.104332, 120.0), (103.199341, 128.0), (103.239784, 108.0), (103.281837, 192.0), (103.366974, 160.0), (103.404739, 172.0), (103.440086, 192.0), (103.470093, 180.0), (103.549431, 164.0), (103.65477, 140.0), (103.80883, 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64.0), (550.616028, 88.0), (551.489685, 68.0), (552.335999, 72.0), (552.75238, 96.0), (553.154907, 60.0), (554.799133, 108.0), (559.586487, 88.0), (565.875305, 68.0), (566.486267, 76.0), (567.225464, 100.0), (570.391602, 32.0), (571.26178, 44.0), (572.418335, 64.0), (572.608826, 108.0), (574.71106, 96.0), (577.429199, 80.0), (578.726013, 60.0), (582.721252, 40.0), (584.067322, 100.0), (588.40918, 56.0), (588.467102, 92.0), (590.206543, 88.0), (591.585388, 64.0), (591.696716, 80.0), (592.384399, 40.0), (595.61499, 76.0), (597.077942, 44.0), (597.603333, 64.0), (600.570068, 68.0), (601.560608, 48.0), (601.995117, 72.0), (603.485474, 72.0), (603.925598, 44.0), (611.712769, 92.0), (612.737061, 60.0), (618.346558, 148.0), (621.597473, 60.0), (622.863464, 52.0), (623.116821, 68.0), (623.395081, 116.0), (632.226868, 84.0), (632.381958, 144.0), (634.696411, 80.0), (636.794067, 92.0), (639.624878, 48.0), (642.229919, 56.0), (646.944397, 96.0), (648.403198, 84.0), (655.161194, 116.0), (671.76062, 44.0), (679.78009, 76.0), (682.871155, 88.0), (685.713867, 68.0), (687.774048, 68.0), (689.173645, 68.0), (693.207947, 96.0), (693.899841, 52.0), (695.667786, 72.0), (697.374939, 68.0), (700.63739, 84.0), (705.185974, 68.0), (707.6828, 108.0), (711.691223, 84.0), (712.333801, 100.0), (712.907654, 32.0), (716.632385, 100.0), (721.216431, 196.0), (722.959961, 204.0), (727.161621, 124.0), (737.032593, 64.0), (738.124451, 44.0), (741.415771, 56.0), (751.841064, 80.0), (755.512878, 52.0), (760.351135, 72.0), (781.771851, 56.0), (791.003235, 88.0), (811.243408, 116.0), (818.174072, 64.0), (824.88269, 80.0), (832.181274, 68.0), (833.645996, 68.0), (840.844666, 176.0), (841.456543, 64.0), (849.344055, 92.0), (857.116882, 88.0), (867.314941, 64.0), (871.058533, 64.0), (876.40625, 44.0), (884.408203, 44.0), (887.322693, 56.0), (903.180908, 76.0), (906.845215, 56.0), (913.696716, 88.0), (914.533142, 176.0), (923.541382, 88.0), (924.8302, 204.0), (926.97406, 108.0), (927.968079, 128.0), (938.334167, 48.0), (945.242188, 148.0), (949.377075, 84.0), (956.042419, 44.0), (972.295776, 192.0), (976.371216, 40.0), (981.614624, 184.0), (983.286499, 128.0), (985.140991, 156.0), (989.668945, 116.0), (989.969482, 80.0), (990.890259, 76.0), (1013.965759, 100.0), (1015.481018, 96.0), (1022.571411, 160.0), (1023.468994, 68.0), (1024.029419, 76.0), (1027.943726, 204.0), (1033.816406, 92.0), (1043.026245, 96.0), (1047.053955, 200.0), (1047.51123, 56.0), (1049.586426, 60.0), (1052.741821, 180.0), (1063.884766, 84.0), (1064.235352, 84.0), (1070.144165, 76.0), (1071.356934, 56.0), (1072.158325, 64.0), (1084.510742, 56.0), (1089.872314, 200.0), (1093.55481, 204.0), (1100.232178, 52.0), (1101.183105, 80.0), (1109.573608, 148.0), (1117.483521, 176.0), (1119.660278, 84.0), (1124.460327, 36.0), (1126.697266, 56.0), (1144.598389, 28.0), (1150.335815, 180.0), (1165.981934, 140.0), (1166.036255, 156.0), (1176.887817, 112.0), (1191.771362, 80.0), (1196.895752, 68.0), (1200.540894, 204.0), (1200.9823, 80.0), (1201.430664, 100.0), (1206.928223, 268.0), (1210.720337, 152.0), (1218.593262, 76.0), (1222.368774, 168.0), (1225.084106, 96.0), (1225.216431, 44.0), (1226.449829, 104.0), (1227.746582, 176.0), (1236.003418, 144.0), (1239.392456, 156.0), (1242.898315, 188.0), (1249.594116, 124.0), (1255.659058, 124.0), (1257.45813, 104.0), (1262.177124, 108.0), (1262.375, 176.0), (1267.344116, 236.0), (1267.804688, 176.0), (1268.371704, 208.0), (1270.491943, 72.0), (1273.870972, 164.0), (1275.071777, 116.0), (1275.647461, 108.0), (1276.984253, 136.0), (1277.702637, 48.0), (1278.229126, 160.0), (1280.065674, 72.0), (1281.71106, 188.0), (1281.782349, 160.0), (1282.680298, 132.0), (1295.671875, 148.0), (1299.062744, 140.0), (1303.801514, 52.0), (1311.149292, 160.0), (1313.384277, 128.0), (1314.798462, 164.0), (1319.327271, 120.0), (1319.970703, 96.0), (1320.679443, 200.0), (1321.106201, 148.0), (1322.358032, 220.0), (1324.848877, 56.0), (1325.1604, 76.0), (1325.587891, 132.0), (1327.327515, 88.0), (1327.929443, 168.0), (1327.994751, 196.0), (1328.45166, 180.0), (1334.523071, 196.0), (1335.286621, 176.0), (1342.153687, 132.0), (1348.438843, 168.0), (1349.966797, 48.0), (1353.552368, 116.0), (1354.687622, 116.0), (1355.08313, 104.0), (1356.622192, 172.0), (1358.983643, 172.0), (1362.69873, 80.0), (1363.124878, 68.0), (1363.947998, 212.0), (1370.446167, 144.0), (1370.77771, 152.0), (1375.01062, 116.0), (1376.405884, 164.0), (1378.304199, 56.0), (1378.927856, 212.0), (1383.022339, 236.0), (1383.947754, 128.0), (1387.526245, 124.0), (1389.528687, 100.0), (1390.879272, 168.0), (1395.789917, 112.0), (1398.497803, 176.0), (1403.362305, 100.0), (1404.436157, 60.0), (1404.607666, 68.0), (1407.712402, 140.0), (1411.119629, 172.0), (1411.25415, 100.0), (1417.878906, 136.0), (1418.395996, 60.0), (1419.745605, 136.0), (1419.798096, 160.0), (1421.620972, 148.0), (1423.490112, 200.0), (1430.241333, 88.0), (1434.482056, 56.0), (1438.40918, 192.0), (1440.488647, 188.0), (1440.896606, 148.0), (1445.750977, 176.0), (1445.856934, 180.0), (1447.590454, 112.0), (1449.393311, 176.0), (1456.501709, 160.0), (1458.705322, 180.0), (1465.12793, 112.0), (1468.276001, 164.0), (1469.381958, 168.0), (1470.755615, 136.0), (1471.366211, 220.0), (1473.596313, 100.0), (1479.186523, 104.0), (1480.403931, 60.0), (1483.23584, 152.0), (1483.744507, 180.0), (1484.35791, 152.0), (1485.531372, 196.0), (1487.088989, 184.0), (1489.346313, 168.0), (1489.407715, 48.0), (1491.459229, 192.0), (1496.636597, 236.0), (1497.545288, 168.0), (1498.238647, 196.0), (1500.373291, 136.0), (1500.589111, 148.0), (1501.452759, 96.0), (1501.514526, 124.0), (1502.02356, 88.0), (1502.139282, 88.0), (1502.270386, 224.0), (1504.099121, 48.0)]"
4977,CCMSLIB00000577828,5991,CC(C)C(C(=O)NC(CC1=CC=CC=C1)CO)NC(=O)C(C2CCN=C(N2)N)NC(=O)NC(CC3=CC=CC=C3)C(=O)O,[M + H]+,Unknown (LCMS),P,,,596.3191084840905,"[(141.072342, 604.0), (152.113739, 4192.0), (153.085663, 2752.0), (155.09758, 1316.0), (166.096664, 348.0), (181.078476, 3884.0), (182.084778, 468.0), (183.093018, 2164.0), (194.13295, 1336.0), (195.11792, 5884.0), (196.124786, 1020.0), (198.103714, 384.0), (199.087311, 1960.0), (200.09726, 496.0), (201.104248, 740.0), (211.161911, 2368.0), (212.146393, 624.0), (222.125168, 1336.0), (223.128784, 400.0), (226.169617, 8628.0), (227.167664, 1232.0), (233.171051, 428.0), (237.137787, 7348.0), (238.128448, 1240.0), (251.171188, 1188.0), (252.147903, 13016.0), (253.148651, 2032.0), (254.159912, 1760.0), (259.144409, 384.0), (264.145447, 420.0), (272.173218, 460.0), (279.1604, 428.0), (280.142548, 1528.0), (281.150208, 604.0), (282.154083, 612.0), (285.128387, 488.0), (298.155334, 836.0), (300.148438, 804.0), (316.168274, 852.0), (318.15686, 1368.0), (331.138702, 820.0), (346.150055, 1856.0), (348.166107, 1720.0), (349.171783, 416.0), (354.181213, 576.0), (355.209656, 1264.0), (373.218445, 1052.0), (374.207336, 508.0), (387.245728, 1012.0), (390.248352, 1260.0), (391.241852, 428.0), (398.21521, 3936.0), (399.211487, 1504.0), (403.238739, 1376.0), (404.248779, 504.0), (405.257965, 33680.0), (406.260712, 6620.0), (407.271667, 7584.0), (408.27948, 772.0), (411.258545, 872.0), (413.226135, 8164.0), (414.229523, 1876.0), (415.239838, 2400.0), (416.228119, 2384.0), (417.223358, 1956.0), (429.221344, 1680.0), (430.22641, 904.0), (431.237274, 33936.0), (432.239166, 8364.0), (433.252106, 25732.0), (434.254852, 5560.0), (435.254791, 460.0), (446.197632, 388.0), (576.335693, 400.0), (577.344116, 452.0), (578.30249, 1364.0), (579.302979, 524.0), (580.324402, 376.0), (594.304321, 1496.0), (595.31543, 552.0), (596.316284, 20848.0), (597.319702, 9456.0), (598.330872, 14708.0), (599.334961, 3868.0), (600.338196, 472.0)]"
5005,CCMSLIB00001058794,2815,CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C,[M + H]+,Orbitrap (LCMS),P,,,317.1641880800905,"[(70.065506, 684187.5625), (71.060776, 717155.625), (74.38839, 299828.3125), (79.055817, 315132.125), (80.049858, 442495.03125), (82.065399, 587556.0625), (82.39518, 357845.5), (83.060715, 378379.46875), (84.0812, 743379.625), (84.480446, 339458.25), (85.063828, 373472.40625), (86.071548, 2234968.0), (91.350677, 359322.28125), (93.070091, 526839.6875), (94.135643, 351223.71875), (95.085777, 842473.125), (96.04451, 4210858.5), (96.080948, 1848260.0), (97.039749, 3269811.0), (97.050385, 338686.21875), (97.101418, 384704.21875), (98.060249, 3689283.0), (107.073235, 401691.0), (108.01152, 118838144.0), (108.04348, 341755.5), (108.993568, 351982.46875), (109.07618, 748433.9375), (110.096672, 3688556.25), (112.11235, 1607971.875), (119.476402, 343279.40625), (120.081017, 515041.75), (122.071495, 2419452.25), (122.096825, 437497.90625), (123.091751, 707681.4375), (124.063553, 356820.4375), (124.087479, 438416.71875), (130.549408, 374978.90625), (136.08728, 452351.78125), (137.094971, 430017.8125), (137.107529, 498301.90625), (138.06662, 5348857.0), (138.091583, 1657183.375), (138.102737, 2151235.75), (139.074158, 4933869.5), (139.123215, 720664.6875), (140.107056, 18910018.0), (140.110199, 397516.5), (140.143631, 428785.65625), (142.097946, 414188.25), (146.793488, 382814.96875), (148.086975, 5294246.5), (150.103104, 47958444.0), (150.106171, 603077.6875), (151.074188, 397318.15625), (151.123489, 3049679.5), (152.082214, 4054885.25), (153.089691, 1600962.125), (154.097641, 782795.0625), (164.082214, 650455.875), (164.118607, 402368.40625), (165.090088, 8659030.0), (165.102661, 13297122.0), (166.097717, 154837984.0), (166.123093, 503055.6875), (167.105804, 13817494.0), (179.129395, 626663.125), (180.113495, 3806894.25), (180.149704, 7337237.0), (181.121429, 2265869.75), (182.129074, 4315715.5), (191.118103, 608427.75), (192.149796, 11776856.0), (193.13385, 9451148.0), (194.129257, 10832475.0), (196.13237, 1409204.5), (202.944687, 343209.71875), (208.14473, 61702916.0), (209.152435, 20258064.0), (210.160248, 82203032.0), (210.166031, 713096.125), (224.176422, 4394122.5), (228.080658, 696977.5), (232.475494, 389019.03125), (237.20813, 54275476.0), (244.075562, 855370.3125), (244.695221, 436246.34375), (253.202377, 1598103.125), (254.09613, 1657853.875), (262.08551, 3804339.75), (272.106323, 46785408.0), (279.14679, 373619.65625), (290.116882, 1700330.375), (313.094299, 407416.65625), (317.16449, 377005184.0)]"
5045,CCMSLIB00000849607,6035,CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CCC(CC3)C(C)(C)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,513.2694239320905,"[(71.160614, 80.0), (79.053345, 444.0), (81.035606, 279.0), (81.069504, 1028.0), (81.583458, 189.0), (82.06958, 188.0), (83.050507, 135.0), (85.028625, 467.0), (87.037178, 209.0), (89.525024, 158.0), (91.056984, 261.0), (92.057747, 431.0), (93.033722, 826.0), (93.069855, 2385.0), (94.030212, 132.0), (95.04895, 278.0), (95.086479, 171.0), (97.030037, 319.0), (99.042053, 540.0), (105.074776, 140.0), (106.076981, 57.0), (107.049881, 499.0), (109.028419, 195.0), (111.045486, 1013.0), (117.283165, 77.0), (119.086365, 606.0), (121.101952, 6486.0), (122.105179, 641.0), (123.043556, 546.0), (123.121109, 108.0), (124.047386, 564.0), (124.405052, 123.0), (125.059135, 904.0), (126.061356, 117.0), (127.038063, 591.0), (131.082382, 226.0), (132.9039, 102.0), (133.030075, 148.0), (137.025314, 140.0), (137.059586, 5211.0), (137.903809, 135.0), (138.06044, 1652.0), (138.083588, 251.0), (139.061981, 342.0), (139.115479, 592.0), (141.094849, 149.0), (145.04718, 181.0), (147.043503, 376.0), (147.60144, 103.0), (148.044922, 478.0), (148.311005, 115.0), (148.492935, 68.0), (148.646133, 145.0), (149.061996, 620.0), (149.096375, 21195.0), (149.225174, 134.0), (149.356598, 87.0), (150.059677, 70.0), (150.102036, 1483.0), (151.07579, 107.0), (151.369507, 97.0), (155.069519, 135.0), (161.069305, 590.0), (161.256683, 103.0), (162.063339, 381.0), (163.037567, 118.0), (163.060806, 182.0), (164.331985, 80.0), (164.472031, 80.0), (166.512375, 203.0), (167.107513, 6274.0), (167.973465, 158.0), (168.110657, 243.0), (168.967499, 113.0), (169.12381, 172.0), (172.079407, 68.0), (172.99942, 167.0), (173.134155, 156.0), (173.538315, 127.0), (174.055603, 158.0), (175.074966, 94.0), (177.039383, 91.0), (177.069656, 128.0), (181.619659, 271.0), (183.022247, 178.0), (189.135239, 146.0), (196.086533, 95.0), (197.063797, 88.0), (204.109818, 94.0), (218.983566, 122.0), (227.05806, 207.0), (231.021164, 113.0), (237.075623, 665.0), (238.08049, 131.0), (243.098312, 137.0), (244.100327, 193.0), (251.146851, 114.0), (255.098755, 166.0), (269.693512, 122.0), (270.053986, 436.0), (271.098602, 2356.0), (272.056976, 225.0), (272.099091, 1692.0), (273.027802, 103.0), (273.112152, 140.0), (274.1091, 68.0), (275.168793, 142.0), (280.962341, 166.0), (281.106079, 140.0), (285.068604, 468.0), (285.106934, 95.0), (286.073578, 129.0), (292.710541, 151.0), (293.139343, 2533.0), (293.413025, 98.0), (293.568878, 65.0), (294.14444, 685.0), (298.094757, 111.0), (299.188934, 136.0), (311.150513, 6338.0), (312.158966, 500.0), (313.161102, 110.0), (314.305481, 152.0), (317.153992, 75.0), (327.110138, 77.0), (329.160645, 6795.0), (329.328461, 167.0), (329.621979, 70.0), (330.098511, 104.0), (330.160645, 518.0), (331.501434, 114.0), (332.050995, 106.0), (346.303894, 66.0), (361.023651, 101.0), (371.26413, 162.0), (377.212311, 148.0), (387.321625, 74.0), (393.05603, 85.0), (395.246582, 93.0), (406.588104, 187.0), (421.005554, 91.0), (429.119202, 125.0), (435.162323, 133.0), (437.080872, 66.0), (441.116974, 77.0), (461.225189, 154.0), (495.261627, 144.0), (513.231934, 109.0), (513.277954, 237.0), (515.318848, 195.0), (563.269958, 75.0), (622.260193, 112.0), (1905.329956, 219.0)]"
5092,CCMSLIB00000849034,6066,CC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC=C(C=C3)OC)O)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,355.1540002560905,"[(70.000603, 250.0), (70.036705, 227.0), (72.245979, 267.0), (72.573578, 114.0), (73.086205, 114.0), (73.563858, 267.0), (74.656586, 272.0), (76.418854, 373.0), (77.043449, 356.0), (77.13166, 288.0), (77.353836, 302.0), (78.189041, 255.0), (78.445457, 182.0), (79.000206, 203.0), (79.019493, 3493.0), (79.054474, 236.0), (79.322433, 191.0), (79.463539, 358.0), (79.597717, 311.0), (80.020782, 213.0), (81.034119, 9585.0), (81.075233, 76.0), (81.307327, 252.0), (82.036934, 605.0), (85.551079, 183.0), (87.041985, 190.0), (87.24411, 141.0), (87.411308, 330.0), (90.04081, 252.0), (90.118263, 154.0), (91.016281, 219.0), (91.053413, 1515.0), (92.023361, 281.0), (92.78212, 169.0), (92.997383, 10299.0), (94.002899, 185.0), (94.040718, 245.0), (94.370216, 213.0), (94.947227, 250.0), (95.010841, 94.0), (95.050209, 437.0), (95.086403, 188.0), (95.41758, 274.0), (96.373283, 198.0), (97.029167, 8141.0), (97.783325, 211.0), (97.915909, 195.0), (98.533546, 159.0), (98.910591, 246.0), (99.008247, 8780.0), (99.867332, 303.0), (100.011375, 760.0), (103.05468, 1197.0), (103.424591, 104.0), (103.587181, 153.0), (103.801056, 277.0), (104.990738, 159.0), (105.008049, 229.0), (105.045204, 651.0), (105.071075, 5285.0), (106.974991, 210.0), (107.014198, 192.0), (107.049408, 317.0), (107.083717, 148.0), (107.766129, 376.0), (108.501953, 184.0), (108.751022, 142.0), (109.02916, 8492.0), (109.065315, 264.0), (110.032959, 226.0), (111.008675, 2375.0), (111.043015, 373.0), (111.540298, 219.0), (111.885437, 261.0), (112.623589, 313.0), (113.02063, 222.0), (115.518158, 338.0), (116.060318, 176.0), (116.918739, 230.0), (117.018776, 1711.0), (118.026566, 278.0), (118.042099, 534.0), (118.506683, 261.0), (119.012413, 249.0), (119.063179, 226.0), (119.349197, 119.0), (120.057091, 1549.0), (121.029457, 1419.0), (121.065559, 19398.0), (121.150444, 103.0), (121.485542, 74.0), (122.037819, 89.0), (122.069427, 1499.0), (123.008247, 23781.0), (123.03894, 158.0), (124.011543, 725.0), (124.651375, 262.0), (125.095779, 520.0), (125.456123, 194.0), (126.67038, 359.0), (127.03833, 870.0), (127.519279, 252.0), (127.661301, 255.0), (128.048767, 308.0), (131.00354, 229.0), (132.204895, 190.0), (133.065689, 4683.0), (133.626648, 194.0), (134.065231, 293.0), (134.572418, 137.0), (135.042557, 2675.0), (135.081421, 38736.0), (135.96109, 112.0), (136.050812, 231.0), (136.063828, 279.0), (136.084869, 2149.0), (136.320999, 103.0), (136.673401, 117.0), (136.783707, 102.0), (136.88028, 104.0), (137.023666, 23086.0), (137.835724, 353.0), (138.026291, 1734.0), (138.642334, 266.0), (139.039673, 185.0), (139.13945, 136.0), (139.618515, 311.0), (140.061188, 229.0), (140.371445, 189.0), (140.546814, 322.0), (140.572815, 149.0), (141.018265, 34824.0), (141.159973, 148.0), (141.19754, 186.0), (141.584717, 278.0), (142.024109, 1233.0), (143.018585, 139.0), (143.218491, 182.0), (144.00679, 180.0), (144.060745, 471.0), (144.271179, 151.0), (144.523697, 229.0), (144.964783, 143.0), (145.340958, 315.0), (145.87149, 409.0), (146.031448, 169.0), (147.00589, 2010.0), (147.078659, 166.0), (147.738983, 156.0), (148.01004, 333.0), (149.020081, 130.0), (149.137878, 183.0), (149.267426, 308.0), (149.904404, 169.0), (151.190826, 94.0), (151.424713, 178.0), (152.062546, 270.0), (153.021164, 2543.0), (153.0616, 219.0), (153.096146, 394.0), (154.022247, 153.0), (155.034424, 2427.0), (155.088837, 220.0), (156.066208, 246.0), (156.092804, 292.0), (156.164749, 182.0), (156.41246, 186.0), (157.105316, 217.0), (157.714752, 81.0), (159.086075, 854.0), (159.828781, 140.0), (160.068359, 254.0), (160.336609, 285.0), (160.518005, 224.0), (160.935883, 119.0), (161.017319, 356.0), (161.061127, 11140.0), (161.099747, 102.0), (161.597549, 95.0), (161.714096, 206.0), (162.06041, 329.0), (162.364792, 98.0), (162.786133, 154.0), (163.039734, 1997.0), (163.272903, 177.0), (163.999771, 181.0), (164.048019, 138.0), (164.143311, 378.0), (164.16362, 335.0), (164.194382, 282.0), (164.24054, 106.0), (164.287491, 377.0), (164.517731, 301.0), (164.543198, 197.0), (164.565186, 182.0), (164.602997, 198.0), (164.654709, 259.0), (164.72438, 143.0), (164.744781, 158.0), (164.769836, 626.0), (164.818405, 179.0), (164.856705, 265.0), (164.894302, 124.0), (164.95752, 1733.0), (165.019028, 851883.0), (165.071304, 1254.0), (165.112213, 573.0), (165.125473, 619.0), (165.161575, 510.0), (165.241943, 620.0), (165.281387, 293.0), (165.30777, 249.0), (165.326126, 219.0), (165.35788, 218.0), (165.381638, 284.0), (165.431549, 396.0), (165.470001, 336.0), (165.501038, 420.0), (165.560013, 404.0), (165.599823, 172.0), (165.690704, 186.0), (165.720139, 451.0), (165.773651, 142.0), (165.842316, 94.0), (165.860657, 167.0), (165.88324, 234.0), (165.937073, 289.0), (166.022034, 53981.0), (166.588196, 108.0), (166.799362, 217.0), (166.893677, 110.0), (166.964935, 194.0), (167.026077, 989.0), (167.077713, 140.0), (167.124893, 89.0), (167.153458, 228.0), (167.178879, 405.0), (167.223663, 621.0), (167.271133, 240.0), (167.298141, 301.0), (167.314804, 380.0), (167.335861, 413.0), (167.388412, 380.0), (167.44606, 137.0), (167.493973, 149.0), (167.580139, 213.0), (168.055511, 623.0), (168.455139, 166.0), (168.566223, 110.0), (169.029663, 146.0), (169.078201, 178.0), (169.204163, 101.0), (170.557739, 131.0), (171.079178, 1110.0), (172.085159, 297.0), (173.098724, 269.0), (173.532776, 216.0), (174.232925, 118.0), (174.414215, 131.0), (174.828278, 104.0), (175.066635, 191.0), (177.070526, 152.0), (177.502289, 107.0), (177.756729, 175.0), (178.459839, 304.0), (178.813339, 128.0), (179.032867, 1555.0), (179.07045, 146.0), (179.385284, 116.0), (180.037323, 154.0), (181.05275, 219.0), (181.073227, 503.0), (182.077911, 464.0), (182.522812, 90.0), (182.642426, 155.0), (182.905411, 126.0), (182.938843, 154.0), (183.0298, 126131.0), (183.081329, 579.0), (183.314224, 219.0), (183.433868, 139.0), (183.466675, 181.0), (183.518936, 121.0), (183.776489, 243.0), (184.032669, 7346.0), (184.08725, 129.0), (185.053879, 1222.0), (185.340546, 120.0), (185.37381, 118.0), (186.065933, 118.0), (187.081268, 207.0), (190.004181, 133.0), (190.659637, 135.0), (190.95816, 272.0), (191.034714, 18690.0), (191.125809, 94.0), (191.681595, 74.0), (192.039185, 1073.0), (192.108719, 211.0), (192.490128, 264.0), (193.039444, 188.0), (193.08078, 190.0), (193.18483, 104.0), (193.279449, 103.0), (195.0905, 282.0), (197.058273, 224.0), (197.098297, 389.0), (197.292068, 192.0), (198.068481, 228.0), (198.091568, 198.0), (198.56189, 112.0), (199.052109, 152.0), (199.074966, 278.0), (201.100449, 214.0), (203.08812, 307.0), (204.080505, 238.0), (205.07991, 89.0), (206.045593, 597.0), (206.188614, 270.0), (208.200409, 336.0), (209.059006, 205.0), (210.06987, 179.0), (210.13295, 264.0), (211.06282, 937.0), (211.588333, 201.0), (212.042618, 307.0), (213.091736, 719.0), (215.070511, 207.0), (220.048309, 115.0), (221.081848, 25141.0), (222.086334, 2222.0), (223.421036, 181.0), (223.554916, 184.0), (223.606323, 100.0), (223.993423, 168.0), (225.061584, 433.0), (225.091629, 564.0), (226.035751, 170.0), (227.069839, 1611.0), (227.214279, 231.0), (233.518066, 181.0), (235.664246, 261.0), (235.860123, 179.0), (236.083084, 220.0), (237.058289, 119.0), (237.101181, 268.0), (238.062653, 217.0), (239.093567, 1787.0), (239.511948, 153.0), (240.041992, 180.0), (240.089798, 337.0), (241.882416, 231.0), (242.056946, 157.0), (247.095474, 156.0), (249.04982, 289.0), (250.071686, 135.0), (251.036072, 290.0), (253.085876, 374.0), (254.088394, 166.0), (257.081848, 7449.0), (258.089844, 437.0), (260.291199, 214.0), (265.434113, 255.0), (266.056274, 107.0), (266.874847, 76.0), (269.076294, 310.0), (269.771423, 193.0), (272.100311, 181.0), (280.093719, 119.0), (281.084229, 3082.0), (282.080048, 113.0), (287.091797, 3203.0), (288.103973, 103.0), (288.298676, 142.0), (298.11853, 377.0), (298.267975, 177.0), (298.455933, 140.0), (298.595459, 116.0), (298.665802, 267.0), (298.7005, 103.0), (298.752991, 236.0), (299.002258, 605.0), (299.092682, 193722.0), (299.269897, 73.0), (299.345245, 137.0), (299.366272, 170.0), (299.500916, 354.0), (299.609009, 234.0), (299.853424, 98.0), (300.095245, 23525.0), (300.431396, 188.0), (301.097992, 103.0), (302.128265, 105.0), (302.310577, 120.0), (306.187317, 299.0), (310.983765, 103.0), (313.144287, 325.0), (315.207947, 115.0), (316.519043, 136.0), (317.370941, 114.0), (318.460205, 75.0), (329.574799, 248.0), (354.968597, 178.0), (355.156464, 36703.0), (355.840881, 142.0), (356.034515, 217.0), (356.158569, 6454.0), (373.074585, 107.0), (448.102631, 164.0), (1105.026855, 99.0), (1232.668457, 217.0), (1297.826538, 113.0), (1321.754761, 272.0), (1394.936401, 152.0), (1486.111816, 201.0), (1579.190674, 330.0), (1580.545898, 271.0), (1599.681763, 100.0), (1601.728882, 276.0), (1610.512573, 263.0), (1661.019409, 196.0), (1673.283203, 332.0), (1675.537231, 116.0), (1680.877563, 208.0), (1714.624512, 168.0), (1736.800537, 216.0), (1757.513916, 121.0), (1757.660522, 202.0), (1806.43335, 310.0), (1818.889404, 341.0), (1832.349365, 299.0), (1846.983398, 227.0), (1878.277344, 296.0), (1881.743774, 268.0), (1930.450684, 121.0), (1955.102417, 147.0), (1999.534912, 258.0)]"
5125,CCMSLIB00003135162,6092,CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C,[M + H]+,Unknown (LCMS),P,,,706.5381314740905,"[(76.700638, 20.0), (79.769043, 57.0), (81.074432, 60.0), (86.099312, 2696.0), (86.138687, 18.0), (86.804108, 19.0), (87.099709, 95.0), (87.747299, 28.0), (87.782021, 13.0), (89.817398, 12.0), (93.070503, 24.0), (95.076561, 35.0), (95.0942, 35.0), (98.864426, 23.0), (98.986702, 290.0), (104.109535, 273.0), (105.906357, 12.0), (111.193298, 13.0), (116.996422, 71.0), (125.002563, 2206.0), (126.008583, 63.0), (127.009911, 45.0), (136.995544, 43.0), (143.012787, 97.0), (163.016083, 34.0), (171.013168, 41.0), (179.771164, 38.0), (182.547806, 40.0), (182.869614, 23.0), (183.573975, 16.0), (183.634293, 18.0), (183.67897, 23.0), (184.075607, 11614.0), (184.150894, 17.0), (184.173859, 18.0), (184.228226, 20.0), (184.275742, 27.0), (184.397095, 19.0), (184.430969, 14.0), (184.585083, 15.0), (184.669128, 25.0), (184.998825, 13.0), (185.078201, 757.0), (185.29483, 23.0), (185.741104, 32.0), (186.080658, 192.0), (186.234039, 16.0), (186.539993, 16.0), (186.613922, 22.0), (188.133545, 14.0), (190.630905, 13.0), (192.649841, 20.0), (193.577194, 17.0), (194.125519, 24.0), (196.66452, 15.0), (544.406189, 11.0), (703.569153, 39.0), (704.590332, 22.0), (705.591797, 139.0), (706.485352, 28.0), (706.536011, 224.0), (706.605896, 81.0), (706.974121, 22.0), (707.536011, 192.0), (710.657654, 16.0), (1991.616211, 41.0)]"
5147,CCMSLIB00000856076,6108,CCC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)CC)C)C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,765.4783540680905,"[(69.947174, 36.0), (70.002762, 155.0), (70.035423, 1635.0), (70.055855, 346.0), (70.070389, 135.0), (70.096199, 304.0), (70.121002, 51.0), (70.146416, 120.0), (70.202873, 182.0), (70.319908, 57.0), (70.351517, 78.0), (70.469566, 189.0), (70.52253, 205.0), (70.564346, 293.0), (70.698593, 138.0), (70.785629, 352.0), (70.911163, 356.0), (71.048615, 17003.0), (71.077942, 132.0), (71.10289, 31.0), (71.246613, 98.0), (71.492134, 234.0), (71.507759, 169.0), (71.717743, 263.0), (71.753052, 231.0), (71.798897, 114.0), (71.873978, 209.0), (71.889786, 139.0), (71.914116, 219.0), (71.949562, 195.0), (71.974007, 104.0), (72.015144, 205.0), (72.050728, 424.0), (72.179314, 173.0), (72.258942, 277.0), (72.286934, 139.0), (72.389595, 242.0), (72.733955, 95.0), (72.768394, 203.0), (72.786736, 222.0), (72.867393, 81.0), (73.018837, 149.0), (73.064857, 284.0), (73.109268, 374.0), (73.174957, 261.0), (73.207458, 519.0), (73.246956, 181.0), (73.337654, 140.0), (73.395401, 132.0), (73.563164, 131.0), (73.830894, 191.0), (74.072319, 80.0), (74.168892, 200.0), (74.36734, 221.0), (74.56179, 184.0), (74.583015, 154.0), (74.71492, 255.0), (74.735497, 254.0), (74.765762, 254.0), (74.938934, 164.0), (74.989677, 78.0), (75.011063, 577.0), (75.043633, 8204.0), (75.076866, 25.0), (75.163147, 142.0), (75.181801, 88.0), (75.30481, 228.0), (75.391609, 110.0), (75.456268, 105.0), (75.700493, 153.0), (75.945473, 169.0), (76.041893, 236.0), (76.402534, 199.0), (76.435059, 24.0), (76.495224, 241.0), (76.621376, 150.0), (76.775925, 159.0), (76.811958, 191.0), (76.873405, 52.0), (77.037224, 1078.0), (77.217804, 70.0), (77.352188, 301.0), (77.540886, 55.0), (77.813835, 171.0), (77.890213, 395.0), (78.736191, 196.0), (78.820229, 401.0), (78.877563, 280.0), (79.053795, 19291.0), (79.105316, 22.0), (79.137856, 327.0), 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(83.084686, 26591.0), (83.14592, 90.0), (83.373772, 329.0), (83.422035, 249.0), (83.543182, 144.0), (83.636787, 432.0), (83.715485, 76.0), (84.052124, 1301.0), (84.08625, 855.0), (84.113129, 73.0), (84.260811, 149.0), (84.39547, 249.0), (84.422218, 69.0), (84.536812, 251.0), (84.64534, 321.0), (84.716209, 96.0), (84.770622, 316.0), (84.886894, 110.0), (84.91909, 76.0), (85.00499, 93.0), (85.02739, 184.0), (85.064606, 17789.0), (85.108589, 178.0), (85.239952, 70.0), (85.429039, 211.0), (85.519745, 107.0), (85.603836, 195.0), (85.646034, 266.0), (85.783737, 157.0), (85.79879, 141.0), (85.915939, 113.0), (86.030518, 137.0), (86.067162, 1147.0), (86.174538, 168.0), (86.483406, 132.0), (86.555328, 110.0), (86.604515, 155.0), (86.631973, 88.0), (86.723145, 317.0), (86.797966, 136.0), (86.840843, 184.0), (86.86908, 125.0), (86.934975, 160.0), (87.01432, 176.0), (87.043884, 576.0), (87.089111, 77.0), (87.140732, 281.0), (87.154739, 284.0), (87.194763, 192.0), (87.285881, 52.0), (87.476654, 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5315,CCMSLIB00000848089,6223,CC1=CC(=C(C2=C1C(=O)C=C(O2)CC(=O)C)C3C(C(C(C(O3)CO)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,395.1336587360905,"[(79.053986, 397.0), (83.00515, 210.0), (83.048935, 165.0), (85.028275, 593.0), (86.287651, 205.0), (87.31694, 282.0), (91.052086, 720.0), (92.113655, 180.0), (93.780098, 243.0), (94.279373, 192.0), (95.048424, 398.0), (96.008987, 274.0), (96.360153, 265.0), (97.028282, 158.0), (97.655327, 118.0), (99.122688, 191.0), (103.040375, 141.0), (105.045143, 186.0), (105.061234, 166.0), (106.072372, 209.0), (107.047653, 399.0), (108.047539, 175.0), (108.421967, 112.0), (109.026047, 841.0), (113.296768, 151.0), (113.728554, 186.0), (115.05603, 374.0), (115.563713, 175.0), (117.068123, 447.0), (119.047623, 370.0), (121.063393, 907.0), (122.067757, 203.0), (122.178314, 355.0), (123.045311, 246.0), (124.045311, 253.0), (126.964645, 230.0), (127.835793, 275.0), (128.055161, 179.0), (129.070694, 540.0), (130.750626, 217.0), (131.048828, 127.0), (131.07811, 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(341.367096, 89.0), (342.103149, 2675.0), (343.11084, 84.0), (345.881165, 89.0), (349.111542, 148.0), (356.560547, 170.0), (357.951996, 136.0), (358.167053, 131.0), (358.538513, 231.0), (358.752075, 118.0), (358.865234, 162.0), (359.112061, 41526.0), (359.236969, 118.0), (359.280792, 168.0), (359.42215, 69.0), (359.939026, 88.0), (360.041534, 207.0), (360.115173, 4898.0), (361.737854, 91.0), (362.798889, 103.0), (363.968292, 162.0), (366.800323, 70.0), (376.282227, 106.0), (376.680786, 80.0), (376.909576, 205.0), (377.022736, 119.0), (377.123657, 40988.0), (377.197083, 214.0), (377.398804, 84.0), (378.124268, 5170.0), (378.705811, 257.0), (379.130188, 271.0), (380.513123, 126.0), (380.598328, 90.0), (380.640045, 119.0), (381.868866, 234.0), (386.84314, 81.0), (389.648132, 111.0), (392.077545, 95.0), (394.155579, 199.0), (394.750702, 175.0), (394.962097, 313.0), (395.029388, 297.0), (395.134247, 77213.0), (395.446899, 100.0), (395.610443, 94.0), (395.663025, 90.0), (395.756287, 203.0), 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5343,CCMSLIB00000850426,6242,C1CCN2CC(NC(=O)C2C1)CC3=CC=CC=C3,[M + H]+,Bruker Q-ToF (LCMS),P,,,245.16483971209053,"[(70.064308, 24825.0), (70.1026, 43.0), (70.191093, 283.0), (70.257141, 169.0), (70.312027, 239.0), (70.408752, 112.0), (70.570496, 236.0), (70.615913, 81.0), (70.646828, 143.0), (70.768295, 245.0), (70.825859, 181.0), (70.893333, 57.0), (70.96801, 221.0), (71.0653, 1429.0), (71.223145, 39.0), (71.380142, 263.0), (71.561401, 96.0), (71.586258, 257.0), (71.617798, 88.0), (71.837769, 239.0), (71.981804, 71.0), (72.069359, 214.0), (72.102997, 229.0), (72.136185, 183.0), (72.174332, 216.0), (72.209976, 91.0), (72.287148, 517.0), (72.445221, 123.0), (72.576927, 222.0), (72.608604, 169.0), (72.727043, 165.0), (72.768684, 414.0), (72.931931, 181.0), (72.949104, 73.0), (72.971809, 230.0), (73.198891, 108.0), (73.240685, 217.0), (73.2752, 260.0), (73.376617, 28.0), (73.440857, 186.0), (73.508713, 200.0), (73.631142, 141.0), (73.790924, 355.0), (73.850929, 161.0), (73.935295, 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(305.503967, 356.0), (313.369598, 97.0), (314.193085, 276.0), (314.809326, 231.0), (315.086121, 22186.0), (316.090088, 2101.0), (316.437653, 87.0), (331.052368, 111.0), (353.018707, 130.0), (367.818787, 101.0), (407.058167, 202.0), (452.588715, 168.0), (885.927429, 118.0), (1124.853027, 163.0), (1448.006592, 331.0), (1511.514282, 88.0), (1522.237061, 241.0), (1539.015747, 232.0), (1539.569824, 172.0), (1674.992432, 169.0), (1720.196777, 194.0), (1740.206909, 296.0), (1747.706787, 103.0), (1751.945435, 205.0), (1811.322876, 332.0), (1825.344727, 235.0), (1835.698608, 357.0), (1853.137085, 296.0), (1874.719727, 197.0), (1881.193848, 239.0), (1891.220581, 79.0), (1894.667969, 124.0), (1907.146484, 212.0), (1910.733398, 211.0), (1917.304199, 160.0), (1932.878418, 161.0), (1933.661377, 311.0), (1940.968384, 264.0), (1965.445435, 267.0), (1965.917358, 265.0), (1973.245728, 112.0)]"
5470,CCMSLIB00000579490,1904,C1=CC2=NNN=C2C(=C1)O,[M + H]+,Orbitrap (LCMS),P,,,136.05053823209053,"[(53.038799, 229378.59375), (54.034, 130208.5), (63.0229, 163251.796875), (68.013199, 151475.40625), (80.0495, 6935366.5), (81.033501, 633763.125), (90.033798, 256628.0), (108.044403, 651382.375), (136.050507, 105975400.0)]"
5538,CCMSLIB00000853597,6376,CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)OC(=O)C(=CCO)C(CC4C(=C)CCC5C4(CCC(C5(C)CO)O)C)O)(C)CO)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,701.4259245720905,"[(70.79332, 220.0), (71.083405, 158.0), (71.892052, 104.0), (72.232063, 240.0), (72.483261, 351.0), (72.895546, 180.0), (73.54763, 203.0), (73.735352, 137.0), (74.093666, 168.0), (74.182404, 158.0), (75.241989, 65.0), (75.885109, 96.0), (76.206429, 204.0), (77.037216, 790.0), (77.792221, 54.0), (77.978645, 200.0), (78.000076, 176.0), (78.04686, 134.0), (78.074738, 227.0), (78.165176, 214.0), (78.640579, 104.0), (79.030655, 344.0), (79.053017, 4377.0), (79.101181, 208.0), (79.65303, 145.0), (79.72953, 130.0), (80.053894, 160.0), (80.583664, 148.0), (81.03022, 223.0), (81.069183, 12590.0), (81.14711, 161.0), (81.480545, 54.0), (81.554626, 168.0), (82.036926, 120.0), (82.072548, 529.0), (82.115082, 240.0), (82.163116, 202.0), (82.53347, 68.0), (82.718369, 48.0), (83.047981, 864.0), (83.084229, 989.0), (83.434753, 71.0), 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5603,CCMSLIB00000068221,6419,CCCCCC(C(C)(C)C(=O)N1C(COC1=O)CC2=CC=CC=C2)O,[M + H]+,Q-ToF (LCMS),P,,,348.2169348600906,"[(96.072205, 192.0), (97.396904, 172.0), (99.578552, 232.0), (100.881157, 188.0), (104.904953, 196.0), (105.470146, 228.0), (107.775032, 208.0), (110.644081, 176.0), (111.07769, 168.0), (111.941132, 160.0), (112.082207, 172.0), (113.31562, 196.0), (115.056686, 236.0), (116.06189, 216.0), (117.033783, 164.0), (117.070435, 3140.0), (117.903801, 280.0), (117.918922, 180.0), (118.074028, 544.0), (118.143707, 152.0), (118.687103, 164.0), (125.13588, 172.0), (125.383034, 160.0), (126.13266, 160.0), (127.79599, 156.0), (133.91748, 164.0), (134.099411, 604.0), (135.006363, 164.0), (135.098846, 152.0), (135.506134, 260.0), (142.062393, 216.0), (143.916626, 156.0), (144.112411, 236.0), (145.261063, 196.0), (145.306625, 148.0), (146.720169, 208.0), (152.988556, 200.0), (153.129639, 1840.0), (153.158569, 212.0), (154.14975, 140.0), (155.223618, 200.0), (155.620468, 140.0), (158.871063, 152.0), (160.076996, 196.0), (171.140732, 168.0), (177.645493, 220.0), (177.796677, 212.0), (178.016922, 172.0), (178.086609, 13036.0), (178.216049, 156.0), (178.612, 160.0), (178.790192, 236.0), (179.088715, 1452.0), (179.120193, 164.0), (179.154816, 204.0), (180.096146, 252.0), (186.579697, 144.0), (188.997894, 216.0), (189.203079, 192.0), (190.107208, 184.0), (201.122055, 232.0), (219.457565, 140.0), (231.30484, 148.0), (231.998245, 176.0), (246.89328, 152.0), (257.052032, 160.0), (259.347321, 164.0), (259.401764, 148.0), (261.032074, 140.0), (273.556946, 160.0), (275.056152, 232.0), (286.214691, 204.0), (292.195251, 200.0), (292.906433, 260.0), (302.884521, 144.0), (304.069794, 204.0), (313.617798, 204.0), (330.20517, 488.0), (332.216766, 220.0), (346.176025, 144.0), (349.147308, 176.0), (349.189606, 248.0), (351.241669, 188.0), (351.317902, 260.0), (361.791077, 140.0), (361.923523, 156.0), (1487.332886, 168.0), (1615.648438, 204.0), (1660.140381, 256.0), (1680.01062, 232.0), (1727.539917, 248.0), (1745.031494, 192.0), (1813.522827, 176.0), (1823.244995, 152.0), (1826.321533, 172.0), (1855.840088, 144.0), (1888.931396, 152.0), (1902.756592, 228.0), (1919.673096, 248.0), (1926.216187, 208.0), (1933.3302, 256.0), (1937.487549, 196.0), (1964.676514, 208.0)]"
5625,CCMSLIB00000850371,6436,CCC(C)C=C(C)C=CC(=O)CC1=CC(=C(C(=C1C=O)O)C)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,317.17473570009054,"[(70.61924, 205.0), (71.047142, 127.0), (72.689522, 295.0), (73.06414, 397.0), (73.445839, 83.0), (74.387894, 141.0), (75.645958, 273.0), (75.692207, 69.0), (77.036957, 695.0), (77.102562, 132.0), (77.266068, 47.0), (77.337044, 208.0), (77.404411, 220.0), (77.553734, 217.0), (78.779449, 176.0), (78.879234, 84.0), (79.01667, 1037.0), (79.053749, 9456.0), (79.163925, 143.0), (79.247635, 440.0), (79.552505, 219.0), (79.661407, 111.0), (80.05764, 1032.0), (80.167625, 94.0), (80.38179, 58.0), (80.425613, 236.0), (81.007965, 216.0), (81.031883, 136.0), (81.069054, 29067.0), (81.10421, 229.0), (81.209396, 45.0), (81.48568, 76.0), (81.500237, 132.0), (82.067719, 644.0), (82.293312, 36.0), (82.754768, 160.0), (82.872177, 51.0), (82.916855, 121.0), (83.011963, 6836.0), (83.086876, 542.0), (84.559753, 185.0), (84.790634, 67.0), (84.958519, 285.0), (84.988388, 176.0), (85.066238, 120.0), (85.791328, 141.0), (86.169357, 146.0), (86.255089, 153.0), (87.286064, 121.0), (89.565979, 105.0), (89.732033, 163.0), (90.162064, 143.0), (90.791962, 87.0), (91.054321, 22137.0), (91.098862, 201.0), (91.543625, 89.0), (92.057686, 1690.0), (92.754852, 97.0), (92.816093, 103.0), (93.070793, 4263.0), (93.138, 178.0), (93.361435, 53.0), (93.453812, 167.0), (94.041214, 2413.0), (94.075935, 993.0), (94.535576, 264.0), (94.995453, 174.0), (95.049698, 9316.0), (95.085503, 6047.0), (95.739586, 65.0), (96.053253, 449.0), (96.256943, 213.0), (96.391197, 147.0), (97.069687, 559.0), (97.57756, 277.0), (97.70549, 48.0), (99.736443, 106.0), (99.944931, 232.0), (100.131378, 193.0), (100.249985, 46.0), (101.004089, 115.0), (102.307007, 74.0), (102.566231, 296.0), (103.021767, 229.0), (103.05513, 1602.0), (103.086098, 140.0), (103.190201, 171.0), (103.587456, 81.0), (104.064354, 244.0), (104.308029, 185.0), (105.044365, 3396.0), (105.07019, 4240.0), (106.044922, 247.0), (106.071259, 324.0), (107.029266, 306.0), (107.050674, 3753.0), (107.087799, 2817.0), (108.035774, 241.0), (108.057579, 232.0), (108.093018, 922.0), (108.423637, 261.0), (108.635056, 206.0), (109.001297, 287.0), (109.026009, 130.0), (109.064888, 23694.0), (109.101158, 5423.0), (109.15995, 119.0), (109.203079, 107.0), (109.231438, 156.0), (109.289085, 244.0), (109.341774, 146.0), (109.36969, 27.0), (109.47287, 128.0), (109.625137, 39.0), (110.034813, 424.0), (110.068977, 1409.0), (110.10537, 45.0), (110.93718, 112.0), (111.04599, 352.0), (111.082024, 335.0), (112.359558, 152.0), (113.0923, 154.0), (113.777618, 191.0), (115.05529, 2183.0), (115.745285, 41.0), (115.994873, 49.0), (116.061325, 928.0), (116.979294, 113.0), (117.070381, 2807.0), (117.873932, 163.0), (118.043945, 157.0), (118.085419, 218.0), (118.623138, 169.0), (118.935936, 138.0), (119.050423, 8405.0), (119.086174, 2310.0), (119.111572, 50.0), (119.25341, 167.0), (119.516563, 67.0), (119.959488, 42.0), (120.054459, 735.0), (120.093597, 127.0), (120.466003, 66.0), (120.82547, 76.0), (120.87442, 81.0), (121.045692, 829.0), (121.065811, 9032.0), (121.102081, 2864.0), (122.035896, 222.0), (122.06913, 988.0), (122.104645, 117.0), (122.817032, 57.0), (122.906464, 64.0), (122.955261, 106.0), (122.990211, 97.0), (123.016876, 207.0), (123.044853, 1408.0), (123.082016, 701.0), (123.117165, 16075.0), (123.165215, 34.0), (123.284279, 130.0), (123.849808, 178.0), (123.934578, 56.0), (124.056587, 299.0), (124.121262, 1039.0), (124.199646, 207.0), (124.404037, 32.0), (124.623672, 78.0), (124.977943, 106.0), (125.019928, 85.0), (125.059639, 2476.0), (126.059944, 161.0), (126.753105, 187.0), (127.076111, 160.0), (128.061981, 1338.0), (128.447159, 201.0), (129.043686, 229.0), (129.069672, 2362.0), (129.301529, 41.0), (130.037064, 170.0), (130.076996, 1160.0), (130.281662, 54.0), (131.049911, 1135.0), (131.085205, 1481.0), (131.125839, 85.0), (132.057129, 691.0), (132.453125, 199.0), (133.06633, 1194.0), (133.101196, 1175.0), (134.104523, 163.0), (135.005249, 142.0), (135.043869, 19592.0), (135.07869, 1444.0), (135.11882, 1350.0), (135.960846, 55.0), (136.025848, 173.0), (136.050568, 1467.0), (136.086075, 319.0), (136.158264, 157.0), (136.466415, 54.0), (136.536011, 203.0), (136.580276, 101.0), (136.719559, 152.0), (136.806732, 54.0), (136.869736, 213.0), (136.90538, 102.0), (136.953278, 153.0), (136.997849, 386.0), (137.06044, 270023.0), (137.09819, 256.0), (137.135544, 294.0), (137.252686, 114.0), (137.373657, 170.0), (137.62709, 84.0), (137.698776, 36.0), (137.836578, 117.0), (137.899948, 53.0), (138.064453, 17945.0), (138.217407, 150.0), (138.2603, 102.0), (138.294617, 49.0), (138.534042, 59.0), (138.65007, 242.0), (138.863464, 35.0), (138.990234, 83.0), (139.073532, 1027.0), (139.113419, 44.0), (139.141479, 113.0), (139.199768, 125.0), (139.369888, 128.0), (140.055328, 57.0), (140.991425, 177.0), (141.055817, 1795.0), (141.066574, 1648.0), (142.074799, 364.0), (142.219254, 104.0), (143.054291, 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(157.09935, 382.0), (158.071106, 367.0), (159.046417, 1637.0), (159.081406, 1997.0), (159.121704, 524.0), (159.825546, 239.0), (160.051468, 1987.0), (160.086502, 330.0), (160.122375, 128.0), (161.020309, 163.0), (161.060196, 5755.0), (162.06752, 670.0), (162.102493, 203.0), (162.594635, 167.0), (163.007767, 260.0), (163.039276, 8913.0), (163.075729, 5982.0), (163.114532, 159.0), (163.229568, 74.0), (163.722702, 96.0), (164.043777, 648.0), (164.082657, 269.0), (164.693939, 284.0), (164.749466, 165.0), (164.769531, 102.0), (165.055618, 154045.0), (165.100327, 465.0), (165.12822, 3343.0), (165.2146, 53.0), (165.263733, 82.0), (165.33931, 48.0), (165.366074, 122.0), (165.41806, 94.0), (165.474426, 78.0), (165.637024, 57.0), (165.793625, 71.0), (165.984665, 130.0), (166.013306, 35.0), (166.05954, 12715.0), (166.133469, 148.0), (166.350296, 98.0), (166.37616, 77.0), (166.416321, 54.0), (166.611877, 91.0), (166.645294, 90.0), (166.705856, 76.0), (167.070908, 3133.0), (167.13855, 77.0), 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5683,CCMSLIB00000848022,6475,CC(=CCCC(=CCC1=C(C(=C(C=C1)O)C(=O)C2=C(C=C(C=C2O)C(=O)O)C=O)O)C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,439.1751296240905,"[(76.963829, 191.0), (77.040131, 241.0), (80.798775, 304.0), (80.912971, 150.0), (81.033249, 260.0), (81.064499, 268.0), (87.113899, 105.0), (91.150909, 181.0), (93.03289, 177.0), (95.049057, 432.0), (102.879265, 139.0), (104.849731, 128.0), (105.331444, 220.0), (109.029488, 2246.0), (110.029022, 193.0), (112.049217, 196.0), (115.050476, 182.0), (115.193169, 111.0), (119.010872, 414.0), (121.027794, 1406.0), (122.872833, 162.0), (123.044571, 21640.0), (124.046173, 600.0), (127.043633, 396.0), (129.073685, 163.0), (137.024094, 456.0), (139.033249, 213.0), (139.055847, 578.0), (139.823761, 352.0), (141.068741, 2359.0), (143.051361, 131.0), (147.057266, 283.0), (149.022919, 3679.0), (150.024216, 246.0), (151.05632, 929.0), (152.061996, 303.0), (152.973206, 257.0), (154.079605, 141.0), (154.161621, 238.0), (155.036667, 201.0), (155.06134, 160.0), (156.112503, 143.0), (157.063858, 829.0), (157.098877, 230.0), (159.044083, 172.0), (161.023987, 212.0), (163.075027, 136.0), (165.019547, 383.0), (167.036026, 3758.0), (167.963486, 192.0), (168.052643, 561.0), (169.064117, 1494.0), (170.071396, 370.0), (171.042435, 107.0), (173.053925, 158.0), (174.571335, 144.0), (175.040619, 166.0), (179.047714, 340.0), (181.066925, 169.0), (183.0466, 346.0), (184.053574, 193.0), (185.047958, 473.0), (188.329453, 239.0), (189.01828, 830.0), (190.020859, 167.0), (192.701263, 182.0), (192.939545, 402.0), (193.01326, 38312.0), (193.183517, 146.0), (193.271591, 165.0), (193.76825, 161.0), (194.018295, 2949.0), (194.141632, 200.0), (195.044724, 4516.0), (195.130997, 111.0), (195.180527, 114.0), (195.727982, 168.0), (196.044357, 867.0), (197.01059, 326.0), (197.060043, 5231.0), (197.364182, 121.0), (197.828491, 138.0), (198.061569, 339.0), (199.060242, 214.0), (203.039139, 675.0), (205.874405, 136.0), (207.056702, 150.0), (208.046799, 343.0), (210.064224, 300.0), (213.055817, 1926.0), (214.063843, 258.0), (214.891052, 246.0), (215.035172, 254.0), (216.032257, 192.0), (217.014923, 3063.0), (218.019424, 375.0), (219.031204, 167.0), (219.101486, 168.0), (220.069443, 210.0), (223.040192, 4879.0), (224.045059, 830.0), (224.166321, 193.0), (225.052689, 1773.0), (226.057968, 411.0), (226.229919, 85.0), (227.038025, 543.0), (228.036133, 184.0), (229.049988, 321.0), (230.053207, 500.0), (231.060272, 319.0), (232.395401, 212.0), (234.563385, 183.0), (235.023834, 13799.0), (235.084518, 255.0), (236.025452, 2080.0), (240.937134, 130.0), (241.008759, 759.0), (241.049347, 15697.0), (241.772537, 110.0), (242.04808, 752.0), (243.007751, 191.0), (243.029037, 385.0), (243.057037, 283.0), (243.596512, 146.0), (246.160904, 166.0), (247.16925, 174.0), (248.94577, 88.0), (251.033478, 5576.0), (251.362732, 161.0), (252.041519, 1844.0), (253.049591, 912.0), (254.153625, 83.0), (254.645706, 188.0), (255.062927, 252.0), (262.639557, 201.0), (264.058228, 154.0), (265.05011, 140.0), (267.054718, 132.0), (268.380676, 147.0), (268.994904, 394.0), (269.044403, 16774.0), (270.047516, 977.0), (270.722931, 103.0), (273.041534, 117.0), (276.11145, 108.0), (278.201477, 188.0), (279.031311, 2486.0), (283.062653, 439.0), (287.055176, 452.0), (288.063995, 219.0), (293.04364, 133.0), (294.385956, 111.0), (294.683594, 116.0), (296.495392, 128.0), (296.960541, 192.0), (296.994812, 598.0), (297.039734, 31196.0), (297.163452, 200.0), (297.557281, 98.0), (297.959106, 196.0), (298.043549, 4310.0), (298.198944, 90.0), (301.134125, 120.0), (309.075195, 438.0), (311.059937, 1192.0), (312.054138, 148.0), (314.952118, 128.0), (314.989746, 118.0), (315.05069, 16823.0), (316.052094, 2147.0), (321.077667, 210.0), (329.070312, 709.0), (330.06424, 96.0), (335.486359, 90.0), (338.078583, 122.0), (339.089966, 234.0), (343.067078, 134.0), (351.093048, 421.0), (353.105927, 164.0), (355.074768, 262.0), (355.105743, 218.0), (361.056641, 80.0), (365.117004, 252.0), (371.108459, 110.0), (384.124176, 99.0), (1531.400757, 121.0)]"
5709,CCMSLIB00000079722,6492,COC(=O)C1=CC=CC=C1NC(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3,[M + H]+,Unknown (LCMS),P,,,368.161,"[(94.966576, 140.0), (95.053436, 160.0), (95.071335, 160.0), (95.28492, 56.0), (95.310181, 92.0), (95.41124, 128.0), (95.502632, 256.0), (95.559044, 104.0), (95.80629, 64.0), (95.872536, 164.0), (95.927109, 60.0), (95.942703, 64.0), (95.973953, 144.0), (96.045929, 548.0), (96.075821, 124.0), (96.14946, 200.0), (96.165077, 184.0), (96.183807, 140.0), (96.204109, 176.0), (96.250969, 152.0), (96.299469, 148.0), (96.334396, 156.0), (96.337563, 236.0), (96.369209, 164.0), (96.421173, 152.0), (96.444984, 140.0), (96.45723, 104.0), (96.508743, 172.0), (96.555817, 156.0), (96.600449, 112.0), (96.615753, 248.0), (96.655579, 164.0), (96.739738, 132.0), (96.757355, 168.0), (96.790161, 164.0), (96.853302, 132.0), (96.870934, 116.0), (96.898361, 196.0), (96.937546, 164.0), (97.009758, 180.0), (97.053192, 216.0), (97.078041, 244.0), (97.178581, 172.0), (97.216003, 192.0), (97.297264, 308.0), (97.316109, 244.0), (97.383072, 200.0), (97.443771, 144.0), (97.469307, 136.0), (97.490929, 80.0), (97.524338, 200.0), (97.658035, 200.0), (97.68557, 132.0), (97.724915, 128.0), (97.764267, 128.0), (97.827255, 308.0), (97.90995, 108.0), (97.936897, 140.0), (97.96022, 172.0), (97.982826, 140.0), (98.055328, 156.0), (98.120781, 180.0), (98.164154, 168.0), (98.205574, 172.0), (98.246758, 204.0), (98.265167, 152.0), (98.296318, 168.0), (98.341705, 112.0), (98.448318, 172.0), (98.464111, 152.0), (98.499664, 148.0), (98.520515, 160.0), (98.554985, 116.0), (98.575424, 92.0), (98.630074, 228.0), (98.663681, 140.0), (98.688515, 180.0), (98.887199, 128.0), (99.023804, 220.0), (99.101059, 148.0), (99.186279, 136.0), (99.285492, 184.0), (99.34491, 152.0), (99.422295, 132.0), (99.52948, 140.0), (99.556618, 192.0), (99.617004, 148.0), (99.631851, 176.0), (99.699516, 140.0), (99.716911, 136.0), (99.761398, 164.0), (99.861351, 148.0), (99.917412, 328.0), (99.944901, 112.0), (99.962807, 188.0), (99.991936, 176.0), (100.026489, 132.0), (100.045059, 148.0), (100.066307, 156.0), (100.100159, 204.0), (100.117691, 144.0), (100.145958, 196.0), (100.39109, 128.0), (100.518806, 148.0), (100.544693, 220.0), (100.588608, 184.0), (100.758347, 196.0), (100.886246, 156.0), (100.918236, 536.0), (101.014763, 104.0), (101.17231, 156.0), (101.218361, 184.0), (101.240234, 184.0), (101.27243, 120.0), (101.386627, 212.0), (101.430717, 220.0), (101.480835, 204.0), (101.502892, 116.0), (101.536133, 236.0), (101.651329, 208.0), (101.722, 168.0), (101.747665, 188.0), (101.81192, 196.0), (101.922401, 204.0), (102.006668, 168.0), (102.087822, 224.0), (102.193153, 224.0), (102.250183, 180.0), (102.30304, 168.0), (102.33271, 128.0), (102.367508, 212.0), (102.403191, 136.0), (102.445488, 104.0), (102.507942, 64.0), (102.600662, 156.0), (102.667198, 132.0), (102.706169, 124.0), (102.814461, 144.0), (102.838684, 156.0), (102.935585, 172.0), (102.949715, 196.0), (102.973953, 128.0), (102.998192, 108.0), (103.012329, 208.0), (103.054008, 380.0), (103.057114, 212.0), (103.212952, 164.0), (103.376251, 140.0), (103.394463, 168.0), (103.526047, 176.0), (103.574654, 188.0), (103.665039, 216.0), (103.716492, 128.0), (103.769196, 60.0), (103.811775, 124.0), (103.828003, 160.0), (103.852341, 124.0), (103.876678, 220.0), (103.898994, 156.0), (103.913193, 188.0), (103.930695, 160.0), (104.01844, 204.0), (104.049362, 684.0), (104.07962, 148.0), (104.0979, 424.0), (104.185234, 156.0), (104.221802, 148.0), (104.244011, 172.0), (104.290894, 172.0), (104.311218, 164.0), (104.368149, 160.0), (104.421021, 100.0), (104.470985, 176.0), (104.52253, 204.0), (104.586662, 240.0), (104.612282, 112.0), (104.640778, 160.0), (104.66114, 68.0), (104.693718, 108.0), (104.716125, 156.0), (104.760933, 176.0), (104.785378, 228.0), (104.805756, 176.0), (104.826126, 108.0), (104.885231, 128.0), (104.932121, 136.0), (104.956581, 256.0), (104.989212, 216.0), (105.005524, 188.0), (105.028557, 164.0), (105.058693, 856.0), (105.168747, 140.0), (105.227943, 196.0), (105.256531, 152.0), (105.4506, 140.0), (105.466949, 116.0), (105.489433, 124.0), (105.546677, 60.0), (105.579102, 196.0), (105.616211, 184.0), (105.695457, 200.0), (105.733414, 208.0), (105.755341, 216.0), (105.788086, 176.0), (105.831085, 140.0), (105.855652, 88.0), (105.874084, 172.0), (105.894562, 164.0), (105.945557, 192.0), (105.999039, 188.0), (106.024193, 232.0), (106.065605, 1816.0), (106.089218, 388.0), (106.136375, 40.0), (106.16713, 48.0), (106.196579, 212.0), (106.249176, 148.0), (106.325096, 156.0), (106.370132, 140.0), (106.435944, 156.0), (106.655762, 216.0), (106.695892, 184.0), (106.715378, 136.0), (106.729767, 200.0), (106.785294, 100.0), (106.831505, 128.0), (106.847, 180.0), (106.881973, 124.0), (106.896378, 212.0), (106.927696, 148.0), (106.982826, 48.0), (107.013702, 148.0), (107.048706, 32.0), (107.067238, 424.0), (107.081657, 148.0), (107.120789, 116.0), (107.141388, 132.0), (107.203201, 168.0), (107.218338, 236.0), (107.26709, 164.0), (107.349564, 164.0), (107.40937, 164.0), (107.43, 148.0), (107.454758, 192.0), (107.48983, 156.0), (107.50634, 136.0), (107.524261, 280.0), (107.638451, 160.0), (107.654968, 180.0), (107.683968, 192.0), (107.714859, 192.0), (107.803703, 228.0), (107.836769, 176.0), (107.890511, 244.0), (107.948189, 196.0), (107.971146, 44.0), (108.004242, 244.0), (108.045029, 1672.0), (108.079521, 184.0), (108.129745, 224.0), (108.165634, 232.0), (108.184265, 220.0), (108.316788, 180.0), (108.366508, 172.0), (108.383087, 84.0), (108.430748, 108.0), (108.449539, 176.0), (108.546837, 144.0), (108.604904, 132.0), (108.633942, 172.0), (108.72731, 200.0), (108.804108, 64.0), (108.829742, 104.0), (108.84771, 148.0), (108.874702, 228.0), (108.953629, 72.0), (108.993813, 176.0), (109.022202, 144.0), (109.052711, 1696.0), (109.121971, 136.0), (109.13652, 156.0), (109.151077, 216.0), (109.192673, 128.0), (109.225319, 424.0), (109.282112, 180.0), (109.338295, 56.0), (109.411148, 376.0), (109.451172, 216.0), (109.489922, 192.0), (109.526245, 140.0), (109.55603, 112.0), (109.60276, 168.0), (109.675697, 112.0), (109.692375, 136.0), (109.722374, 292.0), (109.769508, 40.0), (109.82785, 156.0), (109.978134, 220.0), (110.016312, 164.0), (110.059608, 236.0), (110.140991, 48.0), (110.228737, 208.0), (110.326065, 148.0), (110.362946, 172.0), (110.38047, 88.0), (110.477531, 260.0), (110.520363, 144.0), (110.693108, 48.0), (110.774788, 228.0), (110.818779, 84.0), (110.843925, 184.0), (110.862785, 192.0), (110.946625, 292.0), (110.994843, 164.0), (111.021484, 364.0), (111.076637, 100.0), (111.11779, 200.0), (111.14167, 144.0), (111.286491, 216.0), (111.390129, 196.0), (111.43367, 296.0), (111.452126, 144.0), (111.492348, 108.0), (111.57222, 168.0), (111.696281, 168.0), (111.727501, 176.0), (111.763603, 188.0), (111.797272, 224.0), (111.934143, 180.0), (111.997276, 136.0), (112.049515, 100.0), (112.071007, 232.0), (112.10894, 216.0), (112.140549, 112.0), (112.159637, 176.0), 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(1492.900146, 184.0), (1492.993896, 164.0), (1493.192383, 172.0), (1493.64624, 132.0), (1493.923096, 160.0), (1493.99231, 96.0), (1494.546265, 60.0), (1494.900269, 192.0), (1495.077271, 196.0), (1495.361938, 152.0), (1495.631348, 88.0), (1495.685181, 180.0), (1495.764404, 168.0), (1495.900757, 136.0), (1496.231812, 176.0), (1496.478149, 164.0), (1496.609009, 144.0), (1497.01709, 180.0), (1497.571655, 196.0), (1497.741089, 232.0), (1498.033813, 188.0), (1498.119995, 200.0), (1498.388184, 168.0), (1498.449829, 156.0), (1498.773315, 116.0), (1498.850464, 76.0), (1499.355469, 208.0), (1500.044922, 232.0), (1500.260864, 224.0), (1500.546021, 140.0), (1500.692505, 112.0), (1501.270874, 156.0), (1501.795288, 196.0), (1501.949585, 184.0), (1502.65918, 172.0), (1502.828979, 204.0), (1503.654663, 112.0)]"
