precursor_mz
float32
45
2.68k
precursor_charge
int32
-2
3
mzs
sequencelengths
5
512
intensities
sequencelengths
5
512
collision_energy
stringclasses
573 values
instrument_type
stringclasses
74 values
in_silico
bool
2 classes
smiles
stringlengths
3
442
adduct
stringclasses
71 values
compound_class
stringclasses
677 values
621.451355
1
[ 39.02293014526367, 41.00218963623047, 41.03858184814453, 43.054229736328125, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.04914093017578, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.04914093017578, 71.08553314208984, 73.02841186523438, 75.04405975341797, 77.05970764160156, 79.05422973632812, 81.06987762451172, 83.04914093017578, 83.08553314208984, 85.10118103027344, 87.11682891845703, 97.02841186523438, 99.04405975341797, 101.05970764160156, 103.07536315917969, 105.06987762451172, 107.08553314208984, 109.10118103027344, 119.08553314208984, 121.10118103027344, 123.11682891845703, 125.13247680664062, 131.0855255126953, 133.10118103027344, 135.11683654785156, 137.05970764160156, 137.13247680664062, 139.0753631591797, 139.1117401123047, 141.1637725830078, 147.11683654785156, 149.05970764160156, 151.0753631591797, 153.09100341796875, 153.1637725830078, 155.10665893554688, 157.122314453125, 159.13795471191406, 161.05970764160156, 161.1536102294922, 163.0753631591797, 167.10665893554688, 169.122314453125, 171.11683654785156, 171.13795471191406, 173.13247680664062, 175.14813232421875, 177.09100341796875, 177.1637725830078, 179.10665893554688, 181.122314453125, 183.13795471191406, 185.09608459472656, 185.1536102294922, 187.1117401123047, 191.14303588867188, 201.09100341796875, 203.10665893554688, 205.122314453125, 205.15869140625, 207.13795471191406, 209.1536102294922, 211.14813232421875, 211.1692657470703, 213.18490600585938, 215.10665893554688, 217.122314453125, 217.15869140625, 219.13795471191406, 221.1536102294922, 223.1692657470703, 225.18490600585938, 227.2005615234375, 229.21621704101562, 233.1536102294922, 235.1692657470703, 243.17434692382812, 245.1899871826172, 247.1692657470703, 247.2056427001953, 249.1485137939453, 249.22128295898438, 251.16416931152344, 251.17942810058594, 253.19508361816406, 255.19546508789062, 255.21072387695312, 257.21112060546875, 257.22637939453125, 261.1485290527344, 263.1641845703125, 265.1798095703125, 271.16925048828125, 271.2267761230469, 273.1849060058594, 275.2005615234375, 277.2162170410156, 279.23187255859375, 281.22637939453125, 281.24749755859375, 283.2420349121094, 285.1485290527344, 285.1849060058594, 285.2576904296875, 287.1641845703125, 287.2005615234375, 287.2733154296875, 289.1798095703125, 289.2162170410156, 291.1954650878906, 291.23187255859375, 293.21112060546875, 295.2267761230469, 295.2420349121094, 297.242431640625, 297.2576904296875, 299.258056640625, 299.2733154296875, 305.21112060546875, 309.2212829589844, 311.2733154296875, 313.2162170410156, 315.1954650878906, 315.23187255859375, 317.21112060546875, 317.24749755859375, 319.2267761230469, 319.2631530761719, 321.2212829589844, 321.242431640625, 323.2005615234375, 323.2369384765625, 325.2162170410156, 325.2525939941406, 327.1954650878906, 327.23187255859375, 327.26824951171875, 329.21112060546875, 329.24749755859375, 329.2839050292969, 331.2267761230469, 331.2631530761719, 333.242431640625, 333.27880859375, 335.258056640625, 335.2944641113281, 337.31011962890625, 339.26824951171875, 341.2839050292969, 343.2631530761719, 351.23187255859375, 353.24749755859375, 353.2839050292969, 355.2267761230469, 355.2631530761719, 357.242431640625, 357.27880859375, 359.258056640625, 359.2944641113281, 361.31011962890625, 363.3257751464844, 365.2839050292969, 371.258056640625, 371.2944641113281, 373.31011962890625, 381.27880859375, 383.258056640625, 383.2944641113281, 385.2737121582031, 385.31011962890625, 387.28936767578125, 389.3050231933594, 393.242431640625, 395.258056640625, 397.2737121582031, 399.28936767578125, 399.3257751464844, 401.3050231933594, 403.3206787109375, 405.3363342285156, 411.28936767578125, 413.3050231933594, 415.3206787109375, 417.3363342285156, 435.28936767578125, 437.3050231933594, 439.3206787109375, 441.3363342285156, 443.3519592285156, 445.36761474609375, 449.3050231933594, 453.3363342285156, 461.3050231933594, 463.3206787109375, 465.3363342285156, 467.3519592285156, 469.36761474609375, 483.3468933105469, 491.3519592285156, 493.36761474609375, 495.31048583984375, 497.3261413574219, 499.3934326171875, 501.4090881347656, 503.3519592285156, 503.42474365234375, 505.36761474609375, 505.4403991699219, 507.3832702636719, 509.39892578125, 513.4091186523438, 515.4247436523438, 517.3676147460938, 519.3832397460938, 521.39892578125, 523.41455078125, 527.3883666992188, 527.4458618164062, 529.4039916992188, 531.3832397460938, 531.419677734375, 533.39892578125, 533.435302734375, 535.341796875, 535.41455078125, 537.357421875, 539.3731079101562, 541.3887329101562, 543.3832397460938, 545.39892578125, 547.41455078125, 549.357421875, 549.4302368164062, 551.3731079101562, 551.4458618164062, 553.3887329101562, 555.4044189453125, 555.419677734375, 557.435302734375, 559.378173828125, 559.41455078125, 559.4509887695312, 561.3938598632812, 561.4302368164062, 563.3731079101562, 563.4094848632812, 565.3887329101562, 571.41455078125, 573.3938598632812, 573.4302368164062, 575.4094848632812, 575.4458618164062, 577.3887329101562, 577.4251098632812, 577.4615478515625, 579.4044189453125, 581.4200439453125, 585.4302368164062, 587.4094848632812, 591.4044189453125, 593.4200439453125, 595.4357299804688, 603.4407958984375, 605.4200439453125, 619.4357299804688, 621.4513549804688 ]
[ 0.10002889484167099, 0.02292429283261299, 0.23545560240745544, 0.18219032883644104, 0.05480639636516571, 0.09468310326337814, 0.15261991322040558, 0.0021672125440090895, 0.07951261848211288, 0.14091697335243225, 0.029136966913938522, 0.13176651298999786, 0.7161433100700378, 0.00048160276492126286, 0.0018300905358046293, 0.03154498338699341, 0.003949142526835203, 0.041177038103342056, 0.18190136551856995, 0.021094201132655144, 0.06178963556885719, 0.004575226455926895, 0.012858794070780277, 0.052157580852508545, 0.05596224218606949, 0.002793296007439494, 0.02759583853185177, 0.1496821492910385, 0.05220574140548706, 0.12685416638851166, 0.07671932131052017, 0.11197264492511749, 0.15406472980976105, 0.027643999084830284, 0.03414563834667206, 0.023020612075924873, 0.0930456593632698, 0.09092660248279572, 0.07816413044929504, 0.11216528713703156, 0.005008668638765812, 0.005393951199948788, 0.026584472507238388, 0.002504334319382906, 0.12993642687797546, 0.15339048206806183, 0.06776151061058044, 0.20275476574897766, 0.001637449488043785, 0.009632055647671223, 0.06602773815393448, 0.026584472507238388, 0.049219802021980286, 0.032267384231090546, 0.020708918571472168, 0.04907532408833504, 0.017337700352072716, 0.142313614487648, 0.24585822224617004, 0.04011750966310501, 0.34627240896224976, 0.0422365628182888, 0.0008668850059621036, 0.12141206115484238, 0.04064727574586868, 0.05052012950181961, 0.03698709234595299, 0.02860720455646515, 0.0010113657917827368, 0.050809092819690704, 0.02485070377588272, 0.03481988236308098, 0.0023116932716220617, 0.002552494639530778, 0.13292236626148224, 0.0008668850059621036, 0.031159698963165283, 0.0795607790350914, 0.16899441182613373, 0.0930456593632698, 0.08153534680604935, 0.16201117634773254, 0.11389905959367752, 0.03833558037877083, 0.10364091396331787, 0.046378348022699356, 0.05432479456067085, 0.03631284832954407, 0.23820073902606964, 0.22529377043247223, 0.00587555393576622, 0.10816798359155655, 0.03925062716007233, 0.02451358176767826, 0.002504334319382906, 0.029185127466917038, 0.40748411417007446, 0.013436716981232166, 0.26276248693466187, 0.01435176283121109, 0.18893276154994965, 0.014833365567028522, 0.0021672125440090895, 0.012955114245414734, 0.1548834592103958, 0.015796570107340813, 0.2647370398044586, 0.3537853956222534, 0.10267771035432816, 0.026391832157969475, 0.09083028137683868, 0.046282026916742325, 0.06347524374723434, 0.04917164146900177, 0.046956270933151245, 0.2120497077703476, 0.03872086480259895, 0.09463494271039963, 0.023454055190086365, 0.013436716981232166, 0.14587748050689697, 0.041995760053396225, 0.04791947454214096, 0.017578501254320145, 0.006935080047696829, 0.02870352566242218, 0.0364091694355011, 0.04700443148612976, 0.01300327479839325, 0.05706992745399475, 0.011173184029757977, 0.05731073021888733, 0.005971874576061964, 0.04324793070554733, 0.011317664757370949, 0.05369871109724045, 0.03925062716007233, 0.10272587090730667, 0.02114236168563366, 0.0064534773118793964, 0.017241379246115685, 0.02759583853185177, 0.029233288019895554, 0.22731651365756989, 0.052253901958465576, 0.187921404838562, 0.01695241779088974, 0.048545558005571365, 0.2995569109916687, 0.07262569665908813, 0.06284916400909424, 0.06780967116355896, 0.0241764597594738, 0.16234830021858215, 0.018830668181180954, 0.0682431161403656, 0.006405316758900881, 0.0816798284649849, 0.0816798284649849, 0.011317664757370949, 0.014929685741662979, 0.0005779233179055154, 0.034627240151166916, 0.20704102516174316, 0.01401464082300663, 0.05706992745399475, 0.060537468641996384, 0.021768445149064064, 0.14876709878444672, 0.03472356125712395, 0.1493450254201889, 0.03140050172805786, 0.044451937079429626, 0.004816027823835611, 0.002504334319382906, 0.0890483558177948, 0.054421111941337585, 0.0422365628182888, 0.0743594691157341, 0.016567135229706764, 0.03664997220039368, 0.011221344582736492, 0.5376131534576416, 0.075900599360466, 0.01594105176627636, 0.043777693063020706, 0.11178000271320343, 0.17332883179187775, 0.1071084588766098, 0.16701984405517578, 0.03005201369524002, 0.039395105093717575, 0.0016856096917763352, 0.029907532036304474, 0.030244654044508934, 0.004816027823835611, 0.03997303172945976, 0.05480639636516571, 0.06896551698446274, 0.050905413925647736, 0.021335002034902573, 0.015411288477480412, 0.011847428046166897, 0.08066846430301666, 0.02258717082440853, 0.058129455894231796, 0.04859371855854988, 0.04478905722498894, 0.029136966913938522, 0.042766325175762177, 0.17130610346794128, 0.021623965352773666, 0.020757079124450684, 0.033615872263908386, 0.08948179334402084, 0.125746488571167, 0.10421884059906006, 0.07676748186349869, 0.08914467692375183, 0.03087073750793934, 0.28876903653144836, 0.02292429283261299, 0.011654786765575409, 0.176266610622406, 0.1089385449886322, 0.10258138924837112, 0.19008861482143402, 0.06650934368371964, 0.1897514909505844, 0.024609901010990143, 0.1297437846660614, 0.13542670011520386, 0.060537468641996384, 0.23526296019554138, 0.07392602413892746, 0.13417452573776245, 0.1355711817741394, 0.06809863448143005, 0.10002889484167099, 0.08081294596195221, 0.10749373584985733, 0.019023310393095016, 0.04474089667201042, 0.043681371957063675, 0.08052398264408112, 0.12203814089298248, 0.02383933775126934, 0.07416682690382004, 0.04758235439658165, 0.2328549474477768, 0.15806202590465546, 0.1930745542049408, 0.05119437351822853, 0.03207474574446678, 0.10354459285736084, 0.0544692724943161, 0.0642458125948906, 0.06410133093595505, 0.12796185910701752, 0.10200347006320953, 0.02812560275197029, 0.011895588599145412, 0.008957811631262302, 0.21893662214279175, 0.09145636856555939, 0.03799846023321152, 0.07691196352243423, 0.08635137975215912, 0.10060682147741318, 0.4782315492630005, 0.005731073208153248, 0.06684646755456924, 0.06429397314786911, 0.013821999542415142, 1, 0.08798882365226746, 0.24653245508670807, 0.5222982168197632 ]
10-20-40
cfm-predict 4
true
C=C(C)C1CC=C2C(CCC3(C)C(C(C)CC(=O)C4CC=C(CCC=C(C)C)CC4(C)C(=O)O)CCC23C)C1(C)CCC(=O)O
[M+H]+
Lanostane, Tirucallane and Euphane triterpenoids
341.124176
-1
[ 50.07761001586914, 51.25732421875, 51.98490524291992, 52.49006271362305, 52.6123161315918, 52.9625358581543, 53.26408386230469, 53.72886276245117, 53.89640426635742, 54.13020324707031, 54.442081451416016, 54.807273864746094, 55.01755142211914, 55.27419662475586, 55.62564468383789, 55.72709274291992, 57.03318786621094, 58.00453186035156, 58.62619400024414, 58.955562591552734, 59.0124397277832, 60.89714050292969, 60.97390365600586, 61.634521484375, 61.77241134643555, 61.986968994140625, 62.09328842163086, 63.77310562133789, 63.94321823120117, 63.96100997924805, 64.31187438964844, 64.4260482788086, 64.830078125, 64.95108032226562, 65.78177642822266, 66.0045394897461, 66.75325775146484, 67.01747131347656, 67.21751403808594, 67.43409729003906, 68.40790557861328, 68.99666595458984, 69.03324890136719, 69.25259399414062, 71.01245880126953, 72.99161529541016, 73.02809143066406, 73.26351165771484, 74.0232925415039, 74.66917419433594, 75.0073013305664, 75.01056671142578, 75.36156463623047, 75.5414810180664, 75.5516586303711, 76.09504699707031, 76.13597106933594, 76.5044174194336, 77.46937561035156, 78.5575942993164, 78.71085357666016, 78.95768737792969, 78.9666976928711, 78.9844970703125, 79.0961685180664, 79.12630462646484, 79.95594024658203, 79.95835876464844, 80.0020751953125, 80.59245300292969, 80.82933044433594, 80.96378326416016, 81.03314971923828, 81.95173645019531, 82.9594955444336, 83.01240539550781, 83.0486068725586, 83.21993255615234, 83.7507095336914, 84.28742218017578, 85.02806091308594, 85.08818054199219, 85.69268798828125, 86.4200210571289, 87.00737762451172, 88.36436462402344, 89.02298736572266, 89.18743896484375, 89.95865631103516, 90.9668197631836, 91.05402374267578, 91.15726470947266, 92.69551849365234, 92.98233032226562, 93.03325653076172, 93.97164916992188, 94.2269287109375, 94.97949981689453, 95.0124740600586, 95.9509506225586, 96.9587631225586, 96.97539520263672, 97.02813720703125, 97.95809936523438, 97.96329498291016, 98.9545669555664, 98.96289825439453, 99.00752258300781, 99.92443084716797, 101.0230712890625, 103.05355072021484, 103.31822204589844, 103.89067077636719, 103.9189224243164, 105.03316497802734, 105.70462799072266, 105.83816528320312, 106.03978729248047, 106.97925567626953, 107.65873718261719, 108.02024841308594, 108.55167388916016, 108.85356903076172, 108.99982452392578, 109.02806854248047, 110.95665740966797, 110.9744644165039, 111.00743865966797, 111.8707046508789, 111.92816162109375, 112.9359130859375, 113.0232162475586, 113.34579467773438, 113.6821060180664, 113.73014831542969, 115.24139404296875, 115.6384506225586, 115.70516204833984, 115.91939544677734, 117.03324127197266, 118.0409164428711, 118.94081115722656, 119.04898834228516, 120.05226135253906, 120.93779754638672, 121.02833557128906, 121.25410461425781, 123.00733184814453, 124.01521301269531, 125.02301025390625, 125.0589828491211, 125.99441528320312, 126.15081787109375, 127.39303588867188, 128.79331970214844, 129.51150512695312, 130.38827514648438, 133.06492614746094, 134.03627014160156, 135.00796508789062, 135.04397583007812, 135.1011962890625, 136.01564025878906, 136.04725646972656, 137.02304077148438, 138.95156860351562, 139.00209045410156, 139.10696411132812, 139.78280639648438, 139.88099670410156, 142.5962677001953, 144.63746643066406, 145.02835083007812, 146.0063934326172, 146.03614807128906, 147.0391845703125, 147.0446319580078, 148.04722595214844, 151.59402465820312, 152.1434783935547, 152.8937530517578, 152.91656494140625, 154.19447326660156, 157.49563598632812, 161.02337646484375, 161.05958557128906, 162.0312042236328, 163.03912353515625, 163.18487548828125, 164.0468292236328, 165.0502471923828, 166.81166076660156, 166.90960693359375, 167.6980743408203, 168.88882446289062, 170.00326538085938, 171.00611877441406, 174.20315551757812, 178.44796752929688, 179.07009887695312, 179.88165283203125, 180.8821258544922, 181.87484741210938, 182.87367248535156, 183.01116943359375, 183.4019317626953, 183.83245849609375, 183.89682006835938, 184.0140380859375, 185.00711059570312, 185.015625, 185.0230255126953, 185.74888610839844, 185.8917999267578, 186.01026916503906, 190.23809814453125, 194.3291473388672, 196.01882934570312, 196.56982421875, 197.02694702148438, 197.05372619628906, 198.03005981445312, 198.83938598632812, 199.00628662109375, 199.0226593017578, 199.3289794921875, 200.6241455078125, 201.32528686523438, 201.99354553222656, 202.99331665039062, 204.01670837402344, 205.19374084472656, 207.44688415527344, 211.04278564453125, 213.02175903320312, 214.23602294921875, 215.87176513671875, 216.00904846191406, 216.24801635742188, 216.74819946289062, 217.01150512695312, 219.92457580566406, 219.93397521972656, 219.9644012451172, 225.0584259033203, 226.064208984375, 229.08717346191406, 229.641357421875, 230.0250244140625, 231.02696228027344, 233.17311096191406, 239.07427978515625, 240.07778930664062, 241.54995727539062, 244.04104614257812, 244.84312438964844, 245.8580322265625, 246.7135009765625, 249.53973388671875, 253.08995056152344, 254.85528564453125, 259.4731750488281, 260.7386474609375, 260.8730773925781, 261.83245849609375, 262.83087158203125, 267.1065673828125, 267.5323486328125, 275.2408752441406, 276.3402099609375, 279.90618896484375, 296.3558349609375, 300.83001708984375, 308.9840087890625, 309.15252685546875, 334.7726135253906, 339.1996154785156, 339.32177734375, 340.2031555175781, 341.2018737792969, 343.7140197753906, 350.1877746582031, 354.7918701171875, 360.5560607910156 ]
[ 0.00016878999304026365, 0.00015882999286986887, 0.00023879000218585134, 0.00029212000663392246, 0.00016277999384328723, 0.00010550000297371298, 0.0002654900017660111, 0.00016650000179652125, 0.00021005999587941915, 0.00018852000357583165, 0.00032439001370221376, 0.0002983800077345222, 0.0024284799583256245, 0.0001858100004028529, 0.00018810000619851053, 0.00021492000087164342, 0.0010283499723300338, 0.000608530011959374, 0.00027863000286743045, 0.00022858000011183321, 0.08241628110408783, 0.0001730700023472309, 0.000142250006319955, 0.00014288999955169857, 0.00022523000370711088, 0.002181620104238391, 0.0003056199930142611, 0.00021352000476326793, 0.0006002599839121103, 0.011047589592635632, 0.00022278999676927924, 0.0003917900030501187, 0.0003279699885752052, 0.0016948999837040901, 0.00022045000514481217, 0.0002854200138244778, 0.00033114998950622976, 0.00039279001066461205, 0.000251880002906546, 0.0003264700062572956, 0.00031403001048602164, 0.001003260025754571, 0.00023038999643176794, 0.00016327999765053391, 0.051899511367082596, 0.001995089929550886, 0.0045457701198756695, 0.00015377999807242304, 0.000751640007365495, 0.0001845700026024133, 0.0046847001649439335, 0.0002081300044665113, 0.000261520006461069, 0.00032387999817728996, 0.0002991899964399636, 0.0002447000006213784, 0.0002721800119616091, 0.00016618000518064946, 0.00011436000204412267, 0.0003495700075291097, 0.0002552699879743159, 0.0017068099696189165, 0.0007691499777138233, 0.01742739975452423, 0.00031313998624682426, 0.0002248899982078001, 0.10977911204099655, 0.0015854199882596731, 0.00017051999748218805, 0.00017872000171337277, 0.00016071999561972916, 0.03212742879986763, 