5723,CCMSLIB00001058497,5916,CC(C)NC1=NC(=NC(=N1)SC)NC(C)C,[M + H]+,Orbitrap (LCMS),P,,,242.1433930600905,"[(70.047165, 417155.5625), (71.060585, 9975573.0), (73.93602, 301823.6875), (74.00602, 1331457.75), (84.573143, 295194.9375), (85.051003, 2166314.5), (91.032448, 26903306.0), (96.055733, 12648501.0), (102.037338, 1316725.625), (110.046188, 381286.40625), (112.96534, 355065.25), (113.081581, 3091935.0), (116.027191, 5056424.5), (119.715523, 662062.25), (138.07695, 10956375.0), (144.058762, 6894234.0), (158.035507, 284857.8125), (158.048676, 14169004.0), (186.053421, 1656888.5), (186.079971, 323562720.0), (195.663589, 327905.8125), (203.093552, 323989.34375), (223.177017, 356741.21875), (242.142319, 187168432.0)]"
5755,CCMSLIB00000853239,6520,COC(=O)CC(C1C(C(C(O1)C2=CC=CC=C2)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,283.11761474809055,"[(71.011742, 2227.0), (71.048325, 1047.0), (71.160194, 110.0), (72.015221, 250.0), (72.909538, 96.0), (75.947319, 313.0), (79.045166, 190.0), (80.094406, 301.0), (81.031715, 255.0), (82.606033, 98.0), (83.991287, 233.0), (84.719124, 132.0), (84.986664, 51.0), (85.028145, 10531.0), (85.426529, 54.0), (86.032326, 128.0), (87.006187, 708.0), (87.043114, 161.0), (89.036972, 163.0), (91.053734, 21442.0), (91.37365, 67.0), (92.056656, 1291.0), (92.767776, 161.0), (93.013649, 47.0), (95.01284, 5955.0), (96.015381, 424.0), (97.02887, 327.0), (97.720642, 295.0), (98.449875, 111.0), (98.790855, 169.0), (99.044144, 5574.0), (99.270081, 78.0), (100.048935, 229.0), (101.021065, 185.0), (103.016518, 242.0), (103.054695, 3144.0), (104.05687, 486.0), (105.019661, 183.0), (105.035126, 838.0), (105.069069, 412.0), (107.782555, 97.0), (109.031837, 237.0), (110.032921, 155.0), (112.010811, 124.0), (113.001488, 148.0), (113.0233, 8273.0), (114.022049, 185.0), (114.118744, 206.0), (114.57354, 79.0), (115.05442, 3136.0), (116.039864, 146.0), (116.062706, 100.0), (117.06897, 3966.0), (118.073906, 560.0), (119.050293, 796.0), (120.050308, 105.0), (120.892578, 49.0), (121.063332, 402.0), (125.057655, 147.0), (126.048729, 167.0), (127.038567, 2522.0), (128.041031, 772.0), (128.059769, 1468.0), (129.070572, 1161.0), (130.005096, 91.0), (130.076584, 137.0), (131.034088, 2125.0), (131.084167, 875.0), (133.063019, 109.0), (135.574661, 138.0), (137.025772, 449.0), (138.032257, 101.0), (138.496933, 140.0), (140.106064, 140.0), (140.991699, 147.0), (141.070068, 6375.0), (141.106171, 117.0), (142.072037, 399.0), (143.039444, 138.0), (143.085754, 110.0), (144.056122, 818.0), (144.317612, 42.0), (144.924454, 54.0), (144.984665, 62.0), (145.051682, 4200.0), (145.06337, 3873.0), (145.299255, 120.0), (145.321411, 66.0), (145.683655, 91.0), (146.067108, 364.0), (146.471085, 97.0), (147.046646, 588.0), (147.080185, 94.0), (147.330627, 54.0), (151.04068, 140.0), (152.063187, 113.0), (153.071014, 409.0), (155.061386, 2153.0), (156.066055, 373.0), (157.052963, 107.0), (158.073959, 236.0), (159.085358, 885.0), (160.082687, 226.0), (164.059448, 153.0), (169.05275, 7434.0), (170.070129, 405.0), (171.045471, 305.0), (171.072296, 120.0), (172.027893, 142.0), (172.05278, 2069.0), (173.059357, 6515.0), (176.088562, 67.0), (181.082413, 189.0), (185.095535, 112.0), (187.018661, 109.0), (187.075562, 18051.0), (187.645233, 64.0), (188.021637, 217.0), (188.078171, 890.0), (189.56456, 127.0), (189.61084, 94.0), (197.060043, 908.0), (198.068634, 228.0), (201.088699, 89.0), (206.067001, 118.0), (207.090118, 161.0), (214.573517, 50.0), (214.720215, 77.0), (214.787109, 131.0), (215.070541, 6793.0), (215.170319, 105.0), (216.068436, 605.0), (229.085983, 1987.0), (233.084396, 349.0), (247.095184, 1577.0), (248.092682, 87.0), (265.07901, 153.0), (1050.703247, 115.0), (1291.71582, 268.0), (1530.595581, 295.0), (1598.96814, 224.0), (1604.426392, 109.0), (1655.841919, 141.0), (1662.312988, 65.0), (1702.376587, 130.0), (1867.099243, 230.0), (1878.618042, 91.0), (1941.211182, 121.0), (1957.743652, 181.0), (1964.018921, 229.0), (1985.059082, 72.0)]"
5767,CCMSLIB00000855039,6529,COC1=C2C=COC2=CC3=C1C(=O)C=C(O3)COC4C(C(C(C(O4)CO)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,409.1129232920905,"[(70.037292, 546.0), (70.674065, 75.0), (71.010223, 1085.0), (71.049431, 978.0), (71.468948, 57.0), (72.019333, 142.0), (72.50013, 87.0), (72.554337, 129.0), (72.643845, 251.0), (72.964531, 172.0), (73.027367, 4956.0), (73.317291, 327.0), (73.72419, 158.0), (73.994194, 218.0), (74.031792, 513.0), (74.39946, 105.0), (74.585732, 79.0), (75.018814, 89.0), (75.041626, 70.0), (75.437881, 245.0), (75.66803, 59.0), (75.743477, 204.0), (76.028511, 230.0), (76.512268, 156.0), (76.850128, 54.0), (76.998116, 75.0), (77.682709, 178.0), (78.888931, 172.0), (79.007576, 225.0), (79.072289, 135.0), (79.23513, 163.0), (79.820656, 55.0), (80.009804, 288.0), (80.054832, 99.0), (80.546082, 110.0), (81.032013, 2523.0), (81.320297, 89.0), (81.590828, 69.0), (81.741386, 102.0), (82.035706, 171.0), (82.253082, 95.0), (83.011917, 630.0), (83.292496, 187.0), (83.404594, 223.0), (83.615395, 127.0), (83.729118, 69.0), (83.801956, 318.0), (84.92083, 42.0), (85.027145, 10814.0), (85.090225, 138.0), (85.604225, 310.0), (85.782089, 286.0), (86.031502, 271.0), (86.16658, 158.0), (87.04335, 1094.0), (88.045967, 136.0), (88.940285, 249.0), (88.973663, 31.0), (89.023407, 169.0), (89.597473, 83.0), (89.849579, 150.0), (90.301392, 223.0), (90.744232, 28.0), (91.043457, 224.0), (91.056808, 335.0), (91.289223, 64.0), (91.734467, 101.0), (91.820724, 142.0), (92.024712, 136.0), (92.057457, 174.0), (92.086044, 57.0), (92.452156, 130.0), (92.598213, 90.0), (92.971466, 123.0), (93.033836, 164.0), (93.307419, 274.0), (93.378632, 148.0), (93.485962, 160.0), (93.593224, 290.0), (94.044098, 175.0), (95.141808, 207.0), (95.183517, 107.0), (95.962311, 239.0), (96.399467, 250.0), (97.02813, 6752.0), (97.568542, 121.0), (98.01368, 169.0), (98.032104, 517.0), (98.701843, 153.0), (99.005585, 130.0), (99.045715, 2485.0), (99.1567, 190.0), (99.623466, 142.0), (100.048859, 130.0), (100.955956, 142.0), (101.022522, 2349.0), (101.408203, 319.0), (101.709236, 141.0), (101.84774, 50.0), (101.953537, 215.0), (102.027115, 40.0), (102.045464, 811.0), (102.235023, 81.0), (102.532845, 51.0), (102.761658, 176.0), (103.038765, 1878.0), (103.422623, 231.0), (104.064438, 406.0), (104.216171, 177.0), (104.487099, 300.0), (105.030746, 274.0), (105.060669, 263.0), (105.546371, 317.0), (105.617233, 141.0), (106.234383, 242.0), (107.049034, 204.0), (107.423851, 127.0), (107.756187, 272.0), (107.846786, 85.0), (108.074303, 94.0), (108.243172, 172.0), (108.843437, 111.0), (108.9776, 91.0), (109.028305, 1514.0), (109.161377, 116.0), (109.332489, 230.0), (109.933502, 197.0), (110.033279, 365.0), (110.28801, 118.0), (111.043243, 135.0), (111.151421, 70.0), (111.882515, 120.0), (112.698463, 150.0), (113.244926, 176.0), (113.54377, 199.0), (114.129044, 314.0), (114.251678, 257.0), (114.300331, 118.0), (114.905914, 277.0), (115.054817, 1384.0), (115.439453, 142.0), (115.460129, 56.0), (115.628143, 58.0), (115.775772, 84.0), (116.035179, 122.0), (116.063362, 595.0), (116.968552, 123.0), (117.071373, 1861.0), (117.181107, 185.0), (117.607941, 218.0), (118.042839, 311.0), (118.072556, 452.0), (118.964546, 77.0), (119.051529, 706.0), (119.083916, 613.0), (119.400673, 147.0), (120.022041, 410.0), (120.057236, 96.0), (121.030708, 228.0), (121.061447, 433.0), (121.12072, 268.0), (121.28978, 284.0), (122.03154, 122.0), (122.377251, 226.0), (123.011208, 102.0), (123.045876, 142.0), (123.474625, 128.0), (124.321358, 204.0), (124.585381, 162.0), (124.796585, 63.0), (125.023087, 96.0), (125.283859, 171.0), (125.621735, 105.0), (125.776108, 330.0), (126.601799, 112.0), (127.03936, 3177.0), (127.684761, 140.0), (127.938423, 260.0), (128.040527, 244.0), (128.063904, 2266.0), (128.084671, 189.0), (128.101379, 285.0), (129.028915, 205.0), (129.070557, 850.0), (129.496353, 210.0), (129.560043, 170.0), (129.594666, 178.0), (130.041107, 2139.0), (130.071564, 188.0), (130.904739, 241.0), (131.005569, 166.0), (131.049866, 2109.0), (131.116394, 131.0), (131.562424, 176.0), (132.019211, 208.0), (132.05687, 1109.0), (132.578629, 65.0), (132.731384, 166.0), (132.918076, 116.0), (133.029297, 364.0), (133.06868, 143.0), (133.410614, 59.0), (133.478043, 98.0), (133.575974, 138.0), (133.756836, 150.0), (134.030655, 507.0), (134.067871, 190.0), (134.335739, 189.0), (134.437805, 70.0), (135.005707, 99.0), (135.043884, 750.0), (135.079575, 385.0), (136.054733, 173.0), (136.080734, 142.0), (136.136856, 96.0), (136.193741, 120.0), (137.059372, 306.0), (137.272186, 144.0), (138.035995, 128.0), (138.152435, 271.0), (138.808273, 123.0), (138.837662, 32.0), (139.024414, 152.0), (140.364609, 263.0), (140.65387, 161.0), (141.054916, 255.0), (141.069748, 270.0), (141.477463, 164.0), (141.868027, 264.0), (142.042297, 373.0), (142.934692, 208.0), (143.02887, 132.0), (143.048126, 1292.0), (143.346664, 120.0), (143.380234, 328.0), (144.035187, 149.0), (144.058167, 1134.0), (144.737396, 103.0), (145.065781, 7719.0), (145.380783, 176.0), (146.03653, 800.0), (146.068451, 758.0), (146.166702, 150.0), (146.37056, 121.0), (147.044327, 5064.0), (147.079102, 820.0), (147.190491, 98.0), (147.518921, 55.0), (147.648117, 112.0), (148.05127, 885.0), (148.090302, 166.0), (148.147705, 235.0), (148.483963, 165.0), (148.536392, 110.0), (149.022873, 779.0), (149.058517, 350.0), (149.765427, 173.0), (149.885559, 70.0), (149.921051, 36.0), (150.003723, 170.0), (150.030731, 1155.0), (150.943329, 137.0), (151.039948, 576.0), (151.418274, 206.0), (152.082687, 127.0), (152.632492, 274.0), (153.063522, 341.0), (153.132889, 172.0), (153.993591, 166.0), (154.164261, 201.0), (154.983246, 298.0), (155.058502, 1974.0), (155.211075, 133.0), (156.058655, 578.0), (156.515533, 232.0), (157.007828, 114.0), (157.027893, 107.0), (157.067017, 1504.0), (157.099213, 250.0), (157.21553, 67.0), (157.552017, 77.0), (157.645935, 233.0), (158.038467, 2259.0), (158.163239, 412.0), (158.950699, 93.0), (159.019577, 235.0), (159.044006, 1732.0), (159.082169, 136.0), (159.249268, 57.0), (159.309158, 103.0), (159.371521, 113.0), (159.456757, 224.0), (159.757935, 52.0), (159.963058, 119.0), (160.018784, 566.0), (160.051971, 1840.0), (160.550095, 236.0), (160.587906, 183.0), (160.688644, 124.0), (160.98555, 119.0), (161.023209, 1948.0), (161.061584, 1263.0), (161.620682, 87.0), (161.69632, 196.0), (161.878876, 155.0), (162.032608, 701.0), (162.524567, 40.0), (162.730545, 186.0), (163.040146, 1891.0), (163.07634, 636.0), (163.395142, 77.0), (163.725708, 220.0), (163.912552, 181.0), (163.94754, 157.0), (164.04924, 4150.0), (164.078217, 275.0), (164.595215, 134.0), (164.867172, 22.0), (165.055847, 1343.0), (165.672531, 114.0), (165.692276, 259.0), (165.861359, 97.0), (166.115326, 276.0), (166.191055, 50.0), (166.255859, 217.0), (166.829437, 258.0), (167.052185, 147.0), (167.169159, 149.0), (168.017975, 142.0), (168.056259, 192.0), (168.427536, 42.0), (168.549255, 203.0), (169.06395, 78.0), (170.034668, 1002.0), (170.96228, 238.0), (171.045486, 5618.0), (171.18985, 76.0), (171.342163, 62.0), (171.579163, 80.0), (171.991455, 152.0), (172.017426, 142.0), (172.052811, 1220.0), (172.158051, 272.0), (172.225784, 70.0), (172.487122, 170.0), (172.678558, 196.0), (173.023788, 1229.0), (173.059891, 4923.0), (173.758453, 38.0), (174.036942, 378.0), (174.071838, 712.0), (174.234238, 160.0), (175.016403, 99.0), (175.041245, 3209.0), (175.074997, 6236.0), (176.011841, 4963.0), (176.048538, 2794.0), (176.076309, 338.0), (176.108978, 110.0), (176.184586, 193.0), (176.847763, 256.0), (177.017807, 4842.0), (177.056168, 2633.0), (177.103043, 70.0), (177.148788, 66.0), (177.946503, 224.0), (178.026474, 860.0), (178.180237, 149.0), (179.282028, 95.0), (179.440033, 95.0), (179.544769, 112.0), (179.604446, 161.0), (179.627426, 376.0), (180.109711, 76.0), (180.134705, 391.0), (180.758499, 43.0), (180.817139, 65.0), (181.045914, 139.0), (181.189087, 151.0), (181.289749, 171.0), (181.57019, 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(409.728577, 409.0), (409.778595, 101.0), (409.811981, 107.0), (409.844208, 116.0), (409.897552, 190.0), (409.94812, 295.0), (409.986481, 209.0), (410.117706, 77811.0), (410.193237, 422.0), (410.245117, 44.0), (410.269226, 70.0), (410.388306, 161.0), (410.436554, 56.0), (410.489502, 67.0), (410.651917, 202.0), (410.720642, 52.0), (410.752991, 179.0), (410.853088, 61.0), (411.013275, 24.0), (411.118317, 3267.0), (411.221008, 130.0), (411.384033, 36.0), (411.673065, 63.0), (411.712311, 55.0), (411.924561, 31.0), (411.965851, 191.0), (412.089294, 92.0), (412.148621, 26.0), (412.284424, 71.0), (412.305298, 77.0), (412.352722, 46.0), (412.42572, 83.0), (412.452942, 168.0), (412.477905, 181.0), (412.524963, 177.0), (412.61911, 308.0), (412.650787, 133.0), (412.710876, 77.0), (412.767365, 24.0), (412.800354, 36.0), (412.834503, 96.0), (412.865936, 125.0), (412.913727, 92.0), (412.939514, 116.0), (413.002075, 73.0), (413.291779, 106.0), (413.605896, 86.0), (413.863922, 148.0), (416.775269, 46.0), (421.143036, 107.0), (422.308014, 22.0), (422.561249, 28.0), (424.558716, 33.0), (425.009125, 100.0), (426.994446, 27.0), (427.817902, 83.0), (430.585846, 52.0), (432.671417, 41.0), (432.885284, 33.0), (477.776367, 61.0), (489.0289, 117.0), (506.46936, 25.0), (521.360718, 70.0), (525.970337, 117.0), (530.74707, 40.0), (534.257568, 24.0), (553.137268, 34.0), (595.62677, 24.0), (627.243896, 78.0), (672.343933, 71.0), (678.031433, 110.0), (678.77002, 21.0), (786.945679, 55.0), (830.241028, 37.0), (1019.064209, 32.0), (1297.562256, 179.0), (1485.410034, 220.0), (1634.050049, 70.0), (1675.945923, 147.0), (1689.538818, 36.0), (1731.02356, 141.0), (1756.727539, 182.0), (1772.956543, 236.0), (1823.915771, 201.0), (1843.493774, 175.0), (1845.341919, 56.0), (1845.455811, 34.0), (1848.135986, 170.0), (1874.390137, 81.0), (1880.845825, 288.0), (1886.411499, 53.0), (1890.203125, 33.0), (1898.576782, 116.0), (1914.614624, 46.0), (1918.610474, 273.0), (1956.014404, 302.0), (1962.468506, 154.0), (1975.823486, 98.0)]"
5784,CCMSLIB00000080564,6540,C1=CC=C2C(=C1)C(=CN2)C(=O)N,[M + H]+,Unknown (LCMS),P,,,161.071,"[(95.536522, 172.0), (96.24987, 148.0), (98.569778, 116.0), (99.461014, 160.0), (105.137383, 168.0), (108.338959, 196.0), (110.602562, 164.0), (111.653732, 112.0), (111.697906, 152.0), (115.552727, 164.0), (115.790337, 152.0), (116.049316, 2876.0), (116.480995, 64.0), (116.844307, 60.0), (117.025101, 216.0), (117.056938, 1176.0), (118.064369, 2216.0), (118.173355, 68.0), (118.383324, 56.0), (118.463463, 84.0), (118.519798, 28.0), (118.554466, 76.0), (119.064018, 152.0), (119.829987, 140.0), (120.043602, 160.0), (126.695007, 68.0), (128.976852, 88.0), (132.044174, 308.0), (134.055237, 116.0), (137.347534, 140.0), (141.142853, 76.0), (142.306259, 152.0), (143.058701, 188.0), (143.181351, 208.0), (143.946869, 160.0), (144.043671, 2480.0), (144.070602, 204.0), (145.050674, 384.0), (156.303436, 84.0), (367.456146, 88.0), (369.329926, 20.0), (582.834167, 80.0), (743.323669, 140.0), (781.387329, 224.0), (953.792664, 264.0), (1008.050598, 112.0), (1050.15625, 40.0), (1052.944458, 52.0), (1055.923828, 68.0), (1067.59082, 140.0), (1091.367065, 140.0), (1138.408569, 192.0), (1143.551636, 100.0), (1144.574951, 180.0), (1155.908325, 188.0), (1155.996338, 36.0), (1157.289185, 64.0), (1161.056763, 208.0), (1189.817993, 112.0), (1194.862427, 200.0), (1219.382812, 108.0), (1264.480957, 204.0), (1265.401245, 104.0), (1269.681152, 256.0), (1272.718262, 200.0), (1274.643188, 164.0), (1277.544067, 172.0), (1282.264893, 176.0), (1283.911743, 168.0), (1325.520996, 200.0), (1328.450073, 148.0), (1337.118408, 224.0), (1341.845947, 192.0), (1364.777466, 168.0), (1368.353271, 60.0), (1369.170532, 176.0), (1378.266113, 172.0), (1447.484009, 128.0), (1455.331909, 156.0), (1464.43457, 92.0), (1468.908813, 216.0), (1472.893311, 176.0), (1477.632935, 140.0), (1477.870117, 84.0), (1479.033325, 168.0)]"
5888,CCMSLIB00000848264,2920,CC=C(C)C(=O)OC(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C(C)(C)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,417.15439418009055,"[(73.06501, 136.0), (74.172737, 205.0), (74.790176, 141.0), (74.910851, 197.0), (75.011581, 224.0), (75.836357, 197.0), (77.038414, 149.0), (77.858185, 201.0), (79.05674, 173.0), (81.069099, 828.0), (81.770691, 223.0), (83.049469, 18324.0), (83.331818, 66.0), (83.545784, 405.0), (83.773346, 25.0), (84.052979, 797.0), (84.088585, 208.0), (84.137375, 290.0), (84.178078, 182.0), (84.539337, 129.0), (84.756386, 24.0), (85.065498, 144.0), (87.066032, 262.0), (88.452721, 189.0), (88.557045, 97.0), (89.039963, 1197.0), (90.945236, 206.0), (91.054138, 5800.0), (91.13504, 70.0), (92.032722, 274.0), (92.055557, 165.0), (92.356522, 81.0), (93.032333, 149.0), (93.072014, 98.0), (94.210289, 184.0), (95.013206, 376.0), (95.05777, 325.0), (95.085281, 75.0), (96.056023, 196.0), (96.742027, 139.0), (97.526787, 140.0), (98.968231, 294.0), (100.024857, 268.0), (101.060364, 8141.0), (101.113716, 58.0), (102.062828, 237.0), (102.342079, 309.0), (102.68573, 72.0), (103.020782, 208.0), (103.05323, 544.0), (104.029572, 251.0), (105.041893, 812.0), (105.070267, 558.0), (106.739433, 324.0), (106.888992, 303.0), (107.048264, 161.0), (107.968956, 251.0), (108.121819, 58.0), (109.027496, 2234.0), (109.062302, 279.0), (109.990295, 21.0), (110.725357, 92.0), (111.034279, 169.0), (114.564003, 192.0), (115.051178, 449.0), (116.498276, 142.0), (117.034203, 2081.0), (117.065834, 368.0), (117.118088, 81.0), (118.040863, 799.0), (118.99501, 88.0), (119.016159, 350.0), (119.049339, 8482.0), (119.503883, 93.0), (120.019211, 534.0), (120.061668, 380.0), (120.127869, 23.0), (121.028114, 844.0), (123.008278, 267.0), (123.11702, 538.0), (124.051399, 159.0), (125.059837, 637.0), (125.658524, 250.0), (126.398422, 127.0), (128.723114, 183.0), (129.037399, 555.0), (129.462067, 374.0), (129.770584, 92.0), (130.041824, 339.0), (130.992096, 186.0), (131.049515, 1750.0), (131.081177, 167.0), (132.020355, 1719.0), (132.042175, 394.0), (132.996841, 270.0), (133.027237, 806.0), (133.074799, 241.0), (134.036026, 445.0), (135.009842, 236.0), (135.047318, 330.0), (135.352127, 318.0), (135.47966, 250.0), (135.75943, 218.0), (136.056152, 135.0), (136.20282, 24.0), (136.481232, 220.0), (138.929062, 296.0), (138.998688, 125.0), (141.071243, 56.0), (142.036789, 223.0), (142.085785, 258.0), (143.013412, 3913.0), (144.019684, 623.0), (144.202103, 112.0), (144.794022, 248.0), (144.90477, 267.0), (144.95726, 38.0), (144.993729, 77.0), (145.028519, 13197.0), (145.060776, 213.0), (145.689621, 51.0), (146.032639, 1601.0), (147.010101, 916.0), (147.044128, 10547.0), (147.115845, 53.0), (148.015045, 943.0), (148.048447, 1268.0), (149.020264, 266.0), (149.097595, 197.0), (151.043381, 157.0), (153.073242, 349.0), (153.319519, 115.0), (153.648117, 139.0), (154.073853, 27.0), (155.05603, 77.0), (155.65274, 291.0), (155.804626, 91.0), (156.998688, 226.0), (157.030945, 1790.0), (157.063797, 244.0), (157.752304, 181.0), (158.280792, 137.0), (158.542664, 410.0), (158.945587, 214.0), (159.043945, 8221.0), (159.080673, 122.0), (159.130844, 252.0), (159.406952, 119.0), (159.551514, 98.0), (159.792374, 214.0), (159.826157, 235.0), (159.978531, 535.0), (160.015991, 27334.0), (160.051605, 1463.0), (160.135773, 287.0), (160.171585, 64.0), (160.280869, 182.0), (161.021805, 2216.0), (161.061401, 296.0), (161.156036, 46.0), (161.242538, 111.0), (161.341034, 306.0), (161.879547, 128.0), (162.032318, 1436.0), (162.093094, 171.0), (162.112518, 198.0), (162.293213, 28.0), (162.316895, 54.0), (162.553802, 93.0), (162.760315, 224.0), (163.015564, 300.0), (163.035431, 678.0), (163.269806, 235.0), (163.367416, 181.0), (163.45784, 217.0), (167.069351, 79.0), (167.107849, 4856.0), (168.055084, 205.0), (168.112869, 288.0), (169.067139, 193.0), (170.294983, 301.0), (170.87883, 234.0), (170.971497, 93.0), (171.010162, 616.0), (171.07872, 179.0), (171.966476, 75.0), (172.01442, 1964.0), (172.084091, 122.0), (172.217834, 259.0), (173.023804, 7281.0), (173.068039, 297.0), (173.543777, 102.0), (174.030121, 3737.0), (174.414429, 319.0), (174.5159, 164.0), (174.684708, 86.0), (174.796051, 193.0), (174.924683, 50.0), (175.039307, 166230.0), (175.098038, 128.0), (175.134674, 72.0), (175.305435, 61.0), (175.328461, 228.0), (175.441971, 86.0), (175.676758, 70.0), (175.737137, 161.0), (176.012024, 674.0), (176.042953, 14264.0), (177.013519, 370.0), (177.045319, 1068.0), (177.180923, 205.0), (177.287842, 149.0), (177.390091, 94.0), (177.458084, 139.0), (177.477524, 211.0), (177.634872, 77.0), (178.028961, 563.0), (178.440491, 102.0), (178.794403, 90.0), (179.694458, 62.0), (179.930328, 136.0), (180.238724, 138.0), (181.061844, 75.0), (181.311142, 48.0), (183.083694, 145.0), (184.715088, 91.0), (185.073166, 176.0), (185.119461, 438.0), (186.031937, 2375.0), (186.449738, 90.0), (186.51181, 180.0), (187.000565, 138.0), (187.0392, 5875.0), (187.301178, 25.0), (187.564178, 102.0), (187.876633, 105.0), (188.010681, 71045.0), (188.046051, 3556.0), (188.091019, 57.0), (188.134506, 25.0), (188.217102, 116.0), (188.423492, 86.0), (188.46228, 79.0), (188.59082, 247.0), (188.62468, 187.0), (188.678207, 75.0), (188.860199, 52.0), (188.985504, 385.0), (189.014297, 6178.0), (189.057144, 912.0), (189.101822, 65.0), (189.201523, 72.0), (189.281342, 200.0), (189.345673, 63.0), (189.493744, 52.0), (189.748138, 32.0), (189.853012, 83.0), (189.978302, 382.0), (190.02507, 2355.0), (190.200714, 39.0), (190.748779, 120.0), (191.032883, 746.0), (191.072525, 106.0), (192.005035, 204.0), (192.040909, 378.0), (195.042618, 225.0), (195.083282, 197.0), (196.041138, 244.0), (197.052246, 456.0), (197.198029, 111.0), (197.268021, 24.0), (198.063873, 170.0), (199.003647, 139.0), (199.038879, 805.0), (199.074692, 199.0), (199.184723, 27.0), (200.013062, 646.0), (200.046234, 233.0), (201.019913, 5510.0), (201.053558, 4237.0), (201.677841, 139.0), (201.907867, 253.0), (202.028839, 4766.0), (202.058609, 1291.0), (202.553131, 249.0), (202.693832, 54.0), (202.724655, 153.0), (202.753296, 180.0), (202.911926, 76.0), (203.034271, 141207.0), (203.085571, 73.0), (203.100388, 69.0), (203.139496, 130.0), (203.160767, 95.0), (203.232635, 54.0), (203.50853, 132.0), (203.595383, 124.0), (203.63205, 144.0), (203.695114, 26.0), (203.76709, 46.0), (203.832443, 247.0), (204.037888, 13407.0), (204.461594, 19.0), (204.571075, 201.0), (204.962662, 114.0), (205.005646, 120.0), (205.037628, 1253.0), (205.064316, 41.0), (205.465118, 72.0), (205.666489, 168.0), (206.000717, 211.0), (206.027176, 143.0), (206.304367, 131.0), (207.029617, 369.0), (207.297729, 135.0), (207.469955, 283.0), (210.06517, 123.0), (210.684357, 64.0), (210.912277, 235.0), (211.04332, 129.0), (211.071304, 317.0), (212.053314, 120.0), (212.295517, 108.0), (212.533386, 26.0), (213.055191, 1531.0), (213.091156, 158.0), (214.029999, 337.0), (214.924713, 306.0), (214.998108, 149.0), (215.035126, 13969.0), (215.963943, 297.0), (216.006149, 4567.0), (216.041443, 10334.0), (216.103836, 23.0), (216.129242, 24.0), (216.504623, 286.0), (217.014664, 4673.0), (217.05043, 3353.0), (217.191238, 124.0), (217.304092, 105.0), (217.396881, 49.0), (217.662781, 190.0), (217.856384, 68.0), (217.937408, 199.0), (218.021805, 28222.0), (218.16774, 242.0), (218.196457, 185.0), (218.232742, 84.0), (218.460617, 229.0), (218.680191, 81.0), (219.024261, 3103.0), (219.390533, 60.0), (219.919113, 119.0), (219.977798, 78.0), (220.365021, 147.0), (220.570618, 77.0), (220.7453, 68.0), (221.042572, 341.0), (223.10788, 163.0), (224.027954, 191.0), (225.816345, 170.0), (227.0392, 522.0), (227.076065, 333.0), (227.938828, 68.0), (228.007294, 144.0), (228.04335, 187.0), (228.084137, 543.0), (228.821945, 286.0), (229.013092, 1113.0), (229.051361, 10589.0), (229.604645, 202.0), (229.910934, 483.0), (229.968658, 192.0), (230.021713, 12496.0), (230.099625, 25.0), (230.198761, 29.0), (230.288132, 47.0), (230.331894, 90.0), (230.358215, 128.0), (230.419144, 183.0), (230.442581, 137.0), (230.555771, 113.0), (230.784073, 175.0), (230.818481, 129.0), (230.85025, 90.0), (230.920792, 653.0), (231.029617, 337010.0), (231.097534, 132.0), (231.142624, 144.0), (231.185379, 161.0), (231.234756, 100.0), (231.299927, 140.0), (231.357147, 159.0), (231.498566, 143.0), (231.543106, 66.0), (231.592606, 85.0), (231.625488, 115.0), (231.730103, 40.0), (231.942322, 235.0), (231.9944, 431.0), (232.03299, 33035.0), (232.319366, 50.0), (232.444641, 39.0), (232.745667, 125.0), (232.807663, 74.0), (232.879959, 189.0), (232.941345, 106.0), (232.990036, 182.0), (233.044601, 24573.0), (233.153381, 50.0), (233.172638, 72.0), (233.200653, 110.0), (233.305817, 103.0), (233.364517, 60.0), (233.40535, 52.0), (233.532974, 96.0), (233.605698, 279.0), (233.694366, 92.0), (233.728912, 204.0), (233.779251, 71.0), (233.817825, 192.0), (233.873734, 291.0), (233.939087, 225.0), (234.048706, 2237.0), (234.305832, 111.0), (234.680313, 58.0), (235.417648, 59.0), (235.853882, 153.0), (237.807343, 229.0), (238.064926, 373.0), (239.060776, 384.0), (239.379288, 47.0), (239.534012, 161.0), (239.92421, 67.0), (240.052124, 290.0), (240.884125, 141.0), (241.045898, 672.0), (241.091766, 176.0), (241.251785, 55.0), (241.968857, 142.0), (242.028427, 140.0), (242.058945, 4830.0), (242.476593, 58.0), (243.031906, 553.0), (243.056671, 812.0), (243.10936, 77.0), (243.815475, 30.0), (244.074081, 127.0), (244.679642, 68.0), (244.747406, 88.0), (245.044693, 1576.0), (245.678665, 51.0), (245.834396, 54.0), (246.049377, 721.0), (246.873779, 58.0), (247.610916, 123.0), (247.883606, 120.0), (250.028763, 95.0), (250.417053, 19.0), (254.04689, 80.0), (256.068329, 380.0), (256.7034, 148.0), (257.082642, 4367.0), (258.081543, 23.0), (258.955353, 197.0), (259.488739, 160.0), (265.050262, 117.0), (266.058746, 243.0), (269.051086, 138.0), (271.098389, 3093.0), (271.177063, 113.0), (272.095001, 108.0), (273.072449, 540.0), (275.052246, 84.0), (281.085846, 366.0), (297.660889, 182.0), (298.406525, 147.0), (299.093658, 12857.0), (299.20462, 66.0), (299.239014, 199.0), (299.402435, 290.0), (299.637299, 51.0), (300.096252, 2180.0), (302.377533, 35.0), (302.864014, 83.0), (315.072174, 139.0), (317.10083, 1762.0), (317.249084, 70.0), (328.979614, 28.0), (399.147491, 1591.0), (400.142944, 112.0), (405.419678, 32.0), (456.691376, 23.0), (506.879272, 115.0), (613.265137, 43.0), (689.617004, 61.0), (752.504395, 78.0), (892.014954, 95.0), (1016.325378, 48.0), (1107.592163, 44.0), (1547.628784, 349.0), (1648.125488, 148.0), (1664.962769, 72.0), (1676.008423, 134.0), (1695.432007, 219.0), (1779.410767, 237.0), (1792.014648, 178.0), (1839.240845, 25.0), (1840.739868, 364.0), (1886.547485, 64.0)]"
5895,CCMSLIB00000070272,6617,CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C,[M + H]+,Unknown (LCMS),P,,,785.500061,"[(96.486343, 252.0), (96.711212, 180.0), (98.105324, 196.0), (100.071846, 188.0), (100.112526, 3280.0), (101.115402, 468.0), (101.982635, 164.0), (110.069817, 220.0), (112.110085, 176.0), (114.115959, 240.0), (120.078094, 176.0), (121.06633, 180.0), (123.079788, 180.0), (123.833588, 264.0), (126.88298, 176.0), (127.048874, 220.0), (129.853821, 152.0), (134.093323, 212.0), (134.822311, 216.0), (135.305557, 176.0), (135.650589, 220.0), (136.995529, 220.0), (138.093063, 328.0), (138.557785, 188.0), (138.73349, 156.0), (139.341064, 236.0), (141.538422, 176.0), (143.035858, 176.0), (144.137253, 208.0), (149.546921, 172.0), (151.514297, 176.0), (153.496994, 168.0), (154.122543, 1528.0), (155.123856, 216.0), (155.822693, 176.0), (156.125824, 204.0), (159.565109, 184.0), (161.124512, 156.0), (161.764053, 160.0), (162.861557, 164.0), (162.899643, 212.0), (165.855896, 140.0), (166.756439, 252.0), (168.107941, 168.0), (169.177551, 280.0), (169.345795, 264.0), (170.117218, 980.0), (171.120514, 340.0), (172.307465, 172.0), (175.094696, 188.0), (176.107056, 224.0), (177.668182, 184.0), (177.872437, 168.0), (182.121643, 168.0), (186.038635, 128.0), (186.092484, 272.0), (186.149353, 464.0), (186.80423, 152.0), (187.155167, 152.0), (188.052994, 7940.0), (188.330048, 180.0), (188.586777, 156.0), (188.950333, 176.0), (189.054199, 800.0), (190.004669, 140.0), (190.047318, 248.0), (190.230408, 192.0), (191.060287, 232.0), (192.35936, 176.0), (193.694412, 160.0), (197.662903, 220.0), (199.178986, 516.0), (199.825317, 148.0), (200.182648, 164.0), (200.717819, 148.0), (204.143494, 184.0), (204.967987, 172.0), (205.079437, 7176.0), (205.145706, 156.0), (205.942261, 172.0), (206.082626, 800.0), (206.117447, 152.0), (207.074158, 760.0), (207.69902, 180.0), (208.135071, 156.0), (209.133179, 400.0), (214.14888, 176.0), (216.177795, 160.0), (218.156036, 164.0), (221.074829, 228.0), (223.998138, 200.0), (227.17569, 696.0), (228.178787, 408.0), (229.6008, 160.0), (231.063004, 276.0), (232.173492, 200.0), (233.17482, 192.0), (234.183823, 244.0), (236.164566, 164.0), (241.072403, 268.0), (242.164047, 312.0), (247.584091, 184.0), (248.160431, 148.0), (258.217194, 160.0), (260.162201, 868.0), (261.167419, 196.0), (266.216156, 252.0), (276.184204, 220.0), (277.195312, 180.0), (292.190552, 1232.0), (293.195038, 528.0), (309.218994, 216.0), (313.153168, 216.0), (313.403168, 176.0), (323.231506, 172.0), (324.151398, 320.0), (325.129974, 184.0), (327.158508, 344.0), (329.152954, 196.0), (340.140015, 152.0), (344.167175, 188.0), (347.888885, 172.0), (356.178619, 408.0), (357.182098, 240.0), (358.183319, 224.0), (367.284485, 176.0), (367.978729, 232.0), (368.100861, 148.0), (368.139038, 200.0), (370.311066, 228.0), (374.18808, 1040.0), (375.182922, 144.0), (375.87088, 256.0), (376.190247, 180.0), (376.623383, 184.0), (377.403717, 200.0), (379.187531, 156.0), (401.399841, 164.0), (412.316254, 372.0), (412.678375, 216.0), (414.223694, 172.0), (417.213226, 168.0), (431.139954, 160.0), (433.174774, 220.0), (442.060211, 160.0), (446.219421, 176.0), (447.22583, 248.0), (449.001617, 176.0), (452.49472, 220.0), (459.683624, 148.0), (464.237061, 1672.0), (465.238922, 824.0), (466.234406, 232.0), (467.230133, 200.0), (467.651642, 164.0), (468.056152, 180.0), (477.277588, 176.0), (489.960846, 184.0), (494.83902, 192.0), (495.300659, 212.0), (495.65329, 136.0), (496.262512, 4056.0), (496.32373, 188.0), (497.267334, 1908.0), (498.264801, 384.0), (499.594635, 156.0), (527.305603, 116.0), (528.287903, 228.0), (529.284973, 184.0), (530.284607, 188.0), (531.06958, 148.0), (531.555664, 148.0), (531.922668, 232.0), (533.384705, 184.0), (541.320862, 144.0), (547.09314, 156.0), (555.298462, 300.0), (557.24231, 208.0), (557.308044, 200.0), (557.909363, 168.0), (559.141235, 220.0), (559.331299, 4248.0), (559.414124, 328.0), (559.461182, 156.0), (560.256714, 176.0), (560.334106, 2856.0), (561.339661, 480.0), (562.319153, 304.0), (562.67511, 164.0), (563.147095, 164.0), (581.460693, 140.0), (582.502197, 184.0), (585.0354, 148.0), (593.341431, 148.0), (596.106934, 140.0), (599.692139, 164.0), (600.793762, 164.0), (602.443115, 256.0), (605.905334, 180.0), (616.534241, 208.0), (620.874146, 172.0), (623.280701, 172.0), (624.360596, 160.0), (625.353638, 140.0), (625.677063, 172.0), (627.509705, 164.0), (629.634521, 196.0), (632.418213, 156.0), (635.694519, 152.0), (643.397278, 152.0), (645.060486, 220.0), (647.663513, 148.0), (652.345154, 172.0), (652.391235, 172.0), (654.351807, 124.0), (656.227966, 164.0), (658.411072, 152.0), (659.228088, 144.0), (659.391724, 120.0), (667.066589, 192.0), (667.806763, 168.0), (669.19043, 152.0), (669.607361, 188.0), (670.09137, 144.0), (676.109741, 176.0), (677.165466, 180.0), (680.415405, 140.0), (680.680054, 164.0), (681.422119, 200.0), (689.584778, 192.0), (690.363464, 176.0), (692.039856, 152.0), (696.198975, 176.0), (696.409119, 112.0), (696.802795, 252.0), (700.231018, 148.0), (702.428101, 172.0), (704.318604, 212.0), (707.335022, 192.0), (708.402039, 220.0), (709.755188, 140.0), (710.847412, 196.0), (711.648621, 140.0), (715.097229, 144.0), (717.253479, 284.0), (717.786377, 188.0), (719.711853, 192.0), (721.383423, 164.0), (721.442749, 276.0), (722.444031, 212.0), (722.884155, 152.0), (723.73645, 144.0), (724.769775, 232.0), (726.672424, 192.0), (728.384216, 156.0), (729.415466, 148.0), (733.822693, 164.0), (734.280884, 168.0), (736.35791, 196.0), (736.76825, 168.0), (737.962158, 160.0), (738.264832, 188.0), (740.564026, 256.0), (741.522644, 164.0), (743.159607, 208.0), (745.069946, 192.0), (748.48584, 256.0), (749.502319, 152.0), (749.818298, 144.0), (750.292297, 260.0), (751.906189, 216.0), (752.01532, 148.0), (752.284485, 248.0), (752.888489, 144.0), (753.473022, 5732.0), (754.476074, 3044.0), (754.57605, 156.0), (755.46991, 1240.0), (756.038635, 148.0), (756.471436, 596.0), (756.867798, 176.0), (756.949951, 140.0), (758.054932, 104.0), (758.6203, 164.0), (759.935974, 140.0), (760.138611, 144.0), (764.566345, 184.0), (765.820435, 168.0), (771.436035, 140.0), (772.09375, 224.0), (773.149963, 140.0), (773.957825, 336.0), (774.289978, 144.0), (774.37854, 208.0), (775.297852, 164.0), (776.32251, 144.0), (776.437744, 160.0), (778.936035, 228.0), (779.786682, 148.0), (780.371643, 156.0), (780.744507, 116.0), (781.24762, 156.0), (781.636902, 180.0), (782.471436, 236.0), (782.803955, 96.0), (782.929932, 128.0), (783.258545, 200.0), (783.318787, 128.0), (783.578552, 304.0), (783.696228, 228.0), (783.974365, 100.0), (784.056396, 116.0), (784.093384, 120.0), (784.159973, 212.0), (784.323303, 212.0), (784.767944, 136.0), (784.877441, 172.0), (784.921997, 204.0), (785.007996, 284.0), (785.103882, 372.0), (785.258911, 196.0), (785.305969, 500.0), (785.346619, 208.0), (785.384827, 424.0), (785.500061, 57460.0), (785.787781, 224.0), (785.875183, 176.0), (785.913147, 140.0), (785.971985, 104.0), (786.087402, 136.0), (786.158875, 308.0), (786.239746, 164.0), (786.340576, 284.0), (786.504761, 22848.0), (786.692383, 316.0), (786.754456, 308.0), (786.822876, 176.0), (786.977661, 192.0), (787.021912, 236.0), (787.14386, 160.0), (787.192871, 160.0), (787.252075, 164.0), (787.356018, 104.0), (787.402649, 168.0), (787.502869, 8332.0), (787.631897, 404.0), (787.766846, 144.0), (787.928223, 120.0), (788.135376, 104.0), (788.18866, 112.0), (788.235046, 188.0), (788.335876, 112.0), (788.505493, 1844.0), (788.674133, 108.0), (788.756714, 308.0), (788.815247, 116.0), (789.36792, 124.0), (789.414062, 124.0), (789.503113, 532.0), (789.756042, 196.0), (790.03241, 132.0), (790.08905, 280.0), (790.146118, 256.0), (790.25, 244.0), (790.304016, 104.0), (790.384399, 260.0), (790.425232, 152.0), (790.504639, 116.0), (790.598877, 372.0), (790.784973, 132.0), (790.914124, 140.0), (790.99585, 172.0), (791.067627, 264.0), (791.85437, 148.0), (792.249817, 100.0), (793.425781, 128.0), (794.289917, 140.0), (797.33905, 140.0), (797.765076, 116.0), (800.428101, 152.0), (821.558533, 152.0), (827.940491, 144.0), (828.427124, 192.0), (844.653748, 152.0), (886.856506, 140.0), (894.373047, 152.0), (904.229065, 148.0), (914.662476, 144.0), (915.330444, 156.0), (940.638611, 160.0), (970.253967, 172.0), (990.368347, 124.0), (994.987061, 144.0), (1084.646118, 168.0), (1116.709351, 196.0), (1118.23645, 208.0), (1122.741455, 168.0), (1151.089722, 160.0), (1188.060669, 188.0), (1189.418823, 164.0), (1276.120361, 168.0), (1361.581177, 172.0), (1396.273315, 144.0), (1413.700806, 152.0), (1435.461914, 204.0), (1445.232178, 152.0), (1470.008911, 144.0), (1496.843018, 236.0), (1551.223633, 240.0), (1556.760498, 196.0), (1585.321899, 152.0), (1614.358765, 224.0), (1625.88208, 204.0), (1638.154907, 220.0), (1654.064331, 240.0), (1666.4104, 196.0), (1672.360596, 256.0), (1686.939209, 224.0), (1736.522339, 192.0), (1743.327148, 144.0), (1744.864258, 160.0), (1766.070068, 236.0), (1768.010254, 216.0), (1819.984253, 224.0), (1843.467896, 180.0), (1898.195435, 160.0), (1899.81665, 208.0), (1928.234863, 140.0), (1933.637573, 284.0), (1956.811279, 172.0), (1962.720947, 196.0), (1971.341675, 192.0), (1985.260986, 212.0), (1990.450073, 184.0), (1991.426514, 324.0)]"
5907,CCMSLIB00000845831,6627,CCC(C)C1C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CCCCCC(=O)C(C)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,571.3490116440905,"[(75.046425, 184.0), (76.071014, 358.0), (77.778816, 198.0), (79.055321, 670.0), (79.616653, 101.0), (79.763237, 348.0), (81.032005, 162.0), (81.069908, 1832.0), (81.819046, 75.0), (82.062737, 261.0), (82.918198, 212.0), (83.048592, 165.0), (83.085373, 2569.0), (83.143616, 175.0), (83.282585, 447.0), (83.383751, 120.0), (83.594795, 191.0), (83.796829, 169.0), (83.854393, 208.0), (83.906525, 277.0), (83.959129, 312.0), (84.016098, 225.0), (84.080833, 213600.0), (84.187874, 177.0), (84.212845, 296.0), (84.315147, 91.0), (84.485649, 319.0), (84.557831, 96.0), (84.646606, 103.0), (84.693253, 106.0), (84.831635, 259.0), (84.914894, 115.0), (84.973763, 61.0), (85.084, 10245.0), (85.134201, 308.0), (85.28096, 94.0), (85.328522, 47.0), (85.442207, 235.0), (85.467712, 135.0), (85.675041, 111.0), (85.724304, 93.0), (85.760345, 213.0), 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51.0), (553.960754, 127.0), (554.102417, 64.0), (554.332947, 2265.0), (555.302917, 81.0), (555.332886, 113.0), (558.839417, 93.0), (562.243347, 159.0), (564.019409, 69.0), (565.156311, 112.0), (566.690186, 59.0), (567.539734, 98.0), (568.698303, 88.0), (569.339478, 244.0), (569.490479, 130.0), (569.688782, 133.0), (569.7995, 56.0), (569.971985, 231.0), (570.151733, 72.0), (570.455322, 114.0), (570.957214, 131.0), (571.050598, 147.0), (571.09259, 108.0), (571.14032, 293.0), (571.171021, 377.0), (571.210144, 410.0), (571.349487, 88874.0), (571.435547, 295.0), (571.634094, 123.0), (571.993469, 51.0), (572.04895, 287.0), (572.219666, 251.0), (572.351746, 24111.0), (572.731018, 160.0), (572.824768, 109.0), (573.356934, 1336.0), (574.257263, 70.0), (575.401672, 45.0), (575.80835, 60.0), (576.216858, 57.0), (577.123474, 71.0), (577.476196, 67.0), (591.309448, 50.0), (595.030396, 261.0), (598.249451, 68.0), (620.152283, 148.0), (844.333862, 160.0), (1019.145203, 285.0), (1071.793823, 70.0), (1091.403076, 52.0), (1401.039307, 341.0), (1407.511841, 218.0), (1638.404785, 284.0), (1703.941772, 203.0), (1720.415405, 262.0), (1748.813354, 242.0), (1755.637085, 71.0), (1771.658936, 368.0), (1803.279541, 252.0), (1848.602051, 326.0), (1865.493408, 252.0), (1878.877686, 270.0), (1969.753662, 208.0)]"
5940,CCMSLIB00000845816,6648,CC1=CC(=O)C2=C(C=C(C=C2O1)OC3C(C(C(C(O3)CO)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,355.1023586080905,"[(76.116959, 195.0), (76.514145, 225.0), (79.023247, 390.0), (85.023888, 994.0), (91.055923, 318.0), (93.672417, 201.0), (97.027008, 249.0), (105.031494, 174.0), (107.008926, 136.0), (109.029434, 193.0), (109.048096, 226.0), (110.028229, 189.0), (111.007683, 142.0), (116.018433, 265.0), (119.031929, 392.0), (119.048553, 747.0), (123.037415, 213.0), (124.054092, 334.0), (125.021355, 303.0), (125.058563, 638.0), (126.059097, 182.0), (126.985291, 188.0), (127.011871, 128.0), (127.036491, 749.0), (133.030151, 533.0), (134.05899, 262.0), (135.057693, 291.0), (137.01918, 236.0), (137.060364, 216.0), (143.033371, 307.0), (147.043457, 3004.0), (148.837723, 123.0), (151.03801, 3029.0), (153.017456, 6046.0), (154.022797, 173.0), (158.761307, 183.0), (160.485306, 153.0), (165.053131, 1067.0), (166.055832, 138.0), (169.047073, 1806.0), (171.027039, 143.0), (171.415558, 114.0), (172.034912, 248.0), (175.043259, 1030.0), (183.493546, 302.0), (190.989944, 100.0), (191.24675, 228.0), (191.850632, 181.0), (192.056442, 246.0), (192.441727, 178.0), (192.54155, 131.0), (192.628082, 120.0), (192.680222, 491.0), (192.782379, 312.0), (192.933044, 290.0), (192.96138, 249.0), (193.049088, 250244.0), (193.125076, 275.0), (193.171005, 251.0), (193.228851, 93.0), (193.376816, 236.0), (193.878586, 105.0), (194.000809, 338.0), (194.053482, 20822.0), (194.10817, 86.0), (194.216827, 80.0), (195.055893, 905.0), (195.293945, 135.0), (195.337143, 87.0), (195.482651, 148.0), (195.611343, 347.0), (195.71666, 153.0), (195.835846, 116.0), (197.013611, 180.0), (203.445099, 97.0), (204.008713, 167.0), (207.855316, 100.0), (209.234558, 76.0), (210.94075, 103.0), (230.997314, 121.0), (242.909409, 132.0), (249.004242, 83.0), (267.024017, 152.0), (267.062439, 172.0), (271.011108, 341.0), (285.032043, 492.0), (286.023071, 147.0), (287.029755, 205.0), (289.022736, 248.0), (332.022369, 183.0), (355.098267, 391.0), (393.045776, 127.0), (492.062378, 189.0), (1108.196533, 107.0), (1654.039429, 176.0), (1721.064697, 320.0), (1880.416992, 279.0)]"
5969,CCMSLIB00000224020,6666,CC1=CC(=CC=C1)C2=NC=CC3=CC=CC=C32,[M + H]+,Q-ToF (LCMS),P,,,220.11207586809053,"[(115.054337, 294.0), (118.064522, 279.0), (127.04171, 1204.0), (128.049072, 34424.0), (129.052399, 2568.0), (130.064514, 422.0), (131.525894, 116.0), (145.069122, 144.0), (146.059555, 6540.0), (147.062973, 473.0), (152.061127, 317.0), (154.050034, 129.0), (165.068726, 149.0), (166.063797, 150.0), (167.071564, 292.0), (169.06485, 283.0), (176.061569, 660.0), (177.066483, 548.0), (178.075455, 1074.0), (179.070847, 228.0), (180.078308, 554.0), (181.077057, 122.0), (189.06926, 148.0), (190.069916, 147.0), (191.075989, 472.0), (192.081421, 254.0), (193.084427, 124.0), (194.093063, 148.0), (202.072372, 332.0), (203.072159, 1003.0), (204.079727, 6884.0), (205.083771, 1083.0), (208.692703, 114.0), (209.852188, 160.0), (216.079956, 614.0), (217.087326, 2077.0), (218.09436, 1985.0), (219.100418, 555.0), (220.109436, 2111.0), (221.112534, 315.0), (222.525085, 136.0), (222.62236, 139.0), (222.722092, 112.0), (223.023438, 402.0), (297.694977, 217.0), (504.595154, 144.0), (765.762146, 589.0), (765.978882, 147.0), (1081.216431, 180.0), (1259.30481, 116.0)]"
5975,CCMSLIB00000578071,6672,C1=CC=C(C=C1)C=O,[M + H]+,Orbitrap (LCMS),P,,,107.04914126409054,"[(51.48954, 376.559082), (57.298294, 379.956055), (62.31181, 365.013733), (72.47509, 340.977051), (74.44178, 394.68988), (75.481033, 412.246307), (76.486, 361.381622), (79.054695, 2266.729004), (87.562637, 385.999146), (89.060181, 646.317627), (91.054657, 6125.657227), (92.212425, 375.949982), (93.057671, 472.998413), (94.268517, 366.364685), (98.908966, 346.985596), (101.71505, 359.744965), (105.070091, 3363.80835), (107.049301, 10805.311523), (107.060867, 929.458069), (107.068573, 775.60199), (107.085716, 9350.348633), (108.044624, 743.712219), (108.080963, 14473.75), (109.064926, 2522.343994), (119.060486, 850.4505), (129.982086, 359.61145)]"
6029,CCMSLIB00000005265,6709,CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C,[M + H]+,Q-ToF (LCMS),P,,,534.3050365680906,"[(100.618362, 5.544118), (100.764824, 6.097581), (101.107704, 1122.85498), (101.139725, 3.225), (101.149139, 13.67), (101.202057, 3.802778), (101.222931, 7.602381), (101.306946, 4.678125), (101.31395, 12.01905), (101.338463, 9.613636), (112.096504, 24.674561), (113.109802, 75.441063), (113.184212, 17.29027), (115.832634, 36.573601), (118.561317, 9.267063), (129.033447, 34.864281), (134.367569, 6.000758), (134.666748, 6.273485), (135.032532, 5.036765), (135.054001, 524.777222), (135.393066, 10.7929), (135.494263, 5.002778), (135.52301, 8.229082), (135.802109, 16.603081), (151.034348, 4.95577), (152.075775, 39.90313), (171.039932, 51.167011), (173.052567, 13.90114), (179.340576, 3.428571), (182.568741, 4.056818), (183.064072, 111.018799), (202.138351, 11.20179), (203.066605, 290.727509), (203.441254, 6.168023), (203.619919, 5.236363), (203.828461, 7.495339), (227.604355, 4.225), (230.883774, 5.16), (230.979919, 5.925), (232.144669, 939.815308), (232.20816, 6.246154), (232.225021, 5.203333), (232.352478, 7.23141), (232.404327, 4.938889), (232.453232, 5.419565), (232.491409, 9.333823), (232.533249, 10.77857), (232.670746, 5.200926), (232.703873, 4.222368), (232.787506, 4.491667), (232.959549, 9.91875), (233.010498, 1.0), (233.930099, 5.017857), (234.074173, 12.5347), (234.956482, 4.12), (244.088623, 44.27113), (246.107788, 25.841669), (269.68634, 21.926319), (271.142212, 87.47612), (271.252777, 10.025), (271.499329, 4.858333), (275.185364, 59.662651), (293.552917, 6.357432), (301.152771, 5.423684), (301.188324, 10.98519), (301.297668, 4.011111), (301.314545, 4.80119), (301.415436, 3.8), (301.467438, 10.87647), (301.577026, 14.66786), (301.761841, 5.85), (301.86557, 5.27378), (301.950195, 7.032), (302.192322, 5.011842), (302.484558, 5.144048), (302.857666, 5.4225), (303.114655, 53.848068), (303.167389, 2824.434082), (303.241302, 8.036821), (303.317535, 14.46622), (303.336975, 9.457143), (303.368805, 13.10551), (303.407867, 4.2), (303.423981, 5.7), (303.447144, 19.694639), (303.490173, 15.46), (303.522491, 13.08247), (303.594025, 6.380263), (303.633209, 15.80152), (303.654755, 19.44631), (303.735077, 8.423838), (303.756958, 5.553846), (303.788269, 34.661919), (303.851532, 14.54759), (303.911865, 5.205), (304.052246, 4.01), (304.397369, 5.000862), (304.882416, 9.253333), (305.010864, 8.007257), (305.320648, 3.003846), (313.194214, 3.675), (313.351807, 3.56), (313.40625, 6.228448), (313.471313, 5.200641), (315.167267, 600.957886), (315.264862, 7.608334), (315.455505, 13.31136), (315.483887, 6.467593), (315.624542, 4.875), (315.860046, 4.828571), (316.21109, 25.88414), (316.255432, 8.793421), (316.348175, 6.694231), (330.225616, 11.57786), (332.243835, 73.306084), (332.50708, 3.68), (332.561707, 4.481667), (335.399902, 6.864362), (364.132446, 30.36364), (383.96521, 9.69697), (417.725464, 22.10593), (434.232605, 20.753571), (482.271515, 13.62759), (525.33667, 16.32222), (527.000916, 12.07615), (528.25592, 3.641667), (530.055908, 5.403571), (530.100342, 8.330882), (530.224121, 6.011364), (530.504578, 9.347951), (530.551514, 7.4), (530.58252, 4.645), (530.6297, 24.30595), (530.675293, 13.78085), (530.752136, 99.751503), (530.805054, 156.090805), (530.864258, 147.740097), (530.926941, 142.786194), (530.97168, 141.9496), (531.038635, 199.152893), (531.09314, 120.4263), (531.157715, 165.600006), (531.224548, 16.392019), (531.498657, 15.42076), (531.573975, 22.169649), (531.676147, 16.67449), (531.783386, 22.512011), (531.994141, 57.954861), (532.217346, 54.093288), (532.279602, 27.150681), (532.317505, 36.891319), (532.402588, 69.061058), (532.441467, 38.387058), (532.590454, 24.512501), (532.674927, 33.313099), (532.761902, 24.534121), (532.806763, 9.059314), (532.857849, 10.78409), (533.415405, 48.630699), (533.554016, 10.27682), (533.715637, 29.08717), (534.074707, 3.820454), (534.175354, 175.561096), (534.305298, 67146.3125), (534.50238, 7.656818), (534.527466, 7.825), (534.578674, 12.87717), (534.647217, 5.409), (534.83313, 9.248), (534.932434, 23.6441), (535.00116, 62.481899), (535.049438, 142.590805), (535.10907, 135.535004), (535.139893, 184.798599), (535.240356, 37.078041), (535.415894, 102.827202), (535.473267, 99.948387), (535.51532, 167.252502), (535.651917, 25.194269), (535.714844, 112.168503), (535.763672, 20.331129), (535.800293, 20.413271), (535.836426, 62.462299), (535.890503, 143.154205), (536.079224, 101.601402), (536.188049, 44.282372), (536.278198, 59.350491), (536.437012, 30.506201), (536.648315, 38.547489), (536.900391, 38.17931), (536.998657, 19.00079), (537.248962, 39.70071), (537.316101, 5.555769), (537.351868, 12.56056), (537.58728, 19.037649), (537.646484, 36.828529), (537.731323, 17.753599), (537.778442, 10.83564), (538.012085, 20.63616), (538.13916, 24.11886), (538.397156, 8.346951), (538.547607, 4.475), (538.825195, 12.37102), (538.867737, 11.33409), (539.000916, 15.22668), (539.035767, 5.8721), (539.200867, 4.85), (539.452148, 5.635), (539.541077, 7.408334), (539.759277, 3.675), (539.929016, 8.726755), (540.042236, 14.83669), (540.184082, 8.027702), (540.240051, 10.27713), (540.648682, 7.036364), (540.755066, 24.06159), (540.899475, 16.607161), (541.555054, 7.044642), (541.845703, 12.625), (542.713379, 3.816667), (543.390991, 4.057143), (543.982422, 4.325), (545.147705, 14.78778), (549.073059, 5.553846), (553.202087, 7.585185), (733.353455, 5.088889), (769.548767, 6.553846), (895.778625, 31.673071), (1541.515259, 10.20313), (1687.053467, 1.820455)]"