0.0018814699724316597, 0.0061314101330935955, 0.00038044998655095696, 0.0038077998906373978, 0.00013097000191919506, 0.00026761001208797097, 0.00027719998615793884, 0.00016502999642398208, 0.013598790392279625, 0.0001843799982452765, 0.00016830000095069408, 0.00042413000483065844, 0.0007705700118094683, 0.00019593999604694545, 0.0034204800613224506, 0.00025765999453142285, 0.00028867999208159745, 0.00029401000938378274, 0.00011503999849082902, 0.00010481000208528712, 0.00020076999498996884, 0.0010516700567677617, 0.0004310299991630018, 0.0008655000128783286, 0.00011210000229766592, 0.06345672905445099, 0.0065715499222278595, 0.0012430599890649319, 0.15915736556053162, 0.0014105100417509675, 0.0006197299808263779, 0.003603910095989704, 0.0004350300005171448, 0.04403119906783104, 0.006128599867224693, 0.0008016999927349389, 0.003668690100312233, 0.005500449799001217, 0.00016666000010445714, 0.00032369999098591506, 0.00011646000348264351, 0.0007655699737370014, 0.0006383300060406327, 0.00032190000638365746, 0.0003136199957225472, 0.0002518199908081442, 0.00019387999782338738, 0.00023705000057816505, 0.0014999799896031618, 0.00022777999402023852, 0.0001588000013725832, 0.00019483000505715609, 0.0003123900096397847, 0.0038296000566333532, 0.01064353995025158, 0.0005312900175340474, 0.00009934999980032444, 0.0014702200423926115, 0.0023007800336927176, 0.002631339943036437, 0.00036828999873250723, 0.00010509999992791563, 0.00022759000421501696, 0.00023617999977432191, 0.0003197900077793747, 0.00015029999485705048, 0.002368809888139367, 0.00022339000133797526, 0.00012465000327210873, 0.040577251464128494, 0.04920940846204758, 0.0033841500990092754, 0.0002516699896659702, 0.0008631100063212216, 0.0002472400083206594, 0.0010830500395968556, 0.0007442400092259049, 0.0006334999925456941, 0.00022169000294525176, 0.00029597998945973814, 0.0003021300071850419, 0.0003028399951290339, 0.0001617399975657463, 0.0003359499969519675, 0.00029846999677829444, 0.0008496199734508991, 0.0001118200016207993, 0.0002129399945260957, 0.021755369380116463, 0.00034127000253647566, 0.00017424000543542206, 0.0006689499714411795, 0.0005865899729542434, 0.0003689900040626526, 0.00020670999947469682, 0.0002142000012099743, 0.0003959099994972348, 0.00016292999498546124, 0.00017188000492751598, 0.00035906999255530536, 0.025692420080304146, 0.00020300000323913991, 0.2916867136955261, 0.01580604910850525, 0.023077789694070816, 0.0008703100029379129, 0.0003839000128209591, 0.000364350009476766, 0.00046534999273717403, 0.001069159945473075, 0.00031251998734660447, 0.00026060998789034784, 0.0006871399818919599, 0.00881114974617958, 0.005039719864726067, 0.015489269979298115, 0.00012024000170640647, 0.13934026658535004, 0.009779060259461403, 0.00029287999495863914, 0.00019870999676641077, 0.00032471001031808555, 0.0005106300232000649, 0.02758226916193962, 0.0006329600000753999, 0.000198690002434887, 0.00037540000630542636, 0.0017813999438658357, 0.023293860256671906, 0.00020711000252049416, 0.0017850300064310431, 0.0019125400576740503, 1, 0.00018308000289835036, 0.00013826999929733574, 0.000325789995258674, 0.1229577586054802, 0.06744486838579178, 0.009331069886684418, 0.0008204400073736906, 0.0003558899916242808, 0.000962679972872138, 0.0016462299972772598, 0.0003796500095631927, 0.00032680999720469117, 0.0004984000115655363, 0.0002531500067561865, 0.18010464310646057, 0.00041542001417838037, 0.02111295983195305, 0.00034746999153867364, 0.008038749918341637, 0.011950080282986164, 0.00031713000498712063, 0.00016715000674594194, 0.00018955999985337257, 0.0011150699574500322, 0.00023484999837819487, 0.0004805699863936752, 0.00023936000070534647, 0.00011264999920967966, 0.011714859865605831, 0.002621930092573166, 0.00024033999943640083, 0.00017358000332023948, 0.014829609543085098, 0.0002338799968129024, 0.00011703000200213864, 0.0002349499991396442, 0.002744140103459358, 0.0019341299775987864, 0.0002876599901355803, 0.011844069696962833, 0.00017499999376013875, 0.0003438199928496033, 0.00018463000014889985, 0.009372459724545479, 0.000126219994854182, 0.00010332999954698607, 0.017017019912600517, 0.0007403800264000893, 0.0001849999971454963, 0.00010343000030843541, 0.00010944999667117372, 0.0002915399963967502, 0.0001670600031502545, 0.00018068999634124339, 0.004271859768778086, 0.00017513999773655087, 0.00020184999448247254, 0.00035953999031335115, 0.003258859971538186, 0.0005650499952025712, 0.0005526500171981752, 0.0023982198908925056, 0.00032702001044526696, 0.00026073999470099807, 0.00015604999498464167, 0.00021209000260569155, 0.000401939993025735, 0.000168760001542978, 0.00016142000094987452, 0.00011637999705271795, 0.0003664499963633716, 0.0385042205452919, 0.00020145000598859042, 0.016754960641264915, 0.00035032001323997974, 0.00029892000020481646, 0.0003162600041832775, 0.00031410998781211674, 0.00010928000119747594 ]
65HCD
ESI-QFT
false
COc1cc(C=CCO)ccc1OC1OC(CO)C(O)C(O)C1O
[M-H]-
Cinnamic acids and derivatives
392.179993
1
[ 261.0669860839844, 392.15399169921875, 393.14898681640625, 393.17401123046875, 399.2770080566406, 400.26800537109375, 400.2860107421875 ]
[ 0.02800000086426735, 1, 0.019999999552965164, 0.17100000381469727, 0.4620000123977661, 0.004999999888241291, 0.03700000047683716 ]
null
Orbitrap
false
COC(=O)C(NC(=O)CCn1cnc2cc(OC)c(OC)cc2c1=O)C(C)C
[M+H]+
Quinazoline alkaloids
218.080002
1
[ 160.0500030517578, 188.0469970703125, 189.05099487304688, 203.0709991455078, 204.072998046875, 218.09500122070312, 219.08999633789062, 219.1009979248047 ]
[ 0.007000000216066837, 1, 0.13899999856948853, 0.3089999854564667, 0.03700000047683716, 0.25, 0.00800000037997961, 0.01899999938905239 ]
20
QTOF
false
COc1ccc(OC)c2nc(C=O)ccc12
[M+H]+
Quinoline alkaloids
243.101578
1
[ 159.04400634765625, 173.05999755859375, 183.04400634765625, 187.03900146484375, 188.04200744628906, 197.0959930419922, 201.05499267578125, 202.05799865722656, 223.0749969482422, 225.09100341796875, 226.093994140625, 243.1020050048828, 244.10499572753906 ]
[ 0.06199999898672104, 0.014000000432133675, 0.054999999701976776, 1, 0.10300000011920929, 0.02199999988079071, 0.12399999797344208, 0.014000000432133675, 0.009999999776482582, 0.11900000274181366, 0.017000000923871994, 0.40400001406669617, 0.05700000002980232 ]
20 eV
LC-ESI-QTOF
false
C=C(C)C=Cc1c(O)c(O)c2ccccc2c1O
[M+H]+
Naphthoquinones
827.71344
-1
[ 41.00328826904297, 44.998199462890625, 59.013851165771484, 61.02949905395508, 67.0189437866211, 68.99819946289062, 71.01384735107422, 73.02950286865234, 75.04515075683594, 83.01384735107422, 97.02950286865234, 99.04515075683594, 101.06079864501953, 111.04515075683594, 113.06079864501953, 115.07644653320312, 123.117919921875, 125.06079864501953, 127.07644653320312, 139.07644653320312, 141.09210205078125, 141.1648712158203, 143.10775756835938, 145.12339782714844, 147.117919921875, 153.09210205078125, 155.10775756835938, 155.18052673339844, 157.10226440429688, 157.12339782714844, 161.13357543945312, 163.1492156982422, 169.12339782714844, 175.1128387451172, 181.1597900390625, 183.13905334472656, 183.17544555664062, 191.10775756835938, 193.12339782714844, 195.13905334472656, 197.15469360351562, 199.17034912109375, 201.18600463867188, 207.17544555664062, 209.15469360351562, 213.18600463867188, 221.15469360351562, 223.17034912109375, 225.18600463867188, 227.20164489746094, 235.2431182861328, 237.18600463867188, 239.16526794433594, 239.20164489746094, 241.18092346191406, 243.19656372070312, 243.21182250976562, 243.2329559326172, 245.21221923828125, 249.18600463867188, 251.20164489746094, 251.2744140625, 253.18092346191406, 253.21730041503906, 255.19656372070312, 257.21221923828125, 259.20672607421875, 259.2278747558594, 261.2223815917969, 263.238037109375, 265.2536926269531, 265.2900695800781, 269.17584228515625, 269.2850036621094, 271.17034912109375, 271.19146728515625, 273.1860046386719, 273.2071228027344, 275.20166015625, 275.2227783203125, 277.21728515625, 279.2329406738281, 281.24859619140625, 283.2642517089844, 285.2223815917969, 285.2799072265625, 287.238037109375, 291.26934814453125, 293.24859619140625, 293.2850036621094, 301.21728515625, 303.2329406738281, 305.24859619140625, 307.2642517089844, 309.2799072265625, 311.2955627441406, 315.21771240234375, 315.2329406738281, 319.2642517089844, 321.2435302734375, 323.2591552734375, 323.2955627441406, 335.2591552734375, 335.2955627441406, 337.2748107910156, 337.3111877441406, 339.32684326171875, 347.2955627441406, 349.2748107910156, 349.3111877441406, 351.29046630859375, 351.32684326171875, 353.3061218261719, 353.3424987792969, 355.32177734375, 363.29046630859375, 365.3061218261719, 367.32177734375, 369.3374328613281, 379.2853698730469, 381.301025390625, 383.3166809082031, 385.33233642578125, 423.3116149902344, 487.4156799316406, 499.3792724609375, 501.3949279785156, 503.41058349609375, 505.4262390136719, 507.44189453125, 509.45751953125, 511.4731750488281, 513.3949584960938, 515.4105834960938, 517.4262084960938, 519.44189453125, 521.45751953125, 523.4732055664062, 525.4888305664062, 529.3898315429688, 531.405517578125, 531.478271484375, 533.421142578125, 533.493896484375, 535.4368286132812, 537.4524536132812, 539.4680786132812, 541.4262084960938, 541.4837646484375, 543.44189453125, 545.45751953125, 547.4732055664062, 549.4888305664062, 551.5044555664062, 553.5201416015625, 555.5357666015625, 557.421142578125, 559.400390625, 559.4368286132812, 