6030,CCMSLIB00000005265,6709,CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C,[M + H]+,Q-ToF (LCMS),P,,,534.3050365680906,"[(100.245399, 11.41667), (100.52063, 4.444444), (100.565979, 4.604167), (100.616386, 10.441), (100.63913, 19.22781), (100.691612, 4.061538), (100.75795, 4.2), (100.772438, 11.94054), (101.107346, 4876.883789), (101.151169, 60.611961), (101.163605, 13.82424), (101.197395, 7.623395), (101.209641, 7.253125), (101.2407, 7.128947), (101.254478, 11.00714), (101.318726, 13.91201), (101.354828, 19.23682), (101.374786, 14.20772), (101.398041, 12.83735), (101.454292, 9.674123), (101.508606, 7.189252), (101.518608, 5.361), (101.539787, 16.33733), (101.576744, 7.043086), (101.615952, 3.377941), (101.664337, 5.353125), (101.731079, 7.039706), (101.843239, 7.744231), (101.898819, 8.233065), (102.109589, 39.74403), (102.115288, 20.890909), (102.233467, 7.876563), (102.275742, 4.418182), (102.38736, 7.446154), (102.924225, 10.34819), (103.141785, 6.622369), (103.277298, 3.466667), (107.06176, 21.4), (110.059814, 28.673639), (111.091965, 14.56327), (112.098083, 241.929398), (112.276939, 7.511111), (113.106934, 135.035294), (113.206955, 5.555645), (113.366608, 7.168243), (113.424568, 9.425), (113.690742, 3.155769), (114.063026, 8.636364), (114.516563, 5.618182), (115.124237, 4.805556), (129.033249, 9.535135), (133.043854, 29.67153), (134.318314, 10.2133), (134.482681, 4.867857), (134.553116, 16.815001), (134.835175, 8.343868), (135.055038, 2264.575928), (135.1035, 16.262051), (135.121964, 7.83077), (135.139557, 7.673684), (135.198761, 17.82193), (135.239273, 3.2), (135.295212, 3.645), (135.320847, 4.222727), (135.349197, 7.688953), (135.376724, 6.642241), (135.404221, 4.919118), (135.469971, 3.401), (135.644135, 4.209783), (135.72113, 4.809091), (135.862839, 11.00385), (136.016724, 13.55978), (136.602036, 6.0), (137.212616, 3.209), (143.046829, 30.02553), (143.305862, 3.621552), (149.039795, 110.154099), (151.751801, 3.403333), (152.083725, 102.970802), (153.049911, 151.009399), (155.069061, 31.97394), (162.061707, 28.6057), (163.052841, 37.039082), (164.08078, 53.43581), (164.322891, 7.473781), (164.500626, 2.408333), (168.034058, 15.968), (171.035263, 11.28204), (173.055054, 21.84631), (178.769409, 34.708519), (183.059875, 313.611115), (183.313354, 2.401087), (185.053513, 33.62624), (191.318237, 52.162361), (195.552322, 2.55), (202.469803, 3.645), (203.035706, 18.2761), (203.0672, 1506.572021), (203.111725, 25.645), (203.126404, 32.377529), (203.150375, 5.344048), (203.168549, 10.01633), (203.262817, 5.218939), (203.307663, 14.44515), (203.322952, 5.333333), (203.337555, 7.805), (203.372192, 19.43306), (203.401718, 7.0025), (203.441238, 5.202381), (203.466476, 12.64966), (203.481491, 6.629762), (203.604111, 16.17634), (203.719208, 3.018182), (203.813568, 8.595161), (204.972412, 6.228488), (214.090225, 6.40119), (216.097519, 19.617241), (228.098633, 41.567791), (228.25563, 6.906522), (230.642776, 2.618182), (230.672272, 4.481667), (230.707108, 11.96491), (230.802109, 5.952381), (230.837006, 14.07115), (230.854141, 8.634783), (230.870956, 15.5625), (230.891479, 2.938889), (230.925537, 17.881029), (230.944031, 9.404333), (231.028275, 5.442105), (231.071945, 8.432142), (231.132965, 21.57692), (231.155548, 6.038095), (231.324844, 2.405), (231.563324, 7.347222), (231.589508, 6.481757), (231.748322, 1.401923), (232.145004, 5868.515137), (232.213165, 81.240334), (232.26062, 37.360699), (232.29747, 31.560949), (232.3414, 24.478519), (232.380112, 12.09143), (232.412888, 9.708899), (232.427475, 5.625), (232.455399, 18.18112), (232.476105, 29.73093), (232.513733, 18.53019), (232.535034, 19.37286), (232.550568, 27.49699), (232.564636, 9.007407), (232.58287, 6.778571), (232.623169, 14.21676), (232.645691, 12.5337), (232.664764, 9.249391), (232.735016, 18.00091), (232.814072, 6.203571), (232.897003, 2.689286), (232.929214, 12.89231), (233.014343, 12.60962), (233.38237, 8.807407), (233.574158, 15.98223), (233.82901, 5.000758), (234.041855, 5.042105), (235.422318, 3.625), (235.78009, 3.405), (236.382736, 9.706579), (237.263, 4.138889), (240.097153, 28.06728), (242.119614, 10.54745), (243.801224, 3.027174), (244.09581, 7.958721), (246.108994, 144.596497), (246.415558, 4.014286), (247.043961, 2.217308), (256.118988, 5.335), (268.589874, 3.313636), (270.131409, 8.822857), (271.141724, 571.987427), (271.265625, 15.35952), (271.395477, 4.338889), (271.442871, 19.721331), (271.501282, 3.472222), (271.625824, 2.88), (271.740692, 2.5), (271.80484, 3.209783), (272.446289, 13.00045), (272.475037, 5.847093), (274.500183, 1.607143), (275.183441, 151.646301), (275.446259, 5.136111), (275.56601, 3.248529), (275.74762, 5.778125), (275.800659, 2.977941), (277.640686, 3.472222), (285.088715, 22.17601), (287.136017, 8.025), (288.192596, 29.93364), (298.333984, 4.400862), (299.700806, 17.044901), (299.958588, 9.127112), (300.144501, 9.444696), (300.977722, 5.029878), (301.149719, 169.060196), (301.224091, 2.864286), 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(255.113632, 597.0), (256.079712, 439.0), (256.121674, 686.0), (257.065063, 295.0), (257.098297, 1322.0), (257.129456, 955.0), (258.070984, 567.0), (258.101898, 1056.0), (258.136627, 439.0), (259.07373, 907.0), (259.109894, 3097.0), (259.990448, 228.0), (260.081421, 2186.0), (260.116852, 874.0), (260.159729, 160.0), (260.927429, 298.0), (261.090973, 3518.0), (261.569305, 135.0), (261.744202, 136.0), (261.931396, 83.0), (262.005768, 210.0), (262.096375, 3343.0), (263.071716, 1470.0), (263.103546, 2148.0), (264.085724, 580.0), (264.107788, 581.0), (265.080353, 1166.0), (265.25885, 171.0), (266.108917, 268.0), (267.059204, 193.0), (267.112976, 1149.0), (268.088898, 495.0), (269.09668, 1656.0), (270.065826, 129.0), (270.102142, 864.0), (271.079651, 1441.0), (271.112396, 2276.0), (271.146698, 618.0), (272.093079, 661.0), (272.125671, 589.0), (272.752655, 345.0), (273.091187, 1912.0), (273.123901, 1101.0), (273.166077, 541.0), (273.857117, 136.0), (274.060547, 522.0), (274.099945, 3994.0), (274.777985, 129.0), (274.879578, 162.0), (274.904694, 293.0), (274.945587, 211.0), (275.036804, 93.0), (275.071075, 1771.0), (275.105591, 11482.0), (276.077454, 1238.0), (276.110474, 2171.0), (276.228485, 221.0), (276.450165, 115.0), (277.024261, 218.0), (277.085785, 5856.0), (277.224609, 177.0), (278.086639, 1044.0), (278.414612, 251.0), (279.066895, 352.0), (279.101166, 1637.0), (280.093475, 354.0), (280.46817, 143.0), (281.078308, 587.0), (281.129333, 328.0), (282.101074, 364.0), (283.112976, 648.0), (283.14682, 476.0), (283.973999, 91.0), (284.080627, 154.0), (284.116791, 1151.0), (285.088776, 1823.0), (285.130341, 1955.0), (285.972626, 177.0), (286.097473, 443.0), (286.131226, 1121.0), (287.069733, 738.0), (287.105286, 3386.0), (287.214661, 110.0), (288.109863, 2809.0), (289.087555, 3014.0), (289.155609, 1435.0), (290.089172, 2456.0), (290.121796, 832.0), (290.160034, 389.0), (290.988556, 240.0), (291.100189, 4143.0), (291.143829, 183.0), (292.065155, 241.0), (292.102325, 263.0), (292.160278, 124.0), (293.080627, 1232.0), (294.0961, 207.0), (295.108337, 1056.0), (296.108093, 647.0), (297.088989, 765.0), (298.098907, 436.0), (299.063354, 95.0), (299.102783, 723.0), (299.140869, 2391.0), (300.078979, 193.0), (300.118652, 369.0), (301.085083, 3544.0), (301.127014, 2048.0), (301.285339, 190.0), (302.092438, 4470.0), (302.126862, 3747.0), (303.100128, 16544.0), (303.134064, 5677.0), (303.632904, 93.0), (304.002655, 151.0), (304.066467, 245.0), (304.104584, 3185.0), (304.141113, 540.0), (304.265259, 82.0), (305.026031, 481.0), (305.081268, 8104.0), (305.551666, 307.0), (305.727509, 78.0), (305.763458, 167.0), (306.04834, 284.0), (306.084991, 2491.0), (306.378601, 261.0), (306.799835, 158.0), (307.094482, 2370.0), (307.164307, 173.0), (308.099457, 331.0), (309.125153, 989.0), (310.130035, 290.0), (310.946045, 475.0), (311.101593, 894.0), (312.108582, 1665.0), (313.012329, 108.0), (313.08313, 947.0), (313.117615, 2717.0), (313.356262, 120.0), (313.509216, 202.0), (313.668304, 294.0), (314.059174, 240.0), (314.093353, 521.0), (314.130005, 1445.0), (315.028687, 121.0), (315.100006, 5326.0), (315.769745, 85.0), (316.106964, 4433.0), (316.186798, 135.0), (317.04718, 262.0), (317.081207, 2080.0), (317.11734, 3619.0), (317.153198, 6389.0), (317.707977, 105.0), (318.039459, 105.0), (318.088806, 653.0), (318.11554, 1005.0), (318.152313, 2198.0), (318.432281, 189.0), (318.598694, 90.0), (318.963593, 281.0), (319.096283, 6794.0), (320.100555, 2435.0), (320.376984, 109.0), (320.509399, 135.0), (321.111267, 1994.0), (321.463654, 130.0), (321.601562, 118.0), (322.113495, 376.0), (323.757965, 192.0), (325.076813, 113.0), (325.121765, 214.0), (326.115295, 277.0), (326.937225, 220.0), (327.135193, 3124.0), (328.093445, 116.0), (328.139069, 1305.0), (328.33374, 174.0), (329.08786, 1305.0), (329.118347, 2434.0), (329.155914, 1193.0), (329.565918, 116.0), (330.087524, 1912.0), (330.128479, 3283.0), (330.211365, 218.0), (330.814392, 107.0), (331.032318, 154.0), (331.095093, 14241.0), (331.129761, 9651.0), (331.349731, 138.0), (331.536041, 88.0), (331.811768, 193.0), (332.097748, 2797.0), (332.526093, 142.0), (333.111633, 1623.0), (333.283173, 89.0), (333.579285, 209.0), (334.553314, 136.0), (335.475006, 226.0), (336.96228, 171.0), (337.084534, 257.0), (337.117523, 698.0), (338.096832, 114.0), (339.106018, 204.0), (339.629364, 151.0), (340.106842, 1155.0), (341.1185, 136.0), (343.095398, 6931.0), (343.964386, 87.0), (344.100708, 2116.0), (344.135437, 764.0), (345.11084, 1985.0), (345.148834, 18129.0), (345.762787, 107.0), (346.078857, 172.0), (346.154572, 2454.0), (347.089081, 115.0), (347.120148, 317.0), (347.166077, 302.0), (348.63623, 88.0), (349.104401, 943.0), (349.143433, 335.0), (350.102264, 495.0), (350.148102, 223.0), (352.85965, 168.0), (354.787048, 100.0), (355.068176, 159.0), (355.130585, 5082.0), (356.10437, 86.0), (356.130096, 192.0), (356.354797, 162.0), (357.086548, 359.0), (357.291779, 189.0), (358.119202, 2774.0), (359.119659, 683.0), (360.570465, 106.0), (362.329651, 82.0), (363.120422, 358.0), (363.160614, 343.0), (369.717072, 149.0), (370.466309, 113.0), (371.60788, 70.0), (371.664001, 91.0), (371.713104, 78.0), (371.816345, 91.0), (372.13147, 231.0), (372.172363, 127.0), (372.315948, 304.0), (372.5354, 226.0), (372.88446, 477.0), (372.957336, 422.0), (373.040283, 757.0), (373.142578, 125215.0), (373.317993, 467.0), (373.442108, 144.0), (373.880676, 210.0), (373.940918, 98.0), (374.02124, 175.0), (374.147247, 25029.0), (374.295654, 80.0), (374.476013, 98.0), (374.549164, 147.0), (374.914795, 140.0), (375.545654, 94.0), (375.583862, 259.0), (375.652954, 89.0), (376.128418, 128.0), (376.31781, 76.0), (376.721375, 85.0), (377.35675, 94.0), (378.143982, 140.0), (379.749725, 141.0), (387.613159, 105.0), (389.014008, 149.0), (389.433228, 159.0), (390.14209, 356.0), (390.193115, 85.0), (390.493256, 147.0), (390.621735, 96.0), (390.763519, 278.0), (390.896637, 218.0), (391.025726, 454.0), (391.153442, 73189.0), (391.313782, 485.0), (391.431671, 130.0), (391.757874, 71.0), (391.87326, 228.0), (392.065582, 403.0), (392.157104, 13770.0), (392.332428, 166.0), (392.605042, 91.0), (392.711578, 126.0), (393.160553, 677.0), (394.540741, 113.0), (394.670898, 95.0), (396.035522, 94.0), (632.120789, 90.0), (1150.43457, 113.0), (1201.940186, 84.0), (1374.947144, 82.0), (1702.773438, 244.0), (1956.154053, 224.0)]"
6069,CCMSLIB00003136652,3574,C1=CC(=C(C=C1C2=COC3=C(C2=O)C=CC(=C3)O)O)O,[M + H]+,Unknown (LCMS),P,,,271.0600998720905,"[(77.038239, 365.0), (78.044655, 140.0), (79.049629, 473.0), (80.027359, 223.0), (81.033203, 2127.0), (81.805038, 147.0), (82.826271, 252.0), (89.036156, 1926.0), (90.043526, 500.0), (91.053696, 190.0), (91.857521, 176.0), (92.023018, 102.0), (94.072762, 207.0), (95.049873, 828.0), (96.021812, 169.0), (103.060364, 227.0), (104.113388, 265.0), (105.03492, 3190.0), (105.042747, 2862.0), (105.068535, 209.0), (106.044014, 458.0), (106.404877, 190.0), (107.013695, 309.0), (107.047783, 1153.0), (108.020142, 137.0), (108.999557, 188.0), (109.02803, 745.0), (110.035469, 397.0), (111.040932, 117.0), (111.211311, 192.0), (115.027985, 155.0), (115.052849, 4513.0), (115.118156, 169.0), (115.364815, 278.0), (116.030128, 281.0), (116.061501, 539.0), (117.031075, 780.0), (117.067879, 519.0), (118.026268, 344.0), (118.043571, 263.0), (118.960808, 213.0), (119.014053, 440.0), (120.022911, 151.0), (120.052879, 78.0), (121.027679, 500.0), (123.035492, 145.0), (127.039192, 1075.0), (128.043701, 169.0), (128.061539, 412.0), (131.054749, 391.0), (131.085236, 172.0), (132.049194, 100.0), (133.028275, 977.0), (134.030624, 230.0), (135.041824, 1244.0), (136.04425, 185.0), (136.478348, 190.0), (136.672745, 193.0), (136.753387, 331.0), (136.984024, 162.0), (137.022797, 23931.0), (137.974243, 60.0), (138.025055, 1388.0), (138.807846, 87.0), (139.054169, 317.0), (140.831238, 92.0), (140.947296, 260.0), (141.069183, 8644.0), (142.067078, 468.0), (142.556808, 302.0), (144.056686, 576.0), (145.026642, 63.0), (145.065857, 869.0), (146.044388, 151.0), (146.180588, 158.0), (146.93222, 89.0), (147.039566, 306.0), (148.04921, 323.0), (148.744385, 61.0), (149.02417, 1062.0), (149.098846, 298.0), (151.05072, 465.0), (152.060074, 1430.0), (153.069275, 684.0), (153.996078, 158.0), (154.044571, 171.0), (154.971069, 102.0), (155.013397, 385.0), (155.029144, 475.0), (155.048019, 764.0), (157.065735, 861.0), (158.068817, 177.0), (159.079636, 900.0), (160.073608, 128.0), (161.023468, 4305.0), (162.027512, 175.0), (163.039368, 1158.0), (164.047989, 457.0), (164.960403, 146.0), (167.02597, 134.0), (167.20639, 152.0), (168.05603, 2772.0), (169.063217, 6031.0), (169.665375, 220.0), (170.066635, 349.0), (171.044662, 524.0), (172.046951, 505.0), (172.089722, 209.0), (173.058365, 1396.0), (174.023575, 182.0), (174.287476, 129.0), (175.039261, 897.0), (176.997391, 172.0), (177.020248, 239.0), (179.040329, 527.0), (179.060837, 891.0), (180.066406, 152.0), (181.015137, 204.0), (181.064255, 780.0), (183.042313, 412.0), (184.036407, 230.0), (185.023163, 219.0), (185.055527, 293.0), (187.03421, 332.0), (187.074295, 1630.0), (188.077072, 126.0), (189.017059, 443.0), (189.042709, 147.0), (190.88678, 217.0), (190.994278, 136.0), (191.047928, 171.0), (193.022141, 172.0), (193.050201, 310.0), (194.841232, 185.0), (196.057388, 984.0), (196.975388, 147.0), (197.059036, 12339.0), (197.476654, 72.0), (197.942047, 75.0), (198.059479, 1204.0), (198.418991, 137.0), (200.005264, 106.0), (200.043823, 1579.0), (201.050598, 2579.0), (202.942734, 69.0), (207.026978, 170.0), (208.052338, 202.0), (209.05661, 438.0), (213.052399, 771.0), (213.882721, 228.0), (214.239487, 186.0), (215.010117, 112.0), (215.069214, 14852.0), (215.213074, 81.0), (215.413055, 279.0), (215.540131, 89.0), (215.907745, 57.0), (216.073257, 974.0), (223.681976, 117.0), (224.021179, 627.0), (224.045288, 1345.0), (225.054047, 16563.0), (225.733917, 73.0), (226.055817, 1677.0), (226.314911, 79.0), (228.03804, 171.0), (229.046768, 380.0), (236.019089, 146.0), (241.049393, 84.0), (241.966263, 213.0), (242.071228, 224.0), (243.060913, 2265.0), (244.072037, 217.0), (252.952209, 184.0), (253.04776, 5925.0), (254.060623, 483.0), (255.927887, 114.0), (267.041718, 95.0), (269.548248, 123.0), (270.410187, 206.0), (270.86673, 197.0), (271.059082, 60430.0), (271.134552, 69.0), (271.28009, 158.0), (271.623352, 56.0), (271.932526, 256.0), (272.063904, 4957.0), (272.781677, 129.0), (274.572693, 55.0), (283.494202, 99.0), (286.972198, 104.0), (287.19931, 138.0), (288.403992, 92.0), (512.853821, 69.0), (1113.120483, 70.0), (1740.20105, 172.0), (1815.752808, 229.0), (1919.080933, 257.0), (1928.658325, 249.0)]"
6137,CCMSLIB00000850982,6780,CCC=CC(C(C1=C(C(=O)C2(O1)C(C(NC2=O)(C(=O)C3=CC=CC=C3)O)O)C)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,418.1496431480906,"[(77.039574, 1592.0), (78.040436, 216.0), (78.58078, 87.0), (79.021217, 376.0), (79.04538, 164.0), (80.027008, 159.0), (81.031738, 103.0), (83.009628, 152.0), (91.053032, 453.0), (92.054337, 136.0), (94.909325, 112.0), (95.04821, 2401.0), (95.08213, 119.0), (96.006615, 562.0), (96.041573, 239.0), (97.024956, 99.0), (98.031075, 108.0), (99.570236, 214.0), (104.056976, 125.0), (104.929741, 139.0), (104.984734, 182.0), (105.006271, 252.0), (105.032837, 36717.0), (105.23587, 79.0), (105.555527, 241.0), (106.036453, 2843.0), (107.012024, 127.0), (107.08329, 97.0), (108.042328, 279.0), (109.029198, 443.0), (109.103607, 105.0), (111.045555, 406.0), (111.080894, 174.0), (112.038132, 426.0), (114.020111, 775.0), (115.037605, 105.0), (116.051247, 317.0), (118.065025, 1260.0), (119.044449, 303.0), (119.082863, 454.0), (121.02948, 177.0), (123.045464, 62.0), (124.032394, 251.0), (125.020409, 434.0), (126.054832, 229.0), (127.037529, 229.0), (129.035141, 295.0), (129.066299, 233.0), (129.41185, 127.0), (130.026657, 90.0), (130.068375, 645.0), (130.614426, 146.0), (131.084167, 166.0), (132.014954, 198.0), (132.045303, 313.0), (132.092468, 282.0), (134.0578, 832.0), (135.062195, 118.0), (135.115402, 85.0), (136.07486, 400.0), (137.018524, 431.0), (138.055817, 353.0), (138.33725, 91.0), (139.064316, 191.0), (140.044174, 250.0), (141.070068, 305.0), (141.093399, 123.0), (143.082596, 119.0), (144.042969, 96.0), (144.08403, 123.0), (145.052399, 450.0), (146.060318, 273.0), (147.045273, 1057.0), (147.079178, 356.0), (148.05162, 144.0), (148.081085, 129.0), (150.053757, 686.0), (151.047455, 233.0), (152.036438, 198.0), (152.078751, 165.0), (152.771683, 201.0), (153.016327, 2907.0), (153.044601, 129.0), (153.066223, 727.0), (154.020844, 576.0), (154.050217, 860.0), (154.985764, 107.0), (155.004608, 478.0), (155.033218, 13543.0), (156.037079, 1508.0), (157.023865, 400.0), (157.051147, 213.0), (158.059265, 221.0), (159.046616, 306.0), (159.073532, 386.0), (159.894531, 286.0), (162.05867, 318.0), (163.041275, 111.0), (164.069046, 787.0), (165.053116, 65.0), (165.090302, 236.0), (166.050095, 852.0), (167.037506, 202.0), (168.03067, 219.0), (168.080582, 99.0), (169.008835, 55.0), (169.066116, 341.0), (170.044113, 1833.0), (170.087082, 179.0), (170.485428, 129.0), (171.049652, 1284.0), (171.08371, 382.0), (171.386337, 100.0), (172.058655, 706.0), (173.060959, 266.0), (174.054947, 403.0), (175.039383, 124.0), (175.064636, 273.0), (176.157257, 104.0), (177.023621, 195.0), (177.091476, 146.0), (178.05278, 354.0), (180.056259, 93.0), (181.029129, 97.0), (181.050385, 207.0), (183.066132, 84.0), (184.037094, 122.0), (185.041916, 278.0), (185.067917, 454.0), (186.054703, 159.0), (186.089798, 73.0), (187.01741, 75.0), (187.042694, 140.0), (187.074219, 145.0), (188.045395, 106.0), (188.071472, 108.0), (190.052094, 277.0), (190.167313, 165.0), (192.029724, 80.0), (193.09848, 579.0), (193.130051, 144.0), (194.04454, 3213.0), (194.941055, 116.0), (195.049988, 250.0), (195.079254, 156.0), (196.02887, 163.0), (197.057968, 621.0), (198.087509, 136.0), (198.5121, 115.0), (199.072021, 740.0), (199.153641, 168.0), (200.031952, 104.0), (200.073654, 330.0), (200.557617, 207.0), (201.052399, 96.0), (201.075073, 268.0), (202.059494, 240.0), (202.963684, 242.0), (203.033752, 176.0), (203.069885, 2707.0), (204.050964, 151.0), (209.038452, 96.0), (210.37851, 78.0), (211.077042, 328.0), (212.066254, 215.0), (213.061417, 412.0), (214.085068, 722.0), (214.954636, 232.0), (215.069122, 1025.0), (216.07309, 190.0), (216.155029, 95.0), (217.084579, 301.0), (217.156387, 244.0), (219.050232, 140.0), (220.05986, 125.0), (220.11821, 91.0), (221.051498, 205.0), (221.080307, 862.0), (222.050278, 96.0), (224.070328, 426.0), (225.056656, 89.0), (226.083527, 248.0), (227.031754, 142.0), (227.073257, 913.0), (228.030685, 237.0), (229.075073, 325.0), (230.047363, 384.0), (230.083145, 584.0), (231.011948, 82.0), (231.082657, 162.0), (232.063629, 198.0), (232.095383, 122.0), (232.951355, 98.0), (235.170975, 274.0), (236.934875, 182.0), (238.037186, 134.0), (238.106598, 370.0), (239.03624, 86.0), (242.042633, 162.0), (242.076859, 518.0), (243.07341, 273.0), (244.097961, 1127.0), (245.080826, 1040.0), (246.086243, 77.0), (247.129425, 111.0), (248.049973, 143.0), (252.07341, 150.0), (254.084778, 396.0), (254.947006, 65.0), (255.058487, 609.0), (257.069916, 320.0), (258.076202, 512.0), (258.111694, 63.0), (260.088104, 497.0), (268.142578, 83.0), (269.072021, 248.0), (270.078918, 831.0), (271.081787, 108.0), (271.641998, 100.0), (271.884247, 69.0), (272.02832, 104.0), (272.049255, 149.0), (272.091797, 690.0), (272.18866, 217.0), (273.075684, 4596.0), (274.081207, 702.0), (279.126862, 94.0), (281.004303, 99.0), (282.144226, 141.0), (285.06192, 197.0), (286.067352, 103.0), (286.304077, 113.0), (287.080902, 228.0), (288.087219, 756.0), (289.088074, 68.0), (292.617889, 107.0), (293.11972, 182.0), (295.130463, 104.0), (295.928375, 163.0), (298.070679, 2914.0), (299.077942, 114.0), (301.006653, 149.0), (308.186005, 90.0), (315.550751, 72.0), (316.020691, 307.0), (316.082245, 11064.0), (316.543945, 112.0), (316.98941, 64.0), (317.084595, 1300.0), (320.119629, 57.0), (321.108093, 437.0), (334.097961, 1125.0), (335.056396, 103.0), (335.109161, 177.0), (336.121857, 102.0), (340.903656, 60.0), (351.207458, 106.0), (354.141418, 161.0), (358.993256, 171.0), (364.117432, 401.0), (365.162628, 110.0), (365.225952, 205.0), (374.105927, 94.0), (383.217621, 83.0), (400.139404, 244.0), (401.185883, 473.0), (401.323364, 120.0), (417.279907, 264.0), (419.093994, 133.0), (420.196594, 102.0), (630.302673, 82.0), (1815.041016, 87.0), (1831.328247, 214.0), (1913.894775, 146.0), (1967.309814, 166.0)]"
6142,CCMSLIB00000579876,6785,CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C,[M + H]+,Orbitrap (LCMS),P,,,270.1255330120905,"[(59.049301, 3102108.25), (75.994797, 22122.900391), (76.978798, 157845.59375), (90.010498, 987846.6875), (91.054398, 71649.203125), (93.070099, 14704.099609), (104.026199, 24049.599609), (105.069801, 15891.799805), (117.057297, 15831.099609), (120.080902, 133350.203125), (131.0728, 27511.900391), (131.085495, 426621.40625), (132.080704, 227303.203125), (133.088593, 1210669.625), (134.096497, 55250.800781), (143.073303, 24880.800781), (144.080902, 23848.300781), (145.088593, 58245.601562), (146.096497, 183650.5), (147.104507, 127422.796875), (148.112106, 9116538.0), (149.096207, 794041.125), (156.0811, 19297.599609), (157.088699, 16200.099609), (158.096405, 92022.101562), (159.104507, 25424.900391), (160.112106, 71944.296875), (170.096405, 75169.398438), (171.104202, 29896.099609), (173.083893, 25544.900391), (188.107193, 90926.5), (192.057495, 108192.0), (194.073196, 340329.59375), (206.073303, 390306.1875), (210.067993, 245722.796875), (224.083694, 14386414.0), (240.114899, 110763.601562), (256.109985, 58713.101562), (270.12561, 2280662.0)]"
6153,CCMSLIB00000080467,6792,COC1=CC=C(C=C1)C2C3=C(CC4N2C(=O)N(C4=O)C5=CC=CC=C5C(=O)NCCN6CCOCC6)C7=CC=CC=C7N3,[M + H]+,Unknown (LCMS),P,,,580.2554456080906,"[(94.948761, 180.0), (95.024895, 208.0), (95.109795, 136.0), (95.129204, 76.0), (95.189392, 104.0), (95.223801, 156.0), (95.25634, 204.0), (95.274979, 124.0), (95.315651, 128.0), (95.375931, 116.0), (95.438408, 152.0), (95.465332, 100.0), (95.55175, 212.0), (95.585449, 224.0), (95.62291, 248.0), (95.648216, 284.0), (95.679359, 176.0), (95.729988, 208.0), (95.820053, 100.0), (95.866348, 180.0), (95.895828, 156.0), (95.922867, 180.0), (95.949585, 204.0), (96.098381, 120.0), (96.145218, 112.0), (96.18425, 128.0), (96.205727, 124.0), (96.22525, 188.0), (96.249428, 216.0), (96.322891, 196.0), (96.342422, 160.0), (96.371727, 132.0), (96.418625, 164.0), (96.449898, 132.0), (96.467491, 108.0), (96.509949, 240.0), (96.559914, 208.0), (96.584816, 184.0), (96.610245, 188.0), (96.645638, 132.0), (96.680687, 160.0), (96.72374, 152.0), (96.798141, 228.0), (96.841225, 132.0), (96.864731, 96.0), (96.892357, 116.0), (96.940468, 128.0), (96.994057, 112.0), (97.16201, 136.0), (97.207825, 192.0), (97.242462, 148.0), (97.271744, 92.0), (97.417908, 104.0), (97.435585, 220.0), (97.467903, 188.0), (97.529045, 208.0), (97.578011, 180.0), (97.600204, 148.0), (97.663612, 144.0), (97.685249, 180.0), (97.702957, 160.0), (97.780945, 172.0), (97.817093, 88.0), (97.838745, 180.0), (97.872215, 36.0), (97.925392, 160.0), (97.966751, 132.0), (98.006157, 244.0), (98.033745, 160.0), (98.094841, 84.0), (98.299957, 132.0), (98.37101, 144.0), (98.394699, 100.0), (98.412468, 104.0), (98.459023, 164.0), (98.483559, 148.0), (98.519119, 136.0), (98.56456, 332.0), (98.579903, 188.0), (98.617912, 188.0), (98.633728, 140.0), (98.691055, 140.0), (98.708855, 156.0), (98.747505, 220.0), (98.811523, 132.0), (98.814278, 188.0), (98.848991, 128.0), (98.892838, 60.0), (98.908676, 112.0), (98.949112, 48.0), (99.049263, 48.0), (99.069069, 164.0), (99.082939, 156.0), (99.115486, 168.0), (99.232658, 184.0), (99.257355, 192.0), (99.291153, 280.0), (99.350571, 140.0), (99.364456, 144.0), (99.442314, 136.0), (99.471619, 112.0), (99.49147, 140.0), (99.547066, 148.0), (99.562843, 144.0), (99.598701, 160.0), (99.616577, 164.0), (99.668236, 132.0), (99.713203, 284.0), (99.747795, 120.0), (99.776474, 216.0), (99.804192, 60.0), (99.952576, 144.0), (100.050102, 224.0), (100.07505, 224.0), (100.137718, 92.0), (100.167595, 132.0), (100.189507, 44.0), (100.227356, 208.0), (100.24131, 276.0), (100.273193, 64.0), (100.303093, 168.0), (100.336769, 188.0), (100.378853, 256.0), (100.432693, 80.0), (100.464615, 160.0), (100.513145, 160.0), (100.558395, 140.0), (100.579948, 120.0), (100.627838, 132.0), (100.674469, 124.0), (100.771706, 156.0), (100.791283, 188.0), (100.812027, 136.0), (100.826012, 220.0), (100.842957, 160.0), (100.88398, 96.0), (100.897972, 200.0), (100.913971, 124.0), (100.957962, 240.0), (100.971954, 132.0), (101.005295, 228.0), (101.097992, 188.0), (101.140022, 160.0), (101.166046, 120.0), (101.188065, 128.0), (101.21209, 152.0), (101.255089, 148.0), (101.281029, 136.0), (101.384369, 164.0), (101.407288, 128.0), (101.463509, 128.0), (101.478577, 152.0), (101.506645, 204.0), (101.539375, 200.0), (101.558792, 52.0), (101.612953, 140.0), (101.67968, 172.0), (101.707367, 160.0), (101.726166, 184.0), (101.789581, 52.0), (101.815689, 220.0), (101.829742, 116.0), (101.849831, 148.0), (101.892929, 120.0), (101.916451, 124.0), (101.946266, 120.0), (101.968376, 164.0), (102.000534, 152.0), (102.026665, 164.0), (102.052803, 104.0), (102.143295, 48.0), (102.166023, 148.0), (102.179512, 188.0), (102.209686, 192.0), (102.227798, 192.0), (102.266037, 84.0), (102.315575, 144.0), (102.346558, 184.0), (102.413017, 160.0), (102.465393, 124.0), (102.514046, 136.0), (102.552589, 192.0), (102.607681, 200.0), (102.650826, 120.0), (102.668976, 112.0), (102.687126, 172.0), (102.723434, 136.0), (102.745621, 144.0), (102.7658, 144.0), (102.784058, 164.0), (102.804138, 148.0), (103.011421, 120.0), (103.018059, 80.0), (103.024841, 116.0), (103.064621, 180.0), (103.088875, 240.0), (103.216225, 140.0), (103.317795, 236.0), (103.341629, 264.0), (103.374001, 172.0), (103.42662, 136.0), (103.46508, 228.0), (103.48735, 148.0), (103.518532, 180.0), (103.546074, 156.0), (103.568359, 116.0), (103.607948, 132.0), (103.631157, 104.0), (103.674316, 160.0), (103.683273, 172.0), (103.68956, 136.0), (103.738449, 212.0), (103.789253, 72.0), (103.840172, 108.0), (103.86264, 148.0), (103.918015, 64.0), (103.933266, 364.0), (103.947472, 160.0), (104.010384, 92.0), (104.062302, 104.0), (104.083466, 128.0), (104.115677, 144.0), (104.197212, 104.0), (104.243942, 172.0), (104.264259, 52.0), (104.288651, 108.0), (104.341194, 184.0), (104.361832, 120.0), (104.390305, 208.0), (104.416161, 168.0), (104.507874, 200.0), (104.546944, 184.0), (104.608002, 176.0), (104.654823, 116.0), (104.689445, 140.0), (104.735443, 184.0), (104.753639, 160.0), (104.79129, 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184.0), (106.511757, 192.0), (106.550781, 208.0), (106.598045, 180.0), (106.616539, 128.0), (106.635033, 104.0), (106.655586, 104.0), (106.721375, 124.0), (106.748543, 188.0), (106.795403, 140.0), (106.828316, 120.0), (106.857117, 160.0), (106.935455, 176.0), (106.988831, 152.0), (107.041725, 144.0), (107.106209, 312.0), (107.143288, 128.0), (107.180374, 152.0), (107.242195, 128.0), (107.351646, 136.0), (107.462845, 112.0), (107.485641, 168.0), (107.535133, 132.0), (107.572227, 80.0), (107.633736, 172.0), (107.651253, 188.0), (107.665138, 280.0), (107.683037, 168.0), (107.706764, 180.0), (107.737427, 52.0), (107.760422, 156.0), (107.824829, 148.0), (107.84626, 176.0), (107.891518, 168.0), (107.968857, 112.0), (107.984299, 148.0), (108.02684, 172.0), (108.05574, 124.0), (108.102913, 224.0), (108.108688, 172.0), (108.1185, 148.0), (108.124741, 216.0), (108.171692, 148.0), (108.202744, 152.0), (108.221382, 164.0), (108.248299, 144.0), (108.263847, 220.0), (108.272705, 112.0), (108.276108, 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(1449.558472, 120.0), (1449.732788, 212.0), (1449.92981, 244.0), (1451.48291, 168.0), (1451.635498, 36.0), (1453.126099, 172.0), (1453.266235, 112.0), (1453.615234, 168.0), (1453.759399, 188.0), (1453.888428, 100.0), (1454.116089, 184.0), (1454.305908, 200.0), (1455.090942, 168.0), (1455.632568, 204.0), (1455.983643, 120.0), (1456.97876, 128.0), (1457.928467, 56.0), (1458.650513, 140.0), (1458.984985, 136.0), (1459.372681, 52.0), (1459.60083, 156.0), (1459.707275, 52.0), (1460.163574, 132.0), (1460.429688, 56.0), (1460.498169, 120.0), (1460.914062, 136.0), (1461.42627, 136.0), (1461.958862, 160.0), (1462.14917, 120.0), (1462.301392, 56.0), (1462.803711, 116.0), (1463.047241, 124.0), (1464.052368, 144.0), (1464.12085, 216.0), (1464.471191, 164.0), (1465.050049, 84.0), (1465.773804, 208.0), (1465.885376, 184.0), (1466.566406, 48.0), (1467.580322, 128.0), (1467.718994, 240.0), (1468.27417, 52.0), (1469.044556, 88.0), (1469.708252, 152.0), (1470.921631, 212.0), (1471.501831, 132.0), 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(1491.526245, 112.0), (1491.82605, 152.0), (1492.318115, 152.0), (1493.094727, 232.0), (1493.548462, 180.0), (1493.917725, 84.0), (1494.540894, 148.0), (1494.76062, 124.0), (1494.871704, 112.0), (1495.187256, 168.0), (1495.54895, 172.0), (1496.141724, 124.0), (1496.334106, 100.0), (1496.619019, 44.0), (1496.950073, 132.0), (1497.466064, 104.0), (1499.920044, 192.0), (1500.733276, 68.0), (1501.080322, 220.0), (1501.234497, 152.0), (1501.496704, 160.0), (1502.379028, 132.0), (1502.491699, 128.0), (1502.561157, 140.0), (1502.615234, 176.0), (1503.749512, 124.0)]"
6193,CCMSLIB00000071756,6824,CCCCCC(=O)NC(CC(=O)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)C(N2C(CCC(C2=O)NC(=O)C(NC1=O)CCCCNC)O)CC(C)C)C)CC3=CC=CC=C3)C(C)C)C,[M + H]+,Ion Trap (LCMS),P,,,943.5498962600903,"[(369.276489, 3018.0), (369.900391, 1275.0), (437.121948, 1128.0), (524.719238, 3744.0), (536.68103, 1030.0), (595.205811, 2941.0), (623.172607, 2077.0), (638.174561, 4752.0), (647.198608, 3466.0), (687.371338, 1815.0), (701.289307, 3835.0), (710.469238, 10783.0), (711.477295, 1636.0), (712.301758, 22203.0), (717.130371, 2937.0), (727.119629, 6976.0), (728.415283, 4014.0), (729.521729, 15957.0), (730.306641, 5491.0), (731.341309, 1746.0), (738.303955, 1855.0), (806.746582, 2892.0), (808.248047, 2347.0), (824.303955, 3894.0), (829.200195, 7361.0), (924.290405, 6923.0), (925.263306, 226100.0)]"
6202,CCMSLIB00000075010,6830,CC(C(C(=O)N(C=C1CC(C(O1)N2C=CC(=O)NC2=O)O)C(=O)C(CCSC)NC(=O)NC(CC3=CC(=CC=C3)O)C(=O)O)N)N(C)C(=O)C(CC4=CC(=CC=C4)O)N,[M + H]+,Unknown (LCMS),P,,,841.3185164280904,"[(256.483826, 0.201627), (261.910248, 0.224157), (264.265808, 0.250696), (264.937714, 0.90634), (270.983398, 0.553373), (276.168854, 1.293135), (276.994354, 0.389549), (277.963043, 0.919729), (281.395447, 0.388459), (290.223236, 0.328504), (292.359955, 0.223769), (297.898499, 0.794837), (300.227844, 0.701552), (304.421326, 0.447726), (306.269836, 0.759838), (309.076721, 1.289003), (310.146973, 1.755441), (311.21994, 1.084121), (317.189758, 1.364977), (318.055603, 0.17596), (321.118469, 5.22203), (323.226654, 0.296651), (332.266052, 2.966752), (334.171326, 0.715663), (336.109497, 0.51355), (337.2901, 2.213584), (339.02533, 15.184591), (340.003937, 0.31893), (342.206421, 0.299075), (347.364044, 0.186914), (350.174988, 1.28254), (351.160828, 0.880602), (355.399384, 1.281506), (356.414734, 0.783291), (365.394958, 0.394555), (370.011902, 0.448567), (370.920715, 0.410839), (372.62085, 0.565837), (373.489136, 1.478839), (374.759521, 1.266048), (376.369324, 1.199118), (378.086975, 1.020902), (387.251831, 0.402031), (388.866394, 0.477788), (391.122009, 0.447306), (394.208069, 5.746322), (395.271973, 0.681564), (396.087158, 5.057253), (397.116516, 0.807735), (399.323547, 0.566481), (404.200714, 1.526819), (405.106689, 0.909727), (409.177979, 1.714856), (410.253143, 0.538512), (414.27417, 0.20549), (415.235962, 0.71271), (416.739563, 0.456586), (418.036133, 2.900645), (420.285919, 1.904064), (422.10144, 18.618856), (423.235962, 2.027338), (426.187073, 1.327665), (428.244934, 1.643722), (429.390472, 0.426683), (432.107452, 0.672772), (434.071869, 0.178627), (435.086975, 8.620927), (437.345886, 0.868079), (438.255127, 0.265788), (440.009521, 0.462425), (441.792786, 1.532072), (445.256592, 0.496216), (446.137695, 2.991941), (447.412354, 5.2803), (448.407043, 2.391442), (449.255127, 1.140486), (450.312012, 1.588189), (452.62384, 2.2865), (453.39447, 3.16595), (454.291138, 0.889083), (456.435852, 1.310437), (457.12088, 0.510576), (458.074036, 0.331496), (466.372864, 1.536484), (467.236938, 0.60828), (469.316101, 0.432875), (469.987793, 0.562404), (471.091248, 1.934474), (471.911072, 0.28908), (473.179138, 0.634212), (475.296326, 4.335912), (479.111328, 0.144985), (482.192963, 0.942756), (484.277588, 0.150352), (485.278809, 6.228563), (486.12381, 2.264691), (492.6922, 1.446724), (494.170319, 1.488168), (496.006958, 0.276919), (497.298981, 3.802784), (498.58493, 0.865526), (499.579346, 0.834744), (503.079498, 12.337872), (504.213867, 1.731503), (505.421631, 1.555397), (506.353668, 0.227933), (509.272247, 0.375574), (512.021851, 3.098334), (512.644653, 0.380741), (513.356567, 0.530935), (516.281982, 2.483701), (517.336304, 1.355378), (518.180786, 0.517277), (519.165771, 0.822351), (521.356262, 0.574741), (522.19519, 0.726263), (524.296387, 0.693408), (528.22876, 0.571562), (530.089111, 20.447544), (531.265869, 2.825742), (532.31958, 0.733311), (533.189697, 0.927171), (536.622559, 0.928586), (540.077271, 2.017907), (544.661499, 0.215171), (546.03064, 2.07138), (548.200928, 0.905742), (549.070435, 3.29761), (552.170166, 0.65022), (555.222168, 0.229298), (556.916199, 1.033182), (558.173218, 7.044262), (563.226074, 1.046773), (566.237183, 0.198687), (567.318359, 0.815871), (568.974731, 0.689464), (570.424438, 1.661209), (572.024841, 0.188874), (573.329712, 0.994846), (575.962524, 0.920924), (577.19165, 1.03072), (577.844177, 0.163083), (581.133911, 2.27545), (585.114807, 0.141167), (587.254639, 15.444844), (588.177002, 5.378367), (589.47644, 0.561536), (590.218506, 0.701662), (591.318298, 0.37921), (594.086182, 6.591094), (595.246216, 5.654754), (596.069824, 1.567356), (597.140259, 5.261611), (598.196228, 3.159321), (598.80072, 1.828972), (599.41748, 1.13071), (602.015747, 13.774845), (603.074707, 4.219679), (603.88623, 6.83627), (605.50293, 1.678081), (606.965027, 0.629369), (609.20752, 5.677823), (610.203979, 0.959646), (613.300293, 2.571282), (614.252136, 1.064963), (616.131348, 28.388889), (617.176208, 6.378001), (619.41687, 1.203443), (621.284058, 0.588637), (622.824097, 2.230812), (623.815796, 2.729272), (625.259277, 0.522138), (627.94751, 3.331801), (628.922729, 1.561892), (629.950439, 1.31696), (634.197754, 56.915398), (635.17395, 6.396326), (638.363403, 0.391982), (642.126526, 46.660351), (643.223877, 13.125814), (643.858521, 1.294187), (644.708496, 0.4489), (645.902344, 1.222471), (647.035156, 4.122741), (647.966919, 3.544542), (649.584412, 2.840925), (650.255615, 0.924013), (655.124695, 0.339908), (656.161865, 1.018132), (657.976074, 1.843474), (660.084229, 132.179214), (661.376221, 16.399073), (662.289001, 0.12507), (663.609314, 2.496899), (665.633545, 3.998317), (666.429688, 0.80009), (669.862793, 0.743856), (671.539429, 1.579875), (672.584106, 0.843717), (674.238342, 2.512064), (674.904175, 0.662498), (676.081543, 1.532786), (676.946045, 3.382116), (678.427979, 8.223969), (679.501831, 1.573176), (680.533081, 1.263056), (682.230652, 1.288355), (685.301636, 0.889), (686.465088, 2.848738), (688.313232, 0.684129), (688.977661, 2.111603), (689.781311, 1.776187), (691.729187, 1.030038), (693.022217, 7.609645), (693.631104, 2.350044), (694.302979, 0.103553), (696.448608, 1.75291), (698.29541, 0.94285), (698.970337, 0.664184), (700.269409, 0.445578), (701.313843, 0.910537), (703.165771, 1.227217), (704.259827, 3.818239), (704.996948, 0.594261), (705.959717, 0.283896), (707.621338, 3.466983), (709.055664, 15.459807), (710.196167, 3.703184), (711.282349, 25.246149), (712.301331, 6.475599), (713.023926, 0.730304), (717.84491, 0.188696), (718.577148, 0.660888), (720.459839, 6.405067), (721.135254, 66.466843), (722.149414, 22.046085), (722.960083, 2.060425), (723.866211, 1.484012), (725.72644, 0.20775), (727.187561, 12.652232), (728.374268, 1.823469), (729.427795, 0.819826), (732.316162, 3.933525), (733.064087, 4.743157), (733.894897, 0.629401), (734.843506, 0.806356), (737.495239, 1.405692), (738.634521, 0.72524), (739.71936, 0.874735), (741.125854, 0.666136), (747.872681, 1.178797), (748.839111, 0.254218), (749.971191, 3.434378), (750.873169, 5.840055), (751.776245, 1.248038), (753.129761, 2.55929), (754.24707, 0.427532), (754.880493, 3.19988), (757.080933, 3.083522), (758.405396, 1.190115), (759.667358, 1.417615), (761.18335, 0.511881), (762.182617, 0.336976), (764.356934, 3.175497), (765.042114, 4.982106), (767.072388, 0.998115), (769.199707, 3.022539), (770.281982, 0.597672), (771.131592, 0.78871), (772.729126, 1.092236), (774.27124, 1.344517), (775.685181, 1.426162), (776.631226, 0.728539), (777.279053, 1.61801), (778.048706, 2.05018), (778.72229, 0.184889), (779.349487, 0.823317), (780.366211, 1.97413), (781.27478, 3.932637), (782.812744, 3.674808), (784.496704, 1.151306), (785.85144, 2.546415), (787.219238, 3.905071), (788.326782, 2.133538), (792.854614, 1.689135), (793.965332, 12.965771), (795.009644, 9.023381), (796.130859, 3.692539), (797.091187, 4.619345), (797.771606, 0.628257), (798.498413, 0.382653), (801.86853, 0.344419), (803.075806, 3.490677), (804.211792, 2.856227), (805.134521, 4.32093), (806.323486, 1.630488), (807.588745, 1.553502), (809.023438, 1.117617), (810.138428, 0.248954), (810.761108, 1.075198), (812.964722, 2.647596), (814.099487, 2.566006), (814.792236, 0.769415), (815.614014, 0.460006), (817.108521, 4.448473), (818.063232, 2.484478), (819.282715, 4.907837), (821.172485, 5.632278), (822.054565, 22.264687), (823.182495, 81.146088), (824.29187, 18.516741), (825.294556, 1.374766), (827.768799, 4.982685), (829.055054, 2.690172), (830.85437, 5.448423), (831.81189, 1.612697), (835.998291, 0.38683), (840.401733, 2.779732), (841.433472, 2.457276), (843.203369, 1.983167), (843.884888, 1.263647), (849.099976, 1.272723), (859.128296, 0.519445), (869.321411, 1.015299), (916.316772, 1.783581), (925.753296, 0.617126), (939.298584, 0.788477), (990.275269, 1.16961), (1078.365845, 1.546283), (1081.730591, 1.851215), (1085.268555, 0.384804), (1099.834595, 0.438995), (1102.750977, 0.70679), (1124.164795, 0.374091), (1195.859741, 1.218089), (1279.499268, 1.034413), (1369.018799, 0.635867), (1416.464111, 1.673848)]"
6204,CCMSLIB00000849850,4326,CC=C(C)C(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,425.1653527880905,"[(73.024483, 186.0), (79.874802, 155.0), (80.91658, 94.0), (81.032784, 168.0), (81.263596, 125.0), (83.048218, 12076.0), (83.145538, 53.0), (83.399994, 66.0), (84.049835, 630.0), (84.494385, 69.0), (85.027649, 805.0), (85.572594, 214.0), (86.027817, 247.0), (86.634911, 129.0), (96.839584, 149.0), (97.028107, 437.0), (99.043739, 638.0), (101.023689, 104.0), (101.059952, 1888.0), (102.042351, 157.0), (106.532677, 105.0), (109.025429, 538.0), (109.075905, 111.0), (115.025307, 205.0), (119.049217, 167.0), (127.037781, 582.0), (130.086411, 139.0), (134.952682, 135.0), (138.761703, 196.0), (139.038177, 183.0), (140.092514, 139.0), (141.056229, 112.0), (145.049698, 648.0), (152.993835, 138.0), (173.084702, 489.0), (178.061554, 87.0), (180.077652, 136.0), (181.137466, 224.0), (185.079575, 560.0), (196.016144, 139.0), (198.356049, 188.0), (199.04892, 124.0), (202.050415, 137.0), (202.102188, 114.0), (211.055756, 110.0), (221.91362, 77.0), (222.388809, 163.0), (223.596085, 59.0), (224.143036, 129.0), (225.148773, 181.0), (227.092453, 2583.0), (227.16803, 147.0), (228.046097, 87.0), (228.09375, 198.0), (228.861511, 53.0), (233.025055, 97.0), (233.055893, 77.0), (239.093658, 166.0), (243.843002, 244.0), (243.875687, 79.0), (244.593094, 150.0), (245.059723, 619.0), (245.101929, 21912.0), (245.503281, 132.0), (246.107086, 2102.0), (246.881454, 78.0), (247.090622, 196.0), (247.112839, 279.0), (247.751785, 77.0), (247.788696, 121.0), (252.098404, 81.0), (253.041519, 133.0), (254.987991, 76.0), (257.128723, 67.0), (263.07077, 164.0), (263.110199, 198.0), (266.113556, 138.0), (282.192413, 63.0), (287.106293, 105.0), (290.052643, 167.0), (346.208618, 152.0), (347.094635, 97.0), (347.130524, 210.0), (361.082642, 188.0), (425.150818, 61.0), (426.122803, 79.0), (427.138824, 171.0), (439.056, 155.0)]"
6247,CCMSLIB00000079024,6861,CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F,[M + H]+,Unknown (LCMS),P,,,364.111267,"[(58.52063, 152.0), (117.075005, 172.0), (132.985809, 140.0), (154.056915, 144.0), (164.765015, 176.0), (166.052567, 172.0), (184.071991, 180.0), (187.036133, 120.0), (200.869888, 160.0), (202.053543, 144.0), (203.592667, 144.0), (206.940308, 208.0), (207.040527, 144.0), (213.455688, 148.0), (215.02449, 184.0), (216.035507, 104.0), (217.695801, 160.0), (226.70549, 176.0), (234.027725, 292.0), (235.032639, 212.0), (236.029327, 148.0), (249.051895, 120.0), (256.052155, 184.0), (262.068085, 168.0), (263.063263, 1272.0), (264.067902, 104.0), (265.06012, 284.0), (265.082581, 164.0), (266.059082, 180.0), (266.156464, 156.0), (272.093323, 148.0), (275.057495, 116.0), (285.03656, 216.0), (289.045837, 172.0), (291.915588, 180.0), (300.917053, 144.0), (303.087402, 168.0), (316.55484, 180.0), (318.107635, 144.0), (320.120941, 1372.0), (320.911133, 192.0), (321.12262, 320.0), (322.117218, 320.0), (338.934357, 160.0), (339.095581, 224.0), (341.220947, 176.0), (362.1539, 196.0), (363.253113, 176.0), (364.111267, 2448.0), (365.115845, 800.0), (365.175079, 156.0), (366.111359, 128.0), (367.121185, 192.0), (401.043854, 172.0), (443.809967, 164.0)]"
6254,CCMSLIB00000478637,6865,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=CC4=CC=CC=C4)O,[M + H]+,Q-ToF (LCMS),P,,,898.1643502260906,"[(103.054192, 3044.0), (104.057159, 596.0), (114.035927, 1232.0), (119.036507, 532.0), (124.074112, 400.0), (130.084335, 708.0), (131.049515, 37500.0), (132.052292, 4388.0), (136.062607, 26176.0), (137.063324, 2204.0), (142.085175, 1648.0), (143.089874, 464.0), (159.058273, 2984.0), (161.048981, 580.0), (175.053024, 528.0), (184.096024, 3268.0), (185.09761, 532.0), (191.05336, 784.0), (202.086197, 428.0), (218.062012, 704.0), (226.092255, 644.0), (227.069092, 480.0), (232.081879, 380.0), (243.115616, 4564.0), (244.120132, 1112.0), (255.083221, 548.0), (261.12738, 42644.0), (262.084412, 428.0), (262.129822, 5524.0), (263.12619, 2168.0), (271.092316, 580.0), (279.066467, 380.0), (279.113739, 376.0), (289.100311, 40888.0), (290.103668, 6292.0), (291.1008, 2072.0), (292.101074, 384.0), (311.081451, 404.0), (312.052216, 1456.0), (313.161774, 432.0), (323.082977, 788.0), (330.057648, 8640.0), (331.061279, 632.0), (341.092529, 3464.0), (342.099609, 528.0), (357.148315, 1816.0), (373.153595, 1072.0), (390.217529, 384.0), (390.941467, 528.0), (391.170044, 323320.0), (391.816345, 540.0), (392.045807, 648.0), (392.172363, 55568.0), (393.169647, 16448.0), (393.257904, 564.0), (394.17041, 2816.0), (410.025208, 5248.0), (411.035065, 680.0), (419.098938, 436.0), (428.037964, 63500.0), (429.039612, 7044.0), (430.039612, 1844.0), (431.035461, 412.0), (437.111023, 784.0), (471.132874, 2348.0), (472.140503, 1048.0), (487.187927, 1524.0), (489.145111, 3112.0), (490.144836, 656.0), (508.00296, 4396.0), (509.005554, 600.0), (558.081909, 1084.0), (567.157349, 368.0), (568.1521, 388.0), (569.118103, 580.0), (592.05542, 1876.0), (593.060242, 480.0), (610.082947, 692.0), (691.09552, 368.0), (768.130493, 536.0), (898.165894, 16324.0), (899.166626, 5204.0), (900.166931, 3572.0), (901.173706, 704.0)]"
6291,CCMSLIB00000848866,6891,C1C(C(C(C(O1)C2=C(C(=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C5C(C(C(C(O5)CO)O)O)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,565.1551820280905,"[(76.257324, 263.0), (76.914482, 285.0), (78.222984, 291.0), (79.889664, 162.0), (84.285553, 325.0), (85.027626, 691.0), (88.249954, 133.0), (96.055313, 106.0), (99.139061, 192.0), (101.128845, 191.0), (103.038391, 636.0), (105.03344, 213.0), (107.007515, 150.0), (109.026321, 451.0), (109.419846, 211.0), (111.038361, 262.0), (112.151695, 147.0), (118.041992, 190.0), (119.032242, 224.0), (119.049835, 330.0), (120.180016, 178.0), (121.028564, 5943.0), (122.026001, 172.0), (123.047112, 184.0), (126.187775, 199.0), (127.039009, 394.0), (130.045044, 186.0), (136.048935, 155.0), (137.025528, 82.0), (144.145279, 192.0), (145.026749, 964.0), (147.042343, 320.0), (149.008514, 130.0), (151.038437, 159.0), (152.179626, 160.0), (152.704422, 94.0), (160.055847, 310.0), (161.025177, 499.0), (161.063171, 147.0), (163.033096, 273.0), (165.019302, 295.0), (167.256592, 121.0), (168.037155, 134.0), (171.049149, 201.0), (173.064545, 224.0), (175.035751, 474.0), (176.020523, 251.0), (177.019577, 1073.0), (177.048141, 338.0), (179.036972, 699.0), (179.24501, 303.0), (180.042816, 166.0), (181.050095, 181.0), (182.303055, 291.0), (183.047241, 175.0), (183.101349, 183.0), (186.043152, 162.0), (187.037262, 330.0), (189.017075, 854.0), (189.054108, 263.0), (190.029037, 544.0), (191.033798, 1307.0), (191.435303, 228.0), (193.050705, 118.0), (193.076523, 100.0), (195.026001, 1267.0), (196.030319, 316.0), (197.060043, 248.0), (199.035614, 373.0), (199.079315, 114.0), (200.045151, 168.0), (200.091141, 158.0), (201.01857, 570.0), (202.025131, 116.0), (202.641922, 80.0), (202.99556, 258.0), (203.032043, 1845.0), (204.033997, 223.0), (204.067276, 199.0), (205.022552, 419.0), (205.049911, 587.0), (206.018982, 122.0), (206.559402, 246.0), (206.992371, 157.0), (207.030319, 593.0), (207.345322, 195.0), (208.037659, 421.0), (209.044357, 197.0), (211.036255, 167.0), (213.053696, 127.0), (215.035706, 775.0), (217.015793, 165.0), (217.050629, 772.0), (217.127304, 103.0), (217.704147, 99.0), (218.053268, 161.0), (219.029617, 948.0), (219.078186, 191.0), (220.038177, 199.0), (220.926575, 114.0), (221.049179, 843.0), (222.0578, 194.0), (223.077393, 403.0), (225.040924, 644.0), (226.026657, 141.0), (227.026596, 555.0), (227.06955, 188.0), (228.979538, 296.0), (229.051758, 618.0), (229.216003, 322.0), (231.032364, 556.0), (231.418945, 355.0), (233.044846, 1079.0), (233.961777, 385.0), (234.04567, 136.0), (236.942154, 271.0), (237.036743, 463.0), (238.043793, 201.0), (238.481079, 244.0), (239.024933, 186.0), (239.694794, 165.0), (239.747543, 200.0), (241.17186, 150.0), (242.018051, 163.0), (242.151031, 260.0), (242.773285, 264.0), (243.030472, 1041.0), (243.075836, 508.0), (244.029739, 141.0), (244.439102, 244.0), (245.042297, 358.0), (247.165054, 149.0), (249.037064, 137.0), (249.080948, 105.0), (250.158554, 179.0), 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(313.070312, 3489.0), (314.072449, 358.0), (314.538879, 204.0), (315.041779, 400.0), (316.190338, 137.0), (317.079803, 1226.0), (318.08313, 616.0), (318.168365, 127.0), (319.063446, 1643.0), (320.072876, 1539.0), (320.983429, 158.0), (321.075562, 10810.0), (321.123932, 244.0), (321.414917, 191.0), (322.05011, 1035.0), (322.081177, 4027.0), (323.019257, 160.0), (323.055878, 1397.0), (323.087799, 2899.0), (323.958099, 225.0), (324.059845, 923.0), (324.139221, 245.0), (324.234039, 104.0), (325.071747, 30899.0), (325.298889, 193.0), (326.074585, 3500.0), (327.054718, 447.0), (327.07959, 549.0), (327.156433, 171.0), (329.078339, 667.0), (330.079285, 345.0), (331.062286, 240.0), (331.095306, 188.0), (332.031128, 155.0), (332.066254, 518.0), (332.74646, 128.0), (332.943146, 235.0), (332.990417, 165.0), (333.075745, 6352.0), (333.677002, 164.0), (334.08139, 2408.0), (334.397278, 211.0), (335.006104, 239.0), (335.090088, 7712.0), (335.71579, 166.0), (336.06076, 2192.0), (336.096313, 1080.0), 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824.0), (355.080231, 7173.0), (355.554871, 160.0), (356.078522, 848.0), (356.125031, 141.0), (356.315918, 91.0), (357.072174, 704.0), (358.073029, 213.0), (358.420898, 239.0), (359.091919, 926.0), (359.376495, 98.0), (360.052612, 104.0), (360.093384, 181.0), (361.013062, 330.0), (361.069672, 11541.0), (361.199066, 163.0), (361.517029, 248.0), (361.612396, 195.0), (362.075073, 2290.0), (362.112091, 730.0), (362.330811, 241.0), (362.962128, 84.0), (363.08667, 8563.0), (364.092529, 2006.0), (365.102325, 2767.0), (366.113312, 584.0), (366.983063, 184.0), (367.011414, 201.0), (367.081787, 4704.0), (367.654663, 117.0), (367.898834, 106.0), (368.032104, 377.0), (368.09079, 851.0), (369.038879, 243.0), (369.541748, 228.0), (370.370148, 107.0), (371.039795, 146.0), (371.090271, 136.0), (373.072479, 3646.0), (373.272644, 301.0), (373.554932, 179.0), (374.074951, 1626.0), (375.08667, 3623.0), (376.046539, 159.0), (376.089172, 1571.0), (376.46405, 96.0), (377.0289, 370.0), (377.058685, 400.0), (377.093262, 783.0), (377.518616, 129.0), (378.074738, 326.0), (378.981476, 685.0), (379.082153, 36954.0), (380.021759, 111.0), (380.083374, 5156.0), (380.470276, 106.0), (380.809082, 90.0), (381.086029, 1108.0), (382.100006, 100.0), (382.310181, 104.0), (382.470093, 407.0), (382.61026, 128.0), (383.090729, 315.0), (384.716705, 90.0), (385.076935, 1397.0), (386.077606, 295.0), (387.087036, 2190.0), (387.230896, 126.0), (387.507202, 203.0), (388.086243, 605.0), (389.066315, 1127.0), (389.103668, 990.0), (389.603851, 148.0), (390.072266, 339.0), (390.96933, 180.0), (391.005249, 165.0), (391.081726, 23737.0), (392.088013, 3025.0), (392.232269, 126.0), (392.300079, 128.0), (393.012512, 135.0), (393.099487, 1297.0), (394.100586, 323.0), (394.876343, 118.0), (395.080017, 406.0), (397.011414, 120.0), (397.093903, 9285.0), (398.094482, 2353.0), (398.715637, 99.0), (398.875183, 175.0), (399.011932, 104.0), (399.093353, 977.0), (401.096588, 1341.0), (402.087769, 165.0), (403.080902, 6334.0), (403.322174, 86.0), (404.088715, 1168.0), (404.880066, 90.0), (405.018707, 250.0), (405.095551, 2803.0), (405.184662, 94.0), (405.543823, 97.0), (406.094025, 286.0), (406.53891, 90.0), (407.029175, 125.0), (407.107483, 356.0), (408.072479, 185.0), (408.958191, 165.0), (409.013824, 642.0), (409.091614, 33918.0), (410.092987, 4789.0), (411.092377, 591.0), (411.164032, 127.0), (412.760529, 124.0), (412.796722, 130.0), (413.071899, 178.0), (413.109192, 156.0), (414.074371, 219.0), (414.961945, 187.0), (415.095367, 3960.0), (416.080231, 287.0), (416.111603, 452.0), (417.095703, 1849.0), (418.105194, 665.0), (418.799225, 192.0), (419.110718, 1658.0), (420.079437, 271.0), (420.11441, 585.0), (421.020142, 174.0), (421.092743, 6033.0), (422.093658, 1565.0), (423.072388, 134.0), (423.111786, 603.0), (423.470123, 113.0), (424.098633, 129.0), (425.090759, 289.0), (425.762512, 126.0), (426.323944, 78.0), (426.496429, 138.0), (426.777985, 334.0), (426.817596, 196.0), (427.102203, 33440.0), (428.107544, 4760.0), (429.094696, 1693.0), (431.083557, 579.0), (432.074127, 99.0), (432.333252, 107.0), (432.739471, 197.0), (432.811768, 150.0), (433.091217, 6519.0), (433.881042, 133.0), (434.095825, 1642.0), (435.086212, 569.0), (435.3461, 163.0), (436.108002, 136.0), (437.121307, 447.0), (439.038361, 222.0), (439.102478, 6396.0), (440.101715, 1080.0), (443.124268, 124.0), (444.105286, 103.0), (445.107361, 9747.0), (446.115601, 2188.0), (446.421661, 140.0), (447.10733, 1080.0), (448.072754, 102.0), (448.112, 303.0), (449.094574, 134.0), (450.086884, 92.0), (451.040588, 274.0), (451.101105, 5314.0), (451.269928, 193.0), (452.111237, 855.0), (453.121796, 111.0), (456.119629, 91.0), (457.031616, 563.0), (457.111237, 11309.0), (458.108826, 2302.0), (459.830841, 128.0), (460.583679, 103.0), (461.004486, 157.0), (462.405853, 117.0), (463.009979, 135.0), (463.10434, 3799.0), (464.11731, 388.0), (464.863464, 130.0), (465.118286, 418.0), (469.11438, 10435.0), (470.075531, 479.0), (470.113739, 1539.0), (474.800446, 106.0), (475.044098, 383.0), (475.106812, 8069.0), (475.904327, 110.0), (475.937836, 154.0), (476.097778, 683.0), (476.125153, 780.0), (480.86853, 186.0), (480.907623, 172.0), (480.969574, 288.0), (481.115265, 10360.0), (482.05127, 142.0), (482.120209, 2314.0), (483.133545, 259.0), (483.163544, 283.0), (485.097382, 199.0), (487.116577, 653.0), (493.066132, 764.0), (493.114105, 9403.0), (494.117188, 1523.0), (495.119965, 148.0), (496.758087, 112.0), (498.729126, 277.0), (499.044891, 285.0), (499.124939, 10802.0), (500.128937, 2032.0), (501.132141, 211.0), (505.142181, 147.0), (510.727325, 226.0), (511.124878, 19220.0), (512.130005, 4138.0), (512.184143, 549.0), (513.131226, 336.0), (515.02356, 105.0), (527.944214, 79.0), (528.328796, 257.0), (528.39624, 115.0), (528.569702, 94.0), (528.936279, 90.0), (529.044556, 291.0), (529.13385, 24848.0), (529.429871, 94.0), (529.529602, 124.0), (529.693237, 92.0), (530.13916, 5821.0), (530.437256, 182.0), (531.155518, 388.0), (534.117188, 142.0), (546.571533, 125.0), (546.979919, 304.0), (547.074341, 490.0), (547.147644, 22405.0), (547.605713, 420.0), (547.661072, 114.0), (548.080078, 108.0), (548.151245, 2876.0), (549.62323, 115.0), (551.49353, 160.0), (553.513977, 107.0), (564.208984, 114.0), (565.034607, 125.0), (565.159119, 8179.0), (565.567444, 99.0), (566.103149, 131.0), (566.15918, 1603.0), (567.15332, 107.0), (569.522217, 113.0), (571.123108, 124.0), (1031.752808, 148.0)]"
6314,CCMSLIB00001058569,2489,CNC(=O)N(C)C1=NC2=CC=CC=C2S1,[M + H]+,Bruker Q-ToF (LCMS),P,,,222.06955942409053,"[(69.985626, 619.0), (70.004341, 270.0), (70.09906, 137.0), (70.148598, 324.0), (70.201805, 147.0), (70.282463, 100.0), (70.308472, 387.0), (70.372482, 204.0), (70.405403, 267.0), (70.511566, 268.0), (70.661026, 189.0), (70.817337, 161.0), (70.94915, 141.0), (71.026253, 432.0), (71.059456, 1126.0), (71.151939, 74.0), (71.479927, 249.0), (71.566299, 136.0), (71.632896, 49.0), (71.707664, 194.0), (71.901276, 200.0), (72.003189, 160.0), (72.080811, 208.0), (72.105545, 279.0), (72.364281, 179.0), (72.532494, 220.0), (72.54808, 77.0), (72.669853, 73.0), (72.787743, 144.0), (72.890648, 179.0), (72.930382, 139.0), (73.053123, 230.0), (73.120705, 130.0), (73.232262, 196.0), (73.295372, 292.0), (73.324234, 109.0), (73.352936, 45.0), (73.480865, 124.0), (73.558151, 212.0), (73.605171, 158.0), (73.809982, 178.0), (73.876289, 269.0), (74.003441, 174.0), (74.053146, 221.0), (74.144997, 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(313.957336, 108.0), (314.215973, 8574.0), (315.21402, 461.0), (315.86969, 208.0), (316.191345, 121.0), (316.283875, 94.0), (316.887085, 123.0), (318.710327, 218.0), (319.108307, 197.0), (319.197632, 317.0), (320.432495, 192.0), (320.875, 102.0), (321.159943, 588.0), (321.218842, 51440.0), (321.93512, 116.0), (322.222137, 9323.0), (323.220032, 383.0), (323.944702, 83.0), (324.194031, 141.0), (324.236267, 104.0), (325.237091, 194.0), (326.239349, 165.0), (327.208008, 265.0), (328.242676, 334.0), (330.219543, 544.0), (331.203735, 6954.0), (332.200867, 1155.0), (333.174652, 102.0), (333.216797, 1235.0), (334.226471, 295.0), (334.489197, 84.0), (335.21756, 111.0), (337.233429, 174.0), (339.260742, 235.0), (339.83783, 99.0), (341.20755, 112.0), (343.189728, 96.0), (343.224579, 289.0), (344.225922, 182.0), (346.575409, 122.0), (347.251495, 104.0), (348.606201, 161.0), (348.868134, 226.0), (348.97998, 174.0), (349.10614, 126.0), (349.13562, 600.0), (349.213898, 29441.0), (349.931335, 145.0), (350.011139, 132.0), (350.218353, 3321.0), (351.22049, 495.0), (351.970886, 105.0), (352.191376, 77.0), (353.234406, 570.0), (353.273315, 497.0), (354.212463, 145.0), (354.28653, 532.0), (354.4711, 107.0), (354.691742, 238.0), (355.131653, 156.0), (355.204803, 5416.0), (356.212372, 908.0), (356.351868, 146.0), (357.180298, 155.0), (358.483368, 226.0), (359.197449, 307.0), (361.238983, 128.0), (362.287262, 148.0), (364.623779, 121.0), (366.240173, 660.0), (366.347443, 101.0), (367.110809, 95.0), (367.24704, 287.0), (368.171844, 87.0), (368.968201, 128.0), (369.967651, 240.0), (371.01236, 123.0), (371.256653, 304.0), (371.468903, 98.0), (372.026581, 187.0), (372.119873, 580.0), (372.229706, 58699.0), (373.230774, 10752.0), (374.234436, 437.0), (374.635284, 130.0), (375.999329, 103.0), (377.210785, 359.0), (377.325195, 281.0), (378.140686, 211.0), (378.172455, 186.0), (378.384613, 77.0), (379.309601, 138.0), (380.676056, 125.0), (381.181458, 100.0), (381.237701, 495.0), (381.275269, 4656.0), (382.12851, 345.0), (382.215118, 404.0), (382.280182, 455.0), (382.326843, 223.0), (385.201202, 107.0), (385.428864, 74.0), (387.271484, 769.0), (389.282104, 202.0), (390.252472, 186.0), (393.243683, 244.0), (395.238647, 143.0), (398.276581, 427.0), (399.266937, 992.0), (399.584991, 116.0), (400.234558, 977.0), (405.388702, 187.0), (408.279022, 2186.0), (408.576263, 121.0), (409.281769, 486.0), (409.652313, 111.0), (410.028412, 160.0), (410.265656, 94.0), (410.306458, 163.0), (411.206146, 85.0), (411.259033, 102.0), (413.196777, 98.0), (414.181427, 167.0), (414.264618, 233.0), (415.272186, 290.0), (415.461365, 149.0), (416.211578, 168.0), (416.291046, 2229.0), (417.275269, 7539.0), (418.273071, 1091.0), (420.849274, 140.0), (422.322723, 125.0), (424.264313, 282.0), (424.467041, 100.0), (424.794556, 154.0), (425.810242, 199.0), (426.295319, 6045.0), (427.140106, 92.0), (427.295319, 816.0), (429.058899, 98.0), (429.08844, 188.0), (429.310669, 383.0), (430.799103, 161.0), (432.205933, 354.0), (432.286499, 2549.0), (433.237091, 195.0), (433.294891, 1595.0), (433.6297, 144.0), (434.302429, 4060.0), (435.304047, 308.0), (439.684113, 136.0), (442.069702, 226.0), (442.275482, 922.0), (443.252777, 1077.0), (443.812683, 155.0), (444.18454, 316.0), (444.288239, 21374.0), (444.380035, 94.0), (444.749969, 455.0), (445.114288, 111.0), (445.237244, 235.0), (445.287994, 4694.0), (446.300964, 368.0), (447.049744, 74.0), (447.243011, 120.0), (447.665802, 100.0), (454.033875, 206.0), (457.324371, 103.0), (457.424927, 125.0), (457.596588, 86.0), (458.721313, 111.0), (459.010498, 112.0), (459.082275, 150.0), (459.119751, 223.0), (459.225342, 159.0), (459.301178, 881.0), (459.558075, 208.0), (460.081055, 189.0), (460.191986, 1028.0), (460.283081, 85151.0), (460.604034, 142.0), (460.94519, 307.0), (461.130035, 255.0), (461.203339, 357.0), (461.284851, 13963.0), (461.470581, 210.0), (461.673309, 87.0), (462.062744, 77.0), (462.189331, 277.0), (462.297577, 13864.0), (462.600128, 283.0), (462.846619, 119.0), (463.102905, 88.0), (463.299225, 3788.0), (463.754181, 142.0), (464.102386, 84.0), (464.308502, 92.0), (466.129395, 173.0), (466.325653, 109.0), (468.980255, 106.0), (472.220764, 278.0), (472.279114, 456.0), (473.290161, 285.0), (478.165833, 130.0), (483.515045, 183.0), (483.604126, 162.0), (486.720306, 97.0), (488.679535, 123.0), (490.239502, 98.0), (490.288483, 646.0), (490.541779, 96.0), (491.273163, 181.0), (491.315552, 492.0), (492.306549, 155.0), (492.785431, 170.0), (499.348663, 176.0), (500.356812, 247.0), (501.345276, 183.0), (503.348419, 134.0), (509.351471, 182.0), (510.990295, 102.0), (511.381409, 120.0), (512.085999, 149.0), (512.283264, 182.0), (512.358459, 599.0), (513.827759, 149.0), (520.641602, 157.0), (527.136414, 191.0), (527.234497, 308.0), (527.340698, 288.0), (528.343262, 2014.0), (528.831543, 112.0), (529.36499, 1658.0), (530.307129, 144.0), (530.398132, 450.0), (531.392517, 116.0), (535.31366, 207.0), (535.504761, 140.0), (537.798096, 129.0), (539.291077, 313.0), (539.328186, 206.0), (542.319153, 123.0), (543.941772, 184.0), (545.101685, 159.0), (545.251038, 514.0), (545.373413, 27683.0), (545.507019, 395.0), (546.252991, 141.0), (546.37738, 9042.0), (546.512329, 184.0), (546.727234, 100.0), (546.852295, 144.0), (547.382202, 113.0), (549.579346, 90.0), (549.650757, 273.0), (554.044434, 229.0), (554.203003, 102.0), (555.361511, 6015.0), (555.4375, 207.0), (556.203552, 137.0), (556.292175, 216.0), (556.351074, 5180.0), (557.306458, 111.0), (557.3526, 1044.0), (559.758057, 101.0), (565.364685, 95.0), (568.370911, 126.0), (568.695923, 89.0), (570.329163, 149.0), (570.496399, 211.0), (570.91272, 129.0), (571.41217, 134.0), (571.457092, 102.0), (571.730591, 104.0), (572.473511, 85.0), (572.517456, 180.0), (572.716125, 178.0), (573.105164, 301.0), (573.1698, 1106.0), (573.225342, 1400.0), (573.367981, 193062.0), (573.491394, 283.0), (573.528137, 324.0), (573.99823, 84.0), (574.076721, 188.0), (574.21936, 264.0), (574.28772, 869.0), (574.370789, 46221.0), (574.554932, 265.0), (574.648926, 308.0), (574.711914, 108.0), (574.824097, 296.0), (574.977905, 85.0), (575.37085, 1439.0), (575.719788, 298.0), (575.905884, 100.0), (577.687073, 212.0), (578.155884, 155.0), (578.554565, 125.0), (578.959717, 136.0), (592.942444, 125.0), (621.089783, 122.0), (652.185059, 121.0), (843.556702, 126.0), (1119.360596, 97.0), (1142.295776, 393.0), (1260.31189, 127.0), (1421.400269, 132.0), (1649.941406, 324.0), (1759.805786, 135.0), (1785.108887, 359.0), (1785.299438, 223.0), (1848.427856, 198.0), (1849.425415, 144.0), (1851.657593, 110.0), (1964.698364, 201.0)]"
6377,CCMSLIB00001058429,3921,CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C,[M + H]+,Orbitrap (LCMS),P,,,383.1635193840905,"[(70.519974, 211115.484375), (76.021561, 467241.625), (76.039803, 1440823.5), (78.052528, 227657.765625), (79.054306, 497434.15625), (84.974403, 527273.5), (85.010826, 953968.5625), (85.370308, 229492.03125), (87.026657, 3251926.25), (90.037361, 5012627.5), (91.053871, 472584.25), (95.049278, 330009.75), (97.010254, 1260455.25), (103.054794, 251909.234375), (105.03688, 3827694.5), (105.069695, 2476160.5), (107.049522, 1606219.125), (107.086098, 1401225.125), (109.065094, 427044.46875), (111.080513, 256283.34375), (115.054092, 1444233.625), (116.061516, 499254.5625), (117.069008, 417185.15625), (121.064919, 315493.65625), (122.036041, 1077107.125), (123.043488, 1098327.75), (124.005882, 340049.21875), (125.006012, 9246141.0), (132.102112, 368320.6875), (133.065262, 3568286.0), (135.080933, 6310715.0), (136.588562, 243716.46875), (139.020523, 851831.5625), (139.057831, 1120818.25), (143.049011, 918521.375), (144.057129, 1645824.125), (146.072479, 1713728.5), (147.043457, 449387.5625), (147.080673, 262835.59375), (149.04274, 2760474.5), (149.05957, 5831998.0), (153.001221, 359565.03125), (153.03775, 2850964.25), (161.059479, 4702315.5), (162.068375, 18621148.0), (163.075043, 1044689.6875), (164.083267, 30362860.0), (165.09082, 1718545.625), (167.053558, 45093744.0), (177.035843, 14071124.0), (180.024704, 358936.9375), (180.068176, 4291939.5), (195.04718, 117796288.0), (204.50383, 237927.765625), (219.078827, 489785.40625), (222.111893, 339210.875), (252.069092, 20212606.0), (267.789062, 237880.375), (326.139862, 813233.875), (383.165649, 270474.21875)]"
6385,CCMSLIB00000078100,5987,C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,[M + H]+,Unknown (LCMS),P,,,239.103,"[(45.026814, 216.0), (45.428371, 152.0), (45.779175, 200.0), (45.892365, 224.0), (47.004654, 224.0), (49.898457, 172.0), (50.044785, 156.0), (51.124859, 144.0), (51.58556, 140.0), (53.385021, 140.0), (54.0868, 280.0), (54.158546, 160.0), (54.30072, 160.0), (54.554749, 244.0), (57.232983, 212.0), (58.669319, 184.0), (58.72879, 200.0), (58.947109, 172.0), (59.323624, 332.0), (60.348988, 192.0), (60.605927, 172.0), (62.283051, 200.0), (68.813683, 156.0), (68.962357, 192.0), (73.398293, 160.0), (75.292877, 148.0), (75.571182, 208.0), (76.179718, 212.0), (76.456177, 144.0), (76.78022, 148.0), (79.4132, 164.0), (85.004906, 204.0), (88.525375, 176.0), (89.129395, 144.0), (91.056496, 312.0), (94.836258, 152.0), (96.174469, 144.0), (97.09993, 176.0), (99.910858, 172.0), (101.216187, 140.0), (101.38446, 180.0), (104.148613, 164.0), (105.323906, 204.0), (107.256851, 224.0), (110.147438, 164.0), (111.890129, 140.0), (112.531067, 148.0), (112.712715, 180.0), (112.824738, 176.0), (114.908211, 208.0), (115.054382, 1544.0), (115.711815, 164.0), (116.057266, 140.0), (117.069878, 9060.0), (118.073677, 440.0), (119.08152, 184.0), (124.012741, 172.0), (132.248459, 172.0), (132.991104, 220.0), (135.074127, 160.0), (137.04982, 224.0), (144.97142, 164.0), (147.450256, 148.0), (155.541122, 148.0), (156.996643, 168.0), (160.954071, 160.0), (163.786942, 156.0), (163.998428, 192.0), (164.973541, 144.0), (166.036163, 152.0), (168.928741, 148.0), (178.00589, 204.0), (178.086685, 5016.0), (179.087997, 604.0), (180.096542, 176.0), (180.569626, 152.0), (186.104889, 180.0), (192.024231, 140.0), (197.051559, 216.0), (200.074921, 180.0), (212.030319, 156.0), (237.22702, 192.0), (239.01741, 140.0), (239.092911, 164.0), (239.223358, 140.0), (251.108948, 152.0), (254.946091, 172.0), (284.957794, 164.0), (348.241974, 176.0), (1254.634399, 188.0), (1462.702637, 236.0), (1514.442505, 188.0), (1546.256104, 156.0), (1573.706909, 144.0), (1604.084473, 200.0), (1635.710205, 196.0), (1638.480469, 164.0), (1653.855957, 184.0), (1668.002319, 172.0), (1695.967651, 160.0), (1724.768799, 216.0), (1747.200562, 140.0), (1769.994873, 164.0), (1810.983765, 196.0), (1828.882446, 184.0), (1837.557617, 200.0), (1859.283936, 164.0), (1860.730713, 200.0), (1864.763428, 176.0), (1871.395996, 164.0), (1873.144165, 176.0), (1880.801392, 180.0), (1894.264893, 224.0), (1894.377563, 224.0), (1900.342163, 248.0), (1902.199463, 172.0), (1910.942261, 180.0), (1923.002808, 160.0), (1927.439209, 200.0), (1935.293945, 164.0), (1940.314331, 192.0), (1972.932739, 156.0), (2002.624268, 188.0)]"
6401,CCMSLIB00000854224,6967,CCC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)CC)C)CC)C)C)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,779.4940041320906,"[(70.03627, 475.0), (70.071724, 173.0), (70.122322, 51.0), (70.16124, 258.0), (70.200424, 53.0), (70.249283, 224.0), (70.457237, 186.0), (70.538445, 132.0), (70.699234, 62.0), (70.841202, 284.0), (70.962761, 152.0), (70.984947, 130.0), (71.047958, 14842.0), (71.146141, 22.0), (71.220772, 118.0), (71.31691, 112.0), (71.74044, 44.0), (71.781258, 36.0), (71.83094, 121.0), (71.856926, 157.0), (71.962646, 39.0), (72.029327, 172.0), (72.050552, 764.0), (72.120499, 186.0), (72.207878, 67.0), (72.269119, 271.0), (72.456909, 83.0), (72.477631, 40.0), (72.526215, 134.0), (72.542374, 37.0), (72.830986, 80.0), (73.026894, 266.0), (73.15731, 173.0), (73.204308, 172.0), (73.22406, 136.0), (73.782478, 89.0), (73.87838, 84.0), (74.016815, 176.0), (74.0439, 31.0), (74.180031, 126.0), (74.795647, 156.0), (74.817215, 223.0), (74.90493, 120.0), (75.042542, 5059.0), (75.134995, 95.0), (75.206047, 263.0), (75.291382, 35.0), (75.329544, 141.0), (75.465164, 207.0), (75.795998, 226.0), (75.959015, 215.0), (76.001556, 291.0), (76.048233, 457.0), (76.677048, 255.0), (76.710922, 227.0), (76.763779, 234.0), (76.945984, 121.0), (76.970215, 231.0), (77.037865, 699.0), (77.071587, 361.0), (77.173073, 326.0), (77.49025, 191.0), (77.582855, 128.0), (77.677437, 212.0), (77.766907, 113.0), (77.844711, 291.0), (78.093369, 164.0), (78.174812, 184.0), (78.218956, 136.0), (78.232826, 226.0), (78.254669, 225.0), (78.312294, 235.0), (78.619827, 213.0), (78.743607, 74.0), (78.961723, 45.0), (78.982674, 187.0), (79.05304, 23974.0), (79.115509, 271.0), (79.236526, 23.0), (79.47036, 70.0), (79.570175, 183.0), (79.595016, 45.0), (79.683853, 109.0), (79.702225, 205.0), (79.778442, 119.0), (79.796883, 125.0), (80.056961, 713.0), (80.135094, 130.0), (80.16349, 311.0), (80.248672, 275.0), (80.287384, 354.0), (80.358932, 130.0), 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424.0), (1792.87085, 210.0), (1795.440063, 176.0), (1797.440308, 282.0), (1797.682739, 220.0), (1797.778442, 121.0), (1798.728882, 91.0), (1798.893555, 76.0), (1799.259766, 143.0), (1800.10083, 120.0), (1800.745483, 155.0), (1803.614746, 112.0), (1807.552246, 84.0), (1807.851807, 136.0), (1809.792358, 291.0), (1810.26062, 199.0), (1811.101074, 222.0), (1814.50769, 162.0), (1818.220337, 223.0), (1822.692505, 173.0), (1828.42627, 173.0), (1834.923706, 235.0), (1835.570679, 228.0), (1838.189697, 110.0), (1844.51062, 164.0), (1848.200439, 133.0), (1852.793579, 44.0), (1853.7052, 120.0), (1857.580688, 102.0), (1857.749634, 155.0), (1858.583984, 128.0), (1860.536255, 289.0), (1866.880493, 139.0), (1867.021729, 51.0), (1867.195801, 213.0), (1867.474976, 244.0), (1868.607666, 56.0), (1875.37439, 160.0), (1875.659424, 189.0), (1878.141724, 224.0), (1879.465698, 92.0), (1880.653076, 143.0), (1882.166992, 204.0), (1884.256104, 187.0), (1889.43396, 169.0), (1894.048706, 252.0), (1895.180542, 153.0), (1895.995605, 55.0), (1896.852173, 44.0), (1897.468384, 160.0), (1898.477783, 199.0), (1899.862061, 219.0), (1900.238525, 138.0), (1902.810059, 184.0), (1903.111328, 131.0), (1903.241455, 262.0), (1903.754028, 187.0), (1904.470337, 285.0), (1905.104492, 129.0), (1905.866943, 178.0), (1907.100586, 166.0), (1908.075928, 32.0), (1908.922119, 238.0), (1910.317017, 147.0), (1912.978882, 215.0), (1913.211426, 109.0), (1913.362915, 61.0), (1915.294434, 184.0), (1918.436035, 130.0), (1920.127563, 97.0), (1921.283813, 73.0), (1921.504761, 218.0), (1922.169434, 53.0), (1926.600952, 208.0), (1927.872437, 318.0), (1929.047119, 95.0), (1929.463623, 104.0), (1932.401245, 216.0), (1933.934204, 157.0), (1934.923462, 561.0), (1937.519043, 188.0), (1938.359619, 56.0), (1939.459351, 202.0), (1940.470459, 198.0), (1941.238159, 220.0), (1941.404541, 285.0), (1941.730957, 88.0), (1944.064941, 136.0), (1944.545776, 269.0), (1950.871216, 64.0), (1952.668091, 172.0), (1953.854126, 198.0), (1955.308105, 183.0), (1956.717163, 327.0), (1958.262451, 185.0), (1962.045044, 272.0), (1962.286865, 114.0), (1964.566895, 172.0), (1970.026489, 125.0), (1970.438232, 61.0), (1971.317139, 77.0), (1973.777222, 208.0), (1974.648315, 142.0), (1980.016235, 155.0), (1984.582031, 113.0), (1989.836914, 165.0), (1996.131104, 288.0), (1996.387695, 119.0), (1998.778809, 316.0), (1998.861694, 217.0), (2002.697144, 158.0), (2002.75354, 158.0), (2002.924927, 33.0)]"
6415,CCMSLIB00000578070,6978,C1=CC(=CC=C1O)OC2=C(C=C(C=C2I)CC(C(=O)O)N)I,[M + H]+,Orbitrap (LCMS),P,,,525.9006803480905,"[(55.68137, 484.650879), (59.061069, 964.172424), (60.129459, 575.237122), (61.510532, 487.60672), (62.093948, 439.824615), (71.535042, 1130.436279), (71.537148, 4422.183105), (72.044884, 640.793335), (73.706367, 561.497742), (75.236259, 491.245697), (81.03389, 525.36084), (85.506439, 543.527527), (86.060349, 2210.056885), (87.092026, 820.532776), (89.060013, 2143.085938), (94.038925, 555.361511), (94.041687, 15303.208008), (97.030106, 521.44574), (97.159454, 518.57074), (97.794052, 619.997681), (99.787971, 501.046783), (100.075928, 603.941101), (102.289482, 3538.010498), (104.049522, 1227.784058), (105.033592, 487.313721), (105.057365, 644.592834), (107.049294, 2327.288574), (108.056953, 817.639221), (109.028542, 7369.133789), (111.043915, 532.507812), (112.075539, 716.75647), (113.107231, 2130.770996), (113.170265, 539.377258), (117.054123, 726.283081), (117.057381, 11892.138672), (118.065315, 6217.456055), (118.32634, 685.792664), (128.822083, 512.728088), (131.049042, 562.580933), (131.514847, 526.234314), (132.044037, 3092.782715), (139.086029, 725.673096), (141.069824, 688.583557), (141.101578, 2506.463867), (153.069092, 1033.164673), (155.085007, 922.347839), (157.064453, 2294.051025), (161.022903, 4004.81543), (161.07814, 563.230896), (165.069672, 4132.244629), (170.071884, 693.689453), (171.079834, 3001.927246), (172.35405, 547.998657), (180.080276, 660.920837), (181.064438, 24174.617188), (182.072464, 1022.777283), (182.839905, 515.706848), (183.079895, 2765.341064), (184.051544, 6684.88623), (185.059402, 20607.964844), (193.064606, 1106.236694), (195.054749, 1151.702148), (197.059448, 15421.760742), (198.066971, 2835.537598), (198.091019, 7346.69043), (199.074997, 51467.089844), (202.089066, 876.396545), (208.075027, 2207.810547), (209.059341, 18286.603516), (209.069885, 765.995789), (209.080994, 523.389893), (209.295975, 642.771484), (210.067169, 14455.163086), (211.07518, 4716.334961), (213.05426, 4893.502441), (213.874023, 602.310608), (216.9505, 7408.490723), (217.921616, 1274.333008), (222.466446, 613.94281), (224.070053, 3180.039062), (225.054016, 4904.395508), (225.078033, 11311.805664), (226.085861, 37495.75), (227.069534, 4040.843994), (231.937469, 1878.084961), (232.945343, 16974.576172), (237.054138, 19250.246094), (242.953857, 1009.217957), (243.93718, 1013.161377), (243.961319, 4070.349854), (244.969406, 2512.893066), (245.91684, 4318.324219), (246.948059, 747.739685), (252.400879, 577.206238), (255.06485, 9054.235352), (259.932556, 3036.187012), (259.95636, 5525.764648), (261.179474, 619.338623), (263.92627, 656.090027), (270.491302, 996.055725), (270.503845, 592.490601), (281.152039, 1001.49762), (284.705017, 559.646423), (287.927277, 20072.326172), (288.934204, 2430.681641), (307.16806, 1099.12854), (307.968842, 1046.795776), (311.963867, 21855.277344), (319.353821, 605.481628), (322.955933, 4791.914551), (324.97168, 80459.882812), (325.979431, 40378.757812), (330.846649, 667.222412), (335.963745, 10542.410156), (335.986572, 2552.577393), (336.971649, 19998.382812), (337.979858, 2537.059814), (338.949951, 705.790039), (339.958557, 24337.910156), (344.82608, 3660.811279), (346.280365, 515.743347), (351.982361, 13948.294922), (352.990265, 281667.625), (353.974915, 3692.984131), (358.842041, 9738.369141), (363.958893, 3120.359131), (364.966522, 2101.544922), (370.86499, 1164.979492), (371.872589, 2029.081665), (372.821289, 14047.479492), (373.827759, 855.092468), (380.96048, 3711.303223), (381.968964, 61715.390625), (385.852051, 2727.574219), (386.83667, 3861.928955), (412.200897, 653.975525), (414.831818, 858.180237), (447.346649, 737.031738), (466.14798, 594.014954), (466.86261, 36435.71875), (479.894196, 262649.5625), (489.211975, 1221.514038), (490.245605, 756.76001), (507.296631, 850.952576), (507.332214, 916.404724), (508.255707, 696.531616), (508.767731, 564.017029), (508.872314, 633.627075), (520.920898, 1203.770264), (526.227295, 2440.891602), (527.755493, 580.244812)]"
6425,CCMSLIB00000847981,6983,CC(C)(CCC1=C2C(=C(C=C1)O)C(=O)C3=C(C4=C(C=C3O2)OC5C4(C=CO5)O)OC)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,427.1387441160905,"[(75.289551, 208.0), (76.106033, 206.0), (76.159172, 89.0), (76.743233, 158.0), (79.053566, 212.0), (79.360329, 236.0), (80.452057, 206.0), (81.18071, 268.0), (81.974815, 218.0), (82.155548, 291.0), (82.296974, 127.0), (82.411034, 260.0), (82.961159, 193.0), (84.000511, 266.0), (84.720154, 224.0), (85.218903, 113.0), (87.029549, 187.0), (87.648048, 124.0), (89.68428, 170.0), (89.793114, 249.0), (90.081093, 145.0), (90.44812, 205.0), (91.056252, 795.0), (91.781456, 125.0), (92.65258, 271.0), (92.989784, 216.0), (93.033157, 587.0), (95.026695, 231.0), (95.078705, 213.0), (95.118111, 158.0), (95.617485, 143.0), (96.798309, 180.0), (97.68737, 238.0), (98.317421, 118.0), (98.858536, 120.0), (100.683784, 139.0), (101.067459, 275.0), (103.052986, 459.0), (103.088676, 208.0), (104.069534, 258.0), (105.032463, 245.0), (105.070518, 466.0), (105.556938, 169.0), (105.878189, 143.0), (106.044479, 175.0), (106.075134, 177.0), (106.954231, 85.0), (107.012474, 153.0), (107.047997, 521.0), (107.844315, 284.0), (108.088531, 151.0), (109.028046, 181.0), (109.178009, 108.0), (110.924942, 176.0), (111.081436, 189.0), (111.280411, 189.0), (112.640388, 240.0), (115.815361, 75.0), (116.394569, 270.0), (116.510841, 222.0), (117.071297, 122.0), (117.75412, 112.0), (117.986282, 167.0), (119.050789, 1310.0), (119.796814, 267.0), (120.021637, 150.0), (120.046783, 220.0), (121.030251, 1128.0), (121.065735, 866.0), (121.441261, 219.0), (121.557281, 268.0), (122.183144, 73.0), (122.560371, 170.0), (123.006523, 178.0), (123.040909, 434.0), (123.112183, 232.0), (125.022423, 866.0), (127.311836, 143.0), (128.059143, 156.0), (129.033539, 310.0), (129.071655, 376.0), (129.992111, 349.0), (131.048767, 2300.0), (131.084335, 288.0), (132.054123, 682.0), (133.029297, 220.0), (133.056152, 147.0), (133.974976, 304.0), (134.040634, 711.0), (134.067184, 112.0), (134.479843, 252.0), (135.041367, 329.0), (135.075348, 178.0), (135.879089, 241.0), (136.056595, 185.0), (136.957718, 230.0), (137.023026, 250.0), (137.098434, 169.0), (139.041977, 327.0), (140.0867, 240.0), (141.068085, 67.0), (141.515732, 259.0), (143.046463, 157.0), (144.058258, 109.0), (144.235672, 209.0), (144.634201, 226.0), (145.028152, 348.0), (145.066879, 446.0), (145.356049, 329.0), (146.071518, 157.0), (146.337357, 110.0), (146.69809, 110.0), (147.045242, 198.0), (147.077057, 193.0), (147.965225, 229.0), (148.047668, 112.0), (148.968307, 261.0), (149.023788, 4392.0), (149.06102, 978.0), (150.025726, 180.0), (150.061722, 289.0), (150.495789, 172.0), (150.748825, 207.0), (151.036224, 453.0), (152.060318, 513.0), (153.017227, 387.0), (153.069244, 127.0), (155.060074, 370.0), (155.08931, 293.0), (155.233307, 162.0), (157.02562, 820.0), (157.062378, 1106.0), (157.882584, 69.0), (158.036102, 392.0), (158.073181, 131.0), (158.196533, 251.0), (159.043579, 1281.0), (159.086182, 258.0), (159.322845, 156.0), (160.051376, 365.0), (160.087433, 61.0), (161.02626, 334.0), (161.057098, 471.0), (161.096695, 434.0), (161.601334, 182.0), (162.195724, 98.0), (163.040878, 832.0), (164.040512, 240.0), (165.052094, 140.0), (165.078339, 637.0), (165.701538, 237.0), (166.071625, 590.0), (166.622559, 118.0), (166.750549, 165.0), (167.033569, 2924.0), (167.087509, 473.0), (167.166397, 89.0), (167.257767, 130.0), (167.418243, 261.0), (167.478516, 119.0), (168.704666, 182.0), (169.024597, 128.0), (169.063614, 659.0), (169.106781, 147.0), (169.278839, 252.0), (170.22728, 155.0), (170.537827, 147.0), (171.045929, 664.0), (171.071899, 171.0), (172.030243, 125.0), (172.047577, 184.0), (172.899078, 126.0), (173.026291, 637.0), (173.059021, 977.0), (174.032928, 128.0), (174.062027, 181.0), (174.134338, 109.0), (174.480759, 341.0), (175.041458, 4431.0), (175.076447, 383.0), (176.007187, 165.0), (176.05246, 125.0), (176.477005, 229.0), (177.019821, 214.0), (177.053528, 4248.0), (177.246872, 401.0), (178.075378, 775.0), (179.028503, 248.0), (179.084763, 146.0), (179.723038, 223.0), (180.094772, 393.0), (180.36644, 149.0), (181.068146, 201.0), (181.302963, 222.0), (181.455185, 339.0), (182.087128, 231.0), (182.747421, 162.0), (182.928177, 89.0), (183.07991, 1052.0), (183.888519, 177.0), (184.051132, 145.0), (184.530365, 70.0), (184.818008, 110.0), (185.056671, 196.0), (185.205429, 346.0), (185.330353, 87.0), (185.723343, 194.0), (186.029434, 425.0), (186.22879, 311.0), (187.037994, 934.0), (188.044312, 214.0), (189.028717, 225.0), (189.070923, 319.0), (190.031769, 264.0), (190.05986, 562.0), (190.38237, 120.0), (191.004883, 96.0), (191.032654, 3249.0), (191.064468, 255.0), (191.08815, 268.0), (192.599716, 164.0), (193.054001, 548.0), (193.100159, 196.0), (193.640106, 174.0), (194.041885, 225.0), (194.362839, 166.0), (194.542068, 202.0), (194.825104, 219.0), (195.048218, 201.0), (195.080566, 543.0), (195.14061, 240.0), (195.985031, 243.0), (196.085785, 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(1493.50647, 164.0), (1494.060303, 160.0), (1494.752686, 64.0), (1494.921997, 176.0), (1496.723267, 272.0), (1497.377808, 124.0), (1497.855347, 180.0), (1498.206177, 216.0), (1498.571777, 172.0), (1499.404053, 144.0), (1499.558105, 124.0), (1500.490845, 144.0), (1501.662964, 224.0), (1502.503784, 220.0), (1502.727539, 88.0), (1503.036133, 136.0), (1503.252197, 180.0), (1503.676636, 200.0), (1503.923584, 208.0), (1504.286377, 44.0), (1504.355835, 156.0), (1504.946655, 136.0)]"
6531,CCMSLIB00000852201,7057,CC1=CC(=CC2=C1OC(CC2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C(=O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,427.2842861480905,"[(70.161484, 85.0), (70.888985, 145.0), (75.042145, 262.0), (79.0522, 220.0), (81.070023, 1798.0), (82.072121, 128.0), (83.003555, 208.0), (83.084435, 405.0), (83.149841, 116.0), (86.124954, 124.0), (91.051979, 1491.0), (92.056259, 331.0), (93.069916, 1652.0), (94.073868, 199.0), (94.748085, 59.0), (95.049919, 308.0), (95.085411, 1811.0), (96.053947, 158.0), (97.01757, 147.0), (97.065437, 176.0), (97.098457, 149.0), (99.043564, 136.0), (101.262001, 265.0), (105.045914, 342.0), (105.071281, 802.0), (107.084038, 1559.0), (107.199974, 74.0), (109.018707, 179.0), (109.065948, 2267.0), (109.102654, 1747.0), (109.153503, 91.0), (111.044144, 125.0), (111.080528, 170.0), (112.256943, 74.0), (113.059898, 153.0), (116.066345, 108.0), (117.072945, 147.0), (119.085793, 1309.0), (119.120529, 92.0), (121.042709, 145.0), (121.065269, 2606.0), (121.102135, 1490.0), (123.041359, 114.0), (123.077827, 359.0), (123.115601, 223.0), (124.119522, 110.0), (124.13678, 266.0), (124.634369, 149.0), (125.10379, 178.0), (129.935669, 84.0), (131.07843, 358.0), (132.058487, 111.0), (133.078583, 88.0), (133.101242, 816.0), (134.110443, 151.0), (134.954056, 132.0), (134.975189, 77.0), (135.080582, 884.0), (135.117538, 1947.0), (136.124207, 98.0), (137.060349, 17694.0), (137.093796, 273.0), (137.134918, 422.0), (138.063782, 1870.0), (138.093384, 182.0), (139.072327, 519.0), (142.081909, 139.0), (143.083618, 234.0), (145.068558, 112.0), (145.099609, 745.0), (146.1091, 121.0), (147.039078, 124.0), (147.078857, 86.0), (147.11969, 579.0), (148.04306, 191.0), (148.092102, 103.0), (148.582535, 78.0), (149.067642, 208.0), (149.09581, 2029.0), (149.133392, 623.0), (150.072403, 122.0), (150.101471, 118.0), (151.076996, 1066.0), (151.1129, 201.0), (152.080231, 106.0), (153.059631, 149.0), (153.093124, 232.0), (154.078186, 134.0), (155.064255, 335.0), (156.092529, 166.0), (157.103226, 157.0), (158.075546, 122.0), (158.511063, 84.0), (159.046097, 146.0), (159.080582, 518.0), (159.118881, 514.0), (161.060974, 744.0), (161.130966, 1523.0), (162.02684, 118.0), (162.069534, 779.0), (162.104721, 83.0), (162.13829, 135.0), (162.844193, 82.0), (163.076935, 4126.0), (163.116409, 360.0), (163.152847, 117.0), (164.08139, 394.0), (165.054916, 99.0), (165.093842, 316.0), (165.256302, 98.0), (168.054291, 157.0), (170.10672, 83.0), (171.087921, 145.0), (171.115356, 297.0), (172.591278, 142.0), (173.094894, 258.0), (173.128387, 314.0), (174.07608, 150.0), (175.077682, 1332.0), (175.116638, 209.0), (175.146561, 225.0), (176.084167, 463.0), (177.091812, 10106.0), (178.098938, 605.0), (178.248566, 83.0), (178.331772, 98.0), (179.077347, 96.0), (179.214081, 107.0), (182.105194, 81.0), (185.09166, 214.0), (187.147186, 275.0), (188.085876, 295.0), (189.093597, 755.0), (190.101257, 97.0), (191.07608, 152.0), (191.107178, 7145.0), (191.171555, 142.0), (192.110413, 93.0), (193.077393, 124.0), (193.162735, 126.0), (197.102341, 220.0), (197.134155, 149.0), (198.140854, 149.0), (199.150406, 282.0), (200.086685, 138.0), (201.08429, 350.0), (201.132324, 186.0), (201.16124, 236.0), (203.072418, 103.0), (203.106445, 366.0), (204.11026, 148.0), (204.179153, 105.0), (205.079483, 99.0), (205.121658, 349.0), (206.124313, 214.0), (208.138824, 82.0), (213.091202, 59.0), (213.165115, 133.0), (214.098801, 71.0), (214.162811, 132.0), (215.114365, 133.0), (215.178009, 152.0), (216.113602, 203.0), (217.070862, 117.0), (217.103043, 218.0), (217.127853, 556.0), (217.193283, 90.0), (228.119751, 107.0), (229.085342, 83.0), (229.119415, 318.0), (231.120987, 244.0), (231.145248, 560.0), (232.151138, 271.0), (233.16011, 79.0), (235.110825, 161.0), (235.170639, 652.0), (239.075089, 189.0), (240.124802, 211.0), (241.125198, 293.0), (242.131577, 309.0), (243.209656, 138.0), (244.138474, 383.0), (245.122284, 154.0), (249.157135, 171.0), (252.11618, 133.0), (253.125046, 138.0), (255.146606, 392.0), (255.212891, 171.0), (256.146332, 204.0), (257.150391, 262.0), (259.211761, 68.0), (262.192688, 82.0), (267.121796, 136.0), (267.178497, 142.0), (271.172852, 251.0), (273.186859, 186.0), (273.221497, 125.0), (274.190186, 74.0), (274.231812, 88.0), (281.156738, 82.0), (283.174316, 100.0), (285.187317, 278.0), (286.204529, 311.0), (289.228119, 126.0), (303.229095, 282.0), (304.082031, 202.0), (305.17453, 84.0), (309.143829, 151.0), (313.217865, 264.0), (314.225342, 66.0), (325.664459, 76.0), (341.216736, 127.0), (347.22287, 81.0), (348.818451, 100.0), (353.205994, 129.0), (353.241455, 192.0), (360.187958, 100.0), (381.27597, 359.0), (382.285095, 220.0), (391.246185, 310.0), (391.264557, 276.0), (393.23233, 90.0), (405.261841, 96.0), (409.239899, 209.0), (409.281525, 698.0), (410.277863, 460.0), (411.251434, 105.0), (427.172943, 126.0), (427.276886, 359.0), (428.281494, 98.0), (431.134583, 87.0), (1769.063721, 184.0), (1771.900269, 270.0), (1920.924683, 193.0)]"
6552,CCMSLIB00003137822,2304,CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O,[M + H]+,Q-ToF (LCMS),P,,,611.1606613320905,"[(71.049278, 3068.0), (72.371689, 196.0), (73.028282, 402.0), (75.045082, 159.0), (77.435738, 151.0), (81.031906, 549.0), (81.058067, 195.0), (84.052483, 131.0), (84.409859, 169.0), (85.002556, 221.0), (85.028282, 8844.0), (85.257301, 88.0), (86.031677, 679.0), (88.050171, 179.0), (91.057228, 221.0), (97.027969, 478.0), (97.195694, 348.0), (99.042885, 239.0), (101.617905, 347.0), (106.763275, 294.0), (109.028534, 758.0), (111.044273, 260.0), (112.050873, 233.0), (116.095024, 213.0), (117.085785, 158.0), (121.027321, 916.0), (125.524544, 162.0), (127.036697, 1055.0), (128.04454, 211.0), (129.054352, 2066.0), (135.045197, 208.0), (137.001801, 213.0), (137.024445, 839.0), (145.050705, 1796.0), (147.064041, 1112.0), (149.025375, 382.0), (149.536606, 224.0), (152.996689, 170.0), (153.019684, 503.0), (163.039032, 95.0), (163.063782, 169.0), (165.018997, 1235.0), (165.051224, 108.0), (166.022873, 149.0), (166.841858, 108.0), (169.05513, 137.0), (177.016418, 294.0), (181.049286, 144.0), (183.00795, 158.0), (183.030792, 134.0), (187.416855, 218.0), (190.078644, 110.0), (192.950287, 210.0), (193.005707, 104.0), (194.970383, 105.0), (201.053787, 336.0), (202.062744, 249.0), (205.054413, 240.0), (206.055923, 203.0), (209.742722, 125.0), (210.941574, 141.0), (216.065231, 149.0), (221.072327, 218.0), (223.182968, 287.0), (229.019363, 204.0), (229.050751, 1604.0), (231.046814, 170.0), (233.045792, 156.0), (247.000641, 116.0), (247.062103, 414.0), (248.060593, 175.0), (252.657913, 296.0), (257.045685, 615.0), (258.05542, 221.0), (262.515442, 332.0), (274.04718, 697.0), (275.036987, 201.0), (275.067352, 259.0), (278.171143, 286.0), (283.296204, 283.0), (284.983215, 92.0), (285.031982, 638.0), (286.009308, 110.0), (286.043549, 101.0), (287.062073, 144.0), (288.509949, 186.0), (295.371796, 214.0), (299.105011, 104.0), (301.101685, 174.0), (302.025726, 105.0), (302.249329, 95.0), (302.494507, 102.0), (302.628876, 280.0), (302.684845, 212.0), (302.845978, 161.0), (302.925812, 196.0), (303.049561, 212983.0), (303.151398, 338.0), (303.555695, 109.0), (303.935791, 209.0), (304.05365, 27899.0), (304.215851, 267.0), (304.865997, 92.0), (305.053192, 1833.0), (305.720917, 85.0), (306.022522, 110.0), (306.060883, 286.0), (306.172363, 109.0), (306.203247, 170.0), (306.398712, 87.0), (307.215668, 96.0), (308.387024, 112.0), (326.603851, 103.0), (328.045227, 192.0), (346.065491, 288.0), (356.074677, 144.0), (369.066925, 185.0), (378.996948, 176.0), (433.145172, 161.0), (465.048615, 440.0), (465.100281, 3860.0), (466.109406, 1077.0), (511.916473, 160.0), (520.451172, 105.0), (521.080505, 100.0), (535.523193, 89.0), (565.284912, 126.0), (611.243591, 177.0), (874.445007, 108.0)]"
6613,CCMSLIB00000080060,7108,COC1=CC=CC=C1NC(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3,[M + H]+,Unknown (LCMS),P,,,340.1655679840905,"[(95.058159, 188.0), (95.084839, 168.0), (95.112007, 136.0), (95.209084, 180.0), (95.347023, 124.0), (95.405334, 196.0), (95.448112, 132.0), (95.592056, 188.0), (95.736115, 152.0), (95.784805, 164.0), (95.856895, 108.0), (96.045265, 344.0), (96.085022, 124.0), (96.098679, 156.0), (96.213829, 152.0), (96.336868, 40.0), (96.370079, 116.0), (96.405251, 84.0), (96.784744, 52.0), (96.978691, 192.0), (97.02182, 56.0), (97.047302, 168.0), (97.3004, 184.0), (97.351456, 188.0), (97.490936, 148.0), (98.014381, 172.0), (98.069557, 196.0), (98.168137, 180.0), (98.197716, 156.0), (98.381233, 200.0), (98.472061, 172.0), (98.566887, 172.0), (98.594437, 196.0), (98.649467, 128.0), (98.681473, 144.0), (99.033783, 232.0), (99.162567, 284.0), (99.317223, 32.0), (99.368797, 104.0), (99.499786, 172.0), (99.595108, 100.0), (99.618942, 176.0), (99.636826, 208.0), (99.917152, 204.0), (99.992767, 172.0), (100.026604, 164.0), (100.148064, 144.0), (100.237717, 176.0), (100.389221, 172.0), (100.405174, 216.0), (100.488953, 168.0), (100.784462, 160.0), (101.164459, 48.0), (101.396812, 404.0), (101.487022, 184.0), (101.535149, 136.0), (101.555206, 64.0), (101.633446, 208.0), (101.773949, 152.0), (101.952728, 148.0), (102.181961, 124.0), (102.196045, 124.0), (102.242325, 184.0), (102.328888, 176.0), (102.512184, 168.0), (102.639175, 196.0), (102.663376, 124.0), (102.951965, 120.0), (103.054588, 248.0), (103.129753, 172.0), (103.236908, 176.0), (103.271294, 212.0), (103.332382, 100.0), (103.461502, 152.0), (103.609344, 192.0), (103.627579, 148.0), (103.641762, 116.0), (103.692421, 204.0), (103.769455, 132.0), (103.836372, 220.0), (104.050148, 160.0), (104.077866, 220.0), (104.102234, 56.0), (104.13269, 32.0), (104.224113, 48.0), (104.258659, 144.0), (104.356232, 228.0), (104.394867, 168.0), (104.614609, 232.0), (105.064285, 372.0), (105.165771, 144.0), (105.246635, 152.0), (105.336502, 152.0), (105.436615, 116.0), (105.538826, 148.0), (105.722931, 204.0), (105.776146, 220.0), (105.913338, 64.0), (105.93792, 160.0), (105.9748, 104.0), (106.028076, 184.0), (106.063782, 1116.0), (106.110069, 32.0), (106.126472, 172.0), (106.214661, 220.0), (106.69725, 176.0), (106.904999, 92.0), (106.99556, 144.0), (107.046104, 344.0), (107.071182, 320.0), (107.074844, 232.0), (107.137665, 180.0), (107.162392, 328.0), (107.203133, 248.0), (107.42215, 188.0), (107.479919, 140.0), (107.558861, 128.0), (107.599632, 108.0), (107.661583, 140.0), (107.725365, 168.0), (107.857857, 116.0), (107.915749, 120.0), (107.944984, 172.0), (107.961235, 152.0), (107.981918, 216.0), (108.045517, 1084.0), (108.087425, 152.0), (108.126747, 176.0), (108.460213, 136.0), (108.686264, 148.0), (108.715538, 188.0), (108.746445, 228.0), (108.856476, 184.0), (108.885551, 152.0), (109.006042, 80.0), (109.051071, 1140.0), (109.070473, 164.0), (109.112053, 128.0), (109.176514, 40.0), (109.326294, 148.0), (109.647018, 156.0), (109.668129, 156.0), (109.711632, 192.0), (109.907684, 92.0), (110.035004, 192.0), (110.058411, 512.0), (110.327492, 200.0), (110.463249, 144.0), (110.733437, 160.0), (110.848976, 108.0), (110.896866, 164.0), (111.018463, 208.0), (111.715797, 248.0), (112.01683, 148.0), (112.056854, 64.0), (112.109535, 136.0), (112.4533, 160.0), (112.487076, 164.0), (112.508186, 184.0), (112.683876, 128.0), (112.854683, 148.0), (112.913895, 136.0), (113.180534, 164.0), (113.322441, 56.0), (113.549263, 28.0), (113.606537, 200.0), (113.761452, 192.0), (113.778435, 168.0), (113.846382, 164.0), (113.971718, 108.0), (114.125237, 248.0), (114.429008, 176.0), (114.567444, 120.0), (114.729408, 204.0), (114.818962, 128.0), (114.893623, 180.0), (115.002449, 136.0), (115.051094, 276.0), (115.085709, 184.0), (115.117737, 72.0), (115.188217, 140.0), (115.342072, 100.0), (115.391243, 180.0), (115.436142, 148.0), (115.71431, 204.0), (115.817101, 176.0), (116.049629, 508.0), (116.252327, 60.0), (116.289574, 236.0), (116.378975, 224.0), (116.929291, 112.0), (116.952026, 200.0), (117.057518, 1232.0), (117.178596, 196.0), (117.263123, 92.0), (117.36013, 132.0), (117.67141, 152.0), (117.752884, 156.0), (117.804726, 48.0), (117.828491, 48.0), (118.063431, 1552.0), (118.200386, 160.0), (118.367065, 100.0), (118.393051, 248.0), (118.527557, 132.0), (118.557693, 120.0), (118.593605, 176.0), (118.598007, 100.0), (118.607422, 136.0), (118.859123, 44.0), (119.066582, 156.0), (119.088249, 160.0), (119.340462, 200.0), (119.598038, 140.0), (119.833916, 216.0), (119.894241, 248.0), (120.043015, 328.0), (120.078529, 372.0), (120.446251, 184.0), (120.520531, 208.0), (120.566414, 132.0), (120.70414, 268.0), (121.048805, 152.0), (121.087112, 216.0), (121.468498, 120.0), (121.488243, 352.0), (121.59137, 132.0), (121.692345, 236.0), (121.758224, 228.0), (121.82412, 244.0), (121.848289, 268.0), (121.885643, 132.0), (122.059029, 1120.0), (122.129669, 152.0), (122.153061, 132.0), (122.512688, 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(1227.190063, 204.0), (1234.116211, 216.0), (1235.955688, 188.0), (1242.969604, 208.0), (1246.628052, 168.0), (1249.264648, 156.0), (1253.81311, 44.0), (1254.073975, 164.0), (1262.588379, 176.0), (1266.884644, 196.0), (1269.50708, 128.0), (1272.480103, 120.0), (1274.269897, 152.0), (1274.475952, 160.0), (1274.817017, 128.0), (1275.342896, 208.0), (1280.843018, 140.0), (1290.505615, 88.0), (1292.064697, 192.0), (1297.278076, 140.0), (1297.622192, 180.0), (1297.930542, 168.0), (1301.712036, 212.0), (1306.354858, 208.0), (1308.045898, 204.0), (1310.335938, 180.0), (1311.438477, 112.0), (1312.101685, 188.0), (1313.421265, 232.0), (1313.587158, 140.0), (1313.904541, 156.0), (1314.965332, 48.0), (1318.944946, 124.0), (1323.227539, 148.0), (1324.501953, 188.0), (1324.914917, 36.0), (1327.125366, 248.0), (1328.169678, 156.0), (1329.62793, 188.0), (1329.867432, 216.0), (1331.573608, 168.0), (1332.002197, 136.0), (1332.968384, 180.0), (1336.327637, 36.0), (1337.601196, 212.0), (1337.943359, 160.0), (1338.65686, 92.0), (1339.625488, 20.0), (1339.800293, 196.0), (1340.179199, 160.0), (1343.489136, 140.0), (1346.058228, 152.0), (1347.000366, 148.0), (1348.176636, 112.0), (1348.249634, 128.0), (1348.673584, 300.0), (1351.145142, 200.0), (1353.890015, 156.0), (1356.710938, 116.0), (1357.605469, 272.0), (1357.840088, 176.0), (1358.933105, 164.0), (1360.415527, 160.0), (1361.546265, 52.0), (1371.146851, 140.0), (1372.046143, 220.0), (1379.857056, 196.0), (1380.611206, 144.0), (1380.921753, 284.0), (1383.008301, 228.0), (1384.822266, 92.0), (1386.378052, 180.0), (1387.897583, 156.0), (1389.751831, 128.0), (1390.180908, 160.0), (1392.231079, 164.0), (1393.025879, 144.0), (1393.887695, 160.0), (1394.06604, 88.0), (1394.831543, 152.0), (1395.017334, 80.0), (1395.896851, 68.0), (1397.225952, 200.0), (1398.788696, 160.0), (1401.596436, 84.0), (1405.578125, 176.0), (1409.670166, 160.0), (1410.036255, 184.0), (1410.088623, 232.0), (1411.217407, 188.0), (1411.688477, 152.0), (1412.802856, 176.0), (1414.928223, 136.0), (1417.677124, 208.0), (1417.976807, 160.0), (1422.199463, 196.0), (1423.333008, 128.0), (1426.322998, 180.0), (1426.428223, 192.0), (1428.0448, 164.0), (1430.987183, 32.0), (1431.295776, 220.0), (1431.87561, 212.0), (1433.766602, 132.0), (1435.477783, 200.0), (1435.952881, 188.0), (1439.431885, 168.0), (1443.270386, 196.0), (1446.856567, 192.0), (1447.393921, 168.0), (1448.893677, 168.0), (1449.992432, 52.0), (1452.350342, 208.0), (1453.450317, 132.0), (1453.503418, 168.0), (1456.304688, 148.0), (1457.239014, 168.0), (1457.801392, 168.0), (1462.242554, 200.0), (1467.445312, 160.0), (1469.115479, 132.0), (1471.19873, 152.0), (1473.971191, 44.0), (1475.637329, 132.0), (1475.858398, 204.0), (1476.164917, 152.0), (1477.388672, 168.0), (1477.993042, 164.0), (1478.375732, 192.0), (1485.501099, 196.0), (1487.703491, 124.0), (1489.331299, 48.0), (1489.446533, 144.0), (1489.945923, 204.0), (1492.881958, 244.0), (1493.581909, 156.0), (1494.081909, 120.0), (1494.758911, 136.0), (1495.243774, 152.0), (1501.630493, 116.0), (1502.370972, 208.0), (1503.503906, 164.0)]"
6804,CCMSLIB00003132701,7243,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,[M + H]+,Unknown (LCMS),P,,,880.5123106500905,"[(184.033905, 89.251617), (210.917725, 4.598674), (215.195404, 5.397346), (218.973114, 8.844568), (225.048721, 7.998013), (227.250458, 5.346455), (267.13092, 3.286968), (269.164124, 7.099734), (293.084778, 4.890578), (325.279053, 11.831778), (329.235657, 3.439778), (333.293884, 14.740369), (335.510071, 12.295488), (341.475647, 5.586363), (367.358032, 22.982403), (383.270294, 8.934732), (385.251678, 51.104996), (398.409363, 45.232513), (399.21106, 24.225744), (401.094482, 9.854492), (407.051086, 5.997632), (416.347656, 8.045834), (421.2612, 5.289246), (436.387665, 17.80666), (446.387238, 7.750291), (447.485504, 5.690948), (451.521271, 3.539498), (454.31958, 15.793983), (456.323425, 31.943804), (463.50473, 9.927193), (465.442474, 12.226068), (477.091034, 6.652087), (479.547333, 8.776843), (483.139832, 4.771544), (485.854706, 2.303366), (506.542175, 8.620619), (509.150909, 4.831729), (513.608826, 11.429472), (524.171265, 31.463921), (526.359741, 25.919243), (528.403503, 9.995947), (536.367554, 12.290066), (537.359131, 6.098276), (540.194336, 11.263271), (551.198975, 21.662348), (552.296631, 48.110332), (553.028687, 5.913857), (558.800537, 9.728815), (560.275879, 9.966173), (570.473999, 22.120567), (572.190186, 2.593303), (573.391052, 9.702261), (579.59259, 2.705558), (587.427002, 3.137244), (595.605957, 7.554067), (597.125244, 14.431738), (600.172668, 9.723418), (602.422485, 15.201801), (606.512756, 10.987731), (614.364685, 10.768559), (628.460571, 15.760138), (639.618713, 8.006472), (646.477905, 17.862522), (648.080872, 6.780692), (660.532532, 15.199688), (661.402832, 6.964553), (662.715332, 20.054409), (665.05719, 34.079197), (673.849976, 8.022243), (675.500732, 9.683172), (692.400757, 15.866848), (695.475708, 4431.744141), (696.172363, 116.91127), (697.247925, 72.72506), (706.746094, 5.457374), (713.607666, 3.441388), (718.585327, 18.60014), (726.194824, 4.971523), (732.417725, 20.910629), (735.661133, 5.812984), (738.594116, 8.798344), (739.710327, 21.387964), (740.547363, 11.445145), (758.848267, 11.306524), (765.486694, 34.805531), (769.305664, 21.170338), (778.042358, 9.996861), (779.301514, 7.364652), (781.950928, 6.163751), (782.605469, 202.787186), (783.358887, 6.987627), (793.460449, 3514.798584), (794.528564, 129.426804), (795.483643, 40.053368), (796.208008, 12.724631), (800.597168, 6.393807), (803.465088, 10.787555), (806.702515, 29.437332), (808.800659, 10.247343), (817.387573, 2.585988), (821.036255, 54.049759), (821.706543, 82.112717), (822.523804, 61.150425), (830.880371, 9.182361), (834.650513, 14.984279), (835.30542, 8.772798), (836.509644, 32.183678), (837.811523, 39.818165), (844.436035, 38.14838), (848.334473, 6.351147), (861.696655, 19.550367), (862.599243, 296.57196), (863.366699, 56.089973), (872.143311, 32.62122), (879.635986, 97.234879), (880.570679, 379.780121), (881.36145, 9.924843), (882.025146, 12.025038)]"
6805,CCMSLIB00003132701,7243,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,[M + H]+,Unknown (LCMS),P,,,880.5123106500905,"[(91.054161, 780.418945), (93.06987, 688.220703), (95.026901, 127.664436), (95.085541, 442.95285), (104.107216, 190.863464), (104.559143, 103.812721), (104.795845, 99.599594), (105.069839, 667.943848), (107.08564, 391.604553), (109.101082, 189.035904), (111.385498, 103.724709), (112.036125, 105.361282), (117.069939, 568.242432), (119.085464, 687.392273), (120.218407, 113.634583), (121.101166, 248.949783), (122.190331, 126.722542), (124.999969, 139.970093), (125.311195, 100.355141), (129.070114, 225.403595), (131.085236, 823.591125), (133.100983, 399.200287), (135.11731, 141.153168), (143.084976, 256.62558), (145.100388, 421.565918), (147.116989, 243.024796), (151.580261, 98.75621), (157.100845, 217.051804), (159.11647, 351.698029), (171.116257, 228.437851), (173.133118, 222.465881), (182.882324, 131.600235), (184.072968, 6848.04248), (197.131638, 137.319427), (199.145828, 120.373703), (201.163452, 312.426697), (238.584457, 101.756584), (269.21933, 132.565582), (300.036469, 136.561829), (310.162231, 98.242798), (334.274139, 100.832001), (335.900635, 106.839493), (348.339722, 91.789116), (357.349091, 114.990784), (385.273346, 395.366974), (398.268066, 211.139359), (431.76828, 126.34951), (460.694244, 108.979141), (465.236359, 592.955811), (486.883575, 109.655228), (497.641632, 100.337006), (509.201782, 804.568848), (514.103027, 99.925941), (695.502808, 1180.776367), (696.467407, 98.774071), (793.474915, 5609.790527), (813.933472, 117.734657)]"
6806,CCMSLIB00003132701,7243,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,[M + H]+,Unknown (LCMS),P,,,880.5123106500905,"[(183.081879, 114.4217), (197.252777, 37.640175), (203.19165, 101.823029), (209.015594, 56.743683), (211.118561, 69.321625), (213.139557, 84.490822), (215.203369, 12.153222), (221.083679, 63.771847), (223.198273, 64.203697), (223.92453, 27.913727), (225.596344, 25.238525), (229.193298, 81.402985), (235.603287, 33.525593), (238.222992, 27.9758), (241.079865, 83.501945), (249.190292, 20.412815), (253.933945, 38.931416), (259.925964, 24.640835), (261.186584, 12.552333), (263.187164, 61.331604), (265.281708, 65.876572), (267.205444, 193.801285), (269.155731, 65.275169), (276.132843, 30.288279), (281.147003, 72.779053), (283.195435, 53.256584), (285.275269, 45.714947), (286.945251, 43.458241), (289.430054, 24.982502), (293.259918, 759.433289), (295.284302, 43.413628), (297.112305, 81.357132), (301.186584, 27.836142), (305.223236, 41.708199), (311.282135, 748.171326), (313.606659, 27.652199), (315.133698, 26.320213), (327.466614, 36.850822), (329.215759, 62.794506), (331.681458, 37.236671), (333.201141, 40.672215), (349.421783, 18.804407), (353.109619, 26.199167), (358.204498, 68.475372), (361.365173, 31.917725), (365.227173, 36.868584), (367.327087, 544.485291), (370.19754, 32.857872), (373.447266, 18.408333), (379.301758, 14.976093), (380.279907, 81.674896), (383.280212, 14.524117), (385.369873, 3387.94873), (387.473938, 28.442865), (389.501831, 23.235682), (393.255798, 23.271221), (395.394592, 48.40485), (398.33075, 502.753906), (400.478882, 15.467169), (410.342529, 202.979248), (412.487976, 62.699596), (413.326538, 108.707535), (423.442078, 32.046696), (426.365631, 94.323174), (439.513397, 193.380127), (452.642456, 75.284668), (454.442719, 219.973953), (465.322144, 136.203217), (472.443024, 250.86792), (478.371826, 39.996571), (479.284363, 44.698315), (483.376678, 143.677856), (496.328308, 77.759506), (502.409668, 34.515297), (521.483032, 63.739567), (527.452881, 56.180931), (529.36969, 55.722363), (531.370605, 61.454651), (533.515991, 123.397629), (534.290039, 38.306202), (536.320251, 35.938641), (545.744873, 68.290764), (547.367065, 56.168236), (551.313354, 56.446934), (552.293945, 1492.532471), (563.604614, 68.905807), (566.533447, 34.272926), (570.330688, 673.023804), (575.444885, 51.302341), (578.673523, 37.279945), (579.461243, 49.505871), (587.407227, 9.594246), (588.405762, 15.991585), (592.583801, 61.533848), (594.538818, 33.812695), (596.388245, 34.705719), (597.594238, 25.210102), (612.315002, 38.182953), (613.454346, 17.059385), (620.556885, 70.622299), (625.804932, 203.403564), (627.741455, 62.80648), (655.073242, 63.34787), (673.577026, 14.087393), (675.630859, 45.294262), (695.534912, 194138.859375), (696.572021, 2041.616577), (697.640015, 387.712189), (698.433105, 118.326012), (708.565674, 109.159424), (713.716187, 202.686905), (719.817871, 53.12616), (726.632446, 89.727516), (738.717896, 73.846878), (751.325806, 75.462288), (754.473633, 230.016525), (757.49292, 52.81543), (760.601807, 57.081314), (765.655884, 45.550587), (782.565552, 5163.672852), (783.706787, 24.535004), (784.602661, 36.931877), (793.510742, 5708.882812), (794.131226, 146.565277), (800.407715, 68.197731), (814.56604, 58.742252), (817.43811, 82.652794), (821.652466, 610.103882), (822.417603, 40.408657), (836.818604, 202.680542), (837.543945, 196.097275), (844.330078, 21.972998), (845.739502, 99.736664), (848.651978, 81.747231), (849.645752, 151.745346), (852.824829, 147.631989), (862.662598, 868.96637), (863.658447, 70.459534), (864.30896, 66.985031), (879.6427, 140.217743), (880.44812, 260.104645)]"
6807,CCMSLIB00003132701,7243,CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,[M + H]+,Unknown (LCMS),P,,,880.5123106500905,"[(90.035942, 549.548096), (91.054153, 12238.047852), (91.772095, 523.842651), (93.069786, 6817.898438), (95.049324, 865.927795), (95.085388, 4247.682617), (98.984352, 627.506775), (105.06971, 8086.609863), (106.861786, 810.779114), (107.085365, 5225.003418), (109.100952, 1793.093628), (117.069717, 7487.564453), (119.085373, 8627.770508), (121.100967, 3986.341309), (129.069733, 3288.667236), (131.085144, 8874.232422), (133.101013, 5790.345215), (135.116501, 2415.845215), (141.069168, 887.393066), (143.085236, 2502.119141), (144.125046, 637.791687), (145.100677, 6706.82959), (147.116394, 2290.818115), (155.084518, 1227.658325), (157.100922, 2814.0354), (159.11673, 3930.478516), (161.131866, 2004.075928), (162.075546, 744.737183), (167.085571, 1206.825073), (171.116608, 2042.304565), (173.131943, 1585.029663), (181.102112, 726.583496), (183.115784, 1603.56897), (185.132477, 2031.207153), (196.351074, 636.416199), (197.132187, 1011.565857), (199.145782, 842.112305), (201.163132, 1746.712769), (223.148071, 1102.279541), (225.16304, 970.69635), (232.151611, 653.565308), (262.446594, 579.528564), (263.566376, 660.841736), (293.225067, 857.615173), (308.38266, 673.650146), (385.273102, 5262.560547), (398.271179, 2131.346191), (443.551361, 577.296753), (558.980408, 526.24884), (695.502014, 16441.880859), (770.755737, 619.131104), (793.474243, 5658.557129)]"
6824,CCMSLIB00000846078,7255,CCC(CC1CCC(O1)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,401.2533799440905,"[(70.035339, 333.0), (70.072876, 1283.0), (70.096649, 83.0), (70.724632, 255.0), (71.048454, 3056.0), (71.768669, 191.0), (72.040802, 145.0), (75.041519, 442.0), (75.478088, 130.0), (76.579826, 112.0), (76.965683, 56.0), (77.037659, 809.0), (78.372833, 57.0), (78.434914, 340.0), (79.053047, 13606.0), (79.84819, 118.0), (79.876465, 51.0), (80.057487, 568.0), (80.078064, 47.0), (80.208939, 170.0), (80.453957, 112.0), (80.69445, 233.0), (81.038376, 315.0), (81.069267, 33884.0), (81.177803, 76.0), (81.294678, 71.0), (81.650978, 82.0), (82.073242, 2867.0), (82.407562, 588.0), (82.583786, 385.0), (82.677742, 303.0), (82.927048, 267.0), (83.02272, 162.0), (83.048973, 7937.0), (83.085571, 8144.0), (83.144562, 336.0), (83.22905, 82.0), (83.278038, 57.0), (83.650383, 177.0), (84.017159, 51.0), (84.052246, 890.0), (84.086563, 291.0), (84.112747, 57.0), (84.166588, 48.0), (84.79126, 78.0), (85.028389, 402.0), (85.064331, 3879.0), (85.593781, 213.0), (87.043472, 1704.0), (87.07914, 137.0), (88.273064, 284.0), (88.467102, 164.0), (89.887909, 219.0), (90.147278, 76.0), (91.054108, 5418.0), (92.058022, 130.0), (92.905281, 195.0), (93.024536, 126.0), (93.069824, 35183.0), (93.2444, 268.0), (93.40416, 143.0), (93.714622, 131.0), (93.900063, 211.0), (94.073059, 1749.0), (94.1838, 70.0), (94.659462, 231.0), (95.048965, 1431.0), (95.084976, 2806.0), (95.149788, 53.0), (95.31546, 314.0), (95.597397, 49.0), (96.050896, 297.0), (96.380333, 111.0), (96.432236, 87.0), (97.042503, 896.0), (97.06456, 20156.0), (97.100937, 23949.0), (97.178665, 111.0), (97.245232, 46.0), (98.070435, 890.0), (98.101761, 721.0), (98.384789, 59.0), (98.558571, 53.0), (98.943443, 66.0), (99.04512, 686.0), (99.07946, 99.0), (100.289925, 80.0), (100.359535, 187.0), (100.398483, 103.0), (100.812653, 75.0), (100.958321, 77.0), (101.058723, 347.0), (102.048363, 172.0), (102.840912, 185.0), (103.493568, 266.0), (105.04464, 3708.0), (105.070198, 2142.0), (106.056519, 523.0), (106.071388, 729.0), (106.109154, 145.0), (107.010971, 110.0), (107.085281, 46062.0), (107.135818, 140.0), (107.334572, 225.0), (107.393806, 92.0), (107.482994, 59.0), (107.599442, 58.0), (108.038414, 230.0), (108.090057, 2888.0), (108.678413, 85.0), (109.065468, 1477.0), (109.101471, 570.0), (109.201195, 102.0), (110.061699, 187.0), (110.852699, 111.0), (111.022095, 86.0), (111.040474, 323.0), (111.080208, 31110.0), (111.117744, 198.0), (111.1968, 177.0), (111.23764, 181.0), (112.060516, 133.0), (112.084427, 1671.0), (113.021606, 159.0), (113.061295, 366.0), (115.076462, 1373.0), (117.047913, 72.0), (117.067879, 471.0), (119.059921, 1533.0), (119.084976, 1199.0), (121.062721, 269.0), (121.101349, 14791.0), (122.066689, 177.0), (122.1045, 924.0), (123.081039, 2080.0), (123.25354, 201.0), (124.391998, 246.0), (124.492279, 316.0), (124.584595, 92.0), (124.731178, 193.0), (124.853981, 45.0), (125.029831, 472.0), (125.059235, 39892.0), (125.095688, 102385.0), (125.299904, 71.0), (125.350677, 147.0), (125.429634, 318.0), (125.467194, 108.0), (125.647369, 78.0), (126.062729, 2300.0), (126.099998, 5493.0), (126.801575, 164.0), (126.923759, 51.0), (127.019104, 107.0), (127.085487, 74.0), (127.105003, 170.0), (127.13131, 62.0), (129.055038, 181.0), (129.091309, 1030.0), (129.634262, 110.0), (130.076324, 177.0), (131.084732, 501.0), (132.229599, 169.0), (133.060028, 196.0), (133.077118, 483.0), (134.451904, 45.0), (135.081802, 372.0), (135.116425, 11283.0), (136.119354, 1816.0), (136.702759, 181.0), (136.74115, 132.0), (137.09671, 3055.0), (137.131592, 328.0), (137.489807, 80.0), (138.100845, 173.0), (138.813065, 60.0), (138.888626, 142.0), (139.110947, 8288.0), (140.114456, 1124.0), (142.729797, 214.0), (142.98526, 82.0), (143.070053, 33371.0), (143.107742, 1045.0), (143.248398, 134.0), (143.304657, 90.0), (143.445938, 125.0), (143.494156, 56.0), (144.0737, 1315.0), (144.115112, 143.0), (144.400574, 53.0), (145.07869, 513.0), (145.099731, 2041.0), (145.234543, 171.0), (146.10054, 143.0), (149.094482, 3006.0), (149.705566, 201.0), (150.094482, 398.0), (151.642441, 235.0), (151.784943, 53.0), (153.047134, 354.0), (153.126633, 3752.0), (154.131744, 740.0), (158.333099, 48.0), (163.111115, 8735.0), (164.115112, 241.0), (167.057007, 484.0), (167.106674, 28396.0), (168.109589, 1811.0), (170.850815, 109.0), (171.105545, 181.0), (179.106735, 226.0), (180.262009, 83.0), (180.522354, 113.0), (180.590775, 149.0), (180.858521, 51.0), (181.122116, 94466.0), (181.218765, 195.0), (181.427094, 156.0), (181.495895, 107.0), (181.90007, 61.0), (182.125565, 6225.0), (182.433701, 219.0), (182.933716, 86.0), (183.08493, 281.0), (183.39357, 71.0), (183.732834, 70.0), (184.230743, 185.0), (184.506821, 55.0), (185.117157, 13376.0), (186.120453, 1592.0), (187.451294, 176.0), (198.519852, 93.0), (198.70517, 52.0), (198.971359, 58.0), (199.024628, 234.0), (199.048965, 81.0), (199.076767, 378.0), (199.132614, 38091.0), (199.326431, 61.0), (199.478973, 115.0), (200.136734, 2622.0), (201.320679, 64.0), (201.547684, 135.0), (201.602768, 178.0), (201.827286, 198.0), (203.126205, 2592.0), (204.126205, 416.0), (210.61821, 54.0), (212.896225, 81.0), (216.478607, 116.0), (217.143051, 7345.0), (217.257843, 91.0), (218.150497, 427.0), (245.1763, 159.0), (327.168518, 224.0), (330.982666, 40.0), (347.221008, 236.0), (365.247986, 291.0), (383.245483, 955.0), (384.24884, 186.0), (400.872467, 136.0), (400.931427, 189.0), (401.254791, 962.0), (1249.729614, 289.0), (1400.215088, 261.0), (1434.800293, 69.0), (1521.013916, 117.0), (1569.249146, 135.0), (1599.394043, 147.0), (1634.997192, 212.0), (1637.600098, 156.0), (1638.530762, 154.0), (1658.77356, 223.0), (1736.261841, 111.0), (1754.144409, 220.0), (1756.838013, 246.0), (1766.417114, 239.0), (1773.607666, 67.0), (1820.567871, 269.0), (1842.987305, 392.0), (1846.800171, 89.0), (1862.568359, 343.0), (1870.194946, 138.0), (1890.742065, 120.0), (1901.177612, 259.0), (1918.296631, 263.0), (1924.578125, 217.0), (1928.414551, 215.0), (1941.416138, 256.0), (1944.858032, 196.0), (1956.109619, 260.0), (1982.394409, 233.0)]"