561.4160766601562, 561.4524536132812, 563.4317016601562, 563.4680786132812, 565.4473876953125, 565.4837646484375, 567.4630126953125, 567.4993896484375, 569.4786376953125, 569.5150756835938, 571.5307006835938, 573.4160766601562, 575.4317016601562, 577.4473876953125, 579.4630126953125, 581.4786376953125, 583.4943237304688, 587.4317016601562, 589.4473876953125, 591.4630126953125, 593.4786376953125, 595.4943237304688, 597.5099487304688, 597.5252075195312, 599.525634765625, 601.4473876953125, 603.4630126953125, 605.4786376953125, 607.4943237304688, 609.5099487304688, 611.5044555664062, 611.525634765625, 613.5201416015625, 613.541259765625, 615.4630126953125, 615.5357666015625, 617.4786376953125, 617.5514526367188, 619.4943237304688, 619.5670776367188, 621.5099487304688, 621.5827026367188, 623.525634765625, 625.5201416015625, 625.541259765625, 627.5357666015625, 629.5514526367188, 631.5670776367188, 633.5099487304688, 633.5827026367188, 635.525634765625, 635.598388671875, 641.5150756835938, 643.5307006835938, 645.5463256835938, 647.56201171875, 649.57763671875, 651.5933227539062, 659.525634765625, 671.525634765625, 673.541259765625, 675.556884765625, 677.5725708007812, 679.5881958007812, 685.541259765625, 687.556884765625, 689.5725708007812, 691.5881958007812, 693.6038818359375, 699.556884765625, 701.5725708007812, 703.5881958007812, 705.6038818359375, 707.6195068359375, 717.6038818359375, 755.6195068359375, 769.6351318359375, 771.6508178710938, 773.6664428710938, 783.6508178710938, 797.6664428710938, 799.68212890625, 809.7028198242188, 825.69775390625, 827.7134399414062 ]
[ 0.01041476335376501, 0.037273891270160675, 0.21018332242965698, 0.03928375616669655, 0.010475668124854565, 0.02996528334915638, 0.0409281924366951, 0.08295267820358276, 0.02685912698507309, 0.011328339576721191, 0.009988428093492985, 0.007430416066199541, 0.011145624332129955, 0.011023813858628273, 0.004811498802155256, 0.022352153435349464, 0.0967172160744667, 0.011571959592401981, 0.021682197228074074, 0.017479749396443367, 0.03599488362669945, 0.01589621789753437, 0.07765393704175949, 0.006760460324585438, 0.003654303029179573, 0.01540897786617279, 0.04994213953614235, 0.01967233046889305, 0.006699555553495884, 0.02704184129834175, 0.008039466105401516, 0.019367804750800133, 0.008892137557268143, 0.015774408355355263, 0.22888118028640747, 0.00925756711512804, 0.039710093289613724, 0.055910833179950714, 0.055910833179950714, 0.017784275114536285, 0.06985808908939362, 0.5102015733718872, 0.01821061037480831, 0.009379377588629723, 0.011084718629717827, 0.04982032999396324, 0.009805712848901749, 0.023631159216165543, 0.23320543766021729, 0.08234362304210663, 0.04470430687069893, 0.061818625777959824, 0.013399111106991768, 0.1321030557155609, 0.022961203008890152, 0.08459711074829102, 0.01285096537321806, 0.006455935072153807, 0.021560387685894966, 0.011876484379172325, 0.010049332864582539, 0.012972775846719742, 0.03806565701961517, 0.019611425697803497, 0.1268652230501175, 0.057737987488508224, 0.014860832132399082, 0.012790060602128506, 0.32973992824554443, 0.047079604119062424, 0.017297033220529556, 0.03167062625288963, 0.013886351138353348, 0.020585905760526657, 0.016322553157806396, 0.06912723183631897, 0.02143857814371586, 0.049576710909605026, 0.014129971154034138, 0.012729154899716377, 0.11413606256246567, 0.9046226739883423, 0.046775076538324356, 0.018393324688076973, 0.022839393466711044, 0.04945490136742592, 0.015774408355355263, 0.30221086740493774, 0.014069066382944584, 0.08100371807813644, 0.038735609501600266, 0.04951580613851547, 0.243072047829628, 0.2459345906972885, 0.8493818044662476, 0.013764540664851665, 0.007004080805927515, 0.021073147654533386, 0.011998294852674007, 0.013216395862400532, 0.04744503274559975, 0.0950118750333786, 0.01096290908753872, 0.16864608228206635, 0.011084718629717827, 0.06212314963340759, 0.02095133624970913, 0.07515683025121689, 0.010841098614037037, 0.18746574223041534, 0.020890431478619576, 0.05517997592687607, 0.023692063987255096, 0.020098665729165077, 0.019915951415896416, 0.015774408355355263, 0.2659723460674286, 0.07887203991413116, 0.01735793985426426, 0.00901394709944725, 0.07381691783666611, 0.05962604284286499, 0.012181010097265244, 0.008587611839175224, 0.017297033220529556, 0.05481454357504845, 0.07588768750429153, 0.11827760189771652, 0.12747426331043243, 0.0834399163722992, 0.06041780859231949, 0.040380045771598816, 0.018576040863990784, 0.03313234820961952, 0.06571654975414276, 0.06492478400468826, 0.05262196063995361, 0.026737317442893982, 0.050855714827775955, 0.022047627717256546, 0.020281381905078888, 0.02521469071507454, 0.04787136986851692, 0.018454229459166527, 0.033802300691604614, 0.03897923231124878, 0.014312686398625374, 0.03508130833506584, 0.009683902375400066, 0.04439977928996086, 0.08429259061813354, 0.08678969740867615, 0.15098361670970917, 0.015530787408351898, 0.02442292496562004, 0.0319751501083374, 0.035933978855609894, 0.010353858582675457, 0.03209695965051651, 0.015043547376990318, 0.060356903821229935, 0.012729154899716377, 0.06206224486231804, 0.008831231854856014, 0.43802911043167114, 0.007552226074039936, 0.031183384358882904, 0.00785675086081028, 0.013825446367263794, 0.022169437259435654, 0.013886351138353348, 0.03148791193962097, 0.02570193074643612, 0.023813873529434204, 0.011998294852674007, 0.02357025444507599, 0.017297033220529556, 0.035142213106155396, 0.062305863946676254, 0.013460015878081322, 0.02357025444507599, 0.00036543028545565903, 0.01930689997971058, 0.013947255909442902, 0.03648212552070618, 0.03569035977125168, 0.05548449978232384, 0.017114318907260895, 0.02277848869562149, 0.05091661959886551, 0.008404896594583988, 0.07363420724868774, 0.018393324688076973, 0.012972775846719742, 0.14032523334026337, 0.012911870144307613, 0.06468116492033005, 0.01717522367835045, 0.06041780859231949, 0.005359644535928965, 0.052317436784505844, 0.01096290908753872, 0.022900298237800598, 0.00712589081376791, 0.03471587970852852, 0.05499725788831711, 0.044460684061050415, 0.010475668124854565, 0.026737317442893982, 0.0261891707777977, 0.027102746069431305, 0.017966989427804947, 0.02503197453916073, 0.03788293898105621, 0.008587611839175224, 0.013399111106991768, 0.035446736961603165, 0.009440282359719276, 0.016139838844537735, 0.015043547376990318, 0.010353858582675457, 0.007552226074039936, 0.008831231854856014, 0.03806565701961517, 0.03532492741942406, 0.018393324688076973, 0.027772702276706696, 0.025762835517525673, 0.012546439655125141, 0.012972775846719742, 0.008648516610264778, 0.021255861967802048, 0.008343991823494434, 0.015165356919169426, 0.01090200338512659, 0.027407271787524223, 0.009074851870536804, 0.008343991823494434, 0.013277300633490086, 0.010353858582675457, 0.013947255909442902, 0.05457092449069023, 0.023143919184803963, 1 ]
10-20-40
cfm-predict 4
true
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCC
[M-H]-
Triacylglycerols
353.212219
-1
[ 39.02402114868164, 41.00328826904297, 43.01893997192383, 55.01893997192383, 59.013851165771484, 65.00328826904297, 65.0396728515625, 67.0189437866211, 69.03459167480469, 73.02950286865234, 83.01384735107422, 85.02950286865234, 91.0189437866211, 91.0553207397461, 95.08661651611328, 97.02950286865234, 105.07096862792969, 107.05023956298828, 109.02950286865234, 109.06588745117188, 111.04515075683594, 111.08154296875, 113.06079864501953, 113.0971908569336, 121.06588745117188, 121.1022720336914, 123.08154296875, 123.117919921875, 125.0971908569336, 127.11283874511719, 137.09718322753906, 139.1128387451172, 141.1284942626953, 159.04515075683594, 175.07644653320312, 177.09210205078125, 187.07644653320312, 189.09210205078125, 213.09210205078125, 215.10775756835938, 217.12339782714844, 225.09210205078125, 227.10775756835938, 229.12339782714844, 231.13905334472656, 233.15469360351562, 239.10775756835938, 239.14413452148438, 241.12339782714844, 241.1597900390625, 243.13905334472656, 243.17544555664062, 245.15469360351562, 245.1910858154297, 251.18052673339844, 255.17544555664062, 265.1597900390625, 267.1754455566406, 269.19110107421875, 277.1597900390625, 277.1961669921875, 279.1390380859375, 279.1754455566406, 281.1546936035156, 281.19110107421875, 283.17034912109375, 285.1860046386719, 291.1754455566406, 291.2118225097656, 293.1546936035156, 293.19110107421875, 295.17034912109375, 295.20672607421875, 297.1860046386719, 297.2223815917969, 299.20166015625, 307.17034912109375, 307.20672607421875, 309.1860046386719, 309.2223815917969, 311.20166015625, 317.19110107421875, 319.17034912109375, 321.1860046386719, 323.165283203125, 323.20166015625, 325.180908203125, 325.21728515625, 327.1965637207031, 333.1860046386719, 335.165283203125, 335.20166015625, 337.180908203125, 351.1965637207031, 353.21221923828125 ]