6958,CCMSLIB00000577953,7343,C(C(C(=O)O)N)OP(=O)(O)O,[M + H]+,Orbitrap (LCMS),P,,,186.01620005809053,"[(55.054985, 669.015686), (57.070694, 890.872925), (58.06591, 1801.970093), (60.045067, 487.954834), (62.488445, 398.388245), (62.708527, 485.824402), (69.034126, 808.892456), (69.070541, 878.022766), (70.029381, 9320.523438), (70.065788, 2092.685791), (71.060989, 4397.393066), (72.045082, 4444.5), (72.081474, 3832.138916), (72.959724, 451.140076), (74.597046, 459.997284), (77.055122, 465.801819), (81.070358, 985.595825), (83.06086, 773.719177), (85.076515, 8155.786133), (86.060463, 7113.791992), (86.09697, 507.502441), (87.022781, 425.150848), (87.092117, 3493.470215), (88.011948, 691.710205), (88.014633, 519.806519), (88.03981, 441471.9375), (88.076073, 669.509033), (89.042908, 651.075867), (93.070221, 1039.966919), (96.081192, 471.183777), (97.076492, 2180.545166), (98.084229, 1906.002563), (98.09671, 1013.675232), (99.080803, 1107.42395), (99.092041, 3714.581055), (100.076012, 1935.097656), (100.087189, 4503.429688), (100.112457, 712.337341), (101.071213, 2998.111084), (101.107674, 1916.182129), (102.055153, 1732.289795), (107.08577, 1012.587219), (109.101532, 765.1203), (109.235466, 520.355713), (109.337112, 520.471252), (111.043968, 546.823608), (111.091835, 11250.46875), (112.09568, 615.083496), (112.099731, 2729.524414), (113.071243, 626.874023), (113.10759, 2750.656738), (114.091469, 1043.727173), (114.102676, 6677.666504), (114.110817, 995.524414), (115.086617, 4881.319336), (115.123253, 574.925232), (116.070992, 549.0755), (116.090096, 673.894592), (123.117149, 704.428162), (124.087112, 699.809387), (124.112213, 565.428711), (125.070953, 1987.027466), (125.107239, 456.315125), (126.102562, 1880.047729), (127.086563, 7591.316406), (128.070435, 3301.768799), (128.090042, 682.877014), (130.122543, 629.875488), (132.167038, 442.507782), (140.010681, 1903.397339), (140.118088, 3813.51416), (141.138382, 15460.52832), (142.097397, 3039.49292), (142.141678, 3395.737061), (143.081558, 583.802856), (145.085632, 3157.280518), (145.82399, 474.025604), (157.661179, 431.462402), (159.98175, 421.946777), (167.129379, 817.643494), (168.102066, 634.686157), (168.11293, 3378.645996), (168.138382, 522.945496), (169.096725, 2442.748291), (169.145081, 713.43988), (171.611801, 434.901733), (185.127808, 604.286865), (185.130753, 783.58374), (185.139481, 18822.044922), (185.147537, 741.370178), (185.164551, 2413.739014), (185.17601, 4075.605225), (186.015915, 7011.919434), (186.032639, 604.074707), (186.052689, 3204.605957), (186.090851, 730.124207), (186.112473, 6831.602051), (186.123642, 15319.894531), (186.14151, 3691.358643), (186.149185, 2502.064453), (186.160217, 1983.620117), (186.171249, 10131.765625), (186.184952, 16310.6875), (186.194794, 786.872192), (186.221298, 3856.80542), (195.836349, 474.046875)]"
6988,CCMSLIB00000478638,7363,CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4)O,[M + H]+,Q-ToF (LCMS),P,,,872.1487001620906,"[(45.376842, 556.0), (102.040794, 404.0), (105.033829, 24812.0), (106.037613, 2280.0), (113.064285, 468.0), (114.03833, 1844.0), (119.036591, 620.0), (130.087555, 1680.0), (132.047546, 364.0), (136.062317, 44832.0), (137.064316, 2608.0), (141.047562, 2864.0), (142.086624, 4656.0), (143.086533, 432.0), (157.033279, 388.0), (159.056412, 960.0), (165.037369, 4444.0), (166.039474, 508.0), (166.086563, 1580.0), (176.070236, 1608.0), (176.997589, 684.0), (182.064148, 576.0), (183.04567, 396.0), (184.096649, 10596.0), (185.098557, 1120.0), (192.048813, 472.0), (203.081635, 4872.0), (204.08577, 1316.0), (210.049774, 728.0), (215.123108, 364.0), (232.078445, 540.0), (234.107437, 904.0), (236.072845, 2656.0), (237.073395, 540.0), (243.115295, 7064.0), (244.117355, 1324.0), (245.073273, 428.0), (245.110672, 968.0), (246.073181, 536.0), (253.102295, 1148.0), (255.079086, 440.0), (261.126862, 1256.0), (262.12851, 468.0), (263.084869, 87624.0), (264.087921, 10904.0), (265.081329, 3768.0), (266.08905, 532.0), (279.069855, 484.0), (287.13504, 696.0), (288.140869, 544.0), (306.072998, 404.0), (312.052612, 1756.0), (323.082062, 1716.0), (324.086365, 832.0), (325.082611, 416.0), (330.060516, 14196.0), (331.063324, 2012.0), (335.142548, 416.0), (347.139954, 2224.0), (348.076691, 516.0), (348.145996, 640.0), (349.154602, 804.0), (357.143219, 1288.0), (359.029755, 540.0), (359.102417, 340.0), (364.080658, 360.0), (364.514008, 464.0), (365.025391, 392.0), (365.155121, 522436.0), (365.385071, 400.0), (365.416168, 596.0), (365.49173, 500.0), (365.539154, 576.0), (365.571014, 664.0), (365.729065, 376.0), (365.781097, 3056.0), (366.009796, 484.0), (366.071075, 588.0), (366.156738, 112660.0), (367.152557, 31484.0), (367.421844, 368.0), (368.156189, 4756.0), (368.299316, 432.0), (368.59198, 424.0), (368.660248, 484.0), (369.157013, 844.0), (410.026367, 6340.0), (411.02536, 1172.0), (419.099701, 1076.0), (428.037933, 108892.0), (429.040619, 14128.0), (429.125092, 1092.0), (430.042877, 1504.0), (445.118073, 3192.0), (446.121643, 592.0), (447.11795, 480.0), (461.172028, 1768.0), (462.173676, 628.0), (463.130371, 4920.0), (464.13501, 1364.0), (465.124725, 504.0), (466.123535, 380.0), (467.090363, 444.0), (508.003571, 7300.0), (509.001465, 796.0), (509.990479, 396.0), (541.138184, 1176.0), (542.130432, 524.0), (543.090759, 464.0), (556.033936, 500.0), (592.055725, 2972.0), (639.114563, 368.0), (737.092529, 732.0), (872.147827, 25252.0), (873.153748, 8852.0), (874.148499, 4464.0), (875.167969, 740.0)]"
7030,CCMSLIB00000078939,7395,CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,[M + H]+,Unknown (LCMS),P,,,278.2114555560905,"[(45.032997, 164.0), (45.06105, 192.0), (45.466934, 108.0), (45.480206, 156.0), (46.23362, 164.0), (46.527756, 200.0), (46.630993, 172.0), (46.650021, 184.0), (46.774967, 160.0), (46.837502, 196.0), (47.240498, 176.0), (47.47197, 176.0), (47.686699, 220.0), (47.775517, 172.0), (47.849834, 152.0), (48.21814, 148.0), (48.308014, 160.0), (48.43121, 236.0), (49.141586, 216.0), (49.184849, 152.0), (49.44482, 192.0), (49.594681, 148.0), (49.645153, 196.0), (49.664791, 156.0), (49.681622, 148.0), (49.793915, 152.0), (50.484478, 140.0), (50.633076, 188.0), (50.664238, 144.0), (50.739349, 160.0), (50.820736, 136.0), (50.965019, 140.0), (51.139244, 152.0), (51.192616, 152.0), (51.246742, 156.0), (51.57354, 180.0), (52.046303, 204.0), (52.120659, 120.0), (52.149734, 168.0), (52.431828, 156.0), (52.449123, 252.0), (52.473629, 220.0), (53.088165, 156.0), (53.310272, 216.0), (53.346607, 204.0), (53.476879, 136.0), (53.494987, 172.0), (53.608597, 180.0), (53.707733, 156.0), (53.804047, 192.0), (54.038982, 160.0), (54.116924, 148.0), (54.166714, 188.0), (54.342636, 152.0), (54.407215, 156.0), (54.834084, 160.0), (55.204342, 152.0), (55.288666, 144.0), (55.319748, 144.0), (55.944725, 160.0), (56.360836, 156.0), (56.399693, 156.0), (56.898533, 192.0), (57.083344, 148.0), (57.247368, 144.0), (57.544418, 148.0), (57.665264, 144.0), (57.922489, 152.0), (57.984383, 132.0), (58.054348, 248.0), (58.080132, 172.0), (58.159031, 200.0), (58.237988, 200.0), (58.61985, 164.0), (58.796749, 180.0), (58.851704, 192.0), (58.964748, 152.0), (58.984615, 220.0), (59.175014, 176.0), (59.350513, 164.0), (59.591488, 144.0), (59.634518, 172.0), (59.820637, 152.0), (60.182938, 168.0), (60.270981, 156.0), (60.332802, 176.0), (60.48595, 188.0), (60.782375, 132.0), (60.809895, 160.0), (60.823864, 156.0), (60.963646, 168.0), (61.004059, 140.0), (61.290428, 168.0), (61.326271, 212.0), (61.451023, 144.0), (61.493156, 164.0), (61.774414, 180.0), (62.266586, 164.0), (62.718143, 168.0), (62.770927, 164.0), (62.904274, 164.0), (63.350216, 168.0), (63.49287, 144.0), (63.575363, 164.0), (63.653149, 196.0), (64.585472, 208.0), (65.054977, 176.0), (65.164185, 140.0), (65.582588, 192.0), (65.645462, 220.0), (66.159264, 152.0), (66.308434, 136.0), (67.236938, 152.0), (67.361031, 200.0), (67.876572, 192.0), (68.153969, 212.0), (68.923462, 144.0), (68.936676, 144.0), (68.954857, 148.0), (69.111954, 176.0), (69.369019, 164.0), (69.451569, 164.0), (69.577682, 188.0), (69.69062, 188.0), (69.707237, 208.0), (70.345131, 148.0), (70.452003, 140.0), (70.719551, 144.0), (71.125175, 216.0), (71.373093, 148.0), (71.880836, 232.0), (71.965233, 192.0), (72.058128, 144.0), (72.372719, 148.0), (72.794937, 192.0), (72.874771, 192.0), (73.020966, 164.0), (73.327423, 220.0), (73.381966, 160.0), (73.437271, 204.0), (73.945351, 164.0), (74.146065, 216.0), (74.499527, 176.0), (74.812515, 144.0), (75.048546, 164.0), (75.077858, 140.0), (75.281494, 148.0), (75.412796, 188.0), (76.531723, 160.0), (76.649948, 128.0), (76.9589, 140.0), (77.11438, 168.0), (77.215782, 168.0), (77.243767, 148.0), (77.39077, 176.0), (77.50988, 252.0), (77.609787, 140.0), (77.636093, 140.0), (78.039963, 172.0), (78.089203, 192.0), (78.429977, 132.0), (78.829643, 176.0), (78.898575, 236.0), (79.857895, 224.0), (79.882797, 180.0), (80.09819, 172.0), (80.360245, 140.0), (80.687088, 144.0), (80.762894, 204.0), (80.794388, 172.0), (80.941154, 184.0), (81.000252, 156.0), (81.086258, 176.0), (81.381569, 212.0), (81.479233, 180.0), (81.524147, 168.0), (81.757278, 208.0), (81.85334, 160.0), (81.979439, 160.0), (82.102028, 152.0), (82.478745, 184.0), (82.794189, 172.0), (82.940941, 144.0), (83.109596, 156.0), (83.392891, 140.0), (83.901321, 168.0), (84.053963, 152.0), (84.527229, 188.0), (84.71032, 144.0), (84.803917, 144.0), (85.01284, 144.0), (85.53849, 160.0), (85.625031, 140.0), (85.785332, 144.0), (86.098343, 180.0), (86.600204, 204.0), (86.674309, 372.0), (86.735466, 184.0), (86.757706, 164.0), (86.813332, 212.0), (86.904228, 280.0), (87.586494, 164.0), (87.901566, 164.0), (88.000496, 180.0), (88.277039, 168.0), (88.387398, 180.0), (88.512817, 152.0), (88.615829, 184.0), (88.685165, 164.0), (88.723656, 128.0), (88.891464, 232.0), (88.915855, 148.0), (89.004089, 180.0), (89.205116, 176.0), (89.29245, 132.0), (90.156944, 176.0), (90.355484, 156.0), (90.688759, 156.0), (90.848038, 148.0), (90.884087, 152.0), (90.90686, 176.0), (90.977081, 184.0), (91.020752, 176.0), (91.055527, 1292.0), (91.191727, 192.0), (91.303902, 168.0), (91.505386, 180.0), (92.059875, 344.0), (92.134964, 180.0), (92.152161, 168.0), (92.165535, 204.0), (92.641922, 156.0), (92.868111, 180.0), (93.070793, 184.0), (93.173325, 156.0), (93.5233, 176.0), (93.58683, 172.0), (93.603416, 196.0), (93.854652, 192.0), (93.876869, 208.0), (94.088112, 164.0), (94.151825, 184.0), (94.302521, 156.0), (94.401123, 144.0), (94.552017, 168.0), (94.708839, 140.0), (95.196564, 152.0), (95.531052, 104.0), (95.654472, 184.0), (96.21981, 168.0), (96.306015, 140.0), (96.440552, 232.0), (96.68502, 176.0), (96.716339, 244.0), (96.939606, 216.0), (97.428162, 160.0), (97.551964, 176.0), (97.935669, 168.0), (98.09922, 152.0), (98.373421, 164.0), (98.598587, 176.0), (98.859634, 152.0), (99.018013, 276.0), (100.036659, 168.0), (100.199455, 208.0), (100.345406, 144.0), (100.373314, 140.0), (100.808479, 144.0), (100.8535, 152.0), (100.912422, 148.0), (101.348747, 148.0), (101.376801, 140.0), (101.649521, 176.0), (101.798073, 208.0), (101.825096, 148.0), (101.886444, 176.0), (101.934669, 140.0), (102.228256, 148.0), (102.264481, 200.0), (102.470772, 136.0), (102.532349, 168.0), (102.889374, 164.0), (102.992363, 152.0), (103.054047, 252.0), (103.178268, 192.0), (103.208595, 140.0), (103.469597, 192.0), (103.632187, 188.0), (104.220032, 152.0), (104.305382, 152.0), (104.44162, 144.0), (105.013962, 228.0), (105.044556, 188.0), (105.07003, 680.0), (105.381409, 140.0), (105.667641, 172.0), (105.700378, 160.0), (105.827278, 144.0), (105.878471, 176.0), (106.040306, 448.0), (106.075661, 300.0), (106.304077, 144.0), (106.395187, 252.0), (107.050407, 1072.0), (107.085365, 1996.0), (107.417953, 208.0), (107.506668, 176.0), (108.052162, 160.0), (108.090271, 340.0), (108.323639, 116.0), (108.514015, 196.0), (108.663757, 160.0), (108.802391, 148.0), (109.100655, 232.0), (109.166, 144.0), (109.215919, 144.0), (109.361565, 144.0), (109.488564, 216.0), (109.521889, 168.0), (110.018181, 164.0), (110.06411, 176.0), (110.607674, 152.0), (110.712357, 148.0), (110.93026, 156.0), (111.135788, 216.0), (111.31076, 156.0), (112.037735, 172.0), (112.226021, 176.0), (112.394043, 196.0), (112.839699, 148.0), (112.956017, 140.0), (113.219101, 200.0), (113.385826, 140.0), (113.457893, 160.0), (113.71244, 152.0), (114.156448, 140.0), (114.424545, 164.0), (114.571495, 152.0), (115.054581, 552.0), (115.113243, 236.0), (115.13887, 180.0), (115.180992, 104.0), (116.007576, 152.0), (116.054741, 156.0), (116.202728, 156.0), (116.258522, 180.0), (116.325058, 208.0), (116.372284, 156.0), (116.574196, 148.0), (116.713913, 216.0), (116.929031, 156.0), (116.997452, 168.0), (117.070946, 684.0), (117.131424, 364.0), (117.19606, 152.0), (117.492645, 220.0), (117.55616, 164.0), (117.601479, 148.0), (117.631699, 200.0), (117.893036, 172.0), (117.970848, 148.0), (118.024895, 148.0), (118.215248, 152.0), (118.234726, 248.0), (118.26503, 184.0), (118.296082, 184.0), (118.555092, 116.0), (118.646278, 204.0), (118.678795, 148.0), (118.735176, 140.0), (118.819771, 156.0), (118.900055, 152.0), (119.049507, 228.0), (119.083977, 648.0), (119.162804, 192.0), (119.330154, 344.0), (119.791519, 160.0), (119.894768, 124.0), (120.055252, 164.0), (120.460617, 220.0), (120.483055, 188.0), (120.673195, 168.0), (120.765572, 216.0), (120.80941, 156.0), (120.878799, 148.0), (120.911629, 156.0), (120.932999, 152.0), (121.065414, 52488.0), (121.208427, 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(295.096741, 2721.0), (295.137115, 198.0), (295.169312, 45.0), (295.242249, 149.0), (295.269165, 147.0), (295.568298, 383.0), (295.786957, 312.0), (296.104279, 48381.0), (296.15976, 158.0), (296.219025, 202.0), (296.626099, 265.0), (296.721466, 23.0), (296.966278, 32.0), (297.107788, 6553.0), (297.370514, 195.0), (297.504669, 127.0), (298.823486, 75.0), (299.138123, 314.0), (299.376007, 20.0), (299.786285, 94.0), (300.431091, 52.0), (301.332397, 66.0), (301.71936, 100.0), (308.035706, 78.0), (309.120026, 202.0), (309.415192, 45.0), (311.067505, 171.0), (311.127441, 36437.0), (311.233368, 25.0), (311.774261, 47.0), (312.130829, 5509.0), (313.132904, 178.0), (315.545441, 67.0), (328.154541, 168.0), (345.083557, 105.0), (346.340179, 127.0), (499.69043, 60.0), (720.043945, 40.0), (1532.532593, 82.0), (1914.151733, 117.0), (1928.308228, 216.0)]"
7112,CCMSLIB00000847549,7446,CC1(C=CC2=C(O1)C=CC3=C2OC(=CC3=O)C4=CC=CC=C4)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,305.1172208240905,"[(76.027779, 279.0), (76.065514, 82.0), (76.64595, 217.0), (77.015022, 75.0), (77.039452, 1569.0), (77.128815, 246.0), (77.48111, 276.0), (77.726021, 312.0), (78.041656, 521.0), (78.101204, 36.0), (78.689217, 100.0), (78.936607, 210.0), (79.013824, 139.0), (79.030075, 259.0), (79.054245, 1276.0), (79.232399, 183.0), (79.492653, 291.0), (79.631905, 79.0), (80.637558, 84.0), (80.773849, 130.0), (81.070732, 287.0), (81.338219, 213.0), (82.330147, 171.0), (83.090881, 48.0), (83.289001, 199.0), (83.618111, 165.0), (84.328102, 242.0), (85.313652, 178.0), (85.361412, 264.0), (86.118042, 276.0), (88.512131, 271.0), (88.887726, 22.0), (89.038826, 614.0), (89.522919, 63.0), (90.322861, 238.0), (91.031105, 119.0), (91.054466, 4764.0), (92.029366, 233.0), (92.060364, 377.0), (92.0868, 237.0), (93.893684, 36.0), (94.099564, 154.0), (95.01297, 818.0), (95.031982, 175.0), 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(457.633698, 77.0), (517.833252, 39.0), (602.188416, 117.0), (644.844055, 59.0), (688.874023, 46.0), (799.455383, 182.0), (833.932007, 38.0), (835.005676, 50.0), (1335.348267, 92.0), (1629.61792, 291.0), (1720.425537, 47.0), (1792.578369, 196.0), (1954.363647, 188.0), (1965.381836, 147.0), (1966.092896, 149.0)]"
7136,CCMSLIB00001058314,2123,CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,[M + H]+,Orbitrap (LCMS),P,,,223.14410426809053,"[(84.647728, 185846.59375), (128.463379, 216869.65625), (134.072495, 970848.9375), (135.081223, 1455551.125), (136.075043, 5838467.0), (136.0858, 271468.84375), (138.027756, 259178.6875), (140.173569, 182758.546875), (150.09227, 290478.78125), (151.098419, 135486720.0), (151.324203, 196746.390625), (166.123581, 195983728.0), (203.765274, 217437.484375), (208.121307, 257755.453125), (213.562698, 220994.546875), (223.145309, 47385468.0), (237.920212, 185842.234375)]"
7153,CCMSLIB00000084741,7473,CC12CCC3C(C1CCC2OC(=O)CCC(=O)O)CCC4=C3C=CC(=C4)O,[M + H]+,Unknown (LCMS),P,,,373.202,"[(45.06736, 120.0), (45.374577, 200.0), (45.770233, 140.0), (45.886108, 176.0), (46.198082, 196.0), (46.418858, 172.0), (47.48946, 180.0), (47.713295, 92.0), (48.997665, 204.0), (49.029713, 224.0), (49.07711, 68.0), (49.26413, 92.0), (49.577553, 188.0), (50.104481, 208.0), (50.396538, 160.0), (50.612953, 188.0), (50.723461, 164.0), (50.773087, 140.0), (50.888027, 156.0), (51.228516, 196.0), (51.454685, 168.0), (51.809368, 132.0), (52.185394, 164.0), (52.381123, 216.0), (53.621449, 152.0), (53.743946, 136.0), (53.847591, 200.0), (54.876289, 164.0), (55.236637, 188.0), (55.458744, 196.0), (55.740723, 68.0), (57.171875, 144.0), (57.492874, 228.0), (58.160336, 132.0), (58.293987, 140.0), (58.328945, 160.0), (58.546516, 220.0), (58.926338, 188.0), (59.151146, 148.0), (60.026897, 176.0), (60.242977, 180.0), (60.261517, 176.0), (60.332611, 252.0), (60.754974, 220.0), (61.092514, 192.0), (61.744514, 160.0), (62.222443, 48.0), (62.414127, 184.0), (62.766846, 228.0), (62.831512, 172.0), (62.869381, 204.0), (63.557743, 128.0), (63.594246, 152.0), (64.923256, 40.0), (66.12513, 156.0), (66.437866, 152.0), (66.567711, 220.0), (66.653809, 112.0), (66.907539, 64.0), (68.216293, 144.0), (68.444984, 172.0), (68.515808, 204.0), (68.754898, 240.0), (69.168106, 200.0), (69.816841, 208.0), (70.181519, 108.0), (70.766312, 152.0), (70.972404, 196.0), (71.232536, 88.0), (71.383804, 104.0), (71.403893, 152.0), (71.499878, 192.0), (71.533546, 68.0), (71.609314, 244.0), (71.808197, 172.0), (71.821686, 200.0), (71.894234, 32.0), (71.973572, 144.0), (71.98877, 92.0), (72.445442, 196.0), (73.586617, 132.0), (73.639549, 168.0), (73.812157, 284.0), (73.861755, 140.0), (74.315742, 64.0), (74.772842, 184.0), (75.008812, 176.0), (75.366051, 68.0), (75.919983, 168.0), (76.14386, 232.0), (76.361107, 164.0), (76.437653, 184.0), (76.882027, 164.0), (77.051399, 100.0), (77.102074, 76.0), (77.296181, 192.0), (77.359192, 220.0), (78.080345, 192.0), (78.140152, 40.0), (78.965706, 100.0), (79.351746, 216.0), (79.436867, 180.0), (79.927223, 56.0), (80.488708, 188.0), (80.533356, 124.0), (81.079041, 132.0), (81.163292, 180.0), (81.673332, 252.0), (82.374527, 184.0), (82.748878, 168.0), (83.115005, 144.0), (83.138596, 152.0), (83.171265, 60.0), (83.218468, 140.0), (83.440117, 204.0), (84.137886, 200.0), (84.293144, 144.0), (84.51622, 112.0), (85.139481, 156.0), (85.949448, 208.0), (86.416916, 128.0), (86.735443, 224.0), (88.021019, 40.0), (88.347137, 180.0), (88.583969, 168.0), (88.93837, 208.0), (89.086716, 164.0), (89.129929, 48.0), (89.186302, 76.0), (90.10025, 232.0), (90.618637, 160.0), (90.811996, 52.0), (91.044998, 208.0), (91.052605, 160.0), (92.373917, 172.0), (93.070824, 336.0), (93.111855, 144.0), (93.211754, 52.0), (94.25808, 208.0), (94.72628, 100.0), (95.086334, 408.0), (95.129631, 156.0), (95.34523, 124.0), (95.56691, 32.0), (96.163216, 200.0), (96.360443, 140.0), (97.628662, 68.0), (97.927811, 84.0), (98.089378, 244.0), (98.928925, 172.0), (99.067551, 60.0), (99.091324, 220.0), (99.160675, 148.0), (99.345078, 204.0), (100.311386, 212.0), (101.024879, 1364.0), (101.792068, 180.0), (101.994987, 188.0), (102.198105, 120.0), (102.228287, 144.0), (102.836922, 208.0), (103.911446, 236.0), (104.382675, 236.0), (104.563728, 208.0), (104.804016, 56.0), (105.070366, 512.0), (105.267052, 128.0), (105.641075, 48.0), (106.056755, 216.0), (107.047668, 500.0), (107.084076, 144.0), (107.172653, 212.0), (108.085304, 212.0), (108.364822, 232.0), (108.437355, 200.0), (108.462227, 180.0), (108.574188, 128.0), (109.099594, 376.0), (109.330383, 136.0), (110.107384, 228.0), (110.150276, 152.0), (110.381767, 248.0), (110.454964, 144.0), (111.293251, 180.0), (111.583191, 208.0), (111.686234, 144.0), (111.961945, 144.0), (112.379318, 140.0), (113.220627, 124.0), (113.984306, 132.0), (114.803864, 132.0), (115.055267, 540.0), (115.096207, 168.0), (115.358994, 184.0), (115.453072, 144.0), (116.065315, 180.0), (116.653763, 180.0), (117.043175, 192.0), (117.06588, 324.0), (117.172409, 216.0), (117.310326, 64.0), (118.576958, 96.0), (118.613808, 140.0), (119.036873, 212.0), (119.086823, 352.0), (120.223274, 148.0), (120.988289, 224.0), (121.066406, 368.0), (121.102158, 112.0), (121.470398, 136.0), (121.560349, 140.0), (122.109566, 168.0), (122.23716, 160.0), (123.11673, 148.0), (124.014969, 148.0), (124.03492, 216.0), (124.394264, 228.0), (124.874207, 148.0), (125.370674, 100.0), (125.767662, 160.0), (127.045387, 80.0), (127.166557, 184.0), (128.0569, 280.0), (128.237137, 168.0), (128.654434, 204.0), (129.065628, 208.0), (129.549957, 168.0), (129.617935, 60.0), (129.660995, 56.0), (129.783401, 72.0), (130.076065, 200.0), (130.60965, 96.0), (131.022064, 236.0), (131.048843, 808.0), (131.085541, 1468.0), (131.158798, 136.0), (131.21579, 68.0), (131.277344, 68.0), (132.050735, 168.0), (132.089951, 228.0), (132.612488, 144.0), (132.642273, 192.0), (132.814255, 136.0), (132.8349, 176.0), (133.007828, 200.0), (133.06572, 6060.0), (133.102997, 152.0), (133.124084, 36.0), (133.156235, 28.0), (133.17691, 64.0), (133.199875, 60.0), (133.261902, 84.0), (133.369904, 64.0), (133.507858, 212.0), (133.648178, 44.0), (133.733322, 92.0), (133.798141, 76.0), (133.83461, 56.0), (133.912903, 160.0), (134.070312, 392.0), (134.094925, 44.0), (134.754883, 52.0), (135.023026, 216.0), (135.080856, 184.0), (135.115997, 132.0), (135.26828, 48.0), (135.569382, 176.0), (136.123795, 204.0), (137.019287, 188.0), (137.05423, 160.0), (137.667709, 164.0), (138.497971, 160.0), (138.516708, 52.0), (138.715897, 156.0), (138.969162, 148.0), (139.056, 64.0), (139.643356, 276.0), (140.064682, 72.0), (140.418228, 156.0), (140.446518, 176.0), (140.474823, 220.0), (141.048447, 224.0), (141.07106, 1140.0), (141.124283, 48.0), (141.15976, 44.0), (141.294571, 264.0), (141.576248, 44.0), (141.962509, 120.0), (141.986237, 204.0), (142.071335, 332.0), (142.349319, 56.0), (143.014984, 80.0), (143.477112, 56.0), (143.531952, 140.0), (143.741852, 108.0), (144.057602, 2828.0), (144.145401, 68.0), (144.817657, 116.0), (144.961395, 148.0), (145.064774, 1380.0), (145.241226, 144.0), (145.866211, 40.0), (146.065674, 388.0), (146.552094, 248.0), (146.795547, 164.0), (147.03508, 108.0), (147.080444, 544.0), (147.117294, 280.0), (147.152649, 100.0), (147.299957, 52.0), (148.084717, 168.0), (148.985977, 92.0), (149.722977, 204.0), (150.491104, 240.0), (150.891785, 120.0), (151.094772, 128.0), (151.4935, 160.0), (152.517059, 196.0), (153.733704, 184.0), (154.222702, 152.0), (154.408142, 164.0), (154.935364, 52.0), (155.054306, 124.0), (155.089005, 144.0), (156.099442, 200.0), (156.395493, 156.0), (156.696808, 184.0), (156.89119, 156.0), (157.057358, 276.0), (157.125626, 128.0), (157.545029, 80.0), (157.774948, 188.0), (157.912476, 80.0), (158.070007, 144.0), (158.495758, 56.0), (158.575943, 160.0), (158.768997, 60.0), (158.866806, 104.0), (158.922012, 204.0), (158.959641, 120.0), (159.013657, 276.0), (159.080811, 21580.0), (159.141052, 64.0), (159.176361, 36.0), (159.22554, 124.0), (159.281006, 48.0), (159.356369, 52.0), (159.389023, 56.0), (159.416672, 104.0), (159.456879, 76.0), (159.498642, 52.0), (159.562271, 56.0), (159.591537, 184.0), (159.721603, 180.0), (159.803894, 60.0), (159.880066, 148.0), (159.947342, 56.0), (160.017822, 100.0), (160.060638, 100.0), (160.084579, 3600.0), (160.307495, 72.0), (160.36293, 48.0), (160.380585, 76.0), (160.400742, 108.0), (160.599945, 80.0), (160.839645, 72.0), (160.900223, 96.0), (160.935577, 68.0), (161.041641, 28.0), (161.092697, 524.0), (161.137634, 200.0), (161.163437, 72.0), (161.324646, 64.0), (161.376312, 92.0), (161.397964, 100.0), (161.463715, 88.0), (161.602829, 60.0), (162.101334, 128.0), (162.139664, 160.0), (162.274002, 136.0), (164.349457, 104.0), (169.075134, 640.0), (170.073029, 168.0), (170.69133, 116.0), (171.081604, 140.0), (173.099396, 804.0), (173.663284, 44.0), (174.106827, 224.0), (175.501465, 120.0), (183.080246, 144.0), (184.086121, 156.0), (184.780777, 212.0), (185.008102, 136.0), (185.096985, 164.0), (185.414398, 104.0), (186.10611, 188.0), (189.033615, 60.0), (193.296112, 140.0), (195.276871, 56.0), (196.337967, 168.0), (198.101639, 132.0), (199.109741, 452.0), (199.653778, 76.0), (201.661118, 88.0), (209.793762, 68.0), (211.113266, 152.0), (213.13002, 140.0), (214.122726, 148.0), (221.450729, 52.0), (223.963486, 160.0), (229.073685, 140.0), (237.153473, 204.0), (244.068726, 192.0), (250.072052, 36.0), (254.904343, 184.0), (255.107742, 160.0), (255.174179, 1908.0), (255.622986, 36.0), (256.103699, 68.0), (256.177216, 652.0), (256.253418, 72.0), (256.38089, 48.0), (257.155853, 72.0), (257.194183, 136.0), (257.848907, 164.0), (258.690125, 72.0), (258.907867, 52.0), (259.673462, 76.0), (260.19043, 160.0), (263.171753, 184.0), (267.623474, 72.0), (268.268555, 180.0), (269.139648, 192.0), (271.098999, 68.0), (295.189758, 108.0), (298.141296, 68.0), (313.520874, 120.0), (319.753937, 72.0), (319.892761, 72.0), (330.179871, 168.0), (330.212402, 160.0), (330.505432, 20.0), (333.271942, 116.0), (341.581818, 72.0), (347.533447, 96.0), (357.19458, 132.0), (362.31723, 96.0), (371.079132, 52.0), (383.14917, 144.0), (397.397644, 36.0), (406.988922, 100.0), (411.280365, 164.0), (429.301849, 120.0), (437.934662, 96.0), (530.959229, 108.0), (534.289368, 140.0), (541.981262, 76.0), (584.917725, 64.0), (618.186646, 72.0), (736.349548, 140.0), (737.267944, 72.0), (783.779358, 76.0), (822.652039, 212.0), (841.34967, 64.0), (885.986206, 116.0), (888.22699, 120.0), (891.504272, 164.0), (900.010498, 168.0), (900.583801, 180.0), (918.983398, 192.0), (927.473938, 168.0), (937.331421, 160.0), (964.797852, 168.0), (965.125488, 176.0), (974.882263, 36.0), (1004.882202, 120.0), (1024.784302, 168.0), (1029.606689, 192.0), (1033.890015, 176.0), (1042.939575, 172.0), (1049.267334, 112.0), (1054.308594, 152.0), (1060.638306, 176.0), (1069.7323, 136.0), (1081.272217, 148.0), (1100.711182, 204.0), (1102.785522, 168.0), (1109.44458, 192.0), (1112.848022, 48.0), (1124.157104, 124.0), (1138.442627, 64.0), (1142.663818, 192.0), (1144.750366, 192.0), (1157.614502, 128.0), (1157.838013, 192.0), (1160.324829, 156.0), (1165.442261, 128.0), (1168.073242, 144.0), (1173.044189, 72.0), (1179.289673, 188.0), (1180.896484, 96.0), (1181.012695, 172.0), (1181.3479, 128.0), (1182.894409, 132.0), (1187.046265, 116.0), (1201.773071, 216.0), (1209.921509, 172.0), (1209.969971, 72.0), (1210.814697, 192.0), (1216.24353, 164.0), (1222.888184, 156.0), (1231.945923, 120.0), (1234.385132, 168.0), (1235.434326, 192.0), (1242.439819, 148.0), (1244.257446, 148.0), (1244.84729, 140.0), (1245.345947, 176.0), (1255.586182, 160.0), (1261.036621, 156.0), (1264.247437, 172.0), (1273.052002, 196.0), (1281.644775, 152.0), (1281.965454, 164.0), (1290.76709, 240.0), (1297.619263, 116.0), (1302.254883, 80.0), (1303.138428, 180.0), (1306.546265, 176.0), (1312.077148, 180.0), (1313.800781, 232.0), (1319.911011, 196.0), (1324.941162, 136.0), (1327.093628, 116.0), (1327.282227, 36.0), (1327.623047, 216.0), (1331.324097, 148.0), (1332.275635, 220.0), (1332.762329, 184.0), (1335.641235, 164.0), (1341.415527, 128.0), (1344.57373, 52.0), (1348.685791, 140.0), (1356.811157, 176.0), (1360.633423, 256.0), (1363.115967, 60.0), (1368.75061, 68.0), (1374.13855, 48.0), (1375.525879, 128.0), (1389.468018, 208.0), (1391.375366, 176.0), (1395.766357, 196.0), (1399.859009, 176.0), (1401.423218, 216.0), (1407.405151, 140.0), (1408.644897, 144.0), (1409.324707, 128.0), (1410.296143, 204.0), (1413.093018, 168.0), (1416.409302, 144.0), (1416.56665, 112.0), (1420.907227, 108.0), (1421.597534, 156.0), (1427.351562, 44.0), (1428.096069, 216.0), (1432.401489, 184.0), (1436.871826, 172.0), (1437.890503, 112.0), (1438.81897, 124.0), (1444.790039, 208.0), (1447.900269, 140.0), (1449.104614, 108.0), (1456.030273, 164.0), (1459.373779, 64.0), (1461.731689, 168.0), (1465.676025, 164.0), (1480.02063, 72.0), (1486.41333, 72.0), (1496.02063, 88.0), (1500.812622, 228.0), (1503.913818, 60.0)]"
7254,CCMSLIB00001058866,4355,C1CC1NC2=NC(=NC(=N2)N)N,[M + H]+,Bruker Q-ToF (LCMS),P,,,167.10397077209052,"[(71.953247, 210.0), (79.950706, 203.0), (81.043671, 1216.0), (83.059242, 3666.0), (84.958038, 5288.0), (84.98951, 206.0), (85.050461, 7358.0), (85.107613, 277.0), (85.96283, 169.0), (93.018677, 512.0), (97.05233, 258.0), (97.961563, 161.0), (100.087708, 456.0), (102.970642, 675.0), (107.047722, 169.0), (108.055771, 5541.0), (109.026794, 423.0), (109.050842, 659.0), (110.044998, 1081.0), (112.063622, 369.0), (114.186264, 200.0), (116.952278, 367.0), (122.070488, 176.0), (125.08271, 10376.0), (127.072868, 1175.0), (128.658783, 343.0), (131.005585, 196.0), (134.04393, 161.0), (138.994614, 185.0), (139.074005, 2353.0), (140.094589, 357.0), (141.095352, 165.0), (149.43248, 358.0), (150.078918, 1287.0), (151.075729, 1071.0), (166.025391, 239.0), (166.954086, 240.0), (167.104568, 55567.0), (168.106415, 1112.0), (204.026077, 145.0), (231.880783, 165.0), (714.379639, 252.0), (850.541443, 193.0), (974.93335, 224.0)]"
7283,CCMSLIB00000847819,1661,C1C(OC2=CC=CC=C2C1=O)C3=CC=C(C=C3)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,241.0859206960905,"[(73.785439, 193.0), (77.566826, 177.0), (82.213028, 229.0), (82.904503, 146.0), (84.175438, 212.0), (85.965919, 198.0), (89.039551, 250.0), (91.008476, 155.0), (91.054062, 13887.0), (91.261337, 75.0), (91.63858, 102.0), (92.05896, 1281.0), (92.661186, 122.0), (92.701691, 133.0), (93.033478, 2119.0), (93.192604, 86.0), (94.03804, 331.0), (94.576096, 259.0), (94.929771, 113.0), (95.049255, 1410.0), (98.035469, 377.0), (100.148506, 96.0), (101.03614, 206.0), (102.968941, 118.0), (105.048073, 801.0), (106.066803, 135.0), (107.046257, 246.0), (108.054604, 122.0), (111.043716, 2055.0), (115.053329, 406.0), (116.826691, 239.0), (117.070412, 152.0), (118.041191, 151.0), (119.048782, 16923.0), (120.052757, 1062.0), (120.773888, 87.0), (120.827019, 207.0), (120.94606, 467.0), (120.981552, 179.0), (120.999191, 264.0), (121.02919, 94399.0), (121.073967, 548.0), (121.162727, 346.0), (121.207932, 151.0), (121.528938, 104.0), (121.997307, 101.0), (122.033058, 4756.0), (122.712379, 92.0), (122.837029, 85.0), (122.877495, 149.0), (122.904541, 150.0), (122.979263, 136.0), (123.044922, 1371.0), (128.060822, 366.0), (129.039307, 926.0), (129.073517, 223.0), (129.173599, 75.0), (129.934952, 120.0), (130.038055, 176.0), (131.047729, 157.0), (133.064972, 270.0), (133.98938, 149.0), (134.722366, 92.0), (139.036407, 623.0), (141.066879, 667.0), (147.044693, 25595.0), (148.048904, 1362.0), (151.050842, 126.0), (152.061707, 5613.0), (153.064743, 467.0), (157.039948, 681.0), (158.343521, 103.0), (162.972778, 186.0), (165.069702, 5018.0), (165.329788, 246.0), (166.076324, 2244.0), (166.180359, 170.0), (167.084686, 2832.0), (168.054291, 112.0), (168.08989, 741.0), (169.063339, 853.0), (169.430984, 179.0), (176.0625, 1331.0), (177.070557, 3783.0), (177.260223, 292.0), (178.080536, 246.0), (179.06282, 877.0), (180.062256, 170.0), (181.062943, 1388.0), (182.080276, 266.0), (193.072281, 141.0), (193.911407, 109.0), (194.075668, 1882.0), (195.080994, 9882.0), (196.083786, 1654.0), (197.060867, 1544.0), (198.065414, 915.0), (198.992859, 141.0), (199.043945, 144.0), (199.077209, 183.0), (205.071884, 461.0), (205.589722, 333.0), (209.065521, 176.0), (211.079926, 150.0), (213.088242, 785.0), (223.03688, 154.0), (223.076752, 7087.0), (224.07872, 618.0), (225.055145, 360.0), (226.062836, 7469.0), (227.068329, 447.0), (236.930939, 127.0), (239.275162, 183.0), (240.041504, 199.0), (240.603424, 248.0), (241.028549, 159.0), (241.086533, 31325.0), (241.134674, 323.0), (241.709152, 86.0), (242.008438, 122.0), (242.051605, 129.0), (242.089996, 3697.0), (242.189636, 173.0), (243.925262, 161.0), (254.423401, 86.0), (1287.584351, 248.0), (1592.969849, 213.0), (1632.847168, 216.0), (1821.347656, 296.0), (1824.345459, 381.0), (1888.878662, 173.0), (1950.82019, 260.0), (2000.9021, 243.0)]"
7293,CCMSLIB00003139334,7566,C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,,,447.0921878480905,"[(85.028564, 167.0), (103.055504, 335.0), (105.034912, 345.0), (116.061142, 161.0), (117.526489, 132.0), (123.000656, 361.0), (129.031647, 160.0), (141.021774, 208.0), (153.938782, 239.0), (156.052383, 144.0), (159.122574, 377.0), (160.003357, 133.0), (167.988464, 178.0), (169.012497, 1133.0), (170.014969, 135.0), (174.06308, 157.0), (185.009598, 104.0), (187.029953, 255.0), (201.041, 109.0), (203.024704, 149.0), (213.018433, 287.0), (213.04718, 155.0), (215.074097, 296.0), (215.109802, 171.0), (226.063095, 233.0), (233.040726, 109.0), (236.656219, 188.0), (239.034729, 322.0), (241.047379, 213.0), (243.108612, 155.0), (250.773209, 170.0), (256.925262, 227.0), (260.781494, 163.0), (261.0401, 235.0), (269.036835, 202.0), (269.433899, 190.0), (269.573151, 227.0), (269.849731, 216.0), (270.053986, 3895.0), (270.387329, 213.0), (270.539642, 217.0), (270.991058, 319.0), (271.060394, 97344.0), (271.300934, 209.0), (271.360657, 267.0), (271.424896, 91.0), (272.021088, 184.0), (272.063873, 10282.0), (273.066803, 375.0), (273.313599, 85.0), (273.720886, 101.0), (273.902283, 140.0), (274.364929, 115.0), (274.518524, 99.0), (285.077148, 2663.0), (286.078918, 235.0), (341.029968, 143.0), (401.088409, 231.0), (419.102325, 150.0), (429.127228, 137.0), (446.780609, 114.0), (447.002075, 384.0), (447.093994, 9708.0), (447.72467, 101.0), (448.099396, 3037.0), (449.103394, 158.0), (501.118286, 164.0), (1510.944458, 109.0)]"
7301,CCMSLIB00005435554,2539,CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,[M + H]+,Orbitrap (LCMS),P,,,500.3040356120906,"[(50.116299, 1654.987183), (52.609741, 1667.591187), (91.882034, 1931.228271), (126.021622, 10215.422852), (130.467361, 2080.718506), (246.661774, 2350.241699), (285.364685, 2187.143555), (313.548737, 2228.955566), (335.491333, 2169.395752), (339.270844, 2712.941406), (435.043488, 2433.32373), (441.606323, 2166.862061), (464.284363, 11879.65918)]"
7309,CCMSLIB00000079484,7577,COC1=CC(=C(C=C1)NC(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)OC,[M + H]+,Unknown (LCMS),P,,,370.1761326680906,"[(94.951141, 124.0), (95.065277, 144.0), (95.110237, 152.0), (95.127708, 76.0), (95.176247, 204.0), (95.193718, 56.0), (95.269463, 172.0), (95.438545, 104.0), (95.514389, 172.0), (95.876526, 84.0), (95.936394, 184.0), (95.954491, 92.0), (96.044945, 540.0), (96.077354, 148.0), (96.116379, 160.0), (96.194443, 68.0), (96.247154, 176.0), (96.348709, 188.0), (96.405373, 220.0), (96.425957, 192.0), (96.497238, 128.0), (96.518745, 184.0), (96.612259, 256.0), (96.645653, 136.0), (96.816185, 128.0), (96.847519, 52.0), (96.8769, 152.0), (96.933716, 140.0), (96.994469, 232.0), (97.017998, 80.0), (97.286751, 136.0), (97.432068, 104.0), (97.510666, 116.0), (97.579468, 124.0), (97.595192, 176.0), (97.742714, 168.0), (97.780106, 204.0), (97.93454, 172.0), (98.063705, 220.0), (98.118896, 72.0), (98.1465, 164.0), (98.162277, 104.0), (98.35759, 180.0), (98.434586, 168.0), (98.50766, 188.0), (98.546875, 232.0), (98.576805, 116.0), (98.695404, 140.0), (98.735886, 272.0), (98.756706, 172.0), (98.855629, 140.0), (98.984291, 184.0), (99.089264, 224.0), (99.113045, 276.0), (99.204208, 188.0), (99.539505, 64.0), (99.559357, 148.0), (99.708359, 124.0), (99.845528, 196.0), (100.183899, 104.0), (100.201828, 248.0), (100.219757, 152.0), (100.264015, 172.0), (100.313423, 224.0), (100.383202, 220.0), (100.472961, 436.0), (100.524834, 96.0), (100.588699, 60.0), (100.638611, 140.0), (100.72448, 388.0), (100.75045, 80.0), (100.806389, 120.0), (100.828377, 176.0), (100.856354, 176.0), (100.962318, 184.0), (101.002319, 128.0), (101.016319, 120.0), (101.072334, 160.0), (101.154388, 180.0), (101.204437, 104.0), (101.440834, 68.0), (101.48494, 188.0), (101.541084, 228.0), (101.660347, 172.0), (101.709656, 148.0), (101.844147, 172.0), (101.934753, 120.0), (102.029015, 176.0), (102.085312, 152.0), (102.290527, 176.0), (102.393211, 124.0), (102.529915, 196.0), (102.588661, 212.0), (102.73587, 68.0), (102.812538, 176.0), (102.828682, 132.0), (102.889236, 196.0), (102.943756, 176.0), (103.002327, 164.0), (103.053299, 496.0), (103.277214, 144.0), (103.424919, 216.0), (103.46743, 136.0), (103.584877, 160.0), (103.609184, 228.0), (103.658501, 132.0), (103.726631, 88.0), (103.751045, 168.0), (103.785515, 172.0), (103.852432, 188.0), (103.949814, 112.0), (104.014755, 156.0), (104.049034, 676.0), (104.183296, 168.0), (104.207672, 68.0), (104.360107, 100.0), (104.384506, 148.0), (104.585915, 144.0), (104.763069, 156.0), (104.836174, 204.0), (104.889404, 120.0), (105.064888, 396.0), (105.095375, 164.0), (105.126373, 208.0), (105.146393, 144.0), (105.185173, 220.0), (105.28521, 116.0), (105.377129, 200.0), (105.401649, 184.0), (105.428215, 128.0), (105.483398, 144.0), (105.599945, 136.0), (105.66964, 168.0), (105.73497, 140.0), (105.845512, 324.0), (105.872131, 192.0), (106.005287, 148.0), (106.029381, 188.0), (106.064445, 908.0), (106.11132, 136.0), (106.139969, 176.0), (106.179535, 188.0), (106.218811, 188.0), (106.239014, 148.0), (106.3293, 192.0), (106.67025, 80.0), (106.723701, 152.0), (106.762352, 160.0), (106.780205, 208.0), (107.04451, 184.0), (107.06945, 164.0), (107.100288, 136.0), (107.170334, 168.0), (107.221848, 44.0), (107.256889, 244.0), (107.285744, 200.0), (107.502312, 136.0), (107.61171, 108.0), (107.774872, 124.0), (108.044655, 968.0), (108.062584, 180.0), (108.227837, 32.0), (108.314819, 52.0), (108.341751, 72.0), (108.405975, 48.0), (108.421555, 224.0), (108.451569, 200.0), (108.47644, 212.0), (108.511688, 152.0), (108.561447, 116.0), (108.578041, 164.0), (108.619522, 152.0), (108.727409, 104.0), (108.779297, 76.0), (108.912186, 148.0), (108.932961, 84.0), (108.984894, 236.0), (109.003593, 192.0), (109.052322, 1092.0), (109.084648, 116.0), (109.14286, 212.0), (109.203171, 172.0), (109.287277, 200.0), (109.594528, 168.0), (109.640366, 136.0), (109.748764, 120.0), (109.915627, 116.0), (110.059769, 844.0), (110.127182, 200.0), (110.180786, 140.0), (110.25573, 152.0), (110.391769, 224.0), (110.437897, 28.0), (110.532036, 152.0), (110.649239, 252.0), (110.772797, 44.0), (110.820976, 148.0), (110.915283, 200.0), (110.971313, 132.0), (111.063927, 148.0), (111.133377, 184.0), (111.204727, 100.0), (111.271896, 52.0), (111.366219, 144.0), (111.375618, 184.0), (111.408401, 160.0), (111.509262, 112.0), (111.547096, 168.0), (111.58493, 188.0), (111.702698, 116.0), (111.723732, 164.0), (111.953156, 132.0), (112.085861, 256.0), (112.178589, 104.0), (112.353622, 208.0), (112.442245, 164.0), (112.590019, 152.0), (112.619591, 172.0), (112.674507, 184.0), (112.695641, 144.0), (112.723106, 180.0), (112.740013, 180.0), (112.807648, 216.0), (112.839638, 208.0), (113.079308, 228.0), (113.190582, 156.0), (113.251991, 228.0), (113.313423, 196.0), (113.482979, 176.0), (113.521141, 168.0), (113.663261, 152.0), (113.69297, 176.0), (113.826706, 140.0), (113.89679, 64.0), (113.92379, 208.0), (114.190918, 176.0), (114.241142, 244.0), (114.449715, 128.0), (114.554062, 196.0), (114.626503, 100.0), (114.690437, 172.0), (114.765053, 132.0), (114.86528, 140.0), (114.963425, 192.0), (115.033852, 196.0), (115.054771, 884.0), (115.153427, 196.0), (115.211098, 112.0), (115.230324, 156.0), (115.31118, 148.0), (115.367096, 176.0), (115.452621, 120.0), (115.640884, 168.0), (115.674423, 60.0), (115.739357, 100.0), (115.771477, 124.0), (115.915001, 224.0), (116.049583, 576.0), (116.109665, 168.0), (116.137955, 176.0), (116.178711, 180.0), (116.202309, 184.0), (116.234497, 116.0), (116.438431, 224.0), (116.496422, 180.0), (116.668335, 112.0), (116.700584, 164.0), (116.788757, 140.0), (116.853287, 132.0), (117.021164, 252.0), (117.057617, 1916.0), (117.16761, 168.0), (117.340019, 112.0), (117.37883, 108.0), (117.415489, 128.0), (117.430588, 148.0), (117.506081, 108.0), (117.581604, 128.0), (117.70681, 108.0), (117.791039, 208.0), (117.819122, 168.0), (117.860168, 112.0), (117.98336, 184.0), (118.000656, 40.0), (118.063202, 1344.0), (118.115273, 176.0), (118.279716, 104.0), (118.30497, 180.0), (118.342499, 228.0), (118.38147, 80.0), (118.561272, 136.0), (118.589447, 152.0), (118.65448, 100.0), (118.691338, 196.0), (118.731239, 140.0), (118.762901, 148.0), (118.780251, 136.0), (118.87571, 108.0), (118.8909, 208.0), (118.923454, 148.0), (119.071014, 220.0), (119.076477, 356.0), (119.264458, 172.0), (119.35453, 240.0), (119.447098, 44.0), (119.551529, 132.0), (119.686493, 144.0), (119.806274, 192.0), (119.834595, 204.0), (119.928299, 272.0), (120.034744, 184.0), (120.080536, 492.0), (120.231453, 188.0), (120.262001, 172.0), (120.417015, 120.0), (120.480362, 208.0), (120.506577, 168.0), (120.534981, 144.0), (120.567764, 128.0), (120.795143, 152.0), (121.038071, 120.0), (121.084061, 64.0), (121.187012, 196.0), (121.368935, 168.0), (121.513687, 192.0), (121.608047, 44.0), (121.834213, 124.0), (121.880348, 224.0), (122.058334, 996.0), (122.159554, 132.0), (122.271255, 240.0), (122.377426, 160.0), (122.420914, 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7398,CCMSLIB00000079079,7632,C1C2CC3CC(CC1N3CC2=O)OC(=O)C4=CNC5=CC=CC=C54,[M + H]+,Q-ToF (LCMS),P,,,325.1546689520905,"[(46.674191, 164.0), (46.90427, 204.0), (47.065254, 148.0), (47.504578, 176.0), (47.810696, 116.0), (47.891251, 172.0), (48.342289, 184.0), (50.176334, 172.0), (50.494049, 144.0), (50.529411, 184.0), (50.754616, 164.0), (52.953037, 176.0), (53.356438, 192.0), (54.03022, 200.0), (54.106319, 148.0), (54.546413, 200.0), (54.840801, 148.0), (55.003052, 156.0), (55.288303, 184.0), (55.44825, 196.0), (56.309677, 192.0), (56.601292, 152.0), (56.95372, 220.0), (57.867592, 148.0), (58.327255, 196.0), (60.801739, 148.0), (61.056526, 160.0), (61.667683, 176.0), (61.794346, 140.0), (62.090405, 244.0), (62.258324, 192.0), (62.706699, 172.0), (63.985039, 196.0), (64.25119, 152.0), (64.749901, 164.0), (65.268234, 140.0), (65.43396, 160.0), (65.487099, 140.0), (67.367119, 184.0), (68.089462, 152.0), (68.606125, 180.0), (68.881706, 164.0), (70.042854, 188.0), (70.06617, 192.0), 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(1296.102905, 172.0), (1307.348022, 212.0), (1315.398682, 160.0), (1402.581177, 172.0), (1421.675293, 172.0), (1431.440308, 232.0), (1455.88855, 180.0), (1456.146851, 200.0), (1464.901611, 188.0), (1495.7229, 224.0), (1504.57251, 144.0), (1507.376221, 164.0), (1543.647217, 156.0), (1544.171143, 156.0), (1552.864624, 144.0), (1574.231445, 144.0), (1574.863159, 200.0), (1628.829102, 196.0), (1652.789185, 172.0), (1701.119507, 140.0), (1704.725098, 148.0), (1710.482178, 168.0), (1712.705444, 148.0), (1718.145996, 144.0), (1721.505249, 208.0), (1733.94751, 188.0), (1748.306519, 188.0), (1759.165894, 168.0), (1769.68396, 220.0), (1782.534058, 224.0), (1784.593384, 160.0), (1785.274536, 264.0), (1791.241821, 164.0), (1800.680054, 144.0), (1820.531128, 264.0), (1823.666016, 156.0), (1832.788818, 164.0), (1846.10498, 160.0), (1900.147095, 148.0), (1905.442993, 180.0), (1906.824585, 180.0), (1914.69812, 208.0), (1915.333862, 140.0), (1917.076416, 184.0), (1928.054688, 148.0), (1943.501587, 204.0), (1945.002197, 140.0), (1947.645264, 184.0), (1967.652588, 188.0), (1970.098877, 156.0), (1991.846069, 204.0), (1999.127563, 152.0)]"
7432,CCMSLIB00000086073,7654,CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O,[M + H]+,Q-ToF (LCMS),P,,,230.15394068009053,"[(44.911221, 260.0), (44.932648, 124.0), (44.941986, 44.0), (44.955616, 280.0), (44.990032, 220.0), (45.019211, 136.0), (45.04879, 132.0), (45.062149, 124.0), (45.090424, 200.0), (45.128975, 60.0), (45.138336, 92.0), (45.16415, 276.0), (45.196125, 196.0), (45.244034, 204.0), (45.26651, 132.0), (45.268578, 168.0), (45.308315, 108.0), (45.332432, 236.0), (45.343151, 148.0), (45.352535, 164.0), (45.361916, 132.0), (45.382362, 224.0), (45.393845, 184.0), (45.418236, 196.0), (45.439697, 204.0), (45.471901, 196.0), (45.500835, 184.0), (45.513515, 264.0), (45.526844, 108.0), (45.590084, 76.0), (45.617126, 100.0), (45.638474, 188.0), (45.65461, 64.0), (45.694962, 188.0), (45.799961, 168.0), (45.829205, 136.0), (45.851158, 68.0), (45.886208, 180.0), (45.899689, 208.0), (45.918568, 144.0), (45.95351, 164.0), (45.998173, 80.0), (46.007626, 144.0), (46.080925, 184.0), (46.112984, 128.0), 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7471,CCMSLIB00000078722,7683,CC(C)C(C(C)O)(C(=O)OCC1CC[N+]2(C1CCC2)[O-])O,[M + H]+,Unknown (LCMS),P,,,302.194336,"[(94.971191, 168.0), (95.378944, 220.0), (95.709671, 152.0), (95.770042, 156.0), (96.080353, 444.0), (96.390434, 192.0), (96.628975, 148.0), (96.70388, 256.0), (96.760101, 160.0), (96.779678, 204.0), (96.946182, 144.0), (97.087135, 532.0), (97.167747, 268.0), (97.336548, 180.0), (97.759186, 184.0), (97.979713, 56.0), (98.054588, 140.0), (98.091599, 180.0), (98.571632, 172.0), (98.636848, 52.0), (98.66848, 92.0), (98.903885, 236.0), (99.060318, 160.0), (99.772743, 96.0), (100.07074, 164.0), (100.931137, 184.0), (101.181236, 120.0), (101.33345, 148.0), (101.834946, 32.0), (101.85704, 152.0), (101.875122, 172.0), (101.963531, 172.0), (101.987648, 144.0), (102.484718, 172.0), (102.74279, 160.0), (102.82148, 140.0), (102.845703, 132.0), (102.9729, 136.0), (102.989059, 156.0), (103.788437, 120.0), (103.839134, 148.0), (103.895927, 44.0), (104.188271, 220.0), (104.269547, 160.0), 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(1103.397705, 188.0), (1107.944336, 248.0), (1113.316895, 220.0), (1115.010986, 108.0), (1124.308105, 216.0), (1130.40271, 60.0), (1140.301147, 164.0), (1144.721069, 124.0), (1147.611694, 188.0), (1154.844238, 180.0), (1158.797607, 196.0), (1164.536499, 172.0), (1169.601929, 208.0), (1175.995361, 108.0), (1177.599854, 84.0), (1178.617798, 88.0), (1180.572754, 192.0), (1186.46814, 136.0), (1188.793335, 176.0), (1192.907471, 72.0), (1197.283447, 184.0), (1203.116699, 104.0), (1203.59314, 208.0), (1209.538696, 184.0), (1210.473267, 172.0), (1211.290527, 136.0), (1226.668457, 156.0), (1227.567749, 180.0), (1227.700317, 180.0), (1229.018677, 156.0), (1234.671631, 224.0), (1236.971924, 84.0), (1237.167847, 196.0), (1249.32251, 120.0), (1250.286499, 204.0), (1254.195435, 148.0), (1257.044678, 164.0), (1260.568359, 152.0), (1261.748779, 108.0), (1267.83606, 244.0), (1271.325195, 156.0), (1280.325195, 68.0), (1281.201294, 164.0), (1283.603271, 84.0), (1284.780151, 92.0), (1284.965576, 32.0), (1294.450562, 196.0), (1295.023438, 56.0), (1295.266968, 112.0), (1295.933228, 232.0), (1296.477783, 144.0), (1300.343384, 152.0), (1300.946411, 168.0), (1303.237427, 108.0), (1305.65271, 148.0), (1307.947876, 164.0), (1308.847778, 140.0), (1311.340332, 124.0), (1315.964233, 116.0), (1317.560425, 156.0), (1321.240234, 176.0), (1329.652832, 216.0), (1330.197144, 52.0), (1330.327881, 200.0), (1336.636475, 212.0), (1338.73291, 52.0), (1341.144409, 92.0), (1343.244385, 60.0), (1347.815552, 152.0), (1358.144409, 164.0), (1359.457642, 124.0), (1363.136719, 64.0), (1363.783447, 180.0), (1364.893555, 168.0), (1365.709839, 260.0), (1365.842163, 140.0), (1366.209961, 148.0), (1366.327759, 124.0), (1366.872192, 236.0), (1366.960449, 212.0), (1367.15918, 100.0), (1370.200195, 164.0), (1370.568604, 128.0), (1371.747803, 156.0), (1373.089722, 188.0), (1373.945312, 44.0), (1375.015259, 204.0), (1376.137329, 212.0), (1376.432617, 156.0), (1377.052979, 164.0), (1385.011475, 112.0), (1386.308105, 180.0), (1387.004761, 168.0), (1388.361572, 100.0), (1391.05481, 156.0), (1398.666626, 200.0), (1400.751465, 72.0), (1400.870728, 56.0), (1401.675293, 140.0), (1403.866943, 188.0), (1405.657227, 148.0), (1408.973022, 200.0), (1410.242676, 236.0), (1413.144165, 160.0), (1415.584351, 180.0), (1417.831665, 160.0), (1418.056519, 136.0), (1419.02356, 148.0), (1419.795898, 132.0), (1421.311157, 224.0), (1421.506348, 148.0), (1422.241821, 164.0), (1423.653198, 168.0), (1423.833496, 52.0), (1426.673706, 156.0), (1426.959473, 212.0), (1427.17749, 112.0), (1428.674072, 188.0), (1430.999634, 96.0), (1432.792114, 164.0), (1436.833008, 120.0), (1437.119751, 156.0), (1439.535156, 148.0), (1443.857788, 132.0), (1444.107422, 132.0), (1446.233521, 180.0), (1446.311768, 132.0), (1446.453003, 216.0), (1447.126831, 132.0), (1451.475952, 72.0), (1453.546875, 164.0), (1456.241821, 44.0), (1457.039429, 108.0), (1457.753662, 88.0), (1458.072876, 228.0), (1459.281494, 168.0), (1462.781006, 48.0), (1463.816406, 144.0), (1463.930664, 188.0), (1464.014404, 164.0), (1466.002686, 180.0), (1466.719116, 140.0), (1468.244019, 120.0), (1468.709229, 212.0), (1471.685547, 152.0), (1475.589722, 188.0), (1476.423218, 144.0), (1478.136719, 112.0), (1480.831421, 184.0), (1482.509277, 220.0), (1483.796997, 136.0), (1484.195679, 68.0), (1484.418091, 180.0), (1488.869019, 156.0), (1489.421997, 208.0), (1490.927856, 180.0), (1493.080444, 136.0), (1495.858032, 136.0), (1496.797363, 152.0), (1496.851196, 56.0), (1500.194946, 68.0), (1504.175415, 184.0)]"
7480,CCMSLIB00004679934,7688,CCC1=CN2CCC3=C4C=CC=CC4=NC3=C2C=C1,[M + H]+,Q-ToF (LCMS),P,,,249.1386,"[(101.038651, 8327.492188), (101.127472, 463.212585), (102.046043, 23134.869141), (102.136017, 1279.897949), (102.164795, 507.022491), (103.05188, 5362.200195), (104.049927, 3454.563965), (105.056999, 1123.244995), (106.065018, 9418.199219), (107.071831, 2130.61792), (108.079895, 922.302002), (113.038635, 2707.572021), (114.042915, 4847.748047), (115.054184, 97011.921875), (115.149521, 2367.655029), (116.055809, 28338.449219), (116.148468, 1534.811035), (117.057846, 33256.148438), (117.152405, 1887.43103), (118.059059, 4309.509766), (118.064903, 1488.906006), (120.080322, 1826.64502), (125.03878, 1245.859009), (126.045265, 2578.461914), (127.053978, 9043.128906), (128.051056, 25316.710938), (128.149872, 1404.512939), (129.057419, 9830.021484), (129.156693, 549.222107), (130.064957, 11306.69043), (130.166779, 613.218628), (131.071213, 2442.196045), (132.080017, 2533.396973), (133.076645, 2963.197021), (138.046432, 1273.602051), (139.054123, 15939.660156), (139.158356, 834.300415), (140.051041, 23336.550781), (140.154968, 1308.890991), (141.05751, 12949.169922), (141.160889, 721.089417), (142.064713, 27287.189453), (142.169846, 1380.090942), (142.206406, 572.962585), (143.072861, 31592.099609), (143.177643, 1656.508057), (144.077271, 4121.887207), (146.095184, 821.510376), (149.037704, 511.919708), (150.046524, 2946.113037), (151.054321, 20984.759766), (151.162964, 1152.546021), (152.061478, 31302.210938), (152.169998, 1061.13501), (153.066269, 12517.830078), (154.065796, 15313.839844), (154.175293, 861.293213), (155.066483, 3982.690918), (156.078278, 1769.276001), (157.078796, 834.943481), (162.046356, 432.026215), (163.055023, 10574.429688), (163.167679, 547.84552), (164.060944, 25143.960938), (164.173462, 767.028992), (165.069931, 90075.273438), (165.181747, 534.717285), (166.068558, 30423.810547), (166.178955, 1094.109985), (167.072723, 45527.460938), (167.184799, 1265.490967), (168.078094, 15011.280273), (168.190445, 639.601318), (169.079636, 2988.028076), (175.052597, 1418.322998), (176.059525, 6870.787109), (177.062973, 12141.150391), (177.177353, 677.111023), (178.073212, 42481.0), (178.186279, 969.352783), (179.078979, 30673.800781), (179.187302, 443.960114), (179.200043, 503.794403), (180.080902, 43034.089844), (180.200241, 1700.090942), (181.084534, 10866.669922), (182.083939, 531.564087), (182.09259, 1634.142944), (187.054764, 695.232971), (188.059723, 1910.279053), (189.068481, 12674.75), (189.18692, 689.231628), (190.066162, 49351.609375), (191.07309, 93937.789062), (192.077988, 56919.519531), (192.20163, 429.498505), (193.082962, 17937.839844), (194.090927, 5162.711914), (195.097275, 2486.166016), (196.108551, 1126.094971), (201.058014, 1185.280029), (202.066666, 3950.862061), (203.072067, 11194.25), (203.193542, 556.15332), (204.081192, 75109.367188), (205.081192, 80059.59375), (205.200745, 1713.880005), (206.09404, 86663.867188), (206.211746, 916.016296), (207.09697, 49551.449219), (207.221848, 1176.485962), (208.101776, 10800.339844), (209.107651, 1070.116943), (214.065796, 3311.471924), (215.072189, 4989.035156), (216.076904, 31924.960938), (216.20726, 695.01001), (217.082718, 69874.71875), (217.212387, 1222.188965), (217.261017, 469.103302), (218.085495, 193401.59375), (218.215607, 648.97937), (219.091629, 408457.1875), (219.220688, 13205.320312), (220.098007, 114958.796875), (221.104477, 13009.820312), (221.232529, 695.291809), (222.123886, 4937.460938), (223.125778, 3637.60791), (224.123978, 726.789001), (229.07756, 5022.64502), (230.085266, 16317.379883), (231.092499, 52489.640625), (231.225479, 988.510376), (232.100311, 71998.34375), (232.232193, 1159.031982), (233.10817, 157145.59375), (234.114914, 419468.8125), (234.248932, 26202.539062), (235.119278, 77340.273438), (236.122055, 520.826599), (245.109131, 541.228577), (246.114227, 422.385803), (247.123642, 31725.570312), (247.261459, 1157.454956), (248.129013, 14528.980469), (248.265457, 798.039795), (249.138748, 240882.796875), (249.276581, 12719.910156), (250.142792, 57105.230469)]"