[ 0.03667200356721878, 0.07691676169633865, 0.0041887396946549416, 0.02480391040444374, 0.010225452482700348, 0.005995647050440311, 0.0011498500825837255, 0.01260728482156992, 0.003983409143984318, 0.0004927929257974029, 0.01330540794879198, 0.00020533037604764104, 0.004353004042059183, 0.005379655864089727, 0.008377479389309883, 0.014126730151474476, 0.016508562490344048, 0.0027514270041137934, 0.0050921933725476265, 0.007884686812758446, 0.008254281245172024, 0.027144676074385643, 0.004845797084271908, 0.007104430813342333, 0.0380682535469532, 0.012278756126761436, 0.03675413876771927, 0.005995647050440311, 0.009896923787891865, 0.0015194447478279471, 0.02874625287950039, 0.02771960012614727, 0.0037780788261443377, 0.014865919016301632, 0.01511231530457735, 0.002299700165167451, 0.010430783033370972, 0.01240195520222187, 0.02057410404086113, 0.0032852860167622566, 0.0036959468852728605, 0.011046774685382843, 0.035070426762104034, 0.014989117160439491, 0.004229805897921324, 0.004229805897921324, 0.006159911397844553, 0.012689417228102684, 0.006488440092653036, 0.009527329355478287, 0.0026692948304116726, 0.022791672497987747, 0.0023818323388695717, 0.04689745977520943, 0.027514269575476646, 0.018397601321339607, 0.037164799869060516, 0.027226807549595833, 0.01429099403321743, 0.005667118355631828, 0.018274404108524323, 0.008254281245172024, 0.034741900861263275, 0.07884686440229416, 0.010759311728179455, 0.019917046651244164, 0.0027514270041137934, 0.023120200261473656, 0.006118845194578171, 0.018110139295458794, 0.07001765817403793, 0.0788879320025444, 0.11822923272848129, 0.027350006625056267, 0.05268777534365654, 0.001108783995732665, 0.01798694021999836, 0.02127222716808319, 0.04151780158281326, 0.06373454630374908, 0.04940249025821686, 0.013716069050133228, 0.06562358886003494, 0.01946531981229782, 0.016631759703159332, 0.0765061005949974, 0.010143321007490158, 0.03675413876771927, 0.0012319822562858462, 0.07445279508829117, 0.012032359838485718, 0.2819596827030182, 0.08094123750925064, 0.44125497341156006, 1 ]
10-20-40
cfm-predict 4
true
CC12CCC3C(CCC4CC(O)CCC43C)C1=CC=C2C1=CC(=O)OC1
[M-H]-
Cardenolides
705.3703
-1
[ 59.012001037597656, 61.98699951171875, 71.01300048828125, 78.98500061035156, 80.96399688720703, 87.00800323486328, 87.04399871826172, 88.0469970703125, 92.927001953125, 94.92400360107422, 94.9800033569336, 101.05999755859375, 110.95700073242188, 110.9749984741211, 113.02300262451172, 116.97100067138672, 125.02300262451172, 126.9520034790039, 141.01600646972656, 143.03399658203125, 152.93899536132812, 154.93600463867188, 171.13800048828125, 172.14199829101562, 176.98300170898438, 212.9510040283203, 226.91200256347656, 260.864013671875 ]
[ 0.03200000151991844, 0.014000000432133675, 0.014000000432133675, 0.010999999940395355, 0.010999999940395355, 0.01899999938905239, 1, 0.035999998450279236, 0.02199999988079071, 0.01899999938905239, 0.07400000095367432, 0.03500000014901161, 0.013000000268220901, 0.012000000104308128, 0.017999999225139618, 0.020999999716877937, 0.010999999940395355, 0.07500000298023224, 0.020999999716877937, 0.009999999776482582, 0.023000000044703484, 0.009999999776482582, 0.14499999582767487, 0.013000000268220901, 0.017999999225139618, 0.010999999940395355, 0.012000000104308128, 0.009999999776482582 ]
35HCD
ESI-QFT
false
CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C
[M-H]-
null
609.197754
-1
[ 39.02402114868164, 41.00328826904297, 49.00836944580078, 55.01893997192383, 59.013851165771484, 61.02949905395508, 65.00328826904297, 67.0189437866211, 68.99819946289062, 69.03459167480469, 71.05023956298828, 72.99311828613281, 73.02950286865234, 75.04515075683594, 77.00328826904297, 80.99819946289062, 83.01384735107422, 85.02950286865234, 92.99819946289062, 95.01384735107422, 96.99311828613281, 97.02950286865234, 99.00877380371094, 101.06079864501953, 111.00877380371094, 113.02442169189453, 115.04006958007812, 117.05571746826172, 163.04006958007812, 165.05572509765625, 167.0713653564453, 169.08702087402344, 193.01425170898438, 195.0299072265625, 197.04554748535156, 209.04554748535156, 211.0612030029297, 213.07684326171875, 235.0612030029297, 237.07684326171875, 239.09249877929688, 241.108154296875, 259.09759521484375, 353.1030578613281, 369.0979919433594, 371.1136169433594, 373.1292724609375, 375.1449279785156, 377.16058349609375, 383.1500244140625, 385.1656494140625, 393.0979919433594, 395.1136169433594, 397.1292724609375, 399.1449279785156, 401.16058349609375, 403.1762390136719, 411.1449279785156, 413.16058349609375, 415.1762390136719, 425.16058349609375, 441.1191101074219, 443.171142578125, 447.1660461425781, 453.1554870605469, 455.171142578125, 459.1660461425781, 467.171142578125, 469.1867980957031, 471.1660461425781, 473.18170166015625, 479.171142578125, 483.1660461425781, 485.18170166015625, 487.1973571777344, 493.1504211425781, 495.1660461425781, 497.18170166015625, 499.1609802246094, 509.14532470703125, 511.1609802246094, 513.1766357421875, 515.1922607421875, 521.1817016601562, 527.1558837890625, 533.1453247070312, 535.1609497070312, 537.1402587890625, 537.1766357421875, 539.1558837890625, 539.1922607421875, 541.1715698242188, 547.1609497070312, 549.1766357421875, 551.1558837890625, 551.1922607421875, 553.1715698242188, 553.2079467773438, 555.1871948242188, 557.2028198242188, 559.1609497070312, 563.1558837890625, 565.1351318359375, 565.1715698242188, 567.1508178710938, 567.1871948242188, 569.1664428710938, 575.1558837890625, 577.1715698242188, 579.1508178710938, 579.1871948242188, 581.1664428710938, 581.2028198242188, 583.18212890625, 591.1871948242188, 593.1664428710938, 607.18212890625, 609.19775390625 ]
[ 0.012517040595412254, 0.23379601538181305, 0.4160366952419281, 0.010224315337836742, 0.783616304397583, 0.004213657230138779, 0.15361259877681732, 1, 0.0009294832125306129, 0.005700830370187759, 0.009666625410318375, 0.022803321480751038, 0.0019209319725632668, 0.00012393109500408173, 0.0019828975200653076, 0.02862808294594288, 0.054591648280620575, 0.04504895210266113, 0.07163216918706894, 0.15243524312973022, 0.009604659862816334, 0.061036065220832825, 0.005824761465191841, 0.009542694315314293, 0.17393729090690613, 0.003098277375102043, 0.0008675176650285721, 0.04480108991265297, 0.00006196554750204086, 0.00012393109500408173, 0.0001858966425061226, 0.006010658107697964, 0.003160242922604084, 0.0011773454025387764, 0.006940141320228577, 0.00012393109500408173, 0.007621762342751026, 0.003532036207616329, 0.0037798983976244926, 0.006196554750204086, 0.009914487600326538, 0.009418763220310211, 0.00024786219000816345, 0.01586318016052246, 0.004213657230138779, 0.034204982221126556, 0.0038418639451265335, 0.005329037085175514, 0.0029123807325959206, 0.01078200526535511, 0.019209319725632668, 0.0032841740176081657, 0.00024786219000816345, 0.007993555627763271, 0.014747800305485725, 0.0026025529950857162, 0.009914487600326538, 0.011029867455363274, 0.04579253867268562, 0.012083281762897968, 0.017784111201763153, 0.004895278252661228, 0.0037179328501224518, 0.0024166563525795937, 0.011649522930383682, 0.06537365168333054, 0.002664518542587757, 0.0024786219000816345, 0.01295079942792654, 0.06475399434566498, 0.05719419941306114, 0.0024786219000816345, 0.0026025529950857162, 0.009728590957820415, 0.006072623655200005, 0.011649522930383682, 0.022865286096930504, 0.09871111810207367, 0.012826868332922459, 0.00216879416257143, 0.0018589664250612259, 0.014623869210481644, 0.16427066922187805, 0.01933325082063675, 0.0007435865700244904, 0.004895278252661228, 0.021006319671869278, 0.0037798983976244926, 0.1019333228468895, 0.007993555627763271, 0.007126037962734699, 0.013818317092955112, 0.006754244677722454, 0.011029867455363274, 0.0703308954834938, 0.002354690805077553, 0.07095055282115936, 0.007497831247746944, 0.08743339031934738, 0.01964307762682438, 0.00006196554750204086, 0.03284173831343651, 0.008737142197787762, 0.034514810889959335, 0.02261742390692234, 0.23299045860767365, 0.020758457481861115, 0.047651506960392, 0.023918701335787773, 0.0024166563525795937, 0.06413434445858002, 0.061469823122024536, 0.1386788934469223, 0.121080681681633, 0.24042631685733795, 0.02125418186187744, 0.011091833002865314, 0.9164084792137146 ]
10-20-40
cfm-predict 4
true
CC(=O)OC1C(OC(=O)c2ccco2)CC(C)C23OC(C)(C)C(CC(OC(=O)c4ccco4)C12C)C3OC(=O)c1ccco1
[M-H]-
Agarofuran sesquiterpenoids
355.082336
-1
[ 41.00328826904297, 55.01893997192383, 57.03459167480469, 65.00328826904297, 73.02950286865234, 75.04515075683594, 83.01384735107422, 85.02950286865234, 91.0189437866211, 97.02950286865234, 99.00877380371094, 99.04515075683594, 113.02442169189453, 115.04006958007812, 121.02950286865234, 129.05572509765625, 135.00877380371094, 149.0244140625, 151.04006958007812, 175.04006958007812, 177.0193328857422, 179.0713653564453, 185.0244140625, 187.04006958007812, 197.0244140625, 199.04006958007812, 201.0193328857422, 201.05572509765625, 203.03497314453125, 211.04006958007812, 213.05572509765625, 215.0713653564453, 217.05062866210938, 225.05572509765625, 227.03497314453125, 229.05062866210938, 241.05062866210938, 243.0299072265625, 243.0662841796875, 251.03497314453125, 253.05062866210938, 255.0662841796875, 257.0455627441406, 259.0611877441406, 267.0299072265625, 267.0662841796875, 269.0819396972656, 281.0455627441406, 283.0611877441406, 285.04046630859375, 285.07684326171875, 293.0455627441406, 295.0611877441406, 297.07684326171875, 299.0561218261719, 301.0717468261719, 307.0611877441406, 309.04046630859375, 309.07684326171875, 311.0561218261719, 313.0717468261719, 323.0561218261719, 325.0717468261719, 327.08740234375, 355.08233642578125 ]
[ 0.0031158810015767813, 0.18715070188045502, 0.018299618735909462, 0.010831396095454693, 0.001632128143683076, 0.0009891686495393515, 0.067461296916008, 0.009001433849334717, 0.006083386950194836, 0.0021267125848680735, 0.07389089465141296, 0.0007913348963484168, 0.00168158661108464, 0.00168158661108464, 0.011029229499399662, 0.00024729216238483787, 0.01261189952492714, 0.034472525119781494, 0.004698550794273615, 0.006973638664931059, 0.05222810059785843, 0.01365052629262209, 0.011968940496444702, 0.006132845301181078, 0.08215045183897018, 0.07473168522119522, 0.014095652848482132, 0.0021267125848680735, 0.01681586541235447, 0.1728077530860901, 0.07938078045845032, 0.0006429596105590463, 0.0077649736776947975, 0.005588802509009838, 0.37766456604003906, 0.020080123096704483, 0.2382907122373581, 0.013897818513214588, 0.011919481679797173, 0.16163015365600586, 0.22424452006816864, 0.06370245665311813, 0.03288985788822174, 0.0066274297423660755, 0.11894752830266953, 0.26158562302589417, 0.02893318235874176, 0.09095405042171478, 0.0825955793261528, 0.013798901811242104, 0.027597803622484207, 0.3231119215488434, 0.1529749184846878, 0.11815618723630905, 0.03565952926874161, 0.0017805034294724464, 0.008853059262037277, 0.5165932774543762, 0.02072308212518692, 0.15391463041305542, 0.0063306791707873344, 0.2143033742904663, 0.1070280447602272, 0.03368119150400162, 1 ]
10-20-40
cfm-predict 4
true
COC(=O)c1c(OC)cc2c(c1C)C(=O)c1c(O)cc(OC)cc1C2=O
[M-H]-
Anthraquinones and anthrones
623.101013
1
[ 55.01841735839844, 55.054908752441406, 55.387760162353516, 57.03413391113281, 57.070560455322266, 58.073787689208984, 58.81480407714844, 59.0498161315918, 67.05476379394531, 69.0340576171875, 69.07035827636719, 70.06555938720703, 71.04972839355469, 71.08610534667969, 71.69530487060547, 72.05304718017578, 73.02891540527344, 73.0653305053711, 75.04451751708984, 79.02174377441406, 80.05480194091797, 81.0702896118164, 83.04965209960938, 83.08586120605469, 83.50277709960938, 84.05296325683594, 85.02889251708984, 85.0320053100586, 85.06510925292969, 85.10159301757812, 86.03215789794922, 86.09661102294922, 87.04447174072266, 88.0477294921875, 89.06011962890625, 89.32823944091797, 90.0633773803711, 90.2531967163086, 93.07015228271484, 95.04937744140625, 95.08565521240234, 97.02862548828125, 97.1012954711914, 99.04432678222656, 99.11669158935547, 101.0599594116211, 102.06752014160156, 103.03914642333984, 103.07562255859375, 107.07022094726562, 107.08547973632812, 109.0287857055664, 109.1011734008789, 111.04421997070312, 111.11681365966797, 112.04742431640625, 112.12175750732422, 113.05968475341797, 113.13236999511719, 115.03913116455078, 115.08674621582031, 116.07056427001953, 117.0908203125, 121.06474304199219, 121.10082244873047, 123.04405975341797, 123.08004760742188, 123.1165542602539, 124.08032989501953, 125.13216400146484, 126.16566467285156, 127.03874969482422, 129.0545196533203, 129.3377227783203, 130.05780029296875, 130.6675262451172, 131.03355407714844, 131.07015991210938, 133.0857391357422, 133.09097290039062, 134.0890655517578, 135.1165008544922, 138.783447265625, 139.0751953125, 140.7681427001953, 141.0179443359375, 141.1636962890625, 143.03359985351562, 145.0492401123047, 146.0931396484375, 147.06495666503906, 147.1009063720703, 149.0958709716797, 149.5498046875, 151.03636169433594, 152.03961181640625, 153.0179901123047, 153.0281219482422, 154.02122497558594, 154.03170776367188, 155.02212524414062, 155.0983428955078, 156.07574462890625, 156.172119140625, 157.0492401123047, 159.0284881591797, 161.9058837890625, 163.8836669921875, 164.103271484375, 165.0531005859375, 165.09036254882812, 166.0940399169922, 167.03341674804688, 169.04689025878906, 171.02841186523438, 171.14866638183594, 173.04397583007812, 174.9999237060547, 175.0961151123047, 176.0032958984375, 176.09117126464844, 177.11187744140625, 178.1150665283203, 181.0128631591797, 181.04998779296875, 183.82383728027344, 184.07286071777344, 187.0596923828125, 188.61631774902344, 191.1060028076172, 193.01039123535156, 195.0286102294922, 195.0644989013672, 195.12200927734375, 199.12408447265625, 199.62644958496094, 201.0544891357422, 201.10153198242188, 201.1111297607422, 207.02835083007812, 208.03224182128906, 209.1165008544922, 211.1319580078125, 217.71461486816406, 219.0647735595703, 219.12158203125, 220.06817626953125, 220.25729370117188, 221.04409790039062, 221.13739013671875, 222.14102172851562, 223.02359008789062, 226.98605346679688, 227.19947814941406, 228.2034454345703, 233.18899536132812, 234.1928253173828, 235.05984497070312, 237.0389862060547, 239.14834594726562, 240.65516662597656, 241.15371704101562, 242.00482177734375, 243.08596801757812, 244.03802490234375, 245.0445556640625, 248.88177490234375, 251.055419921875, 256.01171875, 257.07965087890625, 259.020751953125, 259.2049255371094, 263.05438232421875, 264.058349609375, 265.00177001953125, 274.1064758300781, 277.2154846191406, 278.218994140625, 279.2215270996094, 281.06500244140625, 282.068359375, 283.06964111328125, 283.1731872558594, 283.2623596191406, 286.1065673828125, 287.0544738769531, 294.1733093261719, 295.0197448730469, 297.085205078125, 299.056884765625, 299.0751953125, 300.0789794921875, 301.9562683105469, 302.3905944824219, 303.0483703613281, 304.0719909667969, 304.1048278808594, 305.03631591796875, 305.05438232421875, 306.057861328125, 309.03692626953125, 309.2780456542969, 310.2816467285156, 311.0083923339844, 311.29248046875, 313.16326904296875, 315.0490417480469, 317.0650634765625, 321.0572814941406, 321.11962890625, 322.06072998046875, 322.2452697753906, 323.015625, 323.0627136230469, 323.1943664550781, 323.6958923339844, 324.023193359375, 324.1972961425781, 325.03118896484375, 326.0345153808594, 327.0361022949219, 327.2003173828125, 337.022705078125, 337.0523681640625, 338.7502136230469, 338.9812316894531, 339.06829833984375, 340.9756774902344, 340.9984130859375, 342.0012512207031, 343.0115051269531, 343.0422668457031, 344.9916076660156, 349.28289794921875, 350.0312194824219, 351.2987976074219, 355.0318603515625, 356.96905517578125, 357.97711181640625, 358.9838562011719, 359.00738525390625, 360.0105285644531, 361.0211181640625, 361.0437927246094, 362.0252380371094, 363.0008850097656, 367.29376220703125, 369.30859375, 374.9790344238281, 375.9861755371094, 376.9934387207031, 377.01727294921875, 377.9969177246094, 378.0205383300781, 378.9940185546875, 379.0224914550781, 380.0245361328125, 380.5105285644531, 381.0098876953125, 381.06195068359375, 382.0137023925781, 385.9710388183594, 387.0561218261719, 388.02728271484375, 388.91107177734375, 388.9591064453125, 388.9908752441406, 389.1800231933594, 389.9642333984375, 391.0328063964844, 392.0364074707031, 392.98919677734375, 394.9978332519531, 395.0277099609375, 395.20458984375, 396.0316162109375, 397.03265380859375, 397.99249267578125, 399.0210876464844, 399.054443359375, 399.0714111328125, 399.9866943359375, 400.03179931640625, 400.9929504394531, 403.9822998046875, 407.035888671875, 407.1891784667969, 409.0434875488281, 409.126953125, 410.97808837890625, 411.98614501953125, 412.9942321777344, 413.2056884765625, 413.9999084472656, 415.0056457519531, 415.0330810546875, 415.9818115234375, 416.9890441894531, 417.99798583984375, 418.9853515625, 419.85260009765625, 420.01397705078125, 423.6455078125, 424.9933166503906, 426.0013732910156, 427.0080871582031, 427.0517272949219, 427.0882263183594, 428.9881896972656, 431.0031433105469, 431.02874755859375, 431.2429504394531, 431.97802734375, 432.0113525390625, 432.26861572265625, 432.92889404296875, 433.0432434082031, 433.97381591796875, 434.0492248535156, 434.9792785644531, 435.0024719238281, 435.0649108886719, 435.9895935058594, 436.99261474609375, 437.021728515625, 438.0244445800781, 438.15618896484375, 439.00958251953125, 439.1026611328125, 440.9893493652344, 441.9973449707031, 443.002197265625, 445.0430603027344, 447.3460388183594, 448.3490905761719, 448.99407958984375, 449.11859130859375, 450.1207275390625, 451.0330505371094, 451.9849548339844, 452.0363464355469, 452.99078369140625, 453.0696716308594, 454.0697937011719, 455.0633544921875, 456.0110168457031, 456.16168212890625, 457.96295166015625, 458.2497253417969, 458.9982604980469, 459.25030517578125, 464.8497009277344, 466.00360107421875, 467.0053405761719, 467.1292419433594, 467.1951599121094, 468.00921630859375, 469.0080871582031, 469.0426940917969, 469.1577453613281, 470.047119140625, 470.15826416015625, 471.048828125, 471.0804748535156, 473.0368957519531, 474.0411682128906, 474.3999328613281, 475.5166015625, 476.0208740234375, 477.0299072265625, 478.0327453613281, 479.0295104980469, 482.8583984375, 484.0060729980469, 485.01580810546875, 486.01983642578125, 486.3061828613281, 486.82379150390625, 487.02142333984375, 487.05413818359375, 487.1029968261719, 487.1835632324219, 488.0575866699219, 489.0594177246094, 491.0480651855469, 492.2846984863281, 493.0072937011719, 494.0095520019531, 495.0423889160156, 496.04412841796875, 497.0000305175781, 497.0396423339844, 500.08599853515625, 503.02459716796875, 505.06439208984375, 507.9747314453125, 509.05596923828125, 510.0099182128906, 510.05859375, 511.0176086425781, 512.020751953125, 513.0199584960938, 513.0560302734375, 514.0543212890625, 514.5089721679688, 515.0106811523438, 515.0510864257812, 518.095458984375, 520.4794921875, 524.9906616210938, 525.03271484375, 526.036865234375, 527.0377197265625, 528.0200805664062, 529.02685546875, 530.0309448242188, 531.0306396484375, 531.0641479492188, 532.0646362304688, 533.0208740234375, 543.0438842773438, 544.0469360351562, 545.0411987304688, 546.043212890625, 546.1434326171875, 546.480224609375, 547.03857421875, 548.0418090820312, 551.145263671875, 552.14892578125, 553.0277709960938, 554.0313110351562, 555.0367431640625, 561.0515747070312, 562.2559814453125, 563.0505981445312, 