7568,CCMSLIB00003137686,7743,CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC,[M + H]+,Unknown (LCMS),P,,,594.4129309620905,"[(123.135704, 7.849785), (124.095963, 10.415471), (124.963364, 335.684967), (135.095886, 9.277283), (138.452026, 12.956549), (150.822495, 14.832116), (155.166061, 9.117375), (166.146713, 33.815262), (169.033737, 11.998858), (171.172302, 18.357418), (177.137299, 52.418964), (181.192383, 28.37257), (184.028656, 25374.417969), (184.80954, 649.584778), (185.82196, 9.213947), (191.159592, 8.943736), (196.259521, 28.697687), (207.180161, 28.45055), (211.086578, 13.882466), (213.031219, 10.297197), (220.10907, 11.629082), (235.213074, 14.080191), (236.969849, 30.203888), (239.138855, 44.715942), (244.107025, 13.665217), (255.016815, 21.475668), (258.029572, 9.741053), (261.18222, 52.812775), (262.264282, 20.3587), (263.93158, 16.263828), (270.256683, 21.156618), (273.274567, 10.048048), (277.218384, 25.960501), (279.294128, 14.594965), (280.170319, 11.431059), (282.974548, 11.41175), (288.070648, 6.543168), (289.867065, 22.948177), (296.275543, 60.581055), (297.278992, 31.015144), (298.177795, 19.830561), (310.255341, 43.124805), (311.253693, 28.932888), (312.197968, 57.122532), (313.180695, 22.007723), (314.306824, 8.331433), (315.217133, 4.316319), (323.632538, 4.723472), (338.22641, 18.299414), (339.290619, 28.309422), (341.438416, 30.673805), (343.274658, 63.942165), (349.505615, 34.2756), (353.375732, 8.051813), (355.442261, 39.043877), (357.34848, 7.643812), (360.048401, 9.150208), (362.526642, 22.327862), (364.437927, 14.724052), (378.200348, 7.690839), (388.285553, 36.456787), (394.063324, 24.862358), (399.266479, 31.653101), (400.228455, 40.351681), (401.317932, 12.435774), (404.306641, 5.863715), (408.340393, 40.518143), (409.253448, 42.899273), (412.344452, 162.965622), (421.231354, 7.59424), (422.341736, 69.15097), (431.320343, 12.539204), (434.223297, 10.776794), (434.939453, 18.703335), (436.329315, 8.308537), (440.39325, 124.054199), (446.150726, 15.725384), (447.212067, 26.841112), (450.193726, 44.208488), (460.320435, 44.048801), (463.204834, 32.896328), (464.524109, 36.983036), (468.467377, 21.146317), (474.454163, 20.246576), (475.218842, 18.914837), (476.256958, 10.888361), (477.320709, 8.005038), (480.386139, 31.502455), (487.246979, 116.307518), (489.337372, 44.766972), (492.336273, 43.194046), (495.306976, 34.110657), (496.393005, 26.910965), (497.582764, 13.546605), (498.820068, 89.479294), (500.546661, 26.476765), (504.454163, 11.822907), (506.284576, 58.869362), (513.306824, 28.987343), (515.224731, 35.639881), (516.477905, 37.814434), (517.339233, 9.453592), (517.97229, 19.010576), (518.957581, 13.952822), (520.321594, 30.710495), (521.553833, 8.448091), (524.916016, 46.661736), (529.617432, 27.387131), (530.529419, 41.841068), (531.421936, 99.372986), (532.354004, 32.927689), (533.668091, 35.324398), (534.457764, 9.73256), (535.37439, 78.943527), (536.544678, 103.585716), (538.063049, 26.299435), (539.209839, 19.867165), (540.400146, 14.518431), (541.571045, 10.319386), (546.560242, 15.881674), (547.249329, 8.326354), (548.662537, 32.175636), (549.43335, 174.669495), (550.451294, 7.549596), (551.473267, 22.307491), (552.252502, 9.348639), (559.414551, 6.465285), (560.622559, 31.649723), (565.461914, 15.138119), (575.779419, 55.040409), (576.407532, 553.345581), (577.341614, 331.240387), (578.163879, 12.661789), (580.957031, 84.464661), (585.592651, 76.053215), (594.069031, 235.850906), (594.82843, 304.800537), (595.795776, 44.231064)]"
7667,CCMSLIB00003134978,2147,C1=CC2=C(C=C1O)C(=CN2)CCN,[M + H]+,Q-ToF (LCMS),P,,,177.10223945609053,"[(84.077065, 208.0), (93.044647, 200.0), (105.067795, 212.0), (106.033394, 156.0), (107.055275, 204.0), (111.010506, 120.0), (115.053879, 984.0), (116.052132, 196.0), (116.981827, 128.0), (117.058533, 604.0), (130.063934, 252.0), (131.043243, 196.0), (131.071548, 120.0), (132.048996, 168.0), (132.08136, 860.0), (133.053864, 324.0), (134.056747, 148.0), (136.056839, 172.0), (140.048508, 188.0), (142.064209, 568.0), (143.059692, 156.0), (143.070984, 252.0), (144.05423, 136.0), (144.070938, 152.0), (144.976883, 140.0), (145.051102, 140.0), (146.058624, 176.0), (148.079285, 160.0), (149.005005, 124.0), (158.055496, 128.0), (159.064758, 508.0), (160.076126, 1668.0), (161.076828, 128.0), (168.372681, 120.0), (172.051056, 132.0)]"
7696,CCMSLIB00000085019,7821,C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2,[M + H]+,Q-ToF (LCMS),P,,,195.09167477209053,"[(45.089058, 132.0), (45.169285, 216.0), (45.198719, 128.0), (45.466747, 60.0), (45.54731, 148.0), (45.587616, 128.0), (45.696541, 176.0), (45.828495, 144.0), (45.856796, 164.0), (45.893192, 216.0), (45.906681, 200.0), (45.916119, 148.0), (46.009232, 180.0), (46.033535, 196.0), (46.075409, 168.0), (46.129467, 192.0), (46.237679, 152.0), (46.285065, 124.0), (46.331116, 144.0), (46.350086, 124.0), (46.374481, 172.0), (46.564438, 152.0), (46.583454, 172.0), (46.605194, 196.0), (46.816048, 176.0), (46.903248, 128.0), (46.978252, 88.0), (47.00827, 152.0), (47.103848, 136.0), (47.228241, 160.0), (47.25013, 208.0), (47.373344, 108.0), (47.454208, 192.0), (47.47752, 156.0), (47.536514, 196.0), (47.65873, 204.0), (47.821007, 156.0), (47.953236, 88.0), (48.114635, 108.0), (48.150539, 160.0), (48.229298, 132.0), (48.279076, 168.0), (48.506153, 92.0), (48.52972, 136.0), (48.600464, 176.0), (48.646263, 172.0), (48.82597, 196.0), (48.927097, 272.0), (48.97723, 140.0), (48.995338, 152.0), (49.375031, 96.0), (49.505184, 116.0), (49.519192, 176.0), (49.610275, 96.0), (49.740742, 156.0), (49.909336, 116.0), (50.000778, 112.0), (50.040195, 228.0), (50.090897, 60.0), (50.14867, 136.0), (50.174046, 168.0), (50.299603, 120.0), (50.339134, 188.0), (50.430969, 80.0), (50.452175, 168.0), (50.527134, 140.0), (50.648884, 132.0), (50.76936, 200.0), (50.817589, 212.0), (50.839676, 180.0), (50.850231, 196.0), (51.143036, 92.0), (51.34679, 56.0), (51.3582, 204.0), (51.435253, 68.0), (51.827129, 176.0), (52.390354, 180.0), (52.537407, 128.0), (52.905941, 144.0), (53.007332, 204.0), (53.282955, 184.0), (53.323715, 84.0), (53.365871, 56.0), (53.453148, 160.0), (53.479347, 192.0), (53.851162, 120.0), (53.927242, 172.0), (54.106434, 196.0), (54.164188, 148.0), (54.43259, 244.0), (54.597187, 172.0), (54.616306, 144.0), (54.779705, 168.0), (54.859287, 168.0), (55.295048, 84.0), (55.339458, 132.0), (55.43042, 108.0), (55.708759, 196.0), (55.796444, 76.0), (55.900566, 76.0), (55.916935, 36.0), (56.036072, 104.0), (56.062893, 188.0), (56.111179, 260.0), (56.300102, 136.0), (56.516865, 76.0), (56.728043, 176.0), (56.744785, 144.0), (56.815025, 128.0), (56.944122, 148.0), (57.046303, 204.0), (57.0854, 132.0), (57.330788, 112.0), (57.425774, 148.0), (57.446892, 116.0), (57.640152, 132.0), (57.823147, 112.0), (57.901875, 124.0), (57.973083, 172.0), (58.152046, 96.0), (58.176334, 192.0), (58.19138, 176.0), (58.214294, 36.0), (58.265942, 120.0), (58.284172, 136.0), (58.373863, 204.0), (58.530602, 68.0), (58.66468, 188.0), (58.722626, 200.0), (58.852345, 160.0), (58.940941, 148.0), (58.962334, 160.0), (58.994434, 224.0), (59.064781, 120.0), (59.081608, 120.0), (59.10762, 196.0), (59.174969, 116.0), (59.254616, 108.0), (59.317448, 164.0), (59.417244, 224.0), (59.72723, 136.0), (59.795158, 112.0), (59.855198, 168.0), (59.876759, 164.0), (59.932217, 120.0), (60.678776, 116.0), (60.781147, 132.0), (60.829262, 112.0), (60.866524, 152.0), (61.040565, 140.0), (61.146355, 108.0), (61.327034, 128.0), (61.481441, 188.0), (61.604797, 116.0), (61.697094, 204.0), (61.801796, 172.0), (61.94857, 220.0), (62.090042, 144.0), (62.17947, 196.0), (62.242268, 52.0), (62.424557, 104.0), (62.448147, 120.0), (62.503208, 144.0), (62.514225, 120.0), (62.632309, 108.0), (62.67012, 156.0), (62.708618, 192.0), (62.752083, 244.0), (62.791508, 124.0), (62.821476, 220.0), (62.85619, 164.0), (63.200668, 128.0), (63.401787, 100.0), (63.619095, 140.0), (63.657204, 192.0), (63.731861, 176.0), (63.83519, 136.0), (63.894043, 184.0), (63.917908, 180.0), (63.976799, 120.0), (64.027756, 144.0), (64.129723, 140.0), (64.174362, 196.0), (64.297195, 224.0), (64.471275, 216.0), (64.752861, 176.0), (65.240677, 288.0), (65.25193, 164.0), (65.346832, 116.0), (65.375793, 124.0), (65.42569, 120.0), (65.615807, 104.0), (65.693214, 188.0), (65.849792, 164.0), (65.895027, 116.0), (65.967751, 204.0), (66.019493, 136.0), (66.231522, 308.0), (66.244484, 152.0), (66.263924, 172.0), (66.538025, 152.0), (66.666351, 228.0), (66.772026, 88.0), (66.789917, 88.0), (66.820831, 164.0), (66.960823, 140.0), (67.068367, 112.0), (67.122169, 136.0), (67.17762, 164.0), (67.20536, 144.0), (67.321144, 176.0), (67.519005, 108.0), (67.530457, 168.0), (67.554993, 172.0), (67.589355, 188.0), (67.676109, 192.0), (67.979362, 128.0), (68.048309, 128.0), (68.086075, 116.0), (68.163292, 64.0), (68.587914, 76.0), (68.655518, 192.0), (68.678604, 188.0), (68.734703, 108.0), (68.74955, 180.0), (68.908073, 248.0), (69.056862, 196.0), (69.16938, 168.0), (69.197525, 220.0), (69.321754, 192.0), (69.490891, 84.0), (69.64196, 112.0), (69.676849, 152.0), (69.966232, 232.0), (69.979553, 76.0), (70.034508, 56.0), (70.086159, 200.0), (70.222168, 192.0), (70.297935, 144.0), (70.311287, 164.0), (70.398102, 164.0), (70.453224, 96.0), (70.515053, 136.0), (70.765984, 152.0), (70.799477, 160.0), (70.884911, 196.0), (70.915077, 216.0), (71.017357, 100.0), (71.069366, 152.0), (71.106285, 212.0), (71.225502, 120.0), (71.247337, 196.0), (71.358986, 48.0), (71.4104, 84.0), (71.422173, 60.0), (71.472641, 228.0), (71.68145, 116.0), (71.705048, 164.0), (71.733696, 96.0), (71.797775, 176.0), (71.829819, 224.0), (71.845001, 188.0), (71.870316, 108.0), (71.983414, 148.0), (72.008743, 200.0), (72.140549, 140.0), (72.218689, 208.0), (72.357094, 200.0), (72.412979, 80.0), (72.545151, 200.0), (72.57058, 132.0), (72.670654, 84.0), (72.687622, 104.0), (72.699501, 56.0), (72.721565, 164.0), (72.972992, 176.0), (73.035912, 196.0), (73.046967, 164.0), (73.272545, 120.0), (73.299805, 224.0), (73.518089, 176.0), (73.630768, 148.0), (73.770882, 140.0), (74.140381, 152.0), (74.231873, 204.0), (74.286354, 116.0), (74.301544, 164.0), (74.42881, 104.0), (74.550774, 124.0), (74.578278, 156.0), (74.6866, 228.0), (74.867325, 200.0), (75.005165, 160.0), (75.043091, 240.0), (75.171844, 192.0), (75.357224, 168.0), (75.452286, 204.0), 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(1239.365723, 52.0), (1240.024536, 128.0), (1242.633545, 192.0), (1246.488892, 116.0), (1247.346436, 256.0), (1247.430786, 120.0), (1249.787231, 176.0), (1253.068726, 104.0), (1253.773438, 176.0), (1255.366943, 172.0), (1255.451538, 188.0), (1259.044189, 144.0), (1264.184448, 156.0), (1264.389648, 204.0), (1267.505981, 188.0), (1267.619385, 136.0), (1270.44873, 172.0), (1273.423462, 180.0), (1274.069946, 196.0), (1274.830322, 156.0), (1284.757202, 216.0), (1295.632568, 84.0), (1296.463867, 160.0), (1300.401733, 220.0), (1300.875488, 120.0), (1302.43396, 172.0), (1302.62793, 60.0), (1304.575684, 116.0), (1308.309814, 164.0), (1311.054565, 184.0), (1312.482056, 120.0), (1317.469971, 124.0), (1321.215332, 244.0), (1325.944336, 140.0), (1328.518799, 156.0), (1330.391479, 112.0), (1331.945679, 220.0), (1332.352539, 228.0), (1334.991333, 156.0), (1336.133545, 80.0), (1336.300903, 148.0), (1342.551636, 100.0), (1342.646484, 200.0), (1344.171265, 168.0), (1344.251587, 192.0), (1347.55249, 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(1431.231812, 168.0), (1432.715698, 120.0), (1433.213135, 140.0), (1433.680298, 140.0), (1435.22583, 56.0), (1438.666748, 184.0), (1438.810181, 172.0), (1438.885742, 128.0), (1441.068726, 156.0), (1441.900146, 184.0), (1442.09668, 152.0), (1444.630127, 256.0), (1445.197632, 176.0), (1447.552002, 108.0), (1448.748901, 136.0), (1449.127808, 152.0), (1451.66748, 164.0), (1453.154297, 96.0), (1454.892578, 180.0), (1456.039307, 184.0), (1456.723022, 220.0), (1456.806519, 204.0), (1457.923706, 188.0), (1458.44812, 152.0), (1459.109619, 128.0), (1460.714478, 244.0), (1464.216187, 152.0), (1466.25061, 180.0), (1467.409424, 128.0), (1467.546753, 176.0), (1468.904419, 148.0), (1469.209595, 204.0), (1469.80481, 128.0), (1470.552856, 176.0), (1471.174438, 212.0), (1478.908081, 168.0), (1480.960327, 76.0), (1484.486328, 144.0), (1486.626831, 196.0), (1487.118164, 104.0), (1487.924194, 100.0), (1490.067261, 152.0), (1490.27478, 152.0), (1490.712891, 64.0), (1497.661133, 168.0), (1497.725708, 308.0), (1498.030884, 196.0), (1498.20813, 160.0), (1499.248413, 148.0), (1499.841919, 56.0), (1504.687256, 168.0)]"
7721,CCMSLIB00000579644,7836,CNCCC(C1=CC=CS1)OC2=CC=CC3=CC=CC=C32,[M + H]+,Orbitrap (LCMS),P,,,298.1260116800905,"[(97.010696, 208272.203125), (123.026299, 640954.5), (124.034103, 275407.1875), (129.069794, 198772.59375), (154.068695, 580497.125), (155.0858, 349246.09375), (157.064896, 662022.8125), (165.069595, 77542.203125), (183.080505, 921504.875), (239.052399, 96508.601562), (267.083588, 409957.40625), (298.12619, 5150466.0)]"
7752,CCMSLIB00000845447,7858,CC(CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O)C(C)(CO)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,511.3265448840905,"[(81.069183, 912.0), (83.049339, 269.0), (83.084831, 737.0), (84.08931, 218.0), (85.058334, 116.0), (91.05423, 202.0), (93.070641, 292.0), (95.084831, 146.0), (99.043152, 139.0), (99.081284, 275.0), (105.0541, 201.0), (105.069077, 212.0), (107.04892, 128.0), (107.085022, 842.0), (109.05217, 242.0), (109.100403, 850.0), (111.042915, 189.0), (111.080719, 599.0), (119.051178, 298.0), (119.085426, 189.0), (121.101143, 324.0), (123.069824, 196.0), (125.097633, 453.0), (127.07518, 138.0), (127.112846, 179.0), (131.082947, 348.0), (133.065826, 502.0), (135.082581, 410.0), (135.117447, 189.0), (136.121811, 319.0), (137.062592, 137.0), (137.094421, 726.0), (139.075897, 125.0), (139.112442, 446.0), (141.090286, 230.0), (143.083008, 175.0), (145.101501, 649.0), (146.10878, 354.0), (146.630692, 253.0), (147.082336, 235.0), (147.119781, 366.0), (149.093491, 387.0), (151.078934, 177.0), (151.1147, 259.0), (153.01947, 376.0), (155.082748, 141.0), (155.105194, 314.0), (157.105896, 814.0), (159.082581, 105.0), (159.114716, 555.0), (160.117493, 298.0), (161.071747, 167.0), (161.096649, 772.0), (161.238968, 203.0), (163.150818, 130.0), (163.434998, 126.0), (169.103348, 549.0), (171.078537, 137.0), (173.095947, 1084.0), (173.130157, 759.0), (174.090439, 203.0), (175.14827, 178.0), (177.09343, 267.0), (177.124481, 137.0), (182.11235, 162.0), (183.116806, 164.0), (186.101959, 132.0), (187.111221, 552.0), (187.144791, 145.0), (189.090332, 766.0), (189.130585, 201.0), (191.100662, 165.0), (193.078995, 211.0), (193.099579, 198.0), (195.13826, 477.0), (197.093185, 177.0), (197.132248, 145.0), (197.423218, 168.0), (199.117081, 504.0), (203.144592, 1086.0), (205.159775, 155.0), (206.130493, 247.0), (207.120041, 389.0), (209.132416, 143.0), (211.108414, 314.0), (211.67894, 170.0), (213.128876, 637.0), (215.144897, 246.0), (216.112335, 113.0), (219.137436, 1140.0), (221.104034, 215.0), (221.124146, 239.0), (221.811172, 101.0), (223.146439, 477.0), (225.120926, 173.0), (227.162277, 115.0), (231.134048, 318.0), (233.131119, 209.0), (233.159439, 170.0), (244.512619, 211.0), (245.152252, 108.0), (247.149338, 570.0), (249.151413, 1519.0), (250.133408, 202.0), (250.165665, 184.0), (255.21463, 99.0), (257.125336, 153.0), (261.147919, 105.0), (263.136627, 127.0), (265.160156, 661.0), (267.180573, 294.0), (275.165924, 176.0), (277.161469, 140.0), (277.206451, 267.0), (278.686493, 103.0), (281.601532, 244.0), (283.171631, 186.0), (283.208374, 96.0), (284.163818, 170.0), (285.151917, 121.0), (285.196655, 193.0), (286.18869, 173.0), (289.191437, 229.0), (291.935242, 147.0), (294.187225, 114.0), (294.419556, 111.0), (297.059113, 110.0), (301.181061, 630.0), (303.159332, 202.0), (303.195618, 735.0), (304.193451, 205.0), (304.439606, 204.0), (311.166687, 130.0), (312.205139, 144.0), (313.219421, 292.0), (314.223114, 176.0), (319.191559, 289.0), (323.207916, 201.0), (324.177948, 170.0), (327.195923, 134.0), (328.214294, 188.0), (329.211731, 611.0), (331.226898, 664.0), (332.219543, 106.0), (333.343658, 358.0), (337.175293, 201.0), (341.175842, 166.0), (347.224396, 1182.0), (348.2258, 183.0), (351.269318, 283.0), (354.228943, 162.0), (355.22998, 103.0), (356.237579, 306.0), (357.208527, 865.0), (365.210693, 120.0), (371.221985, 992.0), (372.226379, 219.0), (373.233246, 462.0), (375.218292, 251.0), (376.225922, 128.0), (381.245026, 422.0), (382.255005, 143.0), (385.259766, 132.0), (387.610596, 111.0), (388.218811, 176.0), (391.25528, 146.0), (391.293335, 142.0), (398.275513, 117.0), (399.255798, 1705.0), (400.252319, 233.0), (400.509918, 132.0), (403.257507, 308.0), (403.378021, 238.0), (409.283936, 253.0), (411.285767, 85.0), (421.2724, 964.0), (422.257111, 113.0), (429.291962, 231.0), (439.286713, 1774.0), (440.28537, 376.0), (457.295044, 4658.0), (458.300354, 837.0), (473.982391, 89.0), (475.305817, 1553.0), (476.308868, 243.0), (479.226929, 102.0), (494.331818, 173.0), (511.328674, 312.0), (512.252808, 139.0), (512.334717, 118.0)]"
7833,CCMSLIB00000850450,6933,C1CC2C(=O)NC(C(=O)N2C1)CC3=CC=C(C=C3)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,261.1233688240905,"[(70.0392, 263.0), (70.064598, 22172.0), (70.194656, 241.0), (70.22187, 102.0), (70.536346, 28.0), (70.617134, 102.0), (70.719521, 62.0), (70.783577, 43.0), (71.04892, 140.0), (71.070045, 993.0), (71.312859, 86.0), (71.583633, 130.0), (71.863708, 159.0), (71.988037, 25.0), (72.20192, 84.0), (73.019409, 163.0), (73.367424, 247.0), (74.284576, 23.0), (74.83625, 306.0), (74.945877, 155.0), (76.259689, 205.0), (76.800812, 130.0), (76.880798, 91.0), (77.038567, 1378.0), (78.047318, 204.0), (78.307312, 24.0), (78.896217, 113.0), (79.022903, 206.0), (79.053223, 4039.0), (79.120949, 171.0), (79.169441, 130.0), (79.572289, 97.0), (80.048653, 378.0), (80.056938, 383.0), (81.033623, 182.0), (82.005409, 307.0), (82.030548, 111.0), (82.062866, 1164.0), (83.037209, 174.0), (83.061684, 105.0), (84.031136, 334.0), (84.990578, 86.0), (85.051804, 209.0), (86.059196, 161.0), (86.729233, 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152.0), (1473.739868, 204.0), (1476.017578, 160.0), (1476.231689, 184.0), (1476.667603, 192.0), (1478.044556, 160.0), (1478.166992, 200.0), (1480.547729, 164.0), (1480.961304, 192.0), (1482.577759, 160.0), (1485.161377, 160.0), (1485.729004, 208.0), (1485.821045, 164.0), (1486.05896, 156.0), (1486.373535, 136.0), (1486.810913, 160.0), (1487.079468, 248.0), (1487.240723, 172.0), (1488.553467, 152.0), (1490.189453, 168.0), (1491.196045, 196.0), (1491.326782, 208.0), (1493.233398, 44.0), (1494.233398, 168.0), (1494.656616, 168.0), (1496.434448, 168.0), (1496.696289, 176.0), (1496.819458, 240.0), (1497.058228, 136.0), (1498.845215, 204.0), (1498.954102, 152.0), (1499.954956, 128.0), (1500.09375, 188.0), (1501.250244, 136.0), (1501.674438, 204.0), (1502.599976, 144.0), (1503.425659, 148.0)]"
7874,CCMSLIB00000847592,7935,CC(=O)OC(CCCCCCCCCCCC=C)CC(CO)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,329.26863608409053,"[(74.052582, 221.0), (77.035416, 430.0), (79.053612, 2172.0), (80.059891, 264.0), (81.069321, 8900.0), (82.073318, 570.0), (83.085396, 1602.0), (84.086716, 208.0), (86.656517, 198.0), (91.056305, 181.0), (93.069801, 3107.0), (94.077248, 292.0), (95.085419, 11229.0), (95.285095, 107.0), (97.064713, 293.0), (97.106529, 285.0), (98.069229, 195.0), (105.042755, 583.0), (105.068405, 336.0), (106.631554, 118.0), (107.084633, 2246.0), (108.092087, 150.0), (108.818726, 176.0), (109.100014, 3931.0), (110.110367, 356.0), (112.117096, 139.0), (119.060455, 374.0), (119.085442, 311.0), (121.100792, 2006.0), (122.104172, 370.0), (123.116562, 845.0), (135.116089, 3139.0), (136.117279, 350.0), (137.131302, 463.0), (137.256119, 106.0), (149.129135, 519.0), (151.150421, 243.0), (155.138458, 179.0), (163.144531, 512.0), (175.148636, 344.0), (205.192062, 132.0), (233.22583, 675.0), (247.199142, 107.0), (251.236191, 910.0), (269.248077, 134.0), (293.245514, 165.0), (1752.849854, 300.0), (1853.676758, 211.0)]"
7901,CCMSLIB00000577995,7279,C1C2C(C(C(O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(O1)O,[M + H]+,Orbitrap (LCMS),P,,,346.0547108060905,"[(53.300442, 481.86792), (54.021954, 513.190186), (56.050198, 1267.228271), (58.065826, 1367.40564), (62.340328, 523.556091), (65.311302, 529.629028), (65.950249, 514.915222), (69.034187, 4509.20459), (70.065788, 3892.213135), (72.044891, 2564.234131), (72.081429, 1026.748779), (83.060875, 1092.662842), (84.08123, 1234.260132), (85.076523, 4098.540527), (86.060516, 4872.140137), (87.092102, 29455.617188), (88.095421, 824.89325), (96.995514, 2589.295166), (97.028656, 5399.55127), (97.076416, 3060.677734), (98.083649, 581.480713), (98.984459, 5480.397949), (99.091896, 4202.520996), (100.075874, 3135.705322), (101.107796, 730.919434), (103.643089, 511.95462), (104.11853, 958.235901), (109.551865, 580.824585), (110.034943, 939.126343), (111.091782, 9533.936523), (112.096054, 470.721954), (112.099495, 4249.79541), (113.107422, 57551.339844), (114.091476, 2388.981689), (114.110741, 3161.753174), (115.0867, 1039.091675), (115.123032, 2479.280273), (116.107246, 630.047852), (118.086327, 798.731323), (125.107193, 1017.158386), (126.10257, 2240.93457), (126.115448, 805.147888), (127.08625, 972.230469), (127.110405, 1370.572144), (128.118088, 2575.924072), (129.10202, 2507.30957), (130.133789, 21377.582031), (131.131439, 660.431946), (131.137146, 1276.739868), (135.010773, 608.162415), (135.029541, 4465.410156), (139.086151, 558.818665), (139.122696, 968.017883), (141.102112, 764.188965), (143.081375, 2386.000244), (143.117645, 809.996948), (147.160172, 1274.128906), (151.991562, 1028.247192), (152.056488, 1914997.875), (152.118439, 2847.033203), (153.040176, 8803.527344), (153.053955, 944.433472), (153.05986, 3204.377197), (154.133636, 2312.103516), (155.117813, 903.146912), (156.149231, 48180.984375), (157.133469, 2256.356934), (157.152405, 5295.979004), (168.112381, 759.474792), (171.160233, 701.323059), (173.175842, 12347.458008), (182.164841, 3351.136719), (186.053177, 723.432129), (187.14389, 955.676514), (188.61673, 683.869202), (195.004364, 610.849915), (197.114273, 826.274841), (199.143982, 659.611084), (199.191269, 17461.044922), (200.175583, 1155.141113), (200.194855, 1250.212891), (202.08931, 1060.09375), (208.179962, 572.439819), (208.665131, 685.471375), (214.087769, 1070.176758), (216.08754, 804.621216), (216.217834, 8274.49707), (217.202255, 598.806152), (218.092682, 2251.467773), (218.138397, 2884.565674), (219.845184, 609.706177), (223.609314, 588.682068), (226.062592, 849.597351), (230.186432, 901.550903), (238.10997, 4030.408203), (242.233429, 6847.70459), (243.217529, 769.832397), (243.237076, 742.885925), (250.698654, 701.999146), (257.129272, 997.437012), (259.165222, 913.750244), (259.259766, 2633.158203), (261.180206, 2591.19751), (265.540955, 538.636047), (270.059174, 592.353149), (281.152405, 1021.769165), (284.151031, 7822.750488), (285.131958, 655.658142), (285.275543, 3150.338867), (286.166748, 8219.646484), (304.177551, 6695.064453), (304.2229, 926.291138), (307.16806, 1307.771606), (321.250427, 713.851562), (328.187012, 580.717834), (328.282104, 2623.101318), (328.318054, 2987.69751), (345.159607, 2767.147217), (345.191681, 1251.841797), (345.211761, 1045.331055), (345.248657, 4390.633301), (345.296692, 2227.888184), (345.344421, 29504.314453), (346.05426, 24696.677734), (346.087219, 1353.514404), (346.142334, 1058.700073), (346.178619, 13015.739258), (346.25058, 645.909363), (346.327759, 3168.395264), (346.347565, 8112.504395)]"
7905,CCMSLIB00000079694,5363,C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(OC5=CC(=CC(=C5C4=O)O)O)C6=CC=C(C=C6)O)O,[M + H]+,Unknown (LCMS),P,,,539.096863,"[(97.657394, 148.0), (97.718376, 124.0), (99.773285, 116.0), (100.167313, 260.0), (100.606033, 172.0), (101.05571, 136.0), (102.563904, 396.0), (104.412476, 76.0), (105.033691, 116.0), (105.626068, 148.0), (106.671875, 156.0), (107.431763, 128.0), (108.926376, 188.0), (110.88147, 152.0), (111.702446, 160.0), (111.912903, 184.0), (113.806908, 148.0), (114.045357, 196.0), (114.948349, 108.0), (115.108452, 172.0), (115.433258, 48.0), (116.909172, 156.0), (117.238663, 140.0), (118.995102, 168.0), (119.051651, 208.0), (120.843353, 128.0), (121.026863, 1716.0), (121.106049, 32.0), (121.145477, 48.0), (121.215591, 56.0), (122.032127, 116.0), (122.102493, 184.0), (122.428215, 140.0), (122.542755, 148.0), (122.824936, 156.0), (125.185356, 124.0), (125.312317, 144.0), (126.171577, 164.0), (126.710945, 152.0), (127.040504, 180.0), (127.431145, 192.0), (131.347733, 152.0), (131.375107, 128.0), (131.852325, 172.0), (132.795609, 200.0), (133.905716, 188.0), (134.525986, 148.0), (134.851685, 172.0), (135.636353, 92.0), (135.944809, 168.0), (139.170837, 160.0), (141.067398, 148.0), (141.393814, 200.0), (143.39357, 108.0), (143.426941, 176.0), (144.920593, 164.0), (145.030029, 372.0), (146.028214, 472.0), (147.017441, 160.0), (147.046906, 172.0), (147.365158, 92.0), (148.086044, 116.0), (148.277451, 100.0), (149.005432, 172.0), (150.173889, 156.0), (151.085037, 152.0), (152.335297, 112.0), (153.018036, 732.0), (154.016083, 364.0), (154.633392, 64.0), (155.925568, 128.0), (156.320984, 168.0), (156.821564, 180.0), (159.080322, 188.0), (159.115479, 192.0), (161.512024, 200.0), (162.21344, 124.0), (162.614212, 80.0), (163.04306, 304.0), (163.572479, 136.0), (164.000412, 160.0), (164.209473, 116.0), (164.863052, 240.0), (166.459015, 136.0), (168.558426, 140.0), (169.005768, 84.0), (169.067871, 292.0), (170.348724, 64.0), (170.392899, 192.0), (171.053436, 164.0), (172.883072, 100.0), (173.38591, 116.0), (174.002335, 96.0), (174.32016, 96.0), (174.788223, 156.0), (174.914551, 84.0), (175.765823, 112.0), (177.243958, 204.0), (179.842255, 152.0), (180.165359, 132.0), (180.229477, 104.0), (181.066788, 124.0), (181.74501, 164.0), (181.779892, 192.0), (182.739151, 164.0), (183.040619, 144.0), (184.62468, 152.0), (185.038681, 192.0), (186.941452, 144.0), (186.979553, 152.0), (187.993347, 108.0), (188.657074, 84.0), (188.901337, 100.0), (188.96611, 48.0), (189.026306, 116.0), (189.059143, 232.0), (189.083786, 164.0), (189.179581, 56.0), (190.71022, 104.0), (190.80368, 224.0), (194.76651, 92.0), (194.93042, 88.0), (195.04715, 156.0), (195.447632, 164.0), (196.258179, 112.0), (196.514786, 52.0), (196.852539, 56.0), (196.874878, 208.0), (197.062027, 132.0), (198.074753, 208.0), (198.402634, 148.0), (198.949677, 152.0), (199.038818, 224.0), (200.338928, 64.0), (200.891464, 148.0), (200.978928, 136.0), (201.14827, 100.0), (201.178024, 148.0), (202.732147, 228.0), (202.825668, 144.0), (204.131668, 60.0), (204.16011, 196.0), (205.06546, 100.0), (206.613159, 140.0), (206.67897, 224.0), (207.071152, 148.0), (207.119843, 156.0), (210.175903, 176.0), (210.643616, 136.0), (211.080032, 96.0), (211.230423, 88.0), (211.409805, 160.0), (211.664551, 200.0), (213.054672, 288.0), (213.097427, 184.0), (213.405518, 124.0), (213.716736, 136.0), (217.28421, 100.0), (217.540009, 120.0), (217.947769, 84.0), (218.127045, 132.0), (218.630264, 216.0), (219.289703, 36.0), (220.092117, 200.0), (221.514679, 164.0), (221.559113, 172.0), (223.031906, 364.0), (223.542526, 132.0), (224.087433, 92.0), (224.376541, 152.0), (225.625427, 144.0), (226.959808, 136.0), (226.995804, 132.0), (227.035278, 204.0), (227.472839, 112.0), (227.884277, 140.0), (227.926346, 124.0), (228.130432, 212.0), (228.214905, 132.0), (228.879883, 256.0), (229.048538, 192.0), (229.114807, 212.0), (229.612167, 164.0), (234.505676, 176.0), (234.600174, 48.0), (235.219437, 116.0), (235.940384, 136.0), (235.977066, 208.0), (236.92276, 96.0), (237.059631, 156.0), (237.195511, 116.0), (237.370255, 96.0), (237.6586, 160.0), (239.070084, 204.0), (240.99321, 168.0), (241.048004, 656.0), (242.552963, 176.0), (244.326157, 156.0), (245.593994, 124.0), (246.024628, 136.0), (247.068436, 128.0), (252.077225, 148.0), (252.614716, 60.0), (253.007141, 80.0), (253.029297, 120.0), (253.710449, 160.0), (254.011826, 108.0), (254.160812, 148.0), (255.011917, 184.0), (255.377548, 196.0), (256.08429, 172.0), (256.657776, 228.0), (257.045258, 224.0), (258.891449, 156.0), (259.017822, 216.0), (260.286407, 188.0), (262.216614, 256.0), (262.764801, 116.0), (263.052002, 136.0), (264.373962, 148.0), (264.551971, 68.0), (265.05722, 132.0), (265.235474, 172.0), (266.067963, 208.0), (266.286743, 96.0), (267.040802, 172.0), (267.063568, 308.0), (267.5289, 136.0), (269.041382, 536.0), (270.04483, 268.0), (271.018188, 176.0), (271.085815, 140.0), (271.669434, 196.0), (272.023834, 40.0), (272.940491, 104.0), (273.052277, 156.0), (273.095032, 136.0), (274.27713, 72.0), (275.068054, 300.0), (275.101807, 120.0), (275.911194, 108.0), (276.738312, 88.0), (277.047974, 168.0), (277.490417, 160.0), (278.173828, 40.0), (279.066681, 560.0), (279.686279, 92.0), (279.768005, 44.0), (280.192474, 136.0), (280.499054, 192.0), (281.041962, 716.0), (281.08606, 108.0), (281.850708, 88.0), (282.045441, 132.0), (283.008698, 160.0), (283.056885, 1156.0), (283.487061, 36.0), (284.06012, 648.0), (284.120758, 48.0), (284.677948, 184.0), (285.057556, 144.0), (285.918457, 88.0), (285.985779, 60.0), (286.854828, 196.0), (286.915497, 232.0), (287.050385, 160.0), (287.073975, 76.0), (287.968323, 128.0), (288.350098, 164.0), (288.681427, 120.0), (289.07608, 180.0), (289.270142, 224.0), (289.496979, 160.0), (290.057129, 296.0), (290.337433, 64.0), (290.449371, 172.0), (291.063904, 420.0), (291.386322, 48.0), (292.069611, 72.0), (292.137634, 212.0), (292.185272, 156.0), (292.300964, 76.0), (292.445404, 124.0), (292.927399, 60.0), (293.043243, 320.0), (294.042389, 148.0), (295.024872, 428.0), (295.060486, 136.0), (295.72052, 152.0), (296.018372, 156.0), (296.062897, 132.0), (296.641937, 196.0), (296.861389, 68.0), (297.036285, 164.0), (297.067169, 40.0), (298.049103, 164.0), (298.805511, 112.0), (299.067047, 168.0), (299.432007, 128.0), (300.031586, 172.0), (300.52478, 172.0), (300.631744, 96.0), (301.035645, 132.0), (301.073151, 144.0), (301.11853, 52.0), (301.343079, 44.0), (301.498566, 36.0), (302.010254, 144.0), (302.266266, 132.0), (302.698975, 176.0), (303.053162, 48.0), (304.075287, 108.0), (305.038422, 512.0), (305.083496, 184.0), (305.12085, 104.0), (305.148651, 108.0), (305.654236, 56.0), (305.698242, 40.0), (306.055603, 204.0), (306.088104, 108.0), (306.394623, 172.0), (306.551422, 128.0), (307.058807, 3004.0), (307.528564, 152.0), (307.583771, 72.0), (308.061432, 496.0), (308.153015, 36.0), (308.180969, 68.0), (309.05069, 152.0), 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(381.134705, 272.0), (381.212677, 48.0), (381.622437, 84.0), (384.640656, 59.0), (387.158508, 1471.0), (388.159454, 203.0), (393.836121, 117.0), (404.456726, 101.0), (405.037964, 574.0), (405.169495, 54775.0), (405.399567, 92.0), (405.47644, 56.0), (406.173676, 13529.0), (406.234314, 181.0), (407.17926, 286.0), (408.280487, 203.0), (409.157562, 199.0), (409.23819, 40.0), (412.212677, 45.0), (418.905945, 39.0), (422.60553, 75.0), (423.042999, 48.0), (423.070648, 84.0), (423.180359, 28330.0), (423.277191, 27.0), (423.329773, 229.0), (423.3862, 136.0), (423.654907, 64.0), (423.97226, 180.0), (424.027008, 54.0), (424.120819, 273.0), (424.185394, 5037.0), (424.58255, 294.0), (424.910065, 110.0), (425.014771, 79.0), (425.192566, 126.0), (426.01825, 94.0), (426.045349, 131.0), (427.012451, 63.0), (428.023376, 44.0), (429.215179, 49.0), (438.337952, 77.0), (444.497864, 78.0), (447.308807, 74.0), (494.056946, 241.0), (495.006897, 113.0), (526.958191, 109.0), (626.308533, 27.0), (708.418335, 212.0), (767.184448, 113.0), (951.846008, 114.0), (979.7453, 51.0), (1048.331055, 66.0), (1068.529297, 32.0), (1225.623047, 80.0), (1457.472656, 359.0), (1458.701538, 352.0), (1459.005249, 38.0), (1509.643066, 192.0), (1553.970215, 140.0), (1556.415649, 241.0), (1559.843384, 342.0), (1597.00354, 251.0), (1685.298828, 53.0), (1694.64624, 171.0), (1710.326538, 168.0), (1758.748535, 72.0), (1759.705688, 308.0), (1766.481567, 138.0), (1770.119507, 164.0), (1781.116455, 66.0), (1810.314941, 187.0), (1810.461914, 93.0), (1823.727539, 214.0), (1826.838867, 29.0), (1835.164185, 224.0), (1851.386475, 180.0), (1858.244141, 267.0), (1939.041626, 48.0), (1941.128296, 320.0), (1942.529419, 271.0), (1944.286255, 322.0), (1959.588745, 109.0)]"
8041,CCMSLIB00000846781,8036,CC1=CC(=C(C(=C1O)C)O)C(=O)OC2=C(C(=C(C=C2C)C(=O)O)O)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,347.1125293680905,"[(79.052734, 932.0), (80.058868, 215.0), (80.226639, 132.0), (81.072037, 1515.0), (81.906166, 256.0), (82.073746, 491.0), (82.96627, 196.0), (83.013519, 3634.0), (84.016129, 675.0), (91.056274, 1437.0), (93.073959, 180.0), (94.041924, 565.0), (95.050079, 169.0), (95.139091, 213.0), (105.04866, 381.0), (106.040489, 199.0), (107.050262, 167.0), (109.027565, 131.0), (109.044792, 219.0), (109.065849, 5898.0), (110.066246, 694.0), (119.047745, 387.0), (121.041862, 110.0), (133.735168, 215.0), (137.061661, 4590.0), (144.003906, 278.0), (147.044189, 195.0), (149.070999, 283.0), (150.081543, 121.0), (155.066849, 187.0), (155.409363, 91.0), (163.04126, 209.0), (164.200211, 271.0), (164.848953, 186.0), (165.055557, 108589.0), (165.136322, 196.0), (165.277222, 173.0), (166.058151, 8175.0), (166.801956, 108.0), (174.681732, 121.0), (183.066742, 868.0), (184.067001, 452.0), (189.506317, 89.0), (275.201904, 165.0), (1272.783936, 228.0), (1874.295898, 244.0)]"
8067,CCMSLIB00003137920,7538,C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,[M + H]+,Q-ToF (LCMS),P,,,443.09727322809056,"[(123.043251, 2092.0), (139.037766, 2428.0), (147.042618, 352.0), (151.034958, 324.0), (153.014877, 536.0), (273.0737, 212.0), (443.091888, 304.0), (444.107483, 276.0)]"
8103,CCMSLIB00000853517,8066,CC1=CC2C(CCC3C24CCC(C3(C)C)OC4=O)(C5(C1(C(=O)C(C5=O)(C)O)C)C(=O)OC)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,459.2377298800905,"[(84.731331, 218.0), (87.041718, 139.0), (87.328926, 277.0), (95.078033, 308.0), (105.067673, 494.0), (107.081642, 90.0), (109.065651, 167.0), (119.067329, 104.0), (119.085823, 823.0), (120.090332, 145.0), (121.065666, 191.0), (121.103233, 254.0), (130.06424, 201.0), (131.078796, 568.0), (133.09938, 468.0), (141.073059, 104.0), (143.081802, 135.0), (145.100494, 354.0), (146.106323, 95.0), (147.11792, 153.0), (151.035355, 331.0), (152.945786, 82.0), (152.999512, 260.0), (154.078735, 96.0), (154.971985, 73.0), (156.09314, 209.0), (159.121292, 256.0), (160.012329, 154.0), (161.093536, 127.0), (162.15712, 118.0), (163.073837, 181.0), (165.052032, 661.0), (167.066956, 143.0), (171.071854, 133.0), (171.114487, 94.0), (173.099503, 132.0), (173.129501, 276.0), (174.055252, 140.0), (174.101486, 126.0), (181.080963, 208.0), (182.069489, 101.0), (182.110458, 103.0), (184.04895, 180.0), (185.101685, 128.0), (185.13916, 144.0), (186.13855, 103.0), (187.149948, 246.0), (188.929871, 123.0), (193.096252, 395.0), (195.060516, 118.0), (199.102432, 115.0), (203.103546, 166.0), (207.10611, 174.0), (208.58197, 253.0), (211.153412, 199.0), (213.676727, 111.0), (215.146896, 108.0), (222.108353, 83.0), (225.160904, 99.0), (227.068375, 127.0), (228.142105, 64.0), (231.067673, 129.0), (233.156235, 257.0), (234.946121, 92.0), (236.032654, 245.0), (238.118561, 68.0), (241.148712, 151.0), (243.097931, 210.0), (251.115295, 118.0), (254.186951, 118.0), (255.101685, 82.0), (257.15155, 154.0), (261.134735, 112.0), (265.191986, 73.0), (267.145905, 117.0), (275.160156, 115.0), (276.113892, 129.0), (276.984741, 108.0), (277.165863, 112.0), (281.060425, 122.0), (281.162994, 159.0), (284.084717, 85.0), (285.226318, 93.0), (291.153778, 82.0), (295.189484, 97.0), (299.216644, 177.0), (304.104218, 156.0), (306.101593, 152.0), (307.181519, 252.0), (311.203003, 279.0), (313.204712, 73.0), (321.192139, 303.0), (323.195251, 70.0), (325.209869, 83.0), (326.133728, 181.0), (330.161102, 131.0), (335.2117, 435.0), (336.20816, 110.0), (339.179474, 119.0), (341.197784, 134.0), (344.080902, 136.0), (353.213379, 229.0), (354.215515, 132.0), (356.232391, 127.0), (357.122162, 103.0), (359.233337, 370.0), (360.219452, 84.0), (363.191986, 118.0), (366.21701, 82.0), (367.194763, 590.0), (368.196899, 106.0), (368.597565, 85.0), (371.240509, 82.0), (372.183075, 173.0), (380.302826, 201.0), (381.213715, 141.0), (381.459503, 123.0), (382.214905, 394.0), (382.727692, 319.0), (383.348297, 146.0), (384.164398, 136.0), (384.371063, 156.0), (385.18631, 360.0), (386.207611, 180.0), (391.197388, 82.0), (395.212158, 93.0), (397.238159, 209.0), (399.217865, 296.0), (403.211914, 396.0), (404.222382, 297.0), (409.168976, 80.0), (409.201141, 443.0), (410.127899, 159.0), (410.209747, 239.0), (417.230499, 182.0), (424.233124, 103.0), (427.205627, 93.0), (431.24234, 75.0), (441.189606, 169.0), (441.237488, 93.0), (445.248779, 295.0), (458.125458, 73.0), (458.287628, 120.0), (459.286804, 272.0), (460.299072, 150.0), (475.303345, 286.0), (476.139893, 124.0), (533.252686, 116.0), (644.194275, 73.0), (743.689331, 149.0)]"
8112,CCMSLIB00004680026,8074,CCC1(CC23C1N4CCC5(C4C2)C6=CC=CC=C6NC5=C3C(=O)OC)O,[M + H]+,Q-ToF (LCMS),P,,,353.186,"[(100.017761, 50.44548), (100.024117, 36.486599), (100.066406, 1694.384033), (100.111885, 8.667824), (100.121803, 4.598765), (100.13488, 7.762567), (100.157211, 39.08617), (100.177109, 8.046985), (100.184128, 14.76052), (100.206291, 1.447222), (100.215828, 2.666667), (100.246674, 7.350783), (100.252434, 6.555776), (100.313904, 2.458333), (100.329155, 1.408951), (100.365524, 2.392544), (100.3787, 3.148148), (100.417809, 1.445048), (100.423996, 3.115151), (100.45517, 10.45298), (100.539146, 3.138333), (100.57412, 1.668651), (100.62706, 5.666667), (100.633102, 4.730159), (100.724052, 2.556373), (100.737305, 2.924603), (100.747185, 1.333333), (100.829025, 4.347222), (100.838432, 3.395202), (100.847351, 5.222883), (100.880241, 2.917484), (100.934303, 2.395202), (101.029518, 3806.157959), (101.065804, 129.384796), (101.121735, 100.035202), (101.150421, 30.83609), (101.158958, 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1.137821), (1025.358887, 1.827778), (1026.13269, 1.888889), (1026.350952, 1.24537), (1026.661255, 1.930556), (1026.779907, 2.644006), (1026.899536, 1.125), (1027.938965, 3.006944), (1029.041748, 3.161111), (1029.097412, 4.102053), (1029.348755, 2.839646), (1030.433472, 10.02873), (1030.81543, 2.449074), (1031.488525, 1.817811), (1031.68457, 2.481482), (1031.949585, 1.934259), (1033.149536, 2.595679), (1033.222168, 8.333333), (1033.314087, 4.148663), (1033.803223, 2.230159), (1034.210815, 3.123084), (1035.012939, 7.78744), (1035.226929, 1.930556), (1035.650879, 2.560317), (1037.40564, 3.741255), (1038.757324, 1.385684), (1039.516846, 1.813596), (1039.660645, 4.697917), (1040.385132, 3.234649), (1040.873535, 1.336111), (1040.946411, 2.467593), (1041.073975, 2.574074), (1041.394043, 1.444444), (1041.896118, 2.570652), (1042.550659, 1.296296), (1042.7771, 3.242593), (1043.268311, 2.966049), (1044.388794, 7.670454), (1044.555054, 1.852778), (1044.7146, 2.240079), (1044.879883, 5.432143), (1046.662598, 1.333333), (1047.134399, 2.57197), (1047.620361, 2.120707), (1048.713989, 1.115741), (1049.494507, 3.924708), (1049.609863, 2.666667), (1049.848633, 2.569444), (1050.281982, 2.003087), (1050.547119, 2.017857), (1051.738892, 2.445175), (1052.067261, 4.129629), (1052.431641, 1.898504), (1052.748169, 1.341667), (1053.22522, 3.673037), (1053.365234, 1.78125), (1054.187988, 1.475694), (1054.301392, 1.142677), (1054.52771, 6.701389), (1055.836792, 1.335317), (1057.672974, 1.17298), (1057.93335, 2.262626), (1059.134277, 4.764566), (1060.234741, 14.27457), (1060.858398, 1.118464), (1062.409058, 6.204545), (1062.879883, 8.680159), (1063.39856, 5.163399), (1064.093018, 2.277778), (1064.250977, 1.247222), (1065.113281, 1.972222), (1066.839478, 7.667147), (1067.136108, 2.391204), (1067.29834, 6.590415), (1068.837524, 2.705247), (1069.212158, 2.086539), (1070.032104, 1.458333), (1070.337769, 1.334064), (1071.808228, 1.604938), (1072.021606, 2.864583), (1072.811768, 1.138889), (1075.272949, 2.595679), (1077.051147, 2.742284), (1077.130737, 2.444444), (1077.282471, 3.222884), (1077.739746, 2.454545), (1077.854126, 2.845), (1079.807739, 2.785197), (1080.9198, 1.778846), (1081.27832, 2.142361), (1081.810547, 2.382246), (1082.440063, 7.640957), (1083.838989, 1.347222), (1084.029053, 1.223765), (1084.38916, 1.452778), (1084.952637, 2.458951), (1085.100708, 1.416667), (1086.98999, 2.342593), (1087.429199, 1.782407), (1088.088989, 2.689815), (1088.702271, 1.944444), (1090.583618, 2.020425), (1090.713867, 2.011364), (1090.791992, 3.049603), (1090.869751, 1.227778), (1091.458618, 1.787037), (1091.953613, 2.451023), (1092.79248, 2.006579), (1093.763184, 1.88962), (1094.056152, 1.938889), (1094.182007, 1.334877), (1094.265869, 1.319444), (1094.43335, 1.257936), (1096.185425, 8.992725), (1096.278442, 1.335317), (1097.026245, 1.112374), (1097.793091, 1.160714), (1097.905273, 4.032408), (1099.885132, 2.800926), (1100.954712, 2.732843), (1101.62207, 10.54801), (1102.048706, 1.788889), (1102.809448, 2.364899), (1103.502686, 2.112037), (1104.366455, 1.977339), (1104.630737, 2.638889), (1104.893677, 1.560185), (1105.915771, 1.895468), (1105.991333, 3.460979), (1106.184082, 2.782778), (1106.41333, 1.351852), (1107.02356, 6.186471), (1108.455444, 4.288399), (1108.830078, 1.333333), (1109.386597, 1.120726), (1109.559326, 1.777778), (1110.130371, 9.225), (1110.815674, 6.793827), (1111.037598, 1.558081), (1111.240967, 2.226852), (1111.536987, 1.792874), (1112.016235, 1.113095), (1112.256104, 2.961601), (1113.247192, 3.333889), (1113.95874, 1.445176), (1114.496338, 5.631984), (1115.22937, 4.225), (1115.306274, 1.133333), (1115.496216, 1.263889), (1116.939453, 2.353758), (1117.258179, 4.800556), (1117.731079, 2.450397), (1118.058472, 1.591374), (1118.389404, 1.8), (1119.777344, 2.462963), (1120.27771, 7.010101), (1120.391235, 2.337963), (1121.878296, 1.823148), (1122.356689, 2.125), (1122.55188, 2.143518), (1122.777832, 2.556481), (1122.86084, 2.131944), (1123.125854, 4.850845), (1123.88269, 2.911111), (1124.219604, 10.78016), (1125.101562, 1.793651), (1126.981934, 3.003087), (1127.555298, 1.375), (1128.236816, 2.898504), (1129.792847, 3.004735), (1129.86084, 1.146825), (1130.831055, 6.781157), (1131.052612, 3.351496), (1131.280151, 2.385684), (1131.817749, 2.335648), (1132.847168, 1.396825), (1133.250977, 2.813596), (1134.494995, 1.338889), (1134.902344, 1.958333), (1135.109863, 6.358333), (1135.289917, 1.122475), (1135.950562, 1.786111), (1136.976562, 5.020425), (1138.071045, 1.898148), (1138.349487, 2.000926), (1139.298828, 6.626263), (1139.658813, 2.877778), (1139.768677, 6.67557), (1140.925903, 1.894444), (1141.154785, 5.302248), (1141.237549, 2.115079), (1141.939209, 1.112374), (1142.799805, 1.272222), (1144.02356, 1.818182), (1144.179443, 2.557692), (1144.468262, 2.111111), (1145.07605, 4.555555), (1145.232056, 1.339912), (1145.906006, 11.25383), (1147.660767, 2.061869), (1148.470093, 1.113095), (1149.296875, 5.632716), (1150.313232, 9.037037), (1151.108521, 1.341667), (1151.254761, 5.377416), (1151.372559, 1.833333), (1152.301392, 1.120726), (1152.692627, 1.337963), (1154.845459, 1.248932), (1155.081299, 2.824856), (1155.295776, 1.115079), (1155.419189, 4.074588), (1155.881714, 2.480263), (1155.974365, 3.541667), (1157.372559, 1.333333), (1157.669067, 1.915598), (1157.97522, 2.597222), (1158.281494, 2.694444), (1159.699951, 1.2), (1160.002686, 2.360043), (1161.60376, 2.716667), (1163.142578, 1.889706), (1164.026978, 2.454545), (1164.439941, 1.349206), (1164.715088, 1.445106), (1167.276978, 1.407407), (1167.409424, 6.580555), (1167.744995, 2.521368), (1168.011108, 3.795094), (1168.856201, 9.328947), (1169.143555, 3.222598), (1169.270752, 4.253968), (1169.358765, 2.334596), (1170.36438, 6.426499), (1170.699707, 3.778704), (1171.039062, 3.080556), (1171.886597, 6.361111), (1173.144531, 2.46965), (1173.481812, 2.793403), (1173.639771, 1.116667), (1174.367798, 2.293056), (1175.114502, 2.929012), (1175.555176, 2.006579), (1176.368164, 2.827161), (1177.613647, 1.780864), (1178.401489, 1.667271), (1178.898926, 1.619048), (1179.225342, 2.001984), (1179.369385, 2.382716), (1179.873535, 2.489815), (1180.043091, 2.334402), (1180.478394, 2.334596), (1181.588013, 1.565657), (1181.925049, 5.000448), (1182.122803, 3.116667), (1184.503296, 2.635582), (1184.656128, 2.334402), (1185.016846, 4.543329), (1185.528809, 2.127778), (1185.779419, 6.503968), (1186.683594, 1.777778), (1187.277588, 2.347222), (1187.470947, 2.595679), (1187.604004, 2.902778), (1188.807251, 4.38135), (1189.265259, 3.126208), (1189.884521, 10.44599), (1190.296875, 3.670635), (1192.650146, 1.851852), (1194.277588, 2.011111), (1194.456787, 1.225694), (1196.130249, 2.123457), (1196.358276, 9.398392), (1197.205933, 2.229575), (1197.455566, 1.888889), (1198.203369, 2.680556), (1198.283203, 2.889286), (1198.665405, 1.17298), (1198.861694, 2.445106), (1199.000977, 2.608974)]"
8113,CCMSLIB00000079361,8075,CC1=CC=C(C=C1)S(=O)(=O)NC(C(C)C)C(=O)N2CCC(CC2)C(=O)NC(CC(=O)O)C(=O)O,[M + H]+,Unknown (LCMS),P,,,498.191,"[(96.024849, 132.0), (98.650131, 124.0), (99.154854, 184.0), (99.478157, 128.0), (99.668816, 184.0), (105.606354, 200.0), (107.049103, 188.0), (108.387642, 68.0), (109.066261, 120.0), (110.731247, 92.0), (110.810844, 236.0), (111.564262, 136.0), (112.02639, 212.0), (112.07708, 3324.0), (112.155762, 80.0), (112.337105, 72.0), (112.928535, 180.0), (113.077263, 340.0), (114.081207, 192.0), (114.49482, 136.0), (115.699081, 132.0), (115.962555, 80.0), (116.941933, 132.0), (117.502197, 160.0), (119.065025, 172.0), (119.545456, 104.0), (120.358521, 160.0), (120.384727, 40.0), (122.175446, 108.0), (123.019463, 296.0), (125.096581, 172.0), (126.198669, 140.0), (128.19191, 148.0), (130.087158, 124.0), (130.35524, 140.0), (131.09024, 164.0), (132.2939, 180.0), (134.046631, 148.0), (137.396729, 252.0), (138.001617, 116.0), (138.764877, 180.0), (139.023361, 100.0), (139.170776, 148.0), (140.031448, 132.0), (144.889221, 148.0), (144.94194, 148.0), (146.106384, 232.0), (146.795242, 116.0), (147.321396, 224.0), (152.504425, 132.0), (152.701126, 224.0), (152.915161, 252.0), (154.949875, 124.0), (155.016602, 4372.0), (155.061386, 176.0), (155.115921, 88.0), (155.141937, 40.0), (155.227478, 72.0), (155.835602, 64.0), (156.0168, 484.0), (156.064255, 188.0), (157.016022, 460.0), (164.32608, 52.0), (168.443893, 96.0), (169.287033, 124.0), (171.834305, 76.0), (172.037872, 124.0), (173.060089, 56.0), (181.08432, 140.0), (181.754501, 220.0), (183.43808, 136.0), (183.473129, 44.0), (184.055893, 216.0), (197.655899, 136.0), (199.113602, 124.0), (199.577271, 164.0), (210.078629, 240.0), (211.14444, 192.0), (221.764114, 120.0), (224.806503, 160.0), (224.934845, 40.0), (225.466492, 172.0), (226.049622, 140.0), (226.090134, 2608.0), (226.366928, 100.0), (226.387878, 68.0), (227.09938, 196.0), (228.082993, 200.0), (228.111221, 196.0), (228.254364, 76.0), (228.3927, 20.0), (229.09407, 108.0), (231.973923, 164.0), (232.386368, 168.0), (236.353455, 164.0), (237.1129, 164.0), (241.104492, 136.0), (241.760101, 20.0), (244.976746, 76.0), (245.051514, 156.0), (245.112564, 1892.0), (245.515961, 72.0), (246.116928, 616.0), (246.480545, 60.0), (247.669342, 48.0), (247.800919, 144.0), (247.844772, 60.0), (253.101852, 148.0), (253.165192, 76.0), (269.569977, 140.0), (277.539246, 220.0), (305.143494, 136.0), (313.167603, 48.0), (330.066772, 140.0), (332.094788, 136.0), (337.16272, 168.0), (338.644409, 44.0), (365.04895, 40.0), (365.155426, 220.0), (369.014435, 160.0), (372.609375, 264.0), (385.098419, 180.0), (392.058319, 192.0), (392.105591, 144.0), (402.235687, 192.0), (416.47403, 92.0), (434.183105, 76.0), (435.176361, 108.0), (435.894928, 116.0), (451.257172, 124.0), (452.166626, 92.0), (496.604492, 224.0), (497.198975, 48.0), (498.175812, 112.0), (501.245667, 112.0), (590.285767, 168.0), (604.861877, 216.0), (611.586487, 92.0), (613.951294, 84.0), (620.225342, 80.0), (663.384949, 168.0), (670.385254, 128.0), (676.805908, 196.0), (701.387878, 160.0), (702.377991, 180.0), (734.442078, 192.0), (736.404053, 424.0), (736.916687, 224.0), (737.379211, 212.0), (737.429016, 128.0), (741.931458, 108.0), (742.902161, 52.0), (747.389709, 92.0), (763.026794, 216.0), (771.433838, 104.0), (808.706055, 20.0), (966.816895, 148.0), (991.578918, 108.0), (1016.495361, 128.0), (1034.775757, 164.0), (1045.759033, 220.0), (1048.290039, 72.0), (1093.172241, 180.0), (1097.532837, 144.0), (1149.545044, 176.0), (1184.142212, 208.0), (1202.188477, 188.0), (1221.108398, 180.0), (1230.690186, 48.0), (1274.743652, 56.0), (1284.711426, 80.0), (1320.910767, 112.0), (1330.80188, 144.0), (1338.10144, 156.0), (1358.837646, 56.0), (1368.338501, 184.0), (1371.594604, 188.0), (1395.372314, 144.0), (1400.678223, 168.0), (1437.037476, 256.0), (1438.312866, 160.0), (1449.786133, 56.0), (1449.861938, 48.0), (1450.84729, 88.0), (1464.547974, 184.0)]"
8122,CCMSLIB00000845720,4309,COC1=CC(=CC(=C1O)OC)C2C3C(CC4=C(C5=C(C=C24)OCO5)O)COC3=O,[M + H]+,Bruker Q-ToF (LCMS),P,,,401.12309405209055,"[(71.012581, 169.0), (73.858826, 184.0), (87.130898, 259.0), (91.037453, 216.0), (91.052971, 841.0), (91.319794, 269.0), (91.586449, 197.0), (99.348351, 174.0), (102.176537, 238.0), (103.052673, 513.0), (104.014259, 231.0), (105.069633, 2908.0), (106.612282, 230.0), (108.275993, 273.0), (109.102104, 146.0), (115.055374, 2467.0), (115.904236, 233.0), (116.057678, 907.0), (117.069801, 4070.0), (117.101677, 106.0), (118.069984, 630.0), (119.051857, 330.0), (119.236771, 82.0), (122.026741, 78.0), (123.043953, 169.0), (124.052879, 135.0), (126.223022, 134.0), (127.055511, 321.0), (129.068527, 1095.0), (131.048431, 6382.0), (132.050949, 699.0), (133.045044, 209.0), (134.073837, 135.0), (142.894806, 221.0), (143.050903, 1238.0), (143.211349, 171.0), (143.559174, 106.0), (144.824661, 231.0), (145.008698, 178.0), (145.065353, 25871.0), (145.096786, 354.0), (146.067795, 2884.0), (146.914932, 181.0), (147.043762, 681.0), (147.077225, 445.0), (147.117371, 192.0), (147.487701, 153.0), (148.048599, 152.0), (149.062912, 150.0), (155.060715, 2795.0), (156.0439, 186.0), (156.063278, 580.0), (157.062027, 593.0), (159.045502, 4727.0), (160.050522, 947.0), (161.061935, 1503.0), (168.069885, 266.0), (168.680695, 160.0), (171.021378, 203.0), (171.043442, 824.0), (172.906418, 144.0), (172.980347, 124.0), (173.015411, 160.0), (173.060501, 16418.0), (173.266937, 214.0), (174.064346, 2819.0), (175.040985, 2405.0), (175.072983, 240.0), (176.04213, 606.0), (181.049652, 154.0), (184.07222, 137.0), (188.046097, 91.0), (188.261215, 122.0), (188.452438, 188.0), (188.529266, 219.0), (188.735474, 265.0), (188.793213, 281.0), (189.006622, 207.0), (189.054596, 21581.0), (189.608673, 192.0), (189.953491, 213.0), (190.007996, 85.0), (190.058868, 1779.0), (191.068726, 1739.0), (199.035416, 605.0), (201.055923, 4844.0), (201.950714, 277.0), (202.0569, 392.0), (203.032455, 129.0), (203.070618, 11856.0), (203.50502, 122.0), (204.073441, 1116.0), (204.49147, 94.0), (212.848526, 80.0), (217.052109, 467.0), (229.042755, 347.0), (231.612595, 186.0), (247.061646, 22386.0), (248.063522, 2585.0), (249.155914, 285.0), (263.066345, 138.0), (305.078888, 195.0), (338.106659, 233.0), (341.100769, 107.0), (350.882233, 153.0), (402.108551, 150.0), (402.246887, 172.0), (1200.76416, 86.0), (1615.415039, 204.0)]"
8156,CCMSLIB00000085800,8102,CC1=NC=C(N1CC(C)O)[N+](=O)[O-],[M + H]+,Unknown (LCMS),P,,,186.089,"[(46.849491, 196.0), (49.191319, 168.0), (50.863728, 152.0), (53.253223, 232.0), (55.467564, 148.0), (56.94331, 108.0), (59.370262, 160.0), (62.21468, 156.0), (63.427814, 120.0), (65.740677, 252.0), (67.015251, 244.0), (69.289284, 176.0), (73.546066, 120.0), (75.283623, 152.0), (80.62693, 148.0), (80.904182, 80.0), (81.097649, 176.0), (81.472702, 184.0), (84.885231, 64.0), (87.105621, 156.0), (92.698624, 176.0), (95.059052, 140.0), (95.665482, 92.0), (98.00206, 140.0), (98.046028, 316.0), (99.142265, 240.0), (99.211647, 56.0), (99.52314, 100.0), (100.374802, 180.0), (100.947929, 144.0), (101.156013, 132.0), (102.983871, 160.0), (107.061127, 156.0), (109.634232, 164.0), (110.36277, 172.0), (110.873558, 180.0), (111.042328, 1328.0), (112.043983, 132.0), (112.55864, 144.0), (112.761452, 72.0), (114.953194, 100.0), (120.20166, 104.0), (122.393738, 132.0), (122.836739, 104.0), (122.944855, 48.0), (123.084595, 224.0), (124.807884, 172.0), (124.841248, 68.0), (124.894623, 132.0), (126.337936, 164.0), (127.985359, 164.0), (128.045044, 4408.0), (128.46994, 88.0), (129.045197, 492.0), (130.042618, 52.0), (130.533356, 28.0), (133.980499, 176.0), (139.087509, 176.0), (140.983551, 36.0), (160.907303, 156.0), (168.917206, 176.0), (943.14856, 172.0), (960.304443, 140.0), (1046.045898, 188.0), (1172.967773, 192.0), (1191.170532, 176.0), (1199.166138, 220.0), (1209.866333, 152.0), (1295.00061, 192.0), (1323.11438, 200.0), (1373.858643, 204.0), (1385.221191, 172.0), (1432.080688, 160.0), (1433.067627, 160.0), (1447.972168, 116.0), (1486.64917, 140.0)]"
8259,CCMSLIB00000579488,8166,CC(=O)NC1=CC=C(C=C1)O,[M + H]+,Orbitrap (LCMS),P,,,152.07060498009054,"[(65.038597, 393492.0), (67.054398, 46096.398438), (82.065201, 243011.0), (92.0494, 727965.625), (93.033501, 861008.0), (109.052299, 49900.601562), (110.059998, 31271858.0), (111.043999, 679254.8125), (134.059998, 721970.8125), (152.070602, 38129436.0)]"
8308,CCMSLIB00000070301,8200,CCCCCC(=O)NC(C(C)C)C(=O)OC(C)(C)C,[M + H]+,Q-ToF (LCMS),P,,,272.22202024009056,"[(94.945694, 180.0), (94.996101, 228.0), (95.230881, 180.0), (95.675995, 248.0), (95.872643, 184.0), (96.165062, 212.0), (96.854988, 196.0), (97.186165, 180.0), (97.2509, 188.0), (97.527725, 200.0), (98.035294, 224.0), (98.062874, 244.0), (98.571823, 188.0), (99.058327, 208.0), (99.081116, 2020.0), (99.220253, 172.0), (99.448792, 228.0), (99.720779, 204.0), (100.046867, 248.0), (100.083397, 192.0), (101.092323, 200.0), (101.230392, 212.0), (101.558937, 204.0), (101.643158, 240.0), (102.044708, 192.0), (102.332298, 204.0), (102.467186, 252.0), (102.893982, 232.0), (102.957146, 276.0), (103.118698, 228.0), (103.183357, 168.0), (103.29454, 284.0), (103.346191, 192.0), (103.454338, 192.0), (103.668945, 228.0), (103.851334, 204.0), (104.405563, 188.0), (104.841042, 180.0), (105.077477, 176.0), (105.941902, 228.0), (106.472931, 208.0), (106.733803, 192.0), (106.779022, 212.0), (106.81192, 172.0), (107.180283, 256.0), (107.617378, 168.0), (107.947853, 212.0), (108.627266, 228.0), (108.668381, 188.0), (108.697411, 172.0), (108.72438, 212.0), (108.944382, 224.0), (109.462059, 176.0), (109.993477, 172.0), (110.110359, 252.0), (110.262276, 248.0), (110.323395, 232.0), (110.388184, 176.0), (110.833862, 200.0), (111.807831, 184.0), (111.839394, 180.0), (111.877266, 244.0), (112.693115, 188.0), (112.89711, 212.0), (112.953041, 216.0), (113.592491, 172.0), (114.008469, 252.0), (114.238007, 212.0), (114.297554, 216.0), (115.15419, 208.0), (115.363503, 188.0), (115.844795, 260.0), (116.226265, 252.0), (116.601913, 208.0), (116.763763, 216.0), (116.816841, 208.0), (116.857697, 248.0), (116.874901, 180.0), (117.077164, 184.0), (117.092239, 268.0), (117.136017, 240.0), (117.174057, 192.0), (117.248573, 228.0), (117.467125, 184.0), (117.514565, 224.0), (117.78862, 188.0), (117.846931, 168.0), (117.973824, 184.0), (117.988846, 264.0), (118.087143, 75796.0), (118.180618, 260.0), (118.288734, 204.0), (118.305237, 240.0), (118.346352, 168.0), (118.389198, 212.0), (118.736153, 180.0), (119.059479, 232.0), (119.088768, 2944.0), (119.748001, 196.0), (119.859589, 192.0), (120.089561, 516.0), (120.260246, 260.0), (120.591011, 248.0), (120.647263, 212.0), (120.721565, 188.0), (120.828705, 212.0), (122.562515, 240.0), (123.113762, 204.0), (123.244034, 240.0), (123.362946, 208.0), (123.763611, 184.0), (123.787956, 272.0), (124.020485, 192.0), (124.788254, 252.0), (126.082825, 264.0), (126.673264, 256.0), (126.971245, 232.0), (127.09166, 200.0), (127.515083, 252.0), (127.534561, 228.0), (127.680641, 272.0), (127.696373, 212.0), (127.925789, 196.0), (128.216232, 260.0), (128.752945, 228.0), (129.136993, 240.0), (129.164124, 204.0), (129.526154, 256.0), (129.813858, 216.0), (129.881866, 196.0), (129.906815, 280.0), (130.460678, 260.0), (130.526596, 188.0), (131.179749, 192.0), (132.275604, 288.0), (132.410797, 176.0), (132.676483, 252.0), (132.983734, 184.0), (133.139786, 168.0), (133.767227, 204.0), (135.445267, 200.0), (136.07579, 204.0), (136.249893, 188.0), (136.437561, 204.0), (136.924179, 168.0), (138.76712, 244.0), (139.041443, 208.0), (139.102448, 208.0), (139.54393, 200.0), (139.63089, 176.0), (140.353546, 180.0), (140.957581, 220.0), (140.976471, 188.0), (141.305008, 256.0), (141.416183, 240.0), (141.525024, 232.0), (141.870789, 208.0), (141.953735, 252.0), (142.126831, 200.0), (142.224091, 256.0), (142.670486, 168.0), (142.753677, 204.0), (142.91774, 176.0), (142.958176, 216.0), (143.15567, 196.0), (143.551086, 272.0), (143.717987, 256.0), (144.255127, 192.0), (144.556351, 212.0), (145.001602, 176.0), (145.711594, 172.0), (146.3535, 200.0), (146.579819, 184.0), (146.902756, 264.0), (146.948578, 184.0), (148.709534, 176.0), (150.666519, 196.0), (151.155319, 308.0), (151.757614, 176.0), (152.05661, 184.0), (152.135284, 204.0), (152.684357, 180.0), (152.941223, 240.0), (153.944229, 180.0), (154.257874, 228.0), (154.524857, 208.0), (154.552063, 168.0), (154.769791, 364.0), (154.85643, 172.0), (154.977768, 236.0), (155.208176, 256.0), (156.323044, 168.0), (156.687668, 192.0), (156.925583, 176.0), (157.017807, 276.0), (157.204834, 224.0), (157.556747, 212.0), (157.83905, 180.0), (158.825378, 192.0), (158.958282, 172.0), (159.543259, 204.0), (160.206451, 240.0), (161.132843, 220.0), (161.438568, 200.0), (161.661087, 176.0), (161.7547, 172.0), (161.817963, 260.0), (162.073669, 204.0), (162.208145, 244.0), (162.501984, 252.0), (162.64151, 236.0), (163.02739, 168.0), (163.123932, 180.0), (163.546005, 264.0), (164.070526, 188.0), (164.149536, 284.0), (165.224396, 176.0), (165.400894, 192.0), (166.051422, 260.0), (166.255661, 180.0), (166.690384, 176.0), (167.114471, 180.0), (167.269699, 200.0), (167.469574, 208.0), (168.464844, 244.0), (168.555222, 216.0), (169.481171, 228.0), (169.571838, 256.0), (169.675476, 172.0), (169.80249, 216.0), (169.919174, 168.0), (169.955475, 200.0), (169.996979, 216.0), (170.05954, 168.0), (170.1548, 35556.0), (170.354828, 272.0), (170.903473, 248.0), (171.067352, 184.0), (171.157883, 4708.0), (171.407272, 176.0), (172.094116, 184.0), (172.161118, 168.0), (172.276855, 192.0), (172.6008, 232.0), (172.621719, 200.0), (172.804733, 184.0), (173.019257, 196.0), (173.139648, 192.0), (173.558762, 180.0), (174.561401, 172.0), (174.821732, 188.0), (175.137527, 232.0), (175.295532, 192.0), (175.553772, 232.0), (175.920364, 216.0), (176.036484, 172.0), (176.490799, 196.0), (176.609741, 204.0), (178.037689, 268.0), (178.159821, 168.0), (178.263397, 216.0), (178.720566, 192.0), (179.298172, 220.0), (179.778, 212.0), (181.023209, 184.0), (182.130386, 176.0), (182.479904, 176.0), (183.391785, 172.0), (183.502274, 192.0), (184.030869, 248.0), (184.549423, 268.0), (184.887405, 176.0), (185.071411, 192.0), (185.764923, 176.0), (185.830002, 208.0), (185.859589, 216.0), (186.169159, 200.0), (186.489609, 216.0), (187.057861, 184.0), (187.104126, 180.0), (187.302826, 248.0), (187.842331, 172.0), (190.208313, 196.0), (190.351013, 168.0), (191.588196, 248.0), (191.893982, 176.0), (192.437286, 220.0), (192.586349, 224.0), (192.85701, 232.0), (193.59256, 176.0), (194.082886, 176.0), (194.573776, 184.0), (195.104172, 264.0), (195.337677, 232.0), (195.493408, 224.0), (196.119797, 184.0), (196.278625, 192.0), (196.392929, 172.0), (196.48494, 260.0), (197.126862, 180.0), (197.473373, 288.0), (197.778229, 196.0), (197.816208, 188.0), (197.89296, 268.0), (197.912552, 272.0), (198.058868, 236.0), (198.149246, 23088.0), (198.448425, 192.0), (198.934113, 204.0), (199.152771, 1548.0), (199.297577, 192.0), (199.696594, 168.0), (200.155304, 608.0), (200.652817, 168.0), (200.772003, 188.0), (202.0793, 320.0), (203.356796, 184.0), (203.881989, 184.0), (204.467606, 204.0), (204.937256, 244.0), (205.011307, 232.0), (207.499924, 192.0), (207.600235, 228.0), (208.099304, 200.0), (210.883789, 264.0), (211.227737, 216.0), (211.25087, 224.0), (211.505402, 192.0), (212.096054, 196.0), 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176.0), (223.064682, 248.0), (229.016846, 192.0), (230.10849, 208.0), (243.131393, 268.0), (244.12384, 220.0), (254.125854, 196.0), (270.315643, 188.0), (272.124237, 172.0), (273.165588, 196.0), (274.129852, 232.0), (290.125122, 184.0), (297.857635, 180.0), (371.179749, 200.0), (469.252655, 196.0), (1037.773438, 188.0), (1404.343018, 192.0), (1445.314697, 180.0), (1456.99353, 232.0), (1457.130127, 216.0), (1457.342773, 220.0), (1477.362793, 244.0), (1493.00354, 172.0), (1507.158447, 208.0), (1509.886108, 172.0), (1526.257202, 204.0), (1546.641724, 204.0), (1551.25354, 272.0), (1564.603027, 196.0), (1574.652588, 224.0), (1588.625366, 200.0), (1591.251099, 224.0), (1592.671997, 228.0), (1593.918701, 200.0), (1597.328003, 264.0), (1615.308472, 236.0), (1618.59729, 220.0), (1622.697144, 224.0), (1626.586304, 252.0), (1629.058594, 236.0), (1637.355957, 188.0), (1638.104736, 172.0), (1651.28833, 176.0), (1653.981445, 176.0), (1654.167603, 204.0), (1685.883179, 200.0), (1692.76001, 204.0), (1698.412598, 200.0), (1698.830811, 196.0), (1708.315063, 268.0), (1713.087646, 204.0), (1715.962646, 244.0), (1720.052734, 196.0), (1721.530029, 196.0), (1722.438599, 204.0), (1747.796631, 276.0), (1747.929688, 260.0), (1751.541382, 224.0), (1755.515259, 224.0), (1764.897095, 192.0), (1769.061768, 244.0), (1771.346924, 256.0), (1772.779053, 268.0), (1779.461548, 184.0), (1783.450073, 252.0), (1785.114014, 176.0), (1787.889038, 192.0), (1789.538208, 232.0), (1812.765747, 296.0), (1814.83313, 220.0), (1816.079224, 172.0), (1821.679199, 316.0), (1826.74353, 220.0), (1832.870972, 204.0), (1840.24585, 200.0), (1846.241943, 224.0), (1846.660889, 196.0), (1851.811157, 200.0), (1853.669434, 168.0), (1862.863037, 204.0), (1863.21521, 208.0), (1870.005493, 208.0), (1871.623291, 200.0), (1873.448486, 220.0), (1876.868652, 196.0), (1877.704712, 168.0), (1879.946899, 244.0), (1881.73291, 224.0), (1882.095337, 196.0), (1882.432007, 216.0), (1888.556885, 256.0), (1891.099609, 168.0), (1894.795654, 184.0), (1896.37207, 212.0), (1896.735962, 188.0), (1904.064575, 220.0), (1910.120239, 248.0), (1913.469238, 240.0), (1923.071533, 188.0), (1928.807861, 204.0), (1930.852905, 204.0), (1936.661987, 204.0), (1943.102417, 240.0), (1949.746826, 192.0), (1957.141846, 172.0), (1957.370605, 240.0), (1958.823242, 200.0), (1968.67981, 172.0), (1969.553833, 176.0), (1972.097412, 220.0), (1974.589722, 240.0), (1976.827026, 212.0), (1979.499268, 248.0), (1980.171997, 172.0), (1984.760498, 224.0), (1987.447021, 172.0), (1992.443604, 236.0), (1998.549072, 180.0), (2000.025757, 196.0), (2000.532959, 168.0), (2000.871094, 180.0), (2002.544434, 248.0), (2003.140991, 228.0), (2003.791138, 176.0)]"
8315,CCMSLIB00004722104,8206,CC1=C(C=CC(=C1)Cl)NC(=O)CCC2=CC=C(C=C2)S(=O)(=O)NCC(C)C,[M + H]+,Q-ToF (LCMS),P,,,409.1347177920905,"[(105.070412, 347.0), (105.126114, 6.0625), (107.052719, 43.25), (117.069939, 59.409092), (119.048752, 60.094696), (120.499207, 17.556818), (120.955505, 18.918478), (121.061707, 499.24765), (121.121101, 10.446428), (121.357346, 22.107759), (122.060104, 61.986938), (130.395935, 5.017857), (132.015335, 77.551468), (132.058777, 222.84549), (132.089828, 25.0), (132.381775, 9.375), (133.064316, 1122.148071), (133.125458, 9.625), (133.684662, 20.75), (133.826843, 15.1875), (134.446259, 42.532894), (134.466858, 10.083333), (139.282471, 8.0), (139.313934, 19.333334), (139.343491, 27.083334), (139.368698, 14.006579), (139.54126, 29.0), (139.763412, 15.625), (140.026016, 9276.301758), (140.091568, 221.532898), (140.146698, 54.041668), (140.170883, 15.28125), (140.211868, 11.013889), (140.232544, 27.222221), (140.27092, 27.78125), (140.294052, 9.009615), (140.343872, 11.05), (140.382004, 56.805), (140.429611, 37.135868), (140.507889, 13.083333), (140.558182, 16.053572), (140.620071, 18.0), (140.644882, 32.01923), (140.735016, 14.471154), (140.847076, 19.038794), (140.999893, 24.289286), (141.034164, 1304.938232), (141.07283, 55.333332), (141.097321, 26.595589), (141.171387, 15.875), (141.351257, 30.013159), (141.52916, 10.208333), (141.591202, 5.0625), (141.773529, 44.820454), (142.040421, 335.093353), (142.092743, 16.013889), (142.90686, 14.694445), (143.406128, 25.0), (143.789795, 8.011364), (151.099747, 14.083333), (153.036285, 43.041668), (162.124649, 64.689026), (167.742371, 17.75), (168.021698, 195.125), (168.104904, 6.0), (168.123962, 12.375), (168.209, 10.006579), (176.144409, 87.184425), (176.171295, 9.5), (176.336197, 21.25), (186.049423, 69.408951), (187.879791, 5.013889), (194.095932, 203.796051), (194.144882, 17.009615), (194.306793, 28.208334), (195.105392, 156.058823), (195.242477, 21.875), (196.108154, 24.083334), (208.072495, 31.939516), (208.110733, 50.0), (208.482544, 42.515244), (209.119278, 179.512817), (209.163544, 11.875), (209.343918, 25.570946), (209.588989, 31.100609), (212.036667, 274.671814), (212.069534, 31.027779), (222.208954, 38.892857), (228.642319, 8.680555), (228.791519, 15.075), (228.930023, 20.657608), (229.524277, 15.0625), (230.071304, 692.010437), (230.155563, 5.125), (235.877686, 20.361111), (236.105927, 449.087341), (236.661163, 40.339287), (237.114243, 428.084656), (237.197617, 6.0625), (237.739548, 15.408334), (238.119217, 142.654419), (238.16124, 19.450001), (239.227325, 9.007353), (240.107635, 374.390411), (240.170547, 9.025), (242.764114, 14.675), (243.100037, 16.083334), (244.087616, 365.605591), (244.15506, 12.471154), (244.760452, 34.185608), (244.784409, 17.375), (254.071808, 39.013889), (258.06543, 24.5), (266.071014, 12.321428), (268.102814, 323.44397), (268.175018, 11.075), (268.376312, 21.570652), (270.7117, 29.208334), (271.415161, 18.605), (272.085114, 1965.805786), (272.154785, 42.200001), (272.201691, 74.408333), (272.246704, 31.471153), (272.290375, 19.347221), (272.42923, 31.532894), (272.573944, 43.017857), (272.648987, 34.100609), (272.673645, 13.0), (272.694794, 18.266304), (272.788513, 62.448277), (272.817993, 31.272728), (272.890137, 12.011364), (273.053986, 10.920455), (273.084503, 384.891724), (273.136963, 12.164474), (273.441162, 27.125), (273.989136, 25.0), (286.612488, 19.446428), (287.205292, 41.49128), (287.290161, 29.205), (288.050201, 78.41523), (288.07901, 1296.320679), (288.164825, 20.680555), (288.21582, 8.5625), (288.307251, 28.595589), (288.350586, 15.28125), (288.385742, 24.025), (288.610382, 41.061275), (288.632202, 16.0625), (288.731293, 40.142242), (288.788818, 17.360294), (289.077454, 85.029411), (289.213562, 9.0), (289.374634, 24.321428), (289.407318, 7.333333), (289.864746, 25.004999), (334.296387, 6.05), (334.455872, 26.003571), (335.761261, 33.044998), (336.044373, 1410.51062), (336.131775, 12.009615), (336.179199, 10.5), (336.233429, 5.025), (336.271667, 28.799999), (336.361542, 6.160714), (336.43811, 39.25), (336.879547, 21.111841), (336.986572, 10.208333), (337.046783, 343.315521), (337.139465, 7.347222), (353.070312, 677.40155), (353.521362, 22.036291), (354.073242, 112.08654), (354.123444, 8.013889), (354.195435, 29.011906), (354.280579, 15.0), (355.374847, 29.803572), (406.791199, 19.625), (409.133514, 743.356812), (409.202393, 19.009615), (409.374603, 7.875), (409.781799, 13.225), (410.136993, 71.11364), (410.345398, 22.961956)]"
8334,CCMSLIB00000478515,8215,CC1=C(C2=C(C(=C1O)O)OC(=C2)C3=C(C(=C(C(=C3C=O)O)O)O)C)C=O,[M + H]+,Q-ToF (LCMS),P,,,359.0761438600905,"[(107.04847, 400.0), (111.045204, 808.0), (121.02948, 620.0), (123.044922, 492.0), (129.06868, 408.0), (131.047623, 484.0), (135.046143, 588.0), (139.039047, 2572.0), (140.044189, 460.0), (141.055344, 412.0), (141.073334, 1072.0), (143.086853, 328.0), (145.068329, 612.0), (145.102478, 692.0), (147.045654, 384.0), (151.041199, 812.0), (152.063217, 788.0), (153.019684, 588.0), (153.060364, 616.0), (154.075531, 744.0), (155.085999, 2708.0), (158.070343, 440.0), (159.04718, 428.0), (159.078629, 420.0), (160.050369, 544.0), (161.024719, 628.0), (163.040161, 12532.0), (164.044815, 1760.0), (165.070389, 3408.0), (166.075821, 900.0), (167.035843, 1708.0), (167.084915, 772.0), (168.057831, 540.0), (169.0672, 892.0), (170.080826, 292.0), (171.080795, 456.0), (173.060638, 428.0), (173.098145, 564.0), (174.098648, 352.0), (175.041428, 488.0), (177.055222, 3100.0), (178.062637, 420.0), (179.034393, 536.0), (181.066513, 664.0), (182.073502, 448.0), (183.081116, 6096.0), (184.054703, 464.0), (184.083923, 1152.0), (185.058167, 476.0), (186.066864, 340.0), (186.096771, 424.0), (187.044418, 368.0), (187.075302, 260.0), (187.099594, 252.0), (189.055145, 900.0), (190.06221, 540.0), (191.034805, 3152.0), (191.069946, 720.0), (192.045013, 1108.0), (193.053345, 3152.0), (194.054184, 436.0), (195.028961, 2684.0), (195.079422, 1696.0), (196.031555, 620.0), (196.05455, 612.0), (197.059357, 892.0), (198.067703, 616.0), (199.074875, 2012.0), (200.0793, 544.0), (201.05452, 1492.0), (201.091293, 1852.0), (202.060532, 288.0), (203.035751, 420.0), (205.052322, 1808.0), (206.057388, 3928.0), (207.062042, 956.0), (209.060654, 676.0), (210.068359, 460.0), (211.077057, 18068.0), (212.079636, 2260.0), (213.053665, 776.0), (213.086639, 748.0), (214.063217, 1716.0), (215.07016, 1732.0), (216.073853, 768.0), (217.049805, 368.0), (217.091522, 532.0), (218.081345, 492.0), (219.027573, 1084.0), (219.06778, 612.0), (220.073837, 416.0), (221.05896, 2888.0), (222.064545, 692.0), (223.073349, 844.0), (224.046371, 260.0), (226.062531, 444.0), (227.070053, 1516.0), (228.03746, 324.0), (228.082199, 440.0), (229.051147, 1312.0), (229.086105, 8892.0), (230.054825, 384.0), (230.092087, 1320.0), (231.033554, 544.0), (231.064133, 588.0), (232.072006, 440.0), (233.080307, 760.0), (234.045181, 256.0), (237.033005, 312.0), (238.061523, 356.0), (239.071091, 13076.0), (240.075165, 2904.0), (241.047287, 344.0), (241.084503, 1452.0), (242.058609, 3992.0), (243.06456, 4360.0), (244.072296, 940.0), (245.047409, 428.0), (245.08046, 916.0), (247.101486, 448.0), (249.055832, 1708.0), (250.062042, 580.0), (251.069519, 492.0), (252.041595, 636.0), (253.047134, 692.0), (255.067474, 296.0), (256.072906, 908.0), (257.042633, 1852.0), (257.081055, 20880.0), (258.085052, 4940.0), (259.058807, 360.0), (259.089661, 444.0), (260.025391, 420.0), (260.067261, 796.0), (261.066742, 472.0), (265.048248, 436.0), (266.058197, 416.0), (267.066528, 11184.0), (268.071136, 1496.0), (269.047119, 592.0), (269.07843, 1844.0), (270.053192, 1640.0), (271.060944, 1464.0), (272.062805, 744.0), (273.03894, 372.0), (273.072388, 540.0), (274.047577, 940.0), (274.082184, 372.0), (275.054993, 6708.0), (275.089325, 1404.0), (276.057953, 920.0), (277.050568, 364.0), (280.044403, 432.0), (283.061829, 340.0), (284.06897, 716.0), (285.076477, 20524.0), (286.079315, 3760.0), (287.085358, 576.0), (288.062012, 2580.0), (289.070557, 2536.0), (290.068207, 336.0), (295.058868, 7364.0), (296.065613, 944.0), (297.069458, 532.0), (298.045532, 2452.0), (299.055206, 728.0), (300.058716, 588.0), (301.068787, 984.0), (302.045715, 504.0), (303.086395, 7312.0), (304.088562, 1400.0), (305.095551, 280.0), (312.060211, 1072.0), (313.071625, 46536.0), (313.202881, 276.0), (314.073669, 7384.0), (315.086365, 29528.0), (316.058807, 2484.0), (316.089172, 5192.0), (317.06424, 756.0), (317.093719, 972.0), (323.054535, 1776.0), (324.063995, 336.0), (329.064667, 732.0), (330.065491, 1104.0), (331.081421, 53648.0), (332.084045, 6592.0), (333.08905, 2152.0), (337.075287, 400.0), (340.825928, 384.0), (340.983917, 432.0), (341.066467, 87608.0), (341.666565, 260.0), (342.069031, 13700.0), (343.069702, 2324.0), (344.056793, 292.0), (345.053375, 288.0), (357.062225, 1284.0), (357.112, 256.0), (359.076965, 29684.0), (360.079834, 6016.0), (361.082245, 920.0)]"
8405,CCMSLIB00000577814,8261,CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=C(C=C3)O)C)C(C)C)CC4=CC=CC=C4)C,[M + H]+,Unknown (LCMS),P,,,800.4116714760905,"[(119.077583, 436.0), (134.097656, 3144.0), (135.100754, 448.0), (150.092361, 1704.0), (180.10318, 296.0), (216.128784, 420.0), (233.127365, 260.0), (234.149689, 660.0), (235.156372, 452.0), (244.131653, 4288.0), (244.328476, 312.0), (245.117752, 424.0), (245.143143, 1092.0), (250.138016, 788.0), (260.130737, 2068.0), (261.134552, 684.0), (262.144623, 1800.0), (263.144897, 896.0), (278.138458, 864.0), (279.139862, 344.0), (362.196899, 1044.0), (378.190704, 628.0), (379.19931, 460.0), (411.230225, 520.0), (495.298187, 276.0), (522.259949, 268.0), (539.285767, 500.0), (541.32019, 336.0), (557.259766, 572.0), (558.291443, 284.0), (639.331238, 276.0), (772.35199, 288.0), (800.414978, 4868.0), (801.416687, 3332.0), (802.397766, 1236.0), (802.49585, 276.0), (803.311829, 312.0), (803.408875, 720.0), (804.406555, 412.0), (818.378906, 684.0), (818.428345, 1104.0), (819.404785, 596.0), (819.460022, 332.0), (820.464905, 272.0)]"
8421,CCMSLIB00000848895,8273,CC(=CCC1=C(C=CC(=C1O)C2CC3=C(C=C(C(=C3OC)CC=C(C)C)O)OC2)O)C,[M + H]+,Bruker Q-ToF (LCMS),P,,,425.2322505760905,"[(70.000977, 224.0), (70.017349, 285.0), (70.073082, 559.0), (72.087891, 244.0), (74.910034, 127.0), (75.723289, 267.0), (76.428001, 193.0), (77.039047, 720.0), (77.168251, 162.0), (77.29789, 166.0), (77.80941, 85.0), (78.360703, 244.0), (79.053551, 4745.0), (79.139847, 297.0), (79.581306, 215.0), (79.903709, 210.0), (80.024864, 388.0), (80.061508, 446.0), (81.069664, 1360.0), (81.228424, 112.0), (82.036736, 341.0), (83.047882, 407.0), (84.451164, 79.0), (85.0289, 299.0), (85.046379, 151.0), (85.063042, 273.0), (89.019821, 224.0), (89.040657, 188.0), (90.573639, 88.0), (91.001503, 143.0), (91.056381, 3428.0), (91.341125, 138.0), (92.057693, 361.0), (92.859932, 274.0), (93.033424, 11011.0), (93.070366, 1452.0), (93.574295, 156.0), (93.795029, 208.0), (94.038879, 2086.0), (95.007652, 230.0), (95.048515, 7850.0), (95.08667, 931.0), (95.263313, 218.0), (96.053474, 729.0), (97.06559, 1990.0), (97.758522, 825.0), (98.333321, 187.0), (98.851822, 156.0), (98.909172, 106.0), (99.431427, 206.0), (100.172691, 186.0), (101.02388, 147.0), (102.23777, 176.0), (102.496933, 220.0), (102.782532, 173.0), (103.055756, 1084.0), (103.300217, 196.0), (104.059776, 177.0), (104.530296, 309.0), (104.772499, 261.0), (104.949318, 181.0), (105.044594, 4959.0), (105.069984, 3505.0), (106.040688, 108.0), (106.072876, 302.0), (106.668762, 210.0), (107.0112, 97.0), (107.048615, 6875.0), (107.085922, 127.0), (108.050842, 156.0), (108.552162, 322.0), (109.064308, 8016.0), (110.033714, 334.0), (110.066795, 824.0), (110.431122, 149.0), (110.777145, 74.0), (111.04306, 269.0), (111.08226, 196.0), (113.020767, 230.0), (115.055786, 774.0), (115.522072, 234.0), (116.037498, 213.0), (116.063202, 256.0), (117.029938, 350.0), (117.071037, 669.0), (118.038765, 140.0), (118.070992, 251.0), (119.046402, 957.0), (119.088356, 1042.0), (119.638138, 235.0), (119.722542, 198.0), (119.929611, 235.0), (120.055656, 358.0), (120.815125, 190.0), (121.063736, 2921.0), (121.863197, 131.0), (122.038185, 303.0), (122.06826, 729.0), (122.102158, 173.0), (123.043816, 24258.0), (123.080368, 1191.0), (123.184364, 153.0), (124.048988, 1169.0), (124.084457, 131.0), (125.058594, 1384.0), (125.198692, 78.0), (125.655525, 200.0), (126.061447, 287.0), (127.055084, 194.0), (128.066559, 234.0), (128.306259, 246.0), (129.070923, 214.0), (131.049164, 3024.0), (131.084152, 873.0), (131.417297, 128.0), (132.051147, 825.0), (132.38829, 236.0), (132.919159, 112.0), (133.023773, 849.0), (133.065063, 5757.0), (133.098343, 174.0), (134.032578, 222.0), (134.070938, 572.0), (134.256805, 123.0), (134.669083, 215.0), (134.692871, 90.0), (134.754547, 117.0), (134.883011, 128.0), (134.936798, 221.0), (135.044128, 138191.0), (135.078964, 1437.0), (135.511765, 471.0), (135.681046, 99.0), (135.729767, 135.0), (135.78978, 126.0), (136.047546, 12087.0), (136.082474, 93.0), (137.059769, 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(153.055054, 78620.0), (153.194077, 134.0), (153.263367, 89.0), (154.057175, 6915.0), (154.802719, 349.0), (154.825607, 203.0), (155.082809, 1115.0), (155.141022, 128.0), (155.249664, 106.0), (155.281891, 124.0), (156.08255, 282.0), (156.111343, 143.0), (156.842636, 170.0), (157.004059, 135.0), (157.062668, 406.0), (157.105911, 218.0), (158.068832, 482.0), (159.043793, 3963.0), (159.078445, 528.0), (159.119247, 115.0), (159.258865, 101.0), (159.606888, 166.0), (160.04747, 158.0), (161.060272, 27124.0), (161.097824, 921.0), (161.670685, 133.0), (162.064133, 2614.0), (162.10643, 211.0), (162.648621, 247.0), (163.039963, 1748.0), (163.076035, 6233.0), (163.125, 139.0), (163.395721, 141.0), (164.048294, 1777.0), (164.078827, 442.0), (164.841919, 103.0), (165.054916, 66268.0), (165.095123, 447.0), (165.136108, 145.0), (165.229736, 121.0), (165.465637, 132.0), (165.849365, 173.0), (165.971985, 204.0), (166.057526, 5133.0), (166.309189, 108.0), (166.334122, 290.0), (167.001877, 136.0), (167.070297, 28604.0), (167.110474, 206.0), (167.380051, 179.0), (167.864136, 99.0), (167.999496, 206.0), (168.075409, 1656.0), (168.655487, 89.0), (169.034683, 187.0), (169.062164, 571.0), (169.099487, 166.0), (170.065964, 177.0), (170.103912, 230.0), (171.054825, 330.0), (171.077377, 493.0), (172.051453, 369.0), (173.062851, 714.0), (173.096939, 1058.0), (173.672134, 79.0), (174.066864, 1277.0), (175.07309, 254.0), (175.450714, 246.0), (176.046127, 754.0), (176.07309, 237.0), (176.094193, 194.0), (176.249084, 97.0), (176.440796, 157.0), (177.055237, 7981.0), (177.090027, 164.0), (177.123352, 195.0), (177.935699, 157.0), (178.043015, 118.0), (178.061707, 316.0), (178.917465, 296.0), (179.070511, 43446.0), (180.075089, 4267.0), (181.021912, 79.0), (181.060822, 514.0), (181.103287, 249.0), (182.071426, 299.0), (183.083023, 866.0), (183.425201, 112.0), (184.085495, 216.0), (184.60463, 149.0), (185.058014, 594.0), (185.36763, 77.0), (186.069153, 493.0), (186.098419, 223.0), (186.932388, 275.0), (187.039856, 313.0), (187.077942, 1017.0), (187.117401, 97.0), (188.086945, 838.0), (188.474335, 104.0), (189.050446, 874.0), (189.091415, 11775.0), (189.136337, 178.0), (189.844833, 195.0), (190.091385, 1581.0), (190.579529, 102.0), (191.071182, 10162.0), (191.107361, 54552.0), (191.145081, 370.0), (191.3414, 182.0), (192.073776, 1331.0), (192.110916, 6408.0), (193.085403, 1918.0), (193.11972, 509.0), (193.20726, 69.0), (193.327927, 262.0), (195.0802, 495.0), (196.083145, 155.0), (197.065948, 127.0), (197.093857, 798.0), (198.068115, 364.0), (199.075378, 542.0), (200.083679, 422.0), (200.515732, 97.0), (201.088318, 427.0), (201.226501, 105.0), (201.406677, 83.0), (202.453964, 97.0), (203.069199, 325.0), (203.108032, 2059.0), (203.236649, 304.0), (204.06778, 94.0), (204.113464, 957.0), (205.085541, 658.0), (205.122726, 997.0), (206.124359, 578.0), (207.07724, 651.0), (208.109207, 156.0), (209.094666, 196.0), (211.073898, 1487.0), (212.074768, 305.0), (213.093567, 1161.0), (214.057571, 141.0), (214.9935, 164.0), (215.079987, 384.0), (215.109711, 1257.0), (216.1138, 754.0), (217.090408, 307.0), (217.123077, 1890.0), (218.12793, 277.0), (219.102493, 6496.0), (219.857819, 157.0), (220.106155, 154.0), (220.134155, 207.0), (220.648926, 86.0), (220.989716, 132.0), (221.065063, 165.0), (221.118942, 52209.0), (222.072632, 181.0), (222.121765, 3987.0), (223.073425, 282.0), (223.123901, 119.0), (224.75415, 83.0), (225.090179, 1222.0), (226.100571, 126.0), (227.075684, 231.0), (227.112076, 701.0), (228.092148, 183.0), (229.083572, 207.0), (229.12738, 116.0), (231.064194, 143.0), (232.110703, 277.0), (233.117142, 7375.0), (234.063324, 125.0), (234.120453, 908.0), (234.587036, 165.0), (235.075897, 1181.0), (235.132584, 3247.0), (235.456421, 79.0), (235.756454, 123.0), (235.997513, 86.0), (236.047684, 287.0), (236.073578, 473.0), (236.142319, 400.0), (237.047134, 372.0), (237.086868, 141.0), (237.110977, 238.0), (238.062912, 140.0), (239.070023, 1416.0), (239.100555, 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(326.212128, 78.0), (327.191925, 84.0), (329.210846, 1014.0), (330.216492, 96.0), (331.224487, 157.0), (335.115509, 105.0), (337.218903, 400.0), (341.126862, 212.0), (341.183563, 210.0), (341.209839, 313.0), (343.209869, 148.0), (343.237946, 122.0), (344.237793, 117.0), (351.197205, 121.0), (353.196442, 80.0), (354.204956, 121.0), (355.222656, 184.0), (361.094147, 181.0), (361.210815, 110.0), (367.221436, 364.0), (370.987854, 113.0), (373.197052, 100.0), (375.184875, 92.0), (379.227142, 128.0), (381.245087, 115.0), (385.242554, 282.0), (388.178711, 131.0), (391.046692, 99.0), (391.22699, 720.0), (391.786011, 86.0), (397.233765, 116.0), (401.182892, 110.0), (403.103333, 71.0), (407.22403, 148.0), (409.142609, 132.0), (409.239105, 1026.0), (410.243347, 136.0), (423.193359, 257.0), (427.24649, 529.0), (428.244873, 110.0), (445.263641, 294.0), (467.242981, 95.0), (481.323517, 95.0), (487.185516, 243.0), (487.265686, 220.0), (495.232239, 470.0), (513.048523, 164.0), (513.252747, 955.0), 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8483,CCMSLIB00000848682,8310,CC(C=C(C)C(C(C)C(C(C=CCCC=CC(=O)OC)OC)O)O)C(=O)CCCC(CC(=O)N)CC(=O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,540.3167084720906,"[(70.062798, 280.0), (70.074455, 261.0), (71.02565, 222.0), (71.049934, 1826.0), (71.069679, 261.0), (71.111938, 173.0), (72.631554, 287.0), (74.117668, 300.0), (75.303024, 68.0), (76.411812, 344.0), (77.022041, 266.0), (77.037994, 489.0), (78.175591, 197.0), (78.727119, 140.0), (79.053772, 4564.0), (79.668602, 222.0), (80.056252, 359.0), (80.163597, 268.0), (80.525764, 128.0), (81.031746, 2967.0), (81.069168, 8925.0), (81.348991, 148.0), (81.845116, 109.0), (82.041306, 531.0), (82.072563, 1049.0), (82.124466, 208.0), (82.574707, 160.0), (82.662308, 71.0), (82.87944, 290.0), (83.044998, 439.0), (83.066124, 75.0), (83.084213, 3714.0), (83.987122, 53.0), (84.042747, 241.0), (84.081467, 1067.0), (85.000114, 52.0), (85.027199, 90.0), (85.064636, 1588.0), (85.164581, 137.0), (85.679886, 319.0), (86.019516, 238.0), (87.025696, 112.0), 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1257.0), (280.028229, 162.0), (280.066162, 340.0), (280.156311, 62845.0), (280.292023, 134.0), (280.40213, 157.0), (280.498077, 123.0), (280.713806, 87.0), (281.103363, 455.0), (281.159424, 9312.0), (282.105438, 135.0), (282.166443, 541.0), (282.819855, 60.0), (283.079681, 56.0), (283.14975, 468.0), (283.546967, 53.0), (284.124603, 133.0), (284.159729, 457.0), (285.141235, 428.0), (286.179077, 315.0), (287.152985, 456.0), (289.163147, 654.0), (289.208008, 531.0), (290.177429, 1704.0), (290.684937, 203.0), (290.937042, 99.0), (291.196838, 2644.0), (291.292999, 191.0), (291.489227, 132.0), (291.528595, 62.0), (291.921509, 191.0), (292.129303, 389.0), (292.193359, 53018.0), (292.260193, 166.0), (292.401062, 158.0), (292.566101, 149.0), (292.703003, 90.0), (292.815338, 103.0), (293.082062, 173.0), (293.177887, 30725.0), (293.246124, 131.0), (293.332642, 71.0), (293.411224, 155.0), (293.446808, 82.0), (293.954193, 79.0), (294.112183, 404.0), (294.181824, 5619.0), (295.092682, 70.0), (295.170258, 411.0), (295.220093, 95.0), (295.41272, 92.0), (295.784943, 103.0), (296.166229, 398.0), (297.156799, 253.0), (298.170837, 1288.0), (299.169983, 836.0), (299.599762, 70.0), (299.982056, 103.0), (300.167236, 491.0), (300.203033, 396.0), (301.159149, 589.0), (302.114044, 168.0), (302.177277, 781.0), (302.942963, 53.0), (303.149384, 624.0), (303.215393, 260.0), (304.130432, 168.0), (304.176788, 548.0), (304.190186, 516.0), (304.65744, 114.0), (305.147247, 413.0), (305.188385, 403.0), (306.140533, 227.0), (306.175842, 298.0), (307.121399, 226.0), (307.174225, 151.0), (307.225464, 186.0), (308.189484, 5576.0), (308.264923, 185.0), (309.149719, 451.0), (309.194946, 1428.0), (309.749512, 103.0), (309.792053, 178.0), (310.069244, 91.0), (310.203278, 42889.0), (310.423401, 176.0), (310.514862, 115.0), (310.705414, 333.0), (311.169586, 962.0), (311.206451, 5150.0), (311.827881, 72.0), (312.159698, 157.0), (313.161102, 355.0), (313.194733, 399.0), (313.302673, 71.0), (313.446533, 60.0), (314.17926, 876.0), (315.165375, 422.0), (315.197327, 176.0), (316.986755, 82.0), (317.191406, 780.0), (318.17157, 1076.0), (319.153442, 336.0), (320.187653, 323.0), (321.174805, 228.0), (321.205902, 136.0), (321.720306, 63.0), (322.206116, 223.0), (323.157898, 415.0), (323.191437, 267.0), (324.212311, 107.0), (325.150635, 264.0), (326.109253, 61.0), (326.143738, 302.0), (326.177795, 1609.0), (327.182129, 399.0), (328.180725, 214.0), (329.150848, 575.0), (329.173676, 632.0), (331.18042, 369.0), (332.149719, 214.0), (332.190643, 200.0), (333.175507, 174.0), (334.202545, 211.0), (335.198486, 404.0), (336.207031, 446.0), (337.191589, 515.0), (337.210449, 528.0), (338.150208, 238.0), (338.213379, 139.0), (339.154816, 253.0), (339.68869, 140.0), (340.150299, 207.0), (340.19162, 985.0), (341.173004, 910.0), (342.179138, 143.0), (342.204926, 386.0), (343.172363, 410.0), (344.192596, 770.0), (345.180969, 2013.0), (346.17334, 599.0), (347.176544, 634.0), (348.198151, 170.0), (348.237549, 99.0), (349.186951, 272.0), (349.951782, 92.0), (350.203613, 173.0), (351.158203, 196.0), (352.194702, 83.0), (352.221375, 123.0), (353.182709, 158.0), (354.124329, 182.0), (354.215729, 610.0), (355.158203, 124.0), (355.194214, 287.0), (356.182861, 269.0), (357.172424, 828.0), (358.171112, 126.0), (358.20755, 473.0), (359.21283, 522.0), (360.183502, 204.0), (360.228088, 143.0), (361.138489, 105.0), (361.162262, 140.0), (361.20813, 208.0), (361.751373, 153.0), (362.119202, 264.0), (362.213562, 633.0), (363.200867, 937.0), (363.239746, 188.0), (364.06192, 144.0), (364.098633, 158.0), (364.184906, 987.0), (365.173981, 365.0), (366.157654, 342.0), (367.195221, 252.0), (367.238098, 224.0), (367.871185, 120.0), (368.251007, 481.0), (369.196198, 69.0), (370.200836, 352.0), (371.177734, 124.0), (371.228027, 159.0), (372.145844, 234.0), (372.220917, 555.0), (373.203064, 571.0), (374.197784, 169.0), (375.226074, 251.0), (376.235107, 866.0), (376.677643, 52.0), (377.213654, 1125.0), (377.287262, 162.0), (378.187714, 238.0), (378.217194, 276.0), (379.194122, 128.0), (379.224823, 354.0), (380.197998, 198.0), (380.231842, 427.0), (381.204285, 1011.0), (382.203522, 740.0), (383.19162, 624.0), (384.191589, 373.0), (385.210022, 312.0), (386.209869, 710.0), (387.143768, 207.0), (387.200958, 884.0), (388.203339, 269.0), (389.202667, 136.0), (390.680115, 136.0), (391.229645, 190.0), (392.24115, 149.0), (393.989777, 168.0), (394.193542, 142.0), (394.243774, 1752.0), (395.2258, 1942.0), (396.192413, 68.0), (396.236542, 692.0), (397.120026, 78.0), (397.242767, 163.0), (398.228882, 310.0), (401.21579, 168.0), (403.217224, 93.0), (404.224854, 4148.0), (405.161957, 60.0), (405.213989, 2952.0), (406.221008, 149.0), (406.490784, 53.0), (408.241272, 147.0), (409.254395, 211.0), (411.215332, 117.0), (412.254089, 1348.0), (413.237457, 1129.0), (414.2034, 156.0), (414.238434, 445.0), (414.272491, 327.0), (415.219208, 138.0), (416.248077, 330.0), (418.241669, 157.0), (419.220215, 238.0), (422.178802, 460.0), (422.234955, 8208.0), (422.333405, 99.0), (422.607544, 79.0), (423.087311, 146.0), (423.149628, 108.0), (423.222656, 7966.0), (423.30188, 118.0), (424.225952, 1360.0), (424.678772, 64.0), (425.035645, 75.0), (425.239044, 363.0), (425.463318, 100.0), (425.916809, 120.0), (426.203705, 151.0), (427.131287, 136.0), (427.25177, 206.0), (430.973785, 56.0), (432.243408, 214.0), (434.239685, 232.0), (436.195435, 365.0), (436.250427, 299.0), (437.24295, 687.0), (438.23288, 254.0), (439.917114, 170.0), (440.248749, 5618.0), (440.97403, 148.0), (441.233734, 4986.0), (441.462006, 70.0), (442.234375, 992.0), (444.238342, 87.0), (444.28186, 378.0), (444.595093, 258.0), (448.265167, 73.0), (453.17926, 98.0), (454.259186, 6055.0), (454.330688, 132.0), (455.091675, 167.0), (455.179535, 134.0), (455.256897, 3783.0), (455.342102, 101.0), (456.250061, 367.0), (458.254822, 715.0), (459.26236, 65.0), (469.590363, 57.0), (471.239685, 217.0), (472.147919, 133.0), (472.272858, 10356.0), (473.275177, 3091.0), (473.816437, 71.0), (474.265839, 217.0), (486.289124, 1163.0), (487.272614, 368.0), (487.301758, 437.0), (490.283203, 5223.0), (491.225433, 257.0), (491.288788, 951.0), (492.288696, 208.0), (504.202972, 153.0), (504.297211, 2851.0), (504.36499, 131.0), (505.160828, 121.0), (505.302063, 439.0), (510.571381, 105.0), (522.312195, 421.0), (523.315857, 380.0), (539.3526, 99.0), (540.237793, 211.0), (540.302979, 119.0), (541.265991, 205.0), (576.047424, 242.0), (617.911499, 81.0), (1271.123291, 87.0), (1321.807373, 324.0), (1342.51001, 163.0), (1348.321655, 60.0), (1577.206909, 176.0), (1580.478271, 308.0), (1602.219482, 226.0), (1603.159058, 302.0), (1656.944702, 136.0), (1657.668823, 177.0), (1688.970459, 185.0), (1719.318604, 122.0), (1784.33313, 173.0), (1793.186768, 175.0), (1807.175537, 343.0), (1832.645508, 221.0), (1842.078613, 350.0), (1844.090454, 369.0), (1872.823975, 384.0), (1885.78418, 237.0), (1887.397095, 303.0), (1944.003906, 295.0), (1958.011353, 244.0), (1959.692139, 162.0), (1963.707031, 228.0), (1973.81311, 163.0), (1974.105225, 128.0), (1982.022827, 217.0), (1994.165283, 223.0), (1994.454834, 280.0), (2002.897827, 203.0)]"
8485,CCMSLIB00003137698,7965,C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N,[M + H]+,Unknown (LCMS),P,,,508.00302191409054,"[(91.546051, 51.703876), (97.027199, 2530.671387), (97.098793, 43.535355), (100.519127, 54.844337), (104.234886, 54.187511), (113.765686, 67.667725), (119.033745, 217.958237), (127.37854, 46.238567), (129.743637, 59.532146), (135.884689, 85.468895), (135.899017, 77.499802), (135.90271, 57.016125), (135.941971, 79.399101), (135.946426, 72.244827), (135.96611, 146.194733), (135.975479, 108.508171), (135.980194, 108.52964), (135.984863, 111.540726), (135.989746, 119.693199), (135.994461, 123.399193), (135.999313, 141.222061), (136.004227, 167.053757), (136.008942, 163.343613), (136.013412, 160.992706), (136.018707, 227.830093), (136.023178, 214.168167), (136.02832, 264.076721), (136.032959, 303.855377), (136.03688, 241.436249), (136.042786, 412.586823), (136.059845, 48802.550781), (136.076263, 216.955017), (136.080917, 345.346344), (136.085663, 339.114807), (136.090057, 259.64566), (136.095352, 271.697479), (136.099731, 196.556564), (136.10463, 189.827347), (136.109756, 191.726807), (136.113846, 133.315369), (136.11937, 160.982132), (136.123779, 122.298706), (136.128708, 111.872139), (136.133896, 149.138), (136.137268, 94.865372), (136.14357, 118.884377), (136.147614, 93.889435), (136.152359, 81.142609), (136.157928, 110.229431), (136.162216, 72.408409), (136.167664, 131.242813), (177.525436, 53.446117), (178.069611, 227.139618), (211.58168, 45.740051), (214.069077, 198.937775), (216.024841, 559.80658), (216.141907, 52.431984), (223.373505, 48.040146), (224.684525, 48.194366), (232.079529, 1126.05249), (244.48848, 52.89682), (250.09021, 320.97467), (251.169724, 52.19096), (258.914703, 97.762138), (283.312958, 50.791672), (295.990387, 874.855347), (312.044861, 974.704102), (326.7948, 46.631279), (330.055328, 1929.175781), (348.065369, 3980.508301), (392.01123, 102.54657), (410.020447, 9417.214844), (428.030701, 5676.553223), (507.247467, 77.30426), (507.998413, 187.970779), (508.240845, 229.01413)]"
8496,CCMSLIB00000085756,8319,CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O,[M + H]+,Unknown (LCMS),P,,,347.0923743120905,"[(45.167709, 200.0), (45.252808, 116.0), (45.302269, 128.0), (45.323704, 140.0), (45.461826, 196.0), (45.471779, 164.0), (45.565224, 136.0), (45.577316, 276.0), (45.694168, 212.0), (45.711784, 120.0), (45.741398, 192.0), (45.771015, 292.0), (45.812771, 196.0), (45.838371, 120.0), (45.90712, 160.0), (45.919258, 180.0), (45.982674, 152.0), (46.017773, 164.0), (46.029922, 204.0), (46.056934, 64.0), (46.115036, 240.0), (46.165127, 164.0), (46.211052, 96.0), (46.292271, 236.0), (46.307701, 204.0), (46.334259, 240.0), (46.437286, 192.0), (46.549931, 112.0), (46.744324, 64.0), (46.760654, 56.0), (46.798107, 164.0), (46.890045, 132.0), (46.939121, 148.0), (47.178066, 184.0), (47.329937, 112.0), (47.451885, 48.0), (47.484795, 172.0), (47.539673, 104.0), (47.598373, 184.0), (47.600941, 140.0), (47.793858, 144.0), (47.83794, 168.0), (47.858589, 248.0), (47.957783, 152.0), (47.973434, 180.0), (47.993626, 152.0), (48.021206, 52.0), (48.091576, 56.0), (48.116425, 140.0), (48.156471, 156.0), (48.265263, 244.0), (48.351421, 144.0), (48.361107, 248.0), (48.390179, 260.0), (48.449734, 208.0), (48.478832, 188.0), (48.509808, 320.0), (48.577278, 204.0), (48.71471, 168.0), (48.775856, 132.0), (48.80088, 56.0), (48.831474, 120.0), (48.845383, 192.0), (48.872032, 156.0), (48.985981, 156.0), (49.090519, 184.0), (49.163059, 100.0), (49.239849, 184.0), (49.383808, 140.0), (49.408989, 184.0), (49.474556, 212.0), (49.502796, 216.0), (49.564407, 104.0), (49.64291, 172.0), (49.680782, 196.0), (49.718666, 228.0), (49.797291, 112.0), (49.819767, 160.0), (49.902687, 64.0), (49.923779, 80.0), (49.950504, 184.0), (50.018047, 152.0), (50.091274, 116.0), (50.103954, 116.0), (50.168274, 200.0), (50.219547, 128.0), (50.232243, 180.0), (50.311272, 172.0), (50.323978, 180.0), (50.338097, 108.0), (50.356457, 108.0), (50.3946, 192.0), (50.558636, 204.0), (50.572021, 204.0), 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(1489.433472, 164.0), (1489.65625, 172.0), (1490.101929, 148.0), (1490.175903, 228.0), (1490.685913, 156.0), (1490.785767, 80.0), (1490.893311, 136.0), (1491.09314, 56.0), (1491.146973, 176.0), (1491.685059, 244.0), (1492.038696, 212.0), (1492.109131, 172.0), (1492.338501, 64.0), (1493.015259, 164.0), (1493.599854, 204.0), (1493.653687, 112.0), (1494.407593, 152.0), (1495.601929, 256.0), (1495.677368, 144.0), (1496.555054, 116.0), (1496.901611, 160.0), (1497.194214, 140.0), (1497.648682, 176.0), (1498.665527, 224.0), (1499.713623, 168.0), (1500.289307, 192.0), (1500.430542, 232.0), (1501.417603, 148.0), (1501.525635, 136.0), (1501.940674, 172.0), (1502.86792, 108.0), (1503.022217, 184.0), (1503.716797, 180.0), (1503.824829, 192.0), (1505.181152, 200.0), (1505.307129, 44.0), (1505.384399, 88.0)]"
8525,CCMSLIB00001058769,4950,CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,[M + H]+,Orbitrap (LCMS),P,,,289.1214506760905,"[(70.040497, 25566060.0), (80.374733, 30565.716797), (81.070221, 45883.0625), (82.039856, 42999.910156), (82.065239, 63701.378906), (82.37426, 27597.490234), (83.047806, 78903.0625), (90.976471, 64967.660156), (95.073036, 44175.347656), (99.126068, 32123.873047), (101.772911, 32747.027344), (115.054123, 58014.070312), (125.015495, 6718483.0), (125.023315, 79271.609375), (126.636566, 35382.132812), (130.063705, 34170.007812), (149.014938, 116033.414062), (150.012039, 43824.203125), (151.03154, 1734390.75), (151.043823, 62649.199219), (163.029663, 35474.667969), (164.025467, 488781.125), (165.034317, 185498.78125), (165.046387, 41534.722656), (166.042908, 243223.890625), (168.092682, 143557.40625), (175.031067, 73880.515625), (178.041504, 454871.6875), (185.118179, 55990.191406), (192.056351, 148382.046875), (193.077881, 209210.15625), (203.063126, 219664.140625), (220.088776, 598769.625), (271.612091, 155371.671875), (289.123566, 9466963.0)]"
8543,CCMSLIB00005465478,2265,CC(CC(C(=O)O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C,[M + H]+,Q-ToF (LCMS),P,,,409.2948508320905,"[(95.085938, 678.0), (97.101357, 68.0), (98.066742, 80.0), (99.042419, 160.0), (101.059998, 99.0), (105.070305, 870.0), (107.085587, 950.0), (108.082695, 81.0), (109.062592, 128.0), (109.100471, 630.0), (110.105209, 336.0), (113.059044, 350.0), (115.032631, 93.0), (115.072632, 93.0), (119.084679, 679.0), (121.061264, 81.0), (121.09993, 1476.0), (122.102737, 244.0), (123.115143, 475.0), (124.086288, 90.0), (125.09536, 90.0), (127.073883, 164.0), (129.052826, 328.0), (129.092178, 80.0), (131.086304, 501.0), (132.086441, 88.0), (133.098923, 1220.0), (134.103134, 121.0), (135.078766, 85.0), (135.11557, 1527.0), (136.120407, 253.0), (137.056839, 116.0), (137.091599, 132.0), (139.075943, 118.0), (139.112823, 245.0), (141.051849, 128.0), (143.070435, 97.0), (144.090256, 81.0), (145.102493, 1318.0), (146.10553, 78.0), (146.130081, 81.0), (147.083389, 173.0), (147.11615, 2371.0), (148.119675, 184.0), (149.093262, 208.0), (149.131531, 2642.0), (150.098373, 68.0), (150.135803, 321.0), (151.078079, 227.0), (151.112595, 148.0), (152.085724, 77.0), (155.069626, 1305.0), (155.101639, 67.0), (157.100174, 184.0), (159.077576, 88.0), (159.113892, 1125.0), (160.12178, 161.0), (161.093689, 280.0), (161.131317, 2475.0), (162.109116, 76.0), (162.13475, 142.0), (163.14595, 1209.0), (164.147858, 191.0), (165.087616, 111.0), (165.167023, 71.0), (167.092773, 71.0), (169.089355, 292.0), (171.115417, 94.0), (173.132004, 673.0), (174.098724, 79.0), (174.13826, 159.0), (175.111359, 385.0), (175.147797, 2228.0), (176.150299, 251.0), (177.089417, 180.0), (177.163025, 300.0), (179.080551, 73.0), (179.106064, 442.0), (180.108948, 115.0), (183.103226, 71.0), (183.130219, 78.0), (185.130081, 290.0), (186.137222, 108.0), (187.107574, 71.0), (187.146957, 861.0), (188.11676, 77.0), (189.120956, 76.0), (189.162354, 1291.0), (190.170197, 236.0), (191.105377, 210.0), (193.122482, 829.0), (194.126007, 84.0), (195.108231, 251.0), (196.107407, 72.0), (197.115509, 379.0), (198.125168, 83.0), (199.112137, 97.0), (199.147064, 356.0), (200.152634, 170.0), (201.127899, 179.0), (201.16304, 1977.0), (202.164215, 202.0), (203.179947, 641.0), (204.15184, 69.0), (205.123627, 164.0), (205.152237, 81.0), (206.123444, 74.0), (209.115036, 587.0), (210.118607, 113.0), (211.133652, 1050.0), (212.136185, 322.0), (213.162933, 457.0), (214.166855, 204.0), (215.141525, 161.0), (215.179367, 1956.0), (216.182251, 518.0), (217.159546, 287.0), (217.193787, 354.0), (219.138718, 143.0), (221.114456, 145.0), (221.151718, 107.0), (223.133133, 842.0), (224.13916, 103.0), (225.147537, 170.0), (227.152237, 176.0), (228.141388, 78.0), (228.184814, 86.0), (229.190384, 858.0), (230.198334, 208.0), (231.167801, 126.0), (231.20462, 163.0), (233.157593, 147.0), (235.130478, 144.0), (237.148605, 855.0), (238.149506, 165.0), (239.179199, 103.0), (241.153229, 132.0), (241.192307, 238.0), (242.201218, 168.0), (243.177902, 100.0), (243.207458, 597.0), (244.186691, 66.0), (244.211319, 79.0), (245.188705, 168.0), (249.145523, 198.0), (250.149384, 137.0), (251.160706, 170.0), (253.193665, 175.0), (254.203979, 279.0), (255.210739, 280.0), (256.219482, 339.0), (257.19632, 141.0), (257.225952, 522.0), (259.241302, 70.0), (261.144623, 94.0), (261.194122, 84.0), (263.129364, 122.0), (263.161743, 1358.0), (264.161499, 215.0), (265.179535, 209.0), (267.208618, 69.0), (271.20108, 104.0), (273.179596, 123.0), (277.178253, 414.0), (278.190247, 123.0), (279.193512, 241.0), (281.2211, 152.0), (282.231598, 95.0), (283.238892, 342.0), (284.245697, 153.0), (285.256378, 236.0), (291.152679, 92.0), (291.192871, 1019.0), (292.200226, 244.0), (295.235809, 79.0), (297.256836, 91.0), (303.193695, 241.0), (305.207153, 212.0), (307.243195, 72.0), (309.26001, 305.0), (310.26767, 68.0), (311.279022, 115.0), (317.206696, 311.0), (319.232208, 71.0), (320.213135, 100.0), (327.26416, 482.0), (328.272919, 81.0), (331.173218, 110.0), (331.213135, 84.0), (337.249634, 379.0), (338.252228, 159.0), (354.249451, 74.0), (355.261749, 265.0), (356.271606, 82.0), (365.185944, 99.0), (371.26001, 135.0), (372.277405, 100.0), (373.272003, 7510.0), (374.276276, 1799.0), (375.275208, 222.0), (401.229309, 78.0), (411.358948, 77.0), (412.221008, 67.0), (430.246704, 110.0), (447.245056, 131.0), (465.255402, 204.0), (466.259613, 80.0)]"
8594,CCMSLIB00003135159,7700,CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC[N+](C)(C)C)O,[M + H]+,Unknown (LCMS),P,,,480.3448514020905,"[(55.054649, 69806.414062), (56.049885, 16677.625), (57.033981, 137568.25), (57.070312, 118712.453125), (57.861416, 6915.128418), (58.065388, 80655.398438), (59.049522, 11724.251953), (59.073452, 27124.849609), (59.416195, 6242.750977), (60.0812, 1068412.5), (61.084534, 38404.1875), (62.060303, 43481.40625), (67.054527, 46496.203125), (69.070168, 174740.546875), (69.836716, 7012.410156), (70.065475, 6609.048828), (71.049385, 26835.507812), (71.073219, 306886.90625), (71.085823, 91790.695312), (72.077103, 6869.82666), (72.081131, 30430.080078), (75.044212, 33273.925781), (79.054344, 12253.746094), (81.070038, 113516.726562), (82.07357, 7541.707031), (83.085556, 175566.828125), (85.101173, 51104.167969), (86.096474, 6519451.0), (87.044044, 30683.738281), (87.09407, 28199.019531), (87.099701, 355824.03125), (93.069893, 30865.058594), (95.085533, 150542.6875), (96.089233, 10809.137695), (97.065048, 15738.041016), (97.101234, 181686.90625), (98.781975, 7496.625977), (98.984039, 109141.046875), (99.116249, 7757.02832), (104.106964, 15376038.0), (105.10405, 52482.644531), (105.110275, 815721.4375), (106.112007, 7737.783691), (107.085472, 27300.613281), (109.101074, 89303.429688), (111.117012, 80517.882812), (119.085945, 11201.092773), (121.101501, 31569.929688), (123.116928, 49251.339844), (124.999962, 3783670.75), (125.132607, 16313.107422), (126.003258, 97439.304688), (126.022263, 67592.039062), (127.004272, 12304.538086), (133.10202, 14648.969727), (135.116959, 34510.789062), (137.000275, 28221.271484), (137.132431, 30442.875), (143.010605, 38112.660156), (145.101364, 8631.436523), (147.116852, 15635.005859), (149.096573, 32978.113281), (149.132568, 39229.539062), (151.015762, 15796.509766), (155.010574, 32519.435547), (157.102081, 10956.087891), (161.133057, 12378.222656), (163.015991, 14323.108398), (163.111679, 9526.507812), (163.148392, 8099.587891), (165.091003, 262073.59375), (165.104004, 13467.907227), (166.094238, 51099.410156), (175.148651, 12396.110352), (177.090271, 10606.97168), (181.026123, 2623464.5), (182.029205, 134041.171875), (184.073502, 4981179.5), (185.07695, 270015.78125), (186.077942, 36424.9375), (186.132446, 7008.019531), (191.107407, 15444.844727), (201.164566, 13870.617188), (205.123047, 47357.347656), (224.104767, 8841.967773), (240.099274, 1749699.125), (241.102814, 161256.703125), (242.104675, 28731.757812), (308.29364, 9719.301758), (326.34024, 14661.991211), (339.291016, 103963.320312), (340.292664, 29936.423828), (359.760895, 7638.268066), (419.248627, 7726.463867), (425.343079, 29683.748047), (426.345337, 10432.148438), (428.14743, 7944.801758), (447.347717, 32616.166016), (462.335938, 15628.196289), (464.284424, 68253.640625), (480.345367, 6587861.0), (481.348633, 2206143.5), (482.354889, 427432.71875)]"
8596,CCMSLIB00000079825,8377,COC(=O)C1=NC2=CC=CC=C2C=C1,[M + H]+,Unknown (LCMS),P,,,188.071,"[(95.035179, 128.0), (95.242897, 220.0), (95.36142, 176.0), (95.503357, 160.0), (96.560463, 140.0), (97.411125, 140.0), (97.460243, 200.0), (98.838509, 252.0), (99.895958, 176.0), (100.939041, 228.0), (100.971039, 132.0), (101.038033, 1456.0), (101.055054, 200.0), (101.577927, 176.0), (101.83284, 224.0), (102.036873, 416.0), (102.265106, 128.0), (102.541039, 212.0), (102.92836, 56.0), (103.037422, 148.0), (103.073792, 212.0), (104.028793, 196.0), (104.570419, 176.0), (105.030121, 312.0), (105.179848, 168.0), (107.080528, 84.0), (107.212379, 188.0), (107.614609, 268.0), (108.44828, 136.0), (108.551933, 148.0), (108.676392, 180.0), (109.18116, 204.0), (110.784164, 116.0), (111.188835, 116.0), (111.365196, 220.0), (113.403366, 232.0), (113.721512, 20.0), (113.766083, 192.0), (117.61953, 200.0), (117.973572, 152.0), (118.057899, 220.0), (118.159561, 48.0), (119.048241, 292.0), (119.219856, 224.0), (119.502533, 224.0), (120.049263, 332.0), (120.228149, 152.0), (121.870453, 160.0), (121.94297, 188.0), (125.625343, 120.0), (125.665497, 208.0), (125.723511, 140.0), (126.107643, 128.0), (126.720787, 128.0), (126.758881, 148.0), (126.790253, 52.0), (127.043625, 116.0), (127.088493, 128.0), (127.499428, 140.0), (127.51516, 136.0), (127.764748, 80.0), (127.809746, 132.0), (127.838997, 192.0), (127.891769, 144.0), (127.933533, 200.0), (127.985313, 168.0), (128.049118, 19884.0), (128.091721, 176.0), (128.115936, 136.0), (128.131104, 128.0), (128.175354, 76.0), (128.20607, 52.0), (128.248886, 56.0), (128.293976, 60.0), (128.348083, 104.0), (128.404449, 68.0), (128.447311, 148.0), (128.483856, 76.0), (128.547089, 88.0), (128.657181, 72.0), (128.722656, 48.0), (128.767822, 84.0), (128.790405, 52.0), (128.937256, 176.0), (129.04921, 2560.0), (129.08194, 96.0), (129.324005, 132.0), (129.419083, 60.0), (129.595749, 68.0), (129.638809, 72.0), (129.933563, 44.0), (129.963058, 164.0), (130.055756, 204.0), (130.096954, 48.0), (130.117386, 96.0), (131.036209, 40.0), (131.885101, 116.0), (134.848297, 68.0), (137.572433, 56.0), (138.301743, 76.0), (138.48671, 76.0), (138.667114, 64.0), (141.318665, 72.0), (141.505646, 40.0), (145.866638, 140.0), (146.060272, 4460.0), (146.237061, 48.0), (146.504333, 68.0), (147.060852, 376.0), (147.488861, 44.0), (147.55896, 32.0), (147.619415, 88.0), (147.763336, 20.0), (147.890366, 64.0), (148.033203, 44.0), (148.270905, 168.0), (149.801346, 164.0), (156.321243, 32.0), (159.088058, 188.0), (160.11644, 152.0), (174.109848, 132.0), (182.195724, 36.0), (188.082703, 184.0), (194.085938, 188.0), (232.994736, 100.0), (252.108871, 64.0), (292.112274, 20.0), (328.161987, 56.0), (408.392303, 60.0), (471.87674, 124.0), (637.833801, 204.0), (721.215576, 228.0), (792.654175, 116.0), (793.59021, 80.0), (797.311829, 20.0), (802.558167, 128.0), (802.811951, 76.0), (821.968628, 172.0), (830.383728, 232.0), (836.462769, 228.0), (843.725525, 208.0), (856.066833, 188.0), (912.973206, 200.0), (962.278503, 164.0), (966.283386, 148.0), (978.70282, 176.0), (978.846069, 136.0), (979.007935, 212.0), (986.838928, 96.0), (1002.210144, 144.0), (1007.358154, 64.0), (1008.552429, 128.0), (1013.380859, 176.0), (1021.875854, 132.0), (1028.944458, 200.0), (1053.71521, 52.0), (1064.083984, 128.0), (1085.872437, 84.0), (1086.46936, 180.0), (1123.86438, 216.0), (1124.7052, 180.0), (1143.330811, 40.0), (1147.527222, 164.0), (1153.136841, 236.0), (1162.217896, 184.0), (1167.237427, 108.0), (1168.216797, 180.0), (1174.55188, 172.0), (1185.511353, 52.0), (1189.18042, 156.0), (1207.071411, 156.0), (1213.725708, 180.0), (1214.675781, 148.0), (1215.640259, 204.0), (1232.568237, 164.0), (1255.593628, 68.0), (1260.86731, 152.0), (1276.264038, 60.0), (1278.61145, 184.0), (1280.305786, 52.0), (1283.262939, 148.0), (1290.323975, 212.0), (1291.232056, 216.0), (1299.728027, 216.0), (1312.848755, 136.0), (1313.461792, 172.0), (1315.684326, 196.0), (1318.530273, 152.0), (1321.755493, 144.0), (1341.60498, 64.0), (1346.114014, 200.0), (1348.605225, 160.0), (1354.158447, 156.0), (1367.719604, 56.0), (1373.924316, 180.0), (1379.056274, 168.0), (1379.536743, 96.0), (1382.73938, 164.0), (1383.68689, 184.0), (1384.582886, 212.0), (1388.132568, 164.0), (1396.36084, 52.0), (1398.220825, 152.0), (1402.272339, 100.0), (1407.516602, 116.0), (1408.442627, 108.0), (1410.557251, 176.0), (1415.884521, 52.0), (1418.252075, 220.0), (1425.70459, 188.0), (1432.59668, 124.0), (1437.655884, 208.0), (1439.376953, 120.0), (1445.643555, 140.0), (1450.308716, 212.0), (1454.822144, 116.0), (1455.999023, 156.0), (1457.343506, 176.0), (1465.1875, 132.0), (1467.016479, 96.0), (1471.425903, 152.0), (1471.677856, 68.0), (1471.807739, 36.0), (1471.861206, 92.0), (1479.759399, 156.0), (1483.927246, 192.0), (1484.034546, 128.0), (1484.532959, 232.0), (1486.15918, 76.0), (1486.642578, 168.0), (1489.59082, 208.0), (1491.28894, 192.0), (1493.118652, 72.0), (1493.680176, 196.0), (1497.921509, 164.0)]"