563.2633666992188, 564.1567993164062, 564.2672119140625, 565.1580810546875, 565.2434692382812, 565.9117431640625, 566.1569213867188, 567.0433349609375, 571.0385131835938, 572.0407104492188, 573.0436401367188, 576.269287109375, 577.0277099609375, 577.2730102539062, 578.0319213867188, 579.0419311523438, 579.25732421875, 580.0475463867188, 580.2621459960938, 582.2723999023438, 588.1497802734375, 589.195556640625, 590.1975708007812, 591.2094116210938, 591.257568359375, 592.2147827148438, 592.2596435546875, 593.2320556640625, 593.2781372070312, 595.0380859375, 595.9241943359375, 596.0430297851562, 597.0460205078125, 603.0431518554688, 604.0441284179688, 604.4094848632812, 608.2511596679688, 616.3212890625, 621.0538330078125, 621.1759643554688, 621.2623291015625, 621.308837890625, 621.4091796875, 622.0597534179688, 622.16943359375, 622.2655639648438, 622.314453125, 622.41357421875, 622.5132446289062, 623.0996704101562, 623.1676635742188, 623.2306518554688, 623.2806396484375, 623.378173828125, 623.5209350585938, 624.1031494140625, 624.1755981445312, 624.2359619140625, 624.283203125, 624.3767700195312, 624.5361938476562, 625.1057739257812, 625.1740112304688, 625.2520751953125, 625.2999877929688, 625.390869140625, 639.0643920898438, 640.0680541992188, 641.0724487304688, 642.0300903320312, 642.0753784179688, 643.0382080078125, 644.0413818359375, 645.04443359375, 646.0444946289062, 647.0289916992188 ]
[ 0.00020248000510036945, 0.020781010389328003, 0.0001797599979909137, 0.018438510596752167, 0.0224879402667284, 0.001088739954866469, 0.00018854999507311732, 0.010975100100040436, 0.0008675699937157333, 0.0037672999314963818, 0.0008573600207455456, 0.004354639910161495, 0.18981625139713287, 0.010552089661359787, 0.00017580999701749533, 0.005323340184986591, 0.002877600025385618, 0.007423770148307085, 0.0050892299041152, 0.032680511474609375, 0.0010038500186055899, 0.0035769299138337374, 0.29286423325538635, 0.0017981099663302302, 0.00018591000116430223, 0.024053020402789116, 0.3158467710018158, 0.0008842999814078212, 0.0003798200050368905, 0.006858049891889095, 0.014513320289552212, 0.0003231999871786684, 0.04677442088723183, 0.0006991099799051881, 0.13538053631782532, 0.0001784799969755113, 0.008196430280804634, 0.00019385000632610172, 0.00029363000066950917, 0.00048191999667324126, 0.0015960100572556257, 0.0009544300264678895, 0.002359170001000166, 0.002271299948915839, 0.00036932999501004815, 0.0034706799779087305, 0.0022495000157505274, 0.00854726042598486, 0.01214412972331047, 0.002917629899457097, 0.00023592000070493668, 0.0003413200029172003, 0.0008177600102499127, 0.07639919966459274, 0.0012559399474412203, 0.002941689919680357, 0.00018785000429488719, 0.0024646699894219637, 0.00028531000134535134, 0.031817059963941574, 0.014209870249032974, 0.0005402400274761021, 0.00604964978992939, 0.0022640901152044535, 0.000702320015989244, 0.0009495500125922263, 0.00017980999837163836, 0.0008701100014150143, 0.0014669999945908785, 0.00020957000378984958, 0.00018300999363418669, 0.004359019920229912, 0.22689396142959595, 0.0002866300055757165, 0.01764743961393833, 0.0001996000064536929, 0.001570609980262816, 0.014379490166902542, 0.11694087833166122, 0.0005448100273497403, 0.011761619709432125, 0.00024940998991951346, 0.00022872000408824533, 0.0001923300005728379, 0.0001847300009103492, 0.0010663099819794297, 0.00018205000378657132, 0.004927949979901314, 0.012725329957902431, 0.0004173399938736111, 0.007746110204607248, 0.003871859982609749, 0.0003522800107020885, 0.00017718000162858516, 0.16081179678440094, 0.007108460180461407, 1, 0.0005004800041206181, 0.1241229698061943, 0.0001772499963408336, 0.021720169112086296, 0.002026089932769537, 0.0003016800037585199, 0.0001832999987527728, 0.01581008918583393, 0.0005483899731189013, 0.00018663999799173325, 0.00018354000349063426, 0.0003013400128111243, 0.00031396999838761985, 0.004868439864367247, 0.0009209500276483595, 0.0005286199739202857, 0.015804259106516838, 0.005118620116263628, 0.0003843999875243753, 0.0016356500564143062, 0.13222546875476837, 0.009254599921405315, 0.006009500008076429, 0.00018606999947223812, 0.040133241564035416, 0.0031749301124364138, 0.0038051700685173273, 0.00018047000048682094, 0.00018223999359179288, 0.000540749984793365, 0.0011219399748370051, 0.00017549999756738544, 0.0005793200107291341, 0.020511990413069725, 0.00031020998721942306, 0.0014932400081306696, 0.00028708999161608517, 0.0007562700193375349, 0.00018159000319428742, 0.0011072299676015973, 0.00019377999706193805, 0.0003165199887007475, 0.03202911838889122, 0.0007194500067271292, 0.0022533200681209564, 0.00022756999533157796, 0.00020059999951627105, 0.020716259256005287, 0.0013309300411492586, 0.000375000003259629, 0.00025906000519171357, 0.005065809935331345, 0.004945389926433563, 0.0001781799946911633, 0.0010954199824482203, 0.003149670083075762, 0.002280500018969178, 0.00027894999948330224, 0.002984069986268878, 0.0016546000260859728, 0.001361889997497201, 0.0032674900721758604, 0.0011890999739989638, 0.002901569940149784, 0.003064699936658144, 0.00018061000446323305, 0.0001853300054790452, 0.00017800000205170363, 0.0006880799774080515, 0.00018771000031847507, 0.00019412999972701073, 0.0001985200069611892, 0.0014216200215741992, 0.011886890046298504, 0.0004246500029694289, 0.010972860269248486, 0.0003720399981830269, 0.00017816000035963953, 0.0035454800818115473, 0.011237580329179764, 0.013408809900283813, 0.0001800500031094998, 0.06470774114131927, 0.007811250165104866, 0.00019722999422810972, 0.0015131300315260887, 0.0006952499970793724, 0.00022497000463772565, 0.007919509895145893, 0.000680800003465265, 0.00021306000417098403, 0.00018956999701913446, 0.005003840196877718, 0.045002829283475876, 0.007613080088049173, 0.0002119699929608032, 0.00018226999964099377, 0.5793126821517944, 0.00019443999917712063, 0.0042931498028337955, 0.00022946999524720013, 0.025050219148397446, 0.0007896599709056318, 0.0015138699673116207, 0.05383250117301941, 0.008852260187268257, 0.00018641000497154891, 0.0038998499512672424, 0.002064500004053116, 0.0044803498312830925, 0.000812100013718009, 0.8521929383277893, 0.00045242998749017715, 0.11595135182142258, 0.0011581600410863757, 0.009409880265593529, 0.009188010357320309, 0.018479259684681892, 0.006605510134249926, 0.020161069929599762, 0.0012022299924865365, 0.47228801250457764, 0.07293926179409027, 0.002790289930999279, 0.000694180023856461, 0.0014800200005993247, 0.006657190155237913, 0.000178829999640584, 0.00019110999710392207, 0.0018540800083428621, 0.001066260039806366, 0.022162839770317078, 0.0039835101924836636, 0.00020094000501558185, 0.004229269921779633, 0.0005483499844558537, 0.0032992400228977203, 0.0001883100048871711, 0.0006359100225381553, 0.00039247999666258693, 0.0018077599816024303, 0.0006312199984677136, 0.008428029716014862, 0.01617773063480854, 0.0035974099300801754, 0.016167910769581795, 0.001361000002361834, 0.000842139997985214, 0.0002323299995623529, 0.001750500057823956, 0.0007770700030960143, 0.015352220274508, 0.024224869906902313, 0.006174230016767979, 0.17973214387893677, 0.0002656400029081851, 0.061122968792915344, 0.00017766999371815473, 0.017748519778251648, 0.0004223999858368188, 0.00020804000087082386, 0.01921801082789898, 0.000357810000423342, 0.000877259997650981, 0.0021634900476783514, 0.0004705099854618311, 0.00019010000687558204, 0.00033402000553905964, 0.000411170010920614, 0.00018104999617207795, 0.013186450116336346, 0.00018072999955620617, 0.0050658900290727615, 0.00047657001414336264, 0.009379169903695583, 0.0006169399712234735, 0.06537698954343796, 0.00017783000657800585, 0.021251730620861053, 0.003845429979264736, 0.00036370998714119196, 0.004285209812223911, 0.00019968999549746513, 0.0007851700065657496, 0.04536090046167374, 0.00018507000640965998, 0.018988240510225296, 0.00017881000530906022, 0.00018402999558020383, 0.0017783499788492918, 0.0009662400116212666, 0.00017827999545261264, 0.0008941399864852428, 0.0007950200233608484, 0.015810929238796234, 0.001155870035290718, 0.0024494200479239225, 0.00019751000218093395, 0.0054024201817810535, 0.0018377399537712336, 0.01805637963116169, 0.015032229945063591, 0.005668490193784237, 0.00020064000273123384, 0.00021348999871406704, 0.0001801799953682348, 0.002781529910862446, 0.002609519986435771, 0.0026027499698102474, 0.0004961200174875557, 0.00021201999334152788, 0.0006857499829493463, 0.0006553499842993915, 0.00022455000726040453, 0.00018418999388813972, 0.0005749400006607175, 0.00021971999376546592, 0.0006028700154274702, 0.000185349999810569, 0.01101985014975071, 0.00571798998862505, 0.00034808999043889344, 0.008651670068502426, 0.006279319990426302, 0.00223533995449543, 0.05591747909784317, 0.01099374983459711, 0.0036490201018750668, 0.00100962002761662, 0.00018096000712830573, 0.0009458599961362779, 0.00019082000653725117, 0.007695289794355631, 0.010787880048155785, 0.001119459979236126, 0.0015719099901616573, 0.01117898989468813, 0.0006921300082467496, 0.00046693001058883965, 0.011065970174968243, 0.0018665200332179666, 0.010752839967608452, 0.00655794981867075, 0.003836819902062416, 0.0016909700352698565, 0.012601260095834732, 0.0015212999423965812, 0.00019485999655444175, 0.00020624000171665102, 0.0004208899918012321, 0.00020121999841649085, 0.011127009987831116, 0.0009497900027781725, 0.0004306900082156062, 0.000891540024895221, 0.0003591999993659556, 