8624,CCMSLIB00000078719,8391,C1=CC=C(C=C1)C(C(=O)O)OC2=CC3=C(C=C2)C=CC(=O)O3,[M + H]+,Unknown (LCMS),P,,,297.076,"[(95.408188, 180.0), (96.629059, 148.0), (97.197266, 188.0), (98.009354, 160.0), (98.03891, 156.0), (98.423569, 192.0), (99.963776, 188.0), (100.170837, 132.0), (100.453903, 92.0), (101.199348, 56.0), (101.32753, 176.0), (102.192863, 168.0), (103.282234, 184.0), (103.502831, 124.0), (103.930511, 104.0), (104.74575, 208.0), (104.829285, 216.0), (105.033165, 136.0), (105.296455, 120.0), (105.576447, 144.0), (105.910049, 84.0), (106.00634, 100.0), (106.038116, 156.0), (106.895119, 192.0), (107.004593, 224.0), (107.048813, 5932.0), (107.07666, 60.0), (107.0952, 112.0), (107.128159, 60.0), (107.336319, 40.0), (108.052696, 900.0), (108.525253, 156.0), (108.566727, 40.0), (108.788734, 96.0), (109.626945, 212.0), (109.693634, 160.0), (111.002441, 192.0), (111.075844, 172.0), (111.166061, 176.0), (111.231125, 124.0), (111.699715, 100.0), (111.895424, 136.0), (115.071472, 148.0), (117.153915, 176.0), (118.0345, 160.0), (118.662415, 192.0), (119.000877, 164.0), (119.022591, 116.0), (119.048225, 2236.0), (119.159424, 40.0), (119.439857, 188.0), (119.714081, 40.0), (119.938492, 124.0), (120.05352, 384.0), (120.206741, 88.0), (120.855713, 112.0), (122.143501, 292.0), (123.208244, 108.0), (123.685898, 144.0), (124.075775, 156.0), (124.470711, 124.0), (126.213211, 164.0), (126.624969, 184.0), (126.660805, 124.0), (129.42868, 176.0), (129.90007, 220.0), (130.245102, 96.0), (130.715714, 68.0), (133.389343, 160.0), (134.033752, 164.0), (134.458069, 136.0), (135.043793, 1236.0), (135.112, 148.0), (135.132812, 72.0), (136.047028, 348.0), (136.685089, 56.0), (138.208786, 148.0), (138.461594, 128.0), (140.320297, 144.0), (141.350128, 192.0), (142.224625, 164.0), (143.382919, 116.0), (146.456924, 140.0), (147.828232, 188.0), (147.891144, 216.0), (149.653595, 164.0), (150.145828, 120.0), (150.612, 128.0), (150.63887, 176.0), (150.985947, 148.0), (152.059021, 136.0), (152.076202, 224.0), (152.42247, 180.0), (152.542908, 156.0), (153.10881, 172.0), (153.12851, 108.0), (154.476212, 48.0), (154.533112, 192.0), (155.20433, 100.0), (156.202713, 156.0), (159.325043, 84.0), (159.991486, 212.0), (160.01918, 180.0), (160.921783, 200.0), (161.116257, 148.0), (162.465607, 72.0), (162.556946, 116.0), (162.65593, 48.0), (162.747314, 156.0), (162.815872, 168.0), (162.922562, 132.0), (162.996567, 92.0), (163.038071, 14536.0), (163.100433, 32.0), (163.120224, 56.0), (163.175507, 92.0), (163.212296, 76.0), (163.237732, 72.0), (163.249451, 72.0), (163.339462, 96.0), (163.386948, 96.0), (163.499756, 48.0), (163.548111, 28.0), (163.626801, 108.0), (163.797653, 48.0), (163.931091, 64.0), (163.996399, 40.0), (164.042709, 1756.0), (164.090714, 68.0), (164.13916, 100.0), (164.361069, 68.0), (164.570374, 48.0), (164.920349, 68.0), (165.009827, 96.0), (165.039352, 176.0), (165.066086, 224.0), (165.094208, 84.0), (165.173492, 108.0), (165.293747, 64.0), (165.371902, 132.0), (165.45755, 92.0), (165.531799, 72.0), (166.783783, 40.0), (167.080383, 340.0), (167.272507, 132.0), (175.82486, 104.0), (177.083328, 180.0), (181.055237, 224.0), (181.646667, 52.0), (183.08461, 160.0), (184.814926, 108.0), (185.121078, 200.0), (189.002533, 160.0), (195.078094, 80.0), (203.805466, 128.0), (204.217682, 116.0), (207.109055, 132.0), (211.06041, 140.0), (218.883682, 168.0), (223.075302, 184.0), (230.926361, 132.0), (233.057495, 108.0), (244.908508, 184.0), (251.063843, 364.0), (252.067902, 184.0), (295.839935, 136.0), (301.07663, 124.0), (346.622101, 104.0), (398.423431, 76.0), (587.9151, 96.0), (655.444946, 84.0), (798.416931, 20.0), (889.778625, 192.0), (954.449585, 164.0), (964.776733, 88.0), (973.624878, 156.0), (973.823608, 28.0), (1022.235168, 20.0), (1028.155396, 116.0), (1032.154297, 148.0), (1043.966187, 184.0), (1065.496948, 112.0), (1083.175781, 136.0), (1084.165161, 128.0), (1091.951416, 36.0), (1103.696167, 116.0), (1118.703613, 144.0), (1130.805176, 216.0), (1137.474365, 36.0), (1146.648804, 188.0), (1173.315674, 176.0), (1177.778564, 188.0), (1196.671631, 152.0), (1198.654785, 244.0), (1217.11731, 228.0), (1222.608887, 84.0), (1226.592896, 108.0), (1229.738525, 236.0), (1263.440063, 108.0), (1269.070557, 148.0), (1270.198242, 40.0), (1275.395874, 172.0), (1282.135986, 136.0), (1285.737427, 100.0), (1295.318359, 208.0), (1299.626953, 164.0), (1302.929565, 116.0), (1310.390259, 168.0), (1317.315918, 48.0), (1328.014282, 116.0), (1330.808228, 84.0), (1331.534424, 232.0), (1333.219849, 132.0), (1335.655518, 160.0), (1343.27478, 152.0), (1344.464111, 204.0), (1345.763428, 112.0), (1347.479736, 124.0), (1354.678467, 140.0), (1368.102539, 116.0), (1369.722656, 152.0), (1369.83313, 160.0), (1370.776123, 192.0), (1388.644653, 192.0), (1389.749878, 136.0), (1391.197144, 128.0), (1394.272217, 140.0), (1396.867065, 188.0), (1410.206543, 60.0), (1410.505615, 180.0), (1414.979126, 188.0), (1416.274658, 116.0), (1435.800903, 120.0), (1444.320557, 176.0), (1451.318115, 112.0), (1453.540527, 164.0), (1456.083618, 176.0), (1459.465332, 100.0), (1461.496094, 212.0), (1469.656494, 160.0), (1481.414917, 164.0), (1485.424072, 32.0), (1492.059082, 164.0), (1497.330078, 116.0), (1497.638062, 204.0), (1501.568848, 148.0)]"
8627,CCMSLIB00003131009,8393,CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,[M + H]+,Unknown (LCMS),P,,,884.5436107780905,"[(183.098801, 41.452667), (184.069855, 17.300701), (187.218781, 28.05131), (195.354462, 39.560986), (199.122894, 6.434718), (201.033081, 9.243018), (203.17627, 61.952229), (204.082336, 23.795843), (210.176025, 10.39945), (211.994949, 42.752842), (213.317047, 16.459869), (215.162506, 11.074815), (227.209991, 51.054909), (229.090088, 31.150654), (249.135162, 25.483807), (259.398499, 20.285358), (261.029175, 25.382696), (262.088379, 48.631104), (267.220856, 77.382278), (269.372009, 14.394688), (277.223175, 23.569918), (283.094055, 806.986633), (284.055756, 321.212769), (285.020477, 315.354828), (291.254303, 8.421365), (293.323853, 84.220627), (296.431885, 23.022638), (297.348938, 87.697868), (298.225952, 35.444115), (301.320251, 31.889883), (311.228699, 92.879654), (313.27243, 38.75174), (315.235718, 56.132256), (321.220093, 25.923761), (333.106995, 28.204563), (335.350098, 30.663616), (341.394165, 26.443192), (347.300964, 18.067692), (353.427032, 13.701355), (361.278412, 25.66173), (365.253082, 29.927952), (367.45639, 98.529045), (369.401459, 88.385521), (371.402588, 189.090607), (385.329834, 364.342194), (389.447052, 580.291321), (391.339142, 24.067451), (395.761383, 21.223516), (398.430298, 301.90155), (400.540405, 11.84553), (402.325134, 156.143295), (404.45105, 23.7239), (405.412292, 38.061489), (407.180786, 15.452429), (415.406372, 9.625664), (419.360199, 12.541789), (420.252197, 35.439285), (426.352997, 9.407878), (440.497681, 21.664494), (442.271118, 36.507286), (443.454559, 42.762524), (445.391113, 26.738426), (454.322418, 20.621511), (455.420502, 34.155289), (458.415894, 71.832947), (464.435486, 23.777048), (465.217194, 29.684259), (469.593597, 27.296516), (471.681793, 14.399502), (472.515747, 13.200028), (473.471527, 16.864594), (474.671234, 30.82634), (476.865601, 84.936813), (478.695923, 6.49379), (483.384796, 6.073414), (499.425232, 9.722258), (501.299835, 18.511435), (506.545746, 23.089073), (524.597717, 32.602585), (525.389038, 13.876218), (526.394409, 25.154169), (536.225342, 14.051136), (538.144165, 24.861782), (539.213135, 14.317855), (547.614197, 26.127537), (552.408447, 166.887863), (553.207764, 20.571239), (556.410156, 204.947845), (562.327026, 42.686028), (570.412476, 140.858429), (572.580811, 6.114069), (574.369995, 378.934265), (576.507324, 51.625763), (579.483032, 8.762753), (591.789062, 17.500343), (596.587952, 34.364243), (598.188721, 21.499617), (599.635376, 49.738941), (600.571289, 119.853821), (601.755005, 187.604401), (602.640564, 110.896072), (605.667358, 47.200943), (616.3479, 27.153072), (621.539673, 427.414124), (622.595947, 1593.781982), (623.572083, 2248.92041), (624.589233, 2063.061035), (625.36084, 11.234184), (627.535583, 20.673204), (629.660767, 17.396467), (638.344727, 31.582317), (640.700684, 106.558914), (641.772949, 42.686752), (643.735474, 38.376831), (645.586609, 19.540985), (650.599365, 93.131523), (657.671936, 23.116831), (663.706787, 15.438848), (665.760376, 21.218544), (681.776978, 44.70813), (682.541748, 14.210084), (684.919067, 10.029631), (698.347046, 242.068497), (699.621582, 57469.269531), (700.983887, 348.474121), (723.630371, 18.453156), (734.662109, 58.31863), (739.732056, 8.53108), (742.708618, 71.151894), (768.695557, 39.434834), (771.692383, 20.470154), (776.670654, 13.174179), (779.597534, 16.182127), (781.744751, 12.522084), (786.727783, 2538.901611), (790.671631, 13.209631), (797.621338, 277.617523), (810.974976, 36.056087), (838.886353, 30.495014), (839.559326, 24.405394), (840.835815, 78.139046), (848.575562, 48.430988), (852.637695, 96.723511), (853.742065, 24.675674), (856.990234, 15.483639), (865.806396, 101.062698), (866.669556, 322.588928), (867.58667, 45.85915), (883.7771, 182.647415), (884.661865, 216.869873), (885.686279, 80.572739)]"
8628,CCMSLIB00003131009,8393,CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(C(=O)O)N)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,[M + H]+,Unknown (LCMS),P,,,884.5436107780905,"[(90.75634, 348.522217), (91.05426, 5493.54248), (92.20269, 397.742004), (93.069931, 4248.498047), (95.085602, 3206.256104), (101.923264, 315.937286), (105.069901, 4272.433105), (106.883171, 470.091766), (107.085312, 2148.884033), (109.101181, 1262.525879), (111.522072, 382.500488), (114.217583, 354.396606), (114.517052, 320.852844), (117.070045, 3239.718018), (119.085564, 4100.776855), (121.101158, 2473.183838), (123.116669, 703.070435), (129.070129, 905.144043), (131.085464, 3067.089111), (133.101089, 3035.653076), (135.079498, 438.7547), (135.116821, 1186.210205), (143.085526, 1148.819824), (145.100967, 1793.33374), (147.11618, 1766.822632), (149.131607, 493.378571), (155.011322, 521.461548), (157.101379, 750.270996), (159.116394, 1825.378174), (161.131668, 1268.925903), (169.101898, 530.050781), (171.116364, 1142.568481), (173.131851, 1202.216919), (175.14798, 801.474854), (183.115067, 640.444946), (184.07225, 833.216797), (185.132202, 510.594818), (187.149094, 679.116516), (193.049469, 444.543518), (199.147842, 479.315887), (201.163757, 1092.310303), (203.179092, 1763.980591), (215.821014, 397.274597), (235.953094, 356.023438), (283.018585, 3599.908936), (284.021606, 1335.500732), (285.022614, 1908.386108), (294.483398, 353.8638), (300.806671, 315.955902), (314.279144, 504.400238), (315.26535, 497.960327), (321.129395, 327.157318), (363.384064, 314.555786), (385.273987, 1484.612671), (387.649994, 373.678833), (389.304199, 1536.592285), (398.270355, 706.147705), (398.351807, 393.911957), (402.296112, 433.340027), (528.798584, 340.909729), (571.001343, 311.199371), (624.491333, 411.293427), (684.733521, 404.61792), (699.533203, 12355.364258)]"
8631,CCMSLIB00001058573,5432,CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl,[M + H]+,Orbitrap (LCMS),P,,,336.0319382440905,"[(73.976273, 17377.65625), (75.995316, 20382.724609), (76.979248, 37296.140625), (77.380569, 18137.232422), (79.054611, 226861.84375), (81.908012, 20504.492188), (89.038727, 35769.304688), (94.830566, 23339.236328), (96.08094, 318853.96875), (97.065109, 424856.09375), (98.999786, 102761.28125), (101.512634, 20689.75), (102.260101, 19484.248047), (104.242348, 19934.371094), (107.072166, 19322.728516), (112.712067, 19905.720703), (116.529617, 21230.117188), (117.023369, 18245.361328), (118.372887, 69493.8125), (118.886162, 31341.212891), (122.999878, 221439.734375), (124.007851, 32694.564453), (130.222107, 18438.453125), (132.057831, 2362151.0), (132.960663, 23880.298828), (133.041748, 853889.375), (141.010376, 113256.328125), (142.018433, 94856.765625), (158.268448, 18538.699219), (158.976685, 2629690.25), (160.992432, 334002.34375), (164.793228, 21185.933594), (176.987213, 586214.8125), (177.178391, 19147.621094), (186.901184, 26394.640625), (186.971481, 49296680.0), (186.982788, 1395820.875), (187.040009, 37243.78125), (188.011276, 18616.246094), (191.720963, 23595.644531), (203.998489, 3596788.0), (207.065826, 17518.771484), (207.905655, 21342.162109), (209.331131, 23246.232422), (213.49971, 19652.353516), (280.484192, 21229.056641), (282.044891, 132039.890625), (283.929779, 18643.529297), (289.179352, 76128.765625), (300.054535, 36469.277344), (308.451294, 20887.619141), (309.681763, 18620.193359), (318.022034, 290659.40625), (336.032715, 7303390.5), (353.705139, 19770.335938), (357.580902, 20026.726562)]"
8641,CCMSLIB00000006265,7882,C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2,[M + H]+,Unknown (LCMS),P,,,295.956,"[(101.002594, 106.540298), (104.955284, 237.354294), (105.045021, 104.702797), (106.050934, 49.368679), (106.981995, 227.228394), (108.973824, 60.861938), (111.993324, 138.913803), (113.185181, 13.85048), (113.973801, 39.831039), (114.009026, 183.708694), (117.018051, 29.50919), (117.044884, 107.882202), (119.964005, 30.75145), (121.036934, 148.917297), (122.999878, 148.246704), (123.016441, 34.290829), (123.994041, 832.388306), (126.979538, 13.75202), (127.990082, 43.801071), (128.997314, 69.606979), (129.019852, 141.107697), (130.005173, 61.545769), (131.331085, 12.11391), (131.966141, 123.7686), (132.947067, 24.39674), (134.046188, 64.854553), (139.003601, 17.19121), (139.988968, 593.119324), (140.097443, 11.61527), (140.151917, 12.5558), (141.021439, 55.735008), (141.9496, 512.370178), (142.006409, 76.361282), (151.001343, 98.577637), (151.984619, 22.654499), (152.012512, 219.220093), (152.485855, 11.96492), (154.97998, 30.070009), (155.000565, 234.062195), (155.982483, 356.167114), (157.016754, 240.779694), (157.999451, 315.173492), (158.97641, 12.26316), (159.962173, 159.069107), (169.944717, 118.675301), (169.964203, 15.98077), (170.953735, 43.978642), (182.99173, 30.744511), (185.991043, 34.752979), (187.958939, 67.660912), (203.949188, 11.54348), (203.97023, 29.67975), (204.980072, 130.517807), (205.844757, 16.059179), (207.151184, 10.52344), (214.969559, 94.360046), (215.185837, 14.9401), (220.978973, 106.153702), (493.824799, 64.617348)]"
8648,CCMSLIB00000846550,7746,COC1=CC=CC=C1C2=CC(=O)C3=CC=CC=C3O2,[M + H]+,Bruker Q-ToF (LCMS),P,,,253.0859206960905,"[(69.956085, 209.0), (70.937035, 223.0), (76.031578, 235.0), (77.03801, 227.0), (79.052216, 337.0), (80.913361, 228.0), (81.033646, 231.0), (82.256256, 281.0), (82.967499, 324.0), (83.392418, 166.0), (84.276794, 251.0), (86.223358, 201.0), (89.038467, 2497.0), (89.729446, 71.0), (90.04438, 3611.0), (91.016129, 66.0), (91.053421, 673.0), (91.392151, 99.0), (91.985573, 189.0), (92.025963, 8621.0), (93.030678, 896.0), (93.679398, 89.0), (95.040024, 272.0), (95.058304, 322.0), (96.050011, 201.0), (99.139343, 274.0), (102.008667, 163.0), (103.054131, 747.0), (104.026917, 857.0), (104.062859, 182.0), (104.380569, 84.0), (104.841187, 210.0), (105.042496, 2645.0), (105.069168, 993.0), (105.335854, 147.0), (105.570152, 219.0), (106.016174, 61.0), (106.040001, 435.0), (107.603836, 169.0), (111.045998, 742.0), (111.092911, 121.0), (112.001945, 222.0), (115.054932, 581.0), (115.946724, 232.0), (116.008904, 230.0), (116.030609, 608.0), (116.053772, 174.0), (117.138695, 186.0), (118.04097, 40485.0), (118.095993, 105.0), (119.045456, 2627.0), (119.995781, 108.0), (120.021362, 9061.0), (120.091301, 78.0), (120.132065, 110.0), (120.988014, 146.0), (121.02874, 35495.0), (121.080841, 35.0), (121.815117, 265.0), (122.012405, 93.0), (122.030731, 1643.0), (122.676041, 40.0), (123.002502, 91.0), (123.024422, 179.0), (124.066734, 209.0), (127.05555, 182.0), (127.868462, 88.0), (128.061127, 335.0), (129.043488, 235.0), (129.056595, 262.0), (132.061157, 158.0), (132.097351, 171.0), (132.544174, 61.0), (133.007889, 150.0), (133.029861, 750.0), (133.063843, 595.0), (134.030746, 517.0), (135.03801, 78.0), (135.055252, 92.0), (138.030258, 7729.0), (139.036011, 853.0), (141.069901, 2518.0), (142.04541, 297.0), (142.077515, 2395.0), (142.676056, 167.0), (143.082321, 454.0), (145.027481, 3759.0), (145.323486, 74.0), (145.41658, 29.0), (146.033676, 127.0), (146.221634, 27.0), (147.044113, 301.0), (149.209976, 94.0), (149.794617, 135.0), (150.282837, 225.0), (151.04808, 211.0), (151.321976, 33.0), (152.062073, 1271.0), (153.070404, 3917.0), (154.079758, 639.0), (155.08371, 377.0), (156.069733, 193.0), (159.04335, 429.0), (160.051376, 504.0), (164.060318, 313.0), (165.068893, 3968.0), (166.070953, 463.0), (168.054855, 688.0), (169.030243, 119.0), (169.061081, 379.0), (170.312805, 146.0), (171.043549, 615.0), (171.616241, 117.0), (171.852615, 124.0), (175.0979, 254.0), (175.161148, 59.0), (176.063354, 169.0), (178.025375, 193.0), (178.072067, 376.0), (178.362473, 31.0), (180.028931, 112.0), (180.059479, 662.0), (180.587418, 216.0), (181.065247, 10475.0), (181.124176, 31.0), (182.070267, 2576.0), (182.486145, 249.0), (183.442291, 171.0), (184.050644, 1698.0), (185.057373, 92.0), (187.412155, 277.0), (188.442566, 70.0), (192.056824, 716.0), (193.064484, 1107.0), (194.071335, 738.0), (194.355057, 65.0), (195.048859, 276.0), (196.055847, 194.0), (197.064499, 203.0), (200.378235, 183.0), (202.457489, 231.0), (202.548813, 405.0), (202.955536, 107.0), (203.446732, 188.0), (208.050995, 195.0), (208.655457, 251.0), (209.028748, 161.0), (209.060776, 5403.0), (209.478729, 188.0), (209.982254, 169.0), (210.067261, 58751.0), (210.13002, 155.0), (210.260422, 60.0), (210.450027, 92.0), (210.934738, 306.0), (211.069489, 7068.0), (211.411606, 95.0), (211.584732, 140.0), (212.080933, 26.0), (212.403336, 27.0), (212.587646, 266.0), (212.699783, 69.0), (213.009079, 32.0), (218.939789, 33.0), (219.877716, 62.0), (220.549545, 208.0), (220.993317, 839.0), (221.059418, 52225.0), (221.148743, 241.0), (221.299316, 123.0), (221.518372, 182.0), (221.569504, 107.0), (222.0625, 7226.0), (222.6427, 53.0), (223.074432, 344.0), (223.255127, 37.0), (223.723999, 122.0), (225.0457, 104.0), (225.093109, 863.0), (230.867599, 101.0), (231.227402, 167.0), (233.413589, 52.0), (236.834396, 93.0), (236.956131, 356.0), (237.013031, 819.0), (237.054413, 41813.0), (237.192734, 110.0), (237.455811, 118.0), (237.554916, 109.0), (237.714661, 58.0), (237.740799, 59.0), (237.831161, 117.0), (238.006561, 380.0), (238.061676, 70322.0), (238.452545, 152.0), (239.000916, 92.0), (239.065903, 7385.0), (239.143417, 66.0), (239.263367, 82.0), (239.439026, 27.0), (239.684799, 41.0), (239.838135, 209.0), (240.677185, 195.0), (240.778168, 119.0), (242.003464, 98.0), (242.651382, 259.0), (244.508972, 137.0), (244.57872, 104.0), (245.360428, 202.0), (245.567963, 60.0), (247.366959, 45.0), (247.535126, 153.0), (251.426514, 241.0), (251.626907, 67.0), (252.097519, 108.0), (252.527237, 95.0), (252.613419, 88.0), (252.768646, 187.0), (252.854706, 483.0), (252.897751, 95.0), (252.921158, 167.0), (253.000076, 175.0), (253.086166, 147025.0), (253.216263, 118.0), (253.255997, 357.0), (253.319351, 167.0), (253.34845, 48.0), (253.375214, 41.0), (253.459854, 321.0), (253.647827, 144.0), (253.723923, 170.0), (253.992401, 112.0), (254.031281, 84.0), (254.089676, 13263.0), (254.222595, 58.0), (254.383072, 48.0), (255.527847, 170.0), (255.779419, 178.0), (255.922455, 145.0), (256.053192, 170.0), (256.11142, 58.0), (256.669098, 81.0), (257.750732, 73.0), (258.175171, 48.0), (261.697479, 62.0), (267.53775, 55.0), (267.718811, 115.0), (269.787018, 110.0), (278.103241, 48.0), (280.993439, 83.0), (319.002594, 159.0), (536.947693, 100.0), (1425.225586, 232.0), (1728.230591, 249.0), (1774.071777, 119.0), (1786.161011, 335.0), (1820.864136, 257.0), (1846.641724, 144.0), (1886.164062, 122.0), (1888.821289, 174.0)]"
8649,CCMSLIB00000848934,8402,CC1CC2=C(C3C(=O)C4=C(C(C3(C(C2)O)O)O)C(=CC=C4)O)C(=O)C1,[M + H]+,Bruker Q-ToF (LCMS),P,,,345.1332648120905,"[(70.031738, 184.0), (70.190361, 85.0), (71.011658, 207.0), (72.272224, 166.0), (75.283661, 338.0), (75.678284, 279.0), (79.051781, 351.0), (79.714859, 170.0), (81.069061, 192.0), (81.171555, 376.0), (82.072929, 193.0), (83.052124, 386.0), (83.084465, 199.0), (84.600342, 203.0), (87.841461, 206.0), (89.143982, 236.0), (91.016319, 190.0), (91.053955, 2092.0), (91.176224, 94.0), (91.429298, 175.0), (93.032242, 1538.0), (93.070969, 1045.0), (93.749474, 202.0), (94.037041, 474.0), (95.049156, 734.0), (95.084915, 841.0), (95.669022, 274.0), (95.86454, 96.0), (96.089195, 764.0), (97.067841, 185.0), (97.49369, 237.0), (98.723206, 345.0), (99.426636, 353.0), (100.95887, 209.0), (102.861069, 261.0), (103.054878, 1143.0), (103.670067, 224.0), (105.036705, 3516.0), (105.069389, 1889.0), (105.83345, 121.0), (106.036835, 664.0), (106.071571, 445.0), (107.049446, 2577.0), (107.62709, 96.0), (107.821678, 231.0), (108.058739, 422.0), (108.907356, 112.0), (109.100311, 125.0), (111.044693, 357.0), (111.076424, 335.0), (111.79332, 275.0), (112.039902, 217.0), (112.958267, 191.0), (113.234177, 168.0), (113.73661, 195.0), (115.035049, 181.0), (115.054756, 737.0), (116.05809, 194.0), (117.070206, 865.0), (117.764359, 190.0), (117.90168, 113.0), (118.07756, 171.0), (118.186378, 312.0), (119.047523, 1890.0), (119.087021, 955.0), (120.573883, 244.0), (120.920959, 152.0), (121.029274, 4742.0), (121.06794, 839.0), (122.031075, 178.0), (123.08017, 1519.0), (124.082153, 228.0), (125.060982, 142.0), (125.096619, 374.0), (125.323845, 137.0), (127.081253, 306.0), (128.063644, 602.0), (128.142563, 119.0), (128.562347, 219.0), (129.069229, 1628.0), (129.77652, 155.0), (130.047577, 191.0), (131.047882, 1296.0), (131.083038, 1350.0), (132.052841, 580.0), (132.086105, 249.0), (132.555344, 130.0), (133.027527, 1138.0), (133.066101, 2268.0), (134.035507, 352.0), (135.020142, 195.0), (135.046265, 985.0), (135.080521, 304.0), (135.115524, 124.0), (136.304474, 130.0), (137.095612, 333.0), (139.056992, 351.0), (141.043396, 164.0), (141.07193, 1363.0), (142.076401, 575.0), (142.138748, 190.0), (142.94165, 261.0), (143.085175, 724.0), (144.054398, 775.0), (144.903351, 298.0), (145.027679, 191.0), (145.064697, 2027.0), (145.615601, 57.0), (146.052124, 99.0), (146.07254, 391.0), (146.175797, 129.0), (146.873322, 136.0), (146.899841, 144.0), (147.044724, 6770.0), (147.080109, 1389.0), (147.337112, 146.0), (147.414246, 77.0), (148.044937, 593.0), (148.684006, 88.0), (148.981247, 413.0), (149.024231, 35490.0), (149.104538, 406.0), (149.50058, 116.0), (150.027908, 2359.0), (150.141922, 108.0), (150.558075, 140.0), (150.751877, 73.0), (151.040497, 6338.0), (151.078568, 479.0), (151.221069, 57.0), (152.061874, 2110.0), (153.028915, 215.0), (153.07106, 1057.0), (154.078949, 415.0), (155.060593, 1661.0), (155.088745, 1871.0), (155.396027, 70.0), (156.092148, 295.0), (157.015656, 235.0), (157.064117, 2172.0), (157.096924, 138.0), (158.067322, 602.0), (159.046783, 1811.0), (159.079987, 595.0), (160.051041, 877.0), (160.926483, 222.0), (161.019043, 490.0), (161.058838, 3712.0), (161.097061, 600.0), (162.026276, 201.0), (163.041428, 1258.0), (163.073364, 195.0), (164.064682, 116.0), (164.963806, 90.0), (165.01889, 852.0), (165.071533, 12480.0), (165.359146, 86.0), (166.07666, 1981.0), (166.210129, 186.0), (166.778824, 96.0), (167.045868, 972.0), (167.085526, 1099.0), (167.302704, 97.0), (168.056168, 1531.0), (169.00885, 245.0), (169.06282, 2041.0), (170.076752, 254.0), (171.043869, 1096.0), (171.087234, 719.0), (172.051285, 640.0), (173.059937, 2470.0), (173.092667, 99.0), (173.510376, 81.0), (174.027985, 222.0), (174.058044, 441.0), (174.452133, 239.0), (174.583588, 61.0), (174.856308, 168.0), (175.039871, 8284.0), (175.073532, 336.0), (176.013092, 157.0), (176.047882, 5384.0), (176.451752, 302.0), (176.972412, 137.0), (177.055756, 3887.0), (178.077347, 3388.0), (179.049088, 668.0), (179.084656, 2208.0), (179.336441, 190.0), (180.059402, 1347.0), (180.090454, 554.0), (180.993408, 140.0), (181.066406, 3008.0), (181.103592, 141.0), (183.0327, 224.0), (183.051147, 430.0), (183.081421, 3215.0), (183.120621, 92.0), (184.057861, 488.0), (184.088608, 362.0), (184.258789, 143.0), (184.31105, 107.0), (184.853958, 73.0), (185.060165, 3260.0), (185.096893, 3115.0), (185.686249, 57.0), (185.743759, 133.0), (186.072266, 164.0), (187.040161, 528.0), (187.077637, 1974.0), (187.112732, 175.0), (187.182144, 117.0), (187.900299, 210.0), (188.045364, 406.0), (188.940155, 161.0), (189.058075, 2582.0), (190.077621, 603.0), (191.034531, 196.0), (191.05809, 301.0), (191.086548, 3083.0), (192.05838, 198.0), (192.094925, 2292.0), (192.64006, 121.0), (193.001938, 123.0), (193.065399, 11636.0), (193.101334, 4061.0), (193.168472, 131.0), (193.265732, 220.0), (194.000641, 247.0), (194.072281, 5555.0), (194.214142, 299.0), (194.325974, 116.0), (194.694473, 50.0), (195.0457, 2470.0), (195.080322, 4784.0), (195.115616, 316.0), (195.370728, 195.0), (195.67662, 183.0), (196.054749, 1199.0), (196.092163, 1197.0), (197.013245, 143.0), (197.060577, 5942.0), (197.092239, 261.0), (197.134872, 186.0), (198.068146, 3602.0), (198.100235, 141.0), (198.140884, 126.0), (199.039871, 1262.0), (199.074783, 1294.0), (199.112457, 583.0), (200.044937, 1744.0), (200.114624, 146.0), (201.054443, 1497.0), (201.092529, 178.0), (202.078857, 7514.0), (203.031342, 319.0), (203.085663, 3922.0), (204.093597, 1174.0), (204.15892, 66.0), (204.561111, 286.0), (205.06427, 926.0), (205.149292, 207.0), (205.552155, 241.0), (205.772781, 126.0), (206.0746, 3705.0), (207.079697, 3555.0), (207.119278, 1194.0), (208.050674, 864.0), (208.08313, 306.0), (208.120834, 615.0), (208.839783, 87.0), (209.02774, 360.0), (209.060226, 4990.0), (209.098495, 1558.0), (209.132446, 264.0), (209.841904, 92.0), (209.950378, 225.0), (210.030716, 201.0), (210.070114, 3177.0), (210.108749, 550.0), (211.076401, 13842.0), (211.114456, 487.0), (211.170654, 269.0), (211.412109, 246.0), (212.079834, 1986.0), (212.109909, 224.0), (212.340622, 97.0), (212.696091, 168.0), (212.901367, 162.0), (213.055176, 6711.0), (213.093201, 4183.0), (213.396851, 50.0), (213.532715, 80.0), (213.710114, 109.0), (214.061707, 731.0), (214.088623, 443.0), (214.230713, 128.0), (215.040024, 187.0), (215.080521, 1480.0), (215.309677, 139.0), (216.094482, 1632.0), (217.060272, 469.0), (217.103516, 7833.0), (218.067352, 629.0), (218.10556, 1816.0), (219.081955, 5717.0), (219.119598, 551.0), (219.56813, 122.0), (220.022812, 187.0), (220.052094, 469.0), (220.089951, 8867.0), (220.360672, 262.0), (221.061401, 21379.0), (221.096664, 7212.0), (221.368362, 193.0), (221.443268, 157.0), (222.06517, 5498.0), (222.099091, 941.0), (222.219299, 109.0), (222.475571, 169.0), (222.774582, 111.0), (223.03595, 484.0), (223.075043, 2485.0), (223.108902, 674.0), (223.539749, 128.0), (223.6651, 68.0), (223.76178, 114.0), (223.826096, 121.0), (224.025085, 265.0), (224.044617, 512.0), (224.085388, 2089.0), (224.758865, 88.0), (225.057266, 4396.0), (225.093323, 909.0), (225.128738, 876.0), (225.471741, 186.0), (225.580444, 261.0), (226.062134, 3499.0), (227.07045, 2124.0), (227.10762, 1739.0), (227.705276, 102.0), (228.018204, 337.0), (228.041626, 335.0), (228.091614, 699.0), (229.073975, 481.0), (229.095764, 644.0), (229.28772, 208.0), (229.753555, 163.0), (230.046295, 152.0), (230.075165, 2572.0), (230.642181, 145.0), (231.003845, 207.0), (231.083542, 3683.0), (232.056976, 286.0), (232.085327, 1301.0), (232.615616, 247.0), (233.063019, 490.0), (233.099503, 1193.0), (234.035294, 50.0), (234.066833, 2745.0), (234.109314, 158.0), (234.967911, 92.0), (235.005844, 238.0), (235.040329, 474.0), (235.077377, 1906.0), (235.11319, 17708.0), (236.041428, 177.0), (236.084091, 905.0), (236.114166, 2350.0), (237.055573, 3029.0), (237.092667, 5304.0), (237.857727, 178.0), (238.059052, 1924.0), (238.095322, 2142.0), (238.806168, 176.0), (238.949142, 113.0), (238.998474, 300.0), (239.070618, 20138.0), (239.107346, 3661.0), (239.304642, 103.0), (239.966232, 188.0), (240.078522, 4947.0), (240.172836, 63.0), (240.274445, 64.0), (240.364777, 104.0), (241.004547, 131.0), (241.05127, 914.0), (241.088745, 1244.0), (241.281143, 308.0), (241.534195, 62.0), (241.561584, 182.0), (242.093552, 354.0), (243.073074, 334.0), (244.01059, 185.0), (244.047485, 134.0), (244.087723, 1090.0), (245.098969, 13594.0), (245.494568, 201.0), (246.057892, 152.0), (246.101929, 3014.0), (246.845413, 205.0), (247.078262, 5105.0), (247.745483, 79.0), (247.772705, 109.0), (247.900421, 146.0), (248.01651, 413.0), (248.085297, 11344.0), (249.056702, 5582.0), (249.091721, 6879.0), (249.494186, 141.0), (249.56102, 112.0), (250.059433, 2185.0), (250.094315, 716.0), (250.41394, 66.0), (251.065826, 183.0), (251.112549, 221.0), (251.639221, 86.0), (252.04425, 190.0), (252.07753, 1926.0), (252.163147, 171.0), (252.938202, 111.0), (253.057571, 742.0), (253.085739, 837.0), (253.124023, 4574.0), (254.117706, 1210.0), (255.002426, 183.0), (255.072952, 1250.0), (255.104568, 2388.0), (255.612976, 289.0), (255.860748, 104.0), (256.107239, 379.0), (257.067566, 483.0), (258.015503, 211.0), (258.068695, 2632.0), (258.195892, 187.0), (258.503143, 292.0), (259.071106, 1155.0), (260.896576, 109.0), (261.066498, 318.0), (261.0914, 425.0), (261.441193, 221.0), (262.036926, 275.0), (262.06308, 465.0), (262.098755, 916.0), (262.523682, 224.0), (262.87442, 183.0), (263.108826, 36436.0), (263.41925, 128.0), (263.548187, 208.0), (263.745972, 158.0), (264.049103, 189.0), (264.11377, 6684.0), (264.550629, 79.0), (264.988129, 207.0), (265.089447, 2371.0), (265.125946, 883.0), (266.092468, 1213.0), (267.064484, 633.0), (267.103943, 4735.0), (267.225525, 67.0), (268.076263, 118.0), (268.113159, 381.0), (269.089355, 150.0), (269.121185, 207.0), (269.892212, 218.0), (269.92688, 145.0), (271.13501, 390.0), (271.910706, 156.0), (272.083923, 140.0), (273.055939, 211.0), (273.09317, 3874.0), (274.066956, 297.0), (274.09668, 1776.0), (275.071991, 670.0), (275.306335, 288.0), (275.846222, 123.0), (276.078827, 2300.0), (276.19519, 312.0), (277.086853, 607.0), (278.090485, 559.0), (279.063049, 304.0), (279.103851, 995.0), (279.48407, 78.0), (280.109741, 722.0), (280.731293, 188.0), (281.036072, 86.0), (281.119415, 28859.0), (281.212616, 194.0), (281.404297, 139.0), (281.691956, 66.0), (281.853668, 129.0), (282.001526, 57.0), (282.124451, 4928.0), (282.260681, 84.0), (282.524261, 472.0), (282.866577, 296.0), (282.935974, 257.0), (283.098938, 108290.0), (283.194061, 247.0), (283.436676, 310.0), (283.54657, 82.0), (284.101807, 12742.0), (284.182831, 68.0), (285.111816, 170.0), (285.4823, 144.0), (285.609863, 136.0), (285.682465, 57.0), (285.826141, 61.0), (285.954071, 111.0), (286.083862, 98.0), (286.477509, 163.0), (287.587006, 81.0), (289.089569, 250.0), (289.599426, 117.0), (290.093567, 458.0), (290.420654, 159.0), (290.859802, 144.0), (291.10379, 59187.0), (291.240662, 201.0), (291.338593, 129.0), (291.435394, 69.0), (291.476837, 191.0), (292.077118, 1130.0), (292.109283, 10905.0), (292.322723, 159.0), (293.08786, 244.0), (293.109589, 426.0), (293.53299, 106.0), (293.78717, 108.0), (294.098969, 126.0), (294.181946, 79.0), (294.248138, 161.0), (294.991119, 122.0), (295.097168, 281.0), (296.013885, 122.0), (297.077393, 83.0), (297.177338, 172.0), (298.0354, 305.0), (298.07959, 155.0), (299.131378, 8710.0), (299.173279, 101.0), (300.102875, 120.0), (300.133942, 1287.0), (301.124359, 105.0), (303.405823, 52.0), (307.835297, 140.0), (308.106628, 540.0), (308.156738, 130.0), (308.823303, 58.0), (309.114563, 117351.0), (309.188934, 145.0), (309.210724, 151.0), (309.243134, 373.0), (309.745544, 151.0), (310.118073, 13987.0), (310.229401, 187.0), (311.163727, 81.0), (311.211487, 125.0), (311.838593, 207.0), (312.17572, 83.0), (312.346375, 126.0), (312.437042, 82.0), (312.586884, 199.0), (322.730072, 119.0), (327.065704, 227.0), (327.124817, 10560.0), (328.131348, 2212.0), (340.351593, 160.0), (345.135712, 2711.0), (346.139343, 412.0), (504.627655, 94.0), (527.599487, 53.0), (857.319641, 73.0), (1051.115479, 121.0), (1348.717041, 256.0), (1558.784424, 136.0), (1743.764893, 300.0), (1751.371338, 84.0), (1756.907593, 183.0), (1842.174561, 75.0), (1958.777222, 106.0)]"
8704,CCMSLIB00000848252,8437,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)O)OC)O)CO)O)O)O)O)O,[M + H]+,Bruker Q-ToF (LCMS),P,,,609.1813967760905,"[(71.049438, 336.0), (81.164207, 255.0), (85.027489, 492.0), (88.044647, 188.0), (93.769402, 255.0), (97.870628, 142.0), (99.042084, 201.0), (105.063225, 144.0), (111.007118, 135.0), (111.041481, 411.0), (117.058662, 113.0), (123.048149, 263.0), (124.673416, 198.0), (126.166092, 131.0), (126.617165, 102.0), (127.039429, 153.0), (129.050781, 227.0), (129.26712, 239.0), (136.816299, 163.0), (138.272751, 294.0), (138.465088, 210.0), (141.051453, 196.0), (144.644196, 302.0), (147.121338, 172.0), (149.694397, 332.0), (152.433517, 377.0), (153.018845, 753.0), (154.118164, 165.0), (154.177658, 221.0), (158.750916, 263.0), (170.951935, 219.0), (176.132874, 109.0), (177.872726, 299.0), (182.901657, 166.0), (189.037888, 191.0), (189.942612, 126.0), (211.901047, 280.0), (213.063126, 405.0), (218.043289, 200.0), (223.560303, 413.0), (229.049026, 196.0), (235.773666, 250.0), (243.01767, 158.0), (245.458618, 263.0), (247.659485, 293.0), (247.846344, 226.0), (248.358276, 91.0), (248.72406, 209.0), (252.642181, 218.0), (255.053833, 150.0), (257.93869, 291.0), (258.015808, 186.0), (258.052338, 6303.0), (259.056183, 1544.0), (260.054138, 134.0), (265.653992, 222.0), (266.271545, 115.0), (268.751831, 181.0), (268.967651, 268.0), (269.034485, 198.0), (273.284302, 157.0), (275.044128, 212.0), (278.506836, 136.0), (279.047455, 133.0), (281.280121, 258.0), (282.459961, 180.0), (284.787964, 205.0), (285.821869, 94.0), (285.885742, 132.0), (285.982422, 844.0), (286.04715, 64794.0), (286.187775, 74.0), (286.359497, 136.0), (286.941132, 204.0), (287.051819, 9423.0), (287.668762, 165.0), (288.023499, 100.0), (288.052612, 800.0), (289.086914, 114.0), (289.264709, 222.0), (290.134277, 77.0), (290.560638, 226.0), (290.691925, 367.0), (292.765808, 123.0), (296.099518, 221.0), (296.222137, 202.0), (297.228638, 180.0), (298.115784, 100.0), (299.069183, 140.0), (299.123383, 103.0), (299.2659, 169.0), (299.528168, 181.0), (299.79895, 98.0), (300.089355, 850.0), (300.194031, 90.0), (300.301147, 150.0), (300.342224, 99.0), (300.466827, 167.0), (300.54541, 124.0), (300.746887, 174.0), (300.861206, 163.0), (300.94574, 420.0), (301.070831, 339947.0), (301.158875, 361.0), (301.269257, 155.0), (301.309998, 314.0), (301.400513, 157.0), (301.4422, 299.0), (301.574524, 199.0), (301.831177, 86.0), (301.887604, 146.0), (301.936096, 84.0), (302.011871, 967.0), (302.073639, 43131.0), (302.288971, 375.0), (302.44104, 85.0), (302.695557, 203.0), (302.78775, 108.0), (302.976349, 164.0), (303.036377, 351.0), (303.078186, 3140.0), (303.9245, 197.0), (304.034119, 223.0), (304.19574, 175.0), (304.312561, 158.0), (304.431366, 164.0), (305.025543, 167.0), (305.395264, 94.0), (305.995544, 106.0), (311.680939, 90.0), (312.451172, 76.0), (315.226532, 120.0), (318.12561, 93.0), (326.135345, 192.0), (327.646851, 200.0), (343.084412, 439.0), (344.088593, 134.0), (345.15033, 97.0), (345.233002, 150.0), (349.105469, 160.0), (369.122559, 111.0), (429.106842, 136.0), (445.132019, 311.0), (446.107361, 230.0), (463.125793, 2730.0), (464.121582, 667.0), (606.238831, 112.0), (606.832825, 124.0), (608.853577, 103.0), (608.95813, 283.0), (609.096497, 181.0), (609.18219, 8334.0), (610.104858, 314.0), (610.185547, 1537.0), (610.984924, 113.0), (611.045776, 197.0), (611.198425, 134.0), (611.240479, 113.0), (611.660095, 103.0), (786.634888, 201.0), (1982.521729, 122.0)]"
0,mpi_0043,8446,CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)COC4C(C(C(C(O4)CO)O)O)O,[M + H]+,Unknown (LCMS),P,12.0,,514.21438,"[(185.08165, 4112.62793), (188.063156, 4804.282715), (202.108093, 36764.964844), (220.118622, 144457.9375), (291.600128, 11765.842773), (299.117218, 5983.640137), (299.133026, 32894.011719), (299.149658, 6707.263672), (352.160339, 53144.414062), (382.11676, 4217.266113), (382.170685, 1369037.125), (382.189026, 6412.714355), (382.278015, 5435.019043), (513.410889, 7856.643555), (514.212219, 832481.6875), (514.357666, 4376.544922), (514.414124, 24757.730469)]"
1,mpi_0043,8446,CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)COC4C(C(C(C(O4)CO)O)O)O,[M + H]+,Unknown (LCMS),P,20.0,,514.21438,"[(188.079132, 1497.838989), (202.107941, 919.398682), (220.119064, 20405.550781), (274.551819, 712.907898), (291.565613, 842.197632), (291.579712, 2819.674316), (299.107513, 6899.414062), (299.122559, 1677.98999), (299.130646, 844.870544), (299.137024, 640.737427), (352.161316, 3512.865723), (382.171356, 211984.875), (397.27002, 833.890869), (455.313416, 848.333923), (495.343079, 2928.203125), (496.346924, 869.192078), (513.411621, 4611.387207), (536.799011, 779.995239)]"
57,fiocruz_0033,2201,CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O,[M + H]+,Unknown (LCMS),P,10.0,,535.3265448840905,"[(85.0281, 1396.0), (117.0544, 1697.0), (129.0546, 5050.0), (161.0808, 2867.0), (339.232, 30659.0), (340.2353, 6484.0), (357.2425, 19857.0), (358.246, 4263.0), (375.2533, 79376.0), (376.2565, 18007.0), (377.2591, 2477.0), (467.2793, 2658.0), (485.2898, 2283.0), (499.3054, 3485.0), (517.3161, 12060.0), (518.3191, 3531.0), (535.3268, 116976.0), (536.3301, 35043.0), (537.3329, 7206.0)]"
58,fiocruz_0033,2201,CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O,[M + H]+,Unknown (LCMS),P,20.0,,535.3265448840905,"[(85.0283, 8610.0), (87.044, 930.0), (99.0442, 4159.0), (111.0443, 1546.0), (117.055, 4179.0), (129.0549, 10035.0), (135.1172, 2312.0), (143.0706, 4810.0), (161.0811, 8246.0), (205.1225, 901.0), (231.1378, 3772.0), (257.1538, 831.0), (293.2263, 1647.0), (311.2372, 1901.0), (321.2215, 2419.0), (339.2323, 68067.0), (340.2355, 14888.0), (341.2387, 1777.0), (357.2428, 33338.0), (358.2463, 7029.0), (359.249, 970.0), (375.2536, 60480.0), (376.2568, 13694.0), (377.2593, 1849.0), (449.2692, 799.0), (467.2798, 1683.0), (485.2902, 1757.0), (499.3059, 4315.0), (500.3095, 1302.0), (517.3165, 6849.0), (518.3198, 1921.0), (535.327, 3387.0), (536.3301, 1101.0)]"
59,fiocruz_0033,2201,CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O,[M + H]+,Unknown (LCMS),P,30.0,,535.3265448840905,"[(85.028, 6902.0), (87.0438, 899.0), (99.0443, 4811.0), (107.0856, 662.0), (111.0444, 2255.0), (117.055, 1897.0), (121.1016, 1585.0), (125.0601, 526.0), (129.0549, 5758.0), (133.1014, 740.0), (135.1171, 3762.0), (143.0705, 6309.0), (145.1013, 710.0), (147.1172, 925.0), (149.1326, 647.0), (151.1121, 932.0), (153.0547, 759.0), (159.1171, 934.0), (161.0812, 6653.0), (185.1326, 950.0), (187.1483, 1395.0), (189.164, 525.0), (201.1641, 749.0), (203.1067, 481.0), (205.1224, 1834.0), (207.1382, 669.0), (213.1639, 511.0), (215.1793, 681.0), (217.1226, 552.0), (229.1224, 773.0), (231.1382, 4638.0), (232.1416, 686.0), (243.1379, 904.0), (245.1539, 722.0), (255.2109, 496.0), (257.1538, 2098.0), (279.211, 1312.0), (283.1696, 647.0), (293.2267, 3716.0), (294.2302, 781.0), (295.2416, 598.0), (303.211, 483.0), (311.2374, 2259.0), (312.2406, 510.0), (321.2217, 4755.0), (322.2252, 1086.0), (337.2165, 685.0), (339.2324, 47674.0), (340.2358, 10233.0), (341.2386, 1335.0), (357.243, 26608.0), (358.2463, 5731.0), (359.249, 770.0), (375.2535, 9279.0), (376.2568, 2119.0), (449.2689, 488.0), (467.2793, 590.0), (485.2899, 627.0), (499.3058, 726.0), (517.3162, 1461.0)]"
60,fiocruz_0033,2201,CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O,[M + H]+,Unknown (LCMS),P,40.0,,535.3265448840905,"[(83.0482, 394.0), (85.0278, 9335.0), (86.0311, 261.0), (87.0433, 984.0), (93.0699, 215.0), (95.0854, 403.0), (99.0441, 4175.0), (100.0478, 319.0), (101.0598, 680.0), (105.0698, 382.0), (107.0858, 1199.0), (109.1011, 669.0), (111.0442, 2733.0), (112.0476, 174.0), (113.0598, 508.0), (115.0757, 506.0), (117.0549, 727.0), (119.0857, 687.0), (121.1015, 2299.0), (122.1048, 208.0), (123.1174, 243.0), (125.0599, 602.0), (129.0548, 2880.0), (130.0581, 188.0), (131.0858, 861.0), (133.1015, 1580.0), (134.1051, 180.0), (135.117, 3688.0), (136.1203, 375.0), (137.0779, 189.0), (139.0753, 277.0), (143.0705, 3511.0), (144.0739, 251.0), (145.1013, 1527.0), (146.1049, 184.0), (147.1169, 2111.0), (148.1205, 225.0), (149.1325, 1117.0), (151.1119, 1228.0), (153.0549, 1087.0), (155.0708, 278.0), (157.1016, 700.0), (159.1171, 2002.0), (160.1201, 241.0), (161.081, 2480.0), (161.1326, 2997.0), (162.1358, 380.0), (163.1118, 867.0), (165.0911, 306.0), (169.1013, 289.0), (171.1168, 760.0), (173.1326, 773.0), (175.0753, 319.0), (175.1481, 804.0), (177.0911, 885.0), (179.1066, 374.0), (183.1168, 586.0), (185.1323, 1901.0), (186.1362, 271.0), (187.148, 1801.0), (188.1511, 263.0), (189.0907, 538.0), (189.1636, 558.0), (191.1066, 590.0), (193.1223, 219.0), (195.1166, 210.0), (197.1324, 706.0), (199.1479, 1035.0), (200.1518, 182.0), (201.1637, 991.0), (203.1065, 600.0), (205.1223, 1721.0), (206.1254, 213.0), (207.1381, 628.0), (209.1324, 221.0), (211.1483, 879.0), (213.1635, 812.0), (215.1071, 288.0), (215.1794, 824.0), (217.1221, 900.0), (219.1378, 335.0), (223.1477, 303.0), (225.1636, 371.0), (227.1791, 426.0), (229.1223, 1214.0), (230.1256, 180.0), (231.1378, 3195.0), (232.141, 498.0), (233.1527, 216.0), (237.1636, 348.0), (239.1433, 369.0), (243.1381, 1293.0), (244.1412, 223.0), (245.1532, 917.0), (251.1795, 311.0), (253.1948, 363.0), (255.2104, 463.0), (257.1536, 2110.0), (258.157, 403.0), (259.1686, 292.0), (265.1947, 220.0), (269.1537, 205.0), (271.1693, 533.0), (277.1954, 347.0), (279.2108, 1379.0), (280.2142, 328.0), (283.1693, 818.0), (293.2266, 3502.0), (294.2298, 754.0), (295.2411, 383.0), (297.1856, 337.0), (303.2108, 531.0), (311.237, 1242.0), (312.2406, 279.0), (321.2215, 3999.0), (322.2251, 876.0), (337.2167, 327.0), (339.2322, 16508.0), (340.2355, 3890.0), (341.2387, 464.0), (357.2428, 9876.0), (358.2461, 2150.0), (359.2487, 328.0), (375.2532, 474.0), (517.3162, 561.0)]"
61,fiocruz_0033,2201,CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O,[M + H]+,Unknown (LCMS),P,50.0,,535.3265448840905,"[(83.0485, 472.0), (85.0275, 7092.0), (86.0308, 406.0), (87.0433, 1504.0), (93.0698, 520.0), (95.0853, 506.0), (99.0441, 5086.0), (100.0479, 333.0), (101.0599, 939.0), (103.0393, 195.0), (105.07, 811.0), (107.0858, 1738.0), (109.1014, 1199.0), (111.0443, 3027.0), (112.0477, 205.0), (113.0599, 568.0), (115.0758, 453.0), (117.0704, 496.0), (119.0857, 1331.0), (121.1015, 2681.0), (122.1048, 235.0), (123.1173, 342.0), (125.0599, 963.0), (129.0549, 1376.0), (131.0857, 1518.0), (132.0896, 193.0), (133.1014, 3017.0), (134.105, 340.0), (135.117, 4001.0), (136.1207, 437.0), (137.0599, 300.0), (139.0756, 313.0), (143.0707, 2269.0), (144.0748, 189.0), (145.1013, 3133.0), (146.105, 372.0), (147.1171, 2932.0), (148.1203, 335.0), (149.0599, 408.0), (149.1326, 1241.0), (150.136, 195.0), (151.1119, 1280.0), (153.0549, 963.0), (155.0856, 394.0), (157.1012, 1393.0), (159.117, 3685.0), (160.1207, 463.0), (161.0811, 1031.0), (161.1326, 3759.0), (162.136, 460.0), (163.112, 1045.0), (165.0913, 356.0), (169.1014, 637.0), (171.1168, 1325.0), (172.121, 206.0), (173.1324, 1390.0), (174.1362, 207.0), (175.0752, 493.0), (175.1482, 795.0), (177.0909, 1253.0), (179.1065, 329.0), (181.1014, 227.0), (183.1168, 1016.0), (184.1205, 182.0), (185.1324, 2679.0), (186.1359, 479.0), (187.1479, 1774.0), (188.1513, 277.0), (189.0908, 874.0), (189.1637, 486.0), (191.1067, 638.0), (195.1164, 351.0), (197.1323, 1171.0), (198.1364, 217.0), (199.1479, 1214.0), (200.1518, 247.0), (201.1633, 1011.0), (202.1674, 186.0), (203.1067, 576.0), (205.1222, 1258.0), (206.1253, 175.0), (207.1378, 319.0), (209.1326, 433.0), (211.1477, 1216.0), (212.1516, 191.0), (213.1634, 979.0), (214.1689, 245.0), (215.1066, 359.0), (215.179, 813.0), (216.1836, 183.0), (217.1221, 832.0), (219.1373, 268.0), (221.132, 218.0), (223.1481, 577.0), (225.1638, 574.0), (227.1789, 553.0), (229.1219, 1028.0), (230.1258, 220.0), (231.1378, 2179.0), (232.1413, 307.0), (233.1526, 170.0), (237.1634, 619.0), (239.1433, 567.0), (241.1587, 181.0), (243.1378, 987.0), (244.1417, 184.0), (245.1533, 634.0), (251.1791, 426.0), (253.1946, 353.0), (255.2107, 352.0), (257.1533, 1195.0), (258.1569, 219.0), (259.1684, 181.0), (265.1592, 256.0), (269.1539, 216.0), (271.1688, 421.0), (277.1948, 270.0), (279.2105, 1100.0), (280.2147, 330.0), (283.1688, 662.0), (293.2262, 2264.0), (294.2294, 504.0), (295.24, 182.0), (297.1845, 255.0), (303.2108, 404.0), (311.2367, 470.0), (321.2211, 2040.0), (322.2239, 477.0), (339.2316, 4713.0), (340.2348, 1108.0), (341.2387, 173.0), (357.2425, 2379.0), (358.2459, 557.0), (517.3161, 138.0)]"
1,univ_0182,8501,CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O,[M + H]+,Unknown (LCMS),P,,,593.1896,"[(186.059, 234260.0), (203.0645, 162552.0), (225.0316, 135369.0), (239.0682, 407693.0), (241.0484, 262964.0), (242.0491, 7412041.0), (242.3033, 202371.0), (243.0668, 397501.0), (257.5387, 128856.0), (270.0552, 2305667.0), (271.0352, 221819.0), (285.071, 39895102.0), (285.2333, 1052727.0), (285.4118, 769067.0), (285.6067, 567944.0), (285.8178, 266006.0), (286.0778, 4776876.0), (447.1296, 1066299.0), (448.1462, 318279.0)]"
158,ufz_0166,8513,C1=CC(=C(C=C1NC(=O)N)Cl)Cl,[M + H]+,Unknown (LCMS),P,35.0,,204.993,"[(126.0108, 2906.2), (127.0183, 748001.4), (132.9606, 2429.3), (159.9716, 150283.8), (161.9872, 398100.9), (172.9668, 3107.2), (187.9665, 38138.0), (204.9931, 41558.4)]"
159,ufz_0166,8513,C1=CC(=C(C=C1NC(=O)N)Cl)Cl,[M + H]+,Unknown (LCMS),P,55.0,,204.993,"[(126.0104, 4007.5), (127.0183, 1117565.0), (132.9606, 30282.8), (159.9716, 114099.8), (161.9872, 49966.1), (172.9669, 26215.8)]"
160,ufz_0166,8513,C1=CC(=C(C=C1NC(=O)N)Cl)Cl,[M + H]+,Unknown (LCMS),P,50.0,,204.993,"[(127.0184, 19443.7), (159.9717, 3394.1), (161.9872, 662359.7), (187.9665, 70801.8), (204.993, 12142.1)]"
161,ufz_0166,8513,C1=CC(=C(C=C1NC(=O)N)Cl)Cl,[M + H]+,Unknown (LCMS),P,80.0,,204.993,"[(127.0183, 16481.3), (161.9872, 579861.4), (187.9665, 60927.6)]"
383,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,25.0,,161.9872,"[(116.0248, 1095.8), (117.9821, 940.5), (118.0168, 571.4), (126.0105, 42676.3), (127.0183, 83482.8), (130.9778, 688.0), (134.0353, 1567.7), (161.9871, 224658.5)]"
384,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,35.0,,161.9872,"[(116.0248, 1376.9), (117.9821, 1173.0), (119.0243, 703.8), (126.0105, 43077.4), (127.0183, 95527.0), (130.0057, 686.3), (134.0353, 1672.7), (161.987, 954.3)]"
385,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,45.0,,161.9872,"[(73.0395, 659.7), (116.0248, 1876.2), (126.0105, 41402.1), (127.0183, 94089.7), (130.0053, 962.3), (131.0138, 640.9), (134.0353, 1855.6)]"
386,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,55.0,,161.9872,"[(116.0248, 964.4), (126.0105, 39201.9), (127.0183, 93921.7), (130.9776, 743.4), (134.0354, 1310.1)]"
387,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,65.0,,161.9872,"[(116.0248, 757.1), (126.0104, 38329.4), (127.0182, 86514.6), (134.0354, 1815.4)]"
388,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,30.0,,161.9872,"[(126.0105, 14447.3), (127.0183, 11626.0), (161.9871, 1395520.5)]"
389,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,45.0,,161.9872,"[(90.0339, 8454.7), (98.9997, 5029.8), (126.0105, 153317.3), (127.0183, 90614.4), (134.0353, 2538.2), (161.9871, 1221287.9)]"
390,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,60.0,,161.9872,"[(63.0228, 3946.8), (72.984, 1299.4), (81.0335, 1086.3), (90.0338, 62777.5), (91.0416, 4751.9), (98.9996, 58851.5), (108.0444, 4446.4), (126.0105, 419031.2), (127.0182, 216802.4), (134.0353, 1859.1), (160.9795, 916.5), (161.9871, 786571.4)]"
391,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,75.0,,161.9872,"[(63.0228, 17885.2), (72.9839, 10913.9), (80.0494, 1791.8), (81.0335, 5046.3), (90.0338, 181989.2), (91.0416, 22213.3), (98.9996, 206039.8), (104.0248, 940.5), (108.0444, 18647.0), (126.0105, 557874.5), (127.0182, 291583.3), (130.9453, 878.3), (134.9517, 793.0), (136.0504, 718.1), (160.9793, 2693.0), (161.9871, 373810.9)]"
392,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,90.0,,161.9872,"[(63.0228, 36383.2), (72.9839, 30022.5), (80.0495, 1631.6), (81.0101, 586.0), (81.0335, 7858.3), (90.0338, 242299.5), (91.0416, 40070.1), (92.0496, 903.9), (98.9996, 363836.9), (100.0074, 1961.1), (108.0444, 27565.9), (125.0027, 1242.2), (126.0105, 382506.8), (127.0183, 251800.6), (160.9794, 2904.8), (161.9871, 104762.6)]"
393,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,105.0,,161.9872,"[(63.0228, 53771.0), (64.0181, 1415.5), (65.0385, 1413.2), (72.9839, 70652.3), (80.0495, 2650.2), (81.0335, 7062.5), (89.0153, 691.8), (90.0338, 232521.1), (91.0416, 59379.0), (92.0495, 4917.8), (98.9996, 459966.7), (100.0074, 5367.1), (108.0444, 26767.8), (108.984, 1001.8), (125.0026, 3464.5), (126.0105, 188506.6), (127.0183, 210003.2), (135.9352, 583.8), (160.9793, 2386.0), (161.9871, 23161.7)]"
394,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,120.0,,161.9872,"[(60.9841, 600.9), (61.9791, 800.0), (63.0228, 59523.5), (64.0181, 2671.2), (65.0385, 4353.6), (72.9839, 125850.0), (74.9996, 1399.2), (80.0495, 792.7), (81.0335, 4260.7), (86.9632, 754.5), (90.0338, 164881.6), (91.0416, 63573.7), (92.0494, 13591.5), (98.9996, 428172.5), (100.0074, 12676.2), (108.0443, 18006.4), (108.984, 1566.6), (125.0027, 5319.9), (126.0105, 70052.3), (127.0183, 155686.4), (160.9795, 2641.1), (161.9871, 3438.7)]"
395,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,150.0,,161.9872,"[(63.0228, 47657.3), (64.0181, 7376.0), (64.0307, 2545.3), (65.0385, 11058.3), (72.9839, 179902.9), (74.0151, 3742.1), (75.9948, 656.9), (81.0335, 2483.2), (90.0338, 63521.0), (91.0416, 58494.3), (92.0494, 15845.5), (98.9996, 216431.6), (100.0074, 9796.7), (108.0444, 3181.0), (108.9839, 4333.8), (125.0027, 11277.9), (126.0105, 7112.2), (127.0183, 49180.3), (133.969, 789.1), (160.9792, 1525.8)]"
396,ufz_0023,8535,C1=CC(=C(C=C1Cl)Cl)N,[M + H]+,Unknown (LCMS),P,180.0,,161.9872,"[(61.9791, 715.7), (63.0228, 37122.9), (64.0181, 7624.8), (64.0306, 3839.3), (65.0259, 1655.9), (65.0384, 11024.2), (72.9839, 149642.5), (74.015, 11567.4), (75.0229, 1893.7), (89.026, 1190.0), (90.0337, 24204.9), (91.0416, 26601.3), (92.0494, 5856.4), (98.9995, 66444.0), (100.0074, 3935.2), (108.9839, 3330.1), (118.0033, 675.2), (125.0025, 5376.7), (127.0182, 8833.6)]"
598,ufz_0230,8551,C1CNP(=O)(OC1)N(CCCl)CCCl,[M + H]+,Unknown (LCMS),P,35.0,,261.0321,"[(70.0652, 7771.2), (78.0105, 10394.8), (104.0263, 3423.1), (106.0418, 149680.6), (110.0003, 32758.5), (112.016, 8402.5), (120.021, 93821.6), (123.0233, 3568.6), (138.0316, 103219.7), (140.0029, 630955.4), (141.9822, 16223.7), (142.0185, 178697.1), (155.9979, 3303.6), (185.0246, 4230.6), (199.0406, 4538.8), (233.0011, 58038.8), (261.0325, 53146.8)]"
599,ufz_0230,8551,C1CNP(=O)(OC1)N(CCCl)CCCl,[M + H]+,Unknown (LCMS),P,55.0,,261.0321,"[(70.0652, 6329.4), (78.0106, 16129.6), (104.0263, 11500.7), (106.0419, 35959.7), (110.0003, 9357.7), (112.016, 12762.3), (120.0209, 36697.3515625), (123.0235, 2451.8), (138.0316, 18019.9), (140.0029, 208089.7), (141.9821, 17456.4), (142.0186, 49075.9)]"
600,ufz_0230,8551,C1CNP(=O)(OC1)N(CCCl)CCCl,[M + H]+,Unknown (LCMS),P,50.0,,261.0321,"[(62.9994, 2143.0), (78.0106, 4747.2), (106.0419, 254505.2), (110.0004, 1845.3), (120.021, 13113.3), (140.003, 491282.7), (142.0185, 201115.1), (155.9979, 2343.9), (185.0244, 16720.0), (199.0402, 9651.9), (225.0555, 3568.3), (233.0011, 869043.6), (261.0324, 47770.7)]"
601,ufz_0230,8551,C1CNP(=O)(OC1)N(CCCl)CCCl,[M + H]+,Unknown (LCMS),P,80.0,,261.0321,"[(62.9993, 2704.9), (78.0108, 3990.8), (106.0419, 234874.3), (109.9998, 1684.1), (120.0211, 12519.3), (138.0323, 2063.0), (140.003, 452817.9), (142.0186, 180774.4), (155.9981, 2895.1), (185.0246, 13075.3), (199.0403, 9006.0), (225.0563, 3869.9), (233.0012, 800230.3)]"
602,ufz_0208,8552,CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,[M + H]+,Unknown (LCMS),P,35.0,,360.1718,"[(70.065, 1288.9), (72.0808, 11727.4), (84.0809, 6980.9), (86.0967, 3428.3), (136.0558, 2460.2), (176.0746, 1861.5), (188.0997, 2441.8), (188.1208, 2434.1), (189.0456, 1550.4), (189.082, 2841.0), (203.0615, 15697.6), (204.0693, 21395.5), (217.0775, 2353.9), (229.0771, 2283.1), (231.0929, 9862.5), (245.1084, 94264.1), (286.0985, 7262.4), (314.167, 5077.9), (316.1821, 16292.4), (342.1616, 12070.0), (360.172, 6650.6)]"
603,ufz_0208,8552,CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,[M + H]+,Unknown (LCMS),P,55.0,,360.1718,"[(70.065, 1637.7), (72.0807, 4889.6), (84.0808, 4110.6), (86.0964, 2949.2), (136.0555, 3111.5), (176.0744, 7550.7), (189.0459, 10495.9), (189.0827, 3102.8), (203.0614, 19898.6), (204.0693, 6986.1), (217.0773, 2056.3), (229.0766, 3893.4), (231.0931, 1813.5), (245.1087, 12507.3), (286.0996, 2182.5)]"
604,ufz_0208,8552,CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,[M + H]+,Unknown (LCMS),P,50.0,,360.1718,"[(188.1, 2555.2), (188.1203, 1643.5), (245.1087, 6427.6), (314.1664, 2253.8), (316.1819, 557310.4), (342.1612, 67286.9), (360.1721, 5402.0)]"
605,ufz_0208,8552,CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,[M + H]+,Unknown (LCMS),P,80.0,,360.1718,"[(245.1081, 5557.2), (314.1677, 1911.1), (316.1818, 521905.9), (342.1613, 65924.8), (360.1705, 3579.4)]"