0.03420986980199814, 0.0030565999913960695, 0.0001777300058165565, 0.0062712798826396465, 0.0006101100007072091, 0.037546999752521515, 0.0006726700230501592, 0.014990690164268017, 0.0006255600019358099, 0.004091740120202303, 0.002061899984255433, 0.0021212799474596977, 0.00021224000374786556, 0.0002017700026044622, 0.00018492000526748598, 0.0003571799898054451, 0.08794055879116058, 0.029580820351839066, 0.010440110228955746, 0.00019640999380499125, 0.0002495200023986399, 0.019106920808553696, 0.0015273799654096365, 0.00018217999604530632, 0.0038791398983448744, 0.0004200899857096374, 0.03912502899765968, 0.008077939972281456, 0.00023242000315804034, 0.013935309834778309, 0.003054630011320114, 0.0018523699836805463, 0.000405230006435886, 0.07856891304254532, 0.03435463085770607, 0.03954204171895981, 0.014243329875171185, 0.006295579951256514, 0.0033979599829763174, 0.002506999997422099, 0.00019705000158865005, 0.001963079907000065, 0.0001960399968083948, 0.0018376200459897518, 0.0006217799964360893, 0.0003688200085889548, 0.08435437828302383, 0.038667820394039154, 0.008555210195481777, 0.011763989925384521, 0.0037541300989687443, 0.0002216199936810881, 0.007838469929993153, 0.00047543999971821904, 0.00045573999523185194, 0.00019440999312791973, 0.00017580999701749533, 0.022924719378352165, 0.010340170003473759, 0.0020994299557060003, 0.0016862900229170918, 0.029107870534062386, 0.009908120147883892, 0.0003772699856199324, 0.004133210051804781, 0.00023161999706644565, 0.001453820033930242, 0.01776096038520336, 0.009240119718015194, 0.010062729939818382, 0.0002087500033667311, 0.0006749100284650922, 0.00024739999207668006, 0.008956870064139366, 0.00021665000531356782, 0.002657199976965785, 0.0001980700035346672, 0.0061110397800803185, 0.0013066800311207771, 0.0006445599719882011, 0.0038325900677591562, 0.011201850138604641, 0.0013983299722895026, 0.02580741047859192, 0.007403559982776642, 0.0075766099616885185, 0.00162643997464329, 0.00020838000637013465, 0.00025260000256821513, 0.0003675699990708381, 0.00047244998859241605, 0.010301750153303146, 0.0019954799208790064, 0.001067760051228106, 0.0010486500104889274, 0.00570722995325923, 0.0004545199917629361, 0.0013590699527412653, 0.0026247999630868435, 0.0012676300248131156, 0.00021034000383224338, 0.00021029000345151871, 0.0005949999904260039, 0.00020121999841649085, 0.0009333000052720308, 0.000671830028295517, 0.001121919951401651, 0.00026167999021708965, 0.0004890999989584088, 0.0007099800277501345, 0.0005008800071664155, 0.00024383999698329717, 0.007139579858630896, 0.00017713999841362238, 0.0012705900007858872, 0.001342609990388155, 0.0032853400334715843, 0.00017826999828685075, 0.0007738699787296355, 0.00019669999892357737, 0.00017593000666238368, 0.008995190262794495, 0.004832630045711994, 0.004366150125861168, 0.002094940049573779, 0.017400629818439484, 0.0010778700234368443, 0.003375429892912507, 0.0037253699265420437, 0.00024090999795589596, 0.005869729910045862, 0.0023984999861568213, 0.1582784503698349, 0.049230240285396576, 0.026003610342741013, 0.1030878871679306, 0.00552396010607481, 0.004282210022211075, 0.04766865074634552, 0.043196070939302444, 0.006212360225617886, 0.03909594938158989, 0.0006797100068069994, 0.0003601000062189996, 0.0062917498871684074, 0.019020309671759605, 0.01963525079190731, 0.02771124057471752, 0.009854409843683243, 0.05192787945270538, 0.021485500037670135, 0.007922429591417313, 0.00022976000036578625, 0.0006465499754995108, 0.13405729830265045, 0.0503997802734375, 0.016505710780620575, 0.00173249002546072, 0.0013632200425490737 ]
null
ESI-QFT
false
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O
[M+Na]+
Flavonols
149.097183
-1
[ 39.02402114868164, 41.039669036865234, 43.055320739746094, 49.00836944580078, 51.02402114868164, 53.00328826904297, 53.039669036865234, 55.01893997192383, 55.055320739746094, 57.03459167480469, 57.07096862792969, 63.02402114868164, 65.00328826904297, 65.0396728515625, 67.0189437866211, 67.0553207397461, 69.03459167480469, 69.07096862792969, 71.08661651611328, 75.02401733398438, 77.0396728515625, 79.0189437866211, 79.0553207397461, 81.03459167480469, 81.07096862792969, 83.05023956298828, 83.08661651611328, 89.0396728515625, 91.0189437866211, 91.0553207397461, 93.03459167480469, 93.07096862792969, 95.08661651611328, 97.1022720336914, 101.0396728515625, 103.0553207397461, 105.03459167480469, 105.07096862792969, 107.05023956298828, 107.08661651611328, 109.06588745117188, 115.0553207397461, 117.03459167480469, 117.07096862792969, 119.05023956298828, 119.08661651611328, 121.06588745117188, 121.1022720336914, 123.08154296875, 131.0502471923828, 131.0866241455078, 133.06588745117188, 147.08154296875, 149.09718322753906 ]
[ 0.01953916996717453, 0.009907834231853485, 0.02115207351744175, 0.10230414569377899, 0.12354838848114014, 0.05539170652627945, 0.34350231289863586, 0.13995391130447388, 0.03359447047114372, 0.018801843747496605, 0.019354838877916336, 0.046682026237249374, 0.16198156774044037, 0.47064515948295593, 0.10322580486536026, 0.2638709545135498, 0.009032257832586765, 0.045069124549627304, 0.013594469986855984, 0.03410138189792633, 0.3108755648136139, 0.10949308425188065, 0.17115207016468048, 0.07165898382663727, 0.3105529844760895, 0.07649769634008408, 0.014654377475380898, 0.06728110462427139, 0.013502304442226887, 0.18889400362968445, 0.043456222862005234, 0.09502304345369339, 0.050322581082582474, 0.009124424308538437, 0.013917050324380398, 0.02156681939959526, 0.05562211945652962, 0.09926266968250275, 0.011566820554435253, 0.011612903326749802, 0.04935484007000923, 0.01912442408502102, 0.0007834101561456919, 0.21281105279922485, 0.0094930874183774, 0.2061290293931961, 0.011751151643693447, 0.39483872056007385, 0.015483871102333069, 0.0013824885245412588, 0.15299539268016815, 0.13138249516487122, 0.11566819995641708, 1 ]
10-20-40
cfm-predict 4
true
C=C(C)C1CC=C(C=O)CC1
[M-H]-
Menthane monoterpenoids
255.048523
-1
[ 32.980438232421875, 41.00328826904297, 43.01893997192383, 51.02402114868164, 53.00328826904297, 55.01893997192383, 56.980438232421875, 57.03459167480469, 59.013851165771484, 61.02949905395508, 63.02402114868164, 65.00328826904297, 67.0189437866211, 73.00836944580078, 75.02401733398438, 77.00328826904297, 77.0396728515625, 79.0189437866211, 80.98043823242188, 81.03459167480469, 82.99609375, 83.01384735107422, 85.02950286865234, 87.02401733398438, 89.00328826904297, 89.0396728515625, 92.98043823242188, 94.99609375, 97.00836944580078, 97.0117416381836, 97.02950286865234, 99.02401733398438, 99.04515075683594, 101.0396728515625, 103.0189437866211, 104.98043823242188, 106.99609375, 107.01384735107422, 109.0117416381836, 109.02950286865234, 111.02401733398438, 111.02738952636719, 116.98043823242188, 118.99609375, 119.05023956298828, 121.0117416381836, 121.02950286865234, 123.04515075683594, 130.99609375, 131.01385498046875, 133.01173400878906, 133.0294952392578, 135.02401733398438, 135.0273895263672, 135.04515075683594, 137.00665283203125, 137.0396728515625, 137.0430450439453, 142.99609375, 145.0083770751953, 145.01173400878906, 145.0294952392578, 147.02401733398438, 147.0273895263672, 147.04515075683594, 149.0396728515625, 154.99609375, 157.01173400878906, 158.9910125732422, 159.02401733398438, 159.0273895263672, 159.04515075683594, 161.00665283203125, 161.0430450439453, 161.06080627441406, 163.02230834960938, 167.01722717285156, 169.01173400878906, 170.9910125732422, 171.0273895263672, 173.00665283203125, 178.99609375, 179.01722717285156, 179.0502471923828, 181.01173400878906, 181.03286743164062, 182.9910125732422, 183.0273895263672, 185.00665283203125, 187.02230834960938, 189.00157165527344, 191.01722717285156, 193.01173400878906, 195.0273895263672, 197.00665283203125, 203.01722717285156, 203.0502471923828, 205.03286743164062, 209.00665283203125, 211.02230834960938, 213.0379638671875, 215.01722717285156, 221.06080627441406, 227.01722717285156, 229.03286743164062, 237.0379638671875, 239.01722717285156, 253.03286743164062, 255.04852294921875 ]
[ 0.019696447998285294, 0.23429441452026367, 0.013163710944354534, 0.012525172904133797, 0.0053538973443210125, 0.0028488629031926394, 0.03222162276506424, 0.00731863034889102, 0.7827987670898438, 0.007908050902187824, 0.02171030081808567, 0.038999952375888824, 0.016749348491430283, 0.004568004515022039, 0.010904268361628056, 0.006483619101345539, 0.002897981321439147, 0.028095683082938194, 0.03472665697336197, 0.025590647011995316, 0.12549732625484467, 0.005059187766164541, 0.0006385382148437202, 0.049707744270563126, 0.014931971207261086, 0.007711577229201794, 0.01876320131123066, 0.004469767678529024, 0.005795962642878294, 0.003585637779906392, 0.0016209047753363848, 0.004125939216464758, 0.0011788398260250688, 0.006090672221034765, 0.014096959494054317, 0.005550371017307043, 0.1786433458328247, 0.00039294661837629974, 0.019942039623856544, 0.00019647330918814987, 0.02151382714509964, 0.003389164572581649, 0.04558180645108223, 0.012033989652991295, 0.0036838743835687637, 0.1270691156387329, 0.0034874011762440205, 0.006876565515995026, 0.3825335204601288, 0.0036838743835687637, 0.21165086328983307, 0.003929466009140015, 0.024902991950511932, 0.0036838743835687637, 0.004862714093178511, 0.012230463325977325, 0.019549094140529633, 0.036347560584545135, 0.0009332482004538178, 0.009283363819122314, 0.41087478399276733, 0.012918119318783283, 0.0012770764296874404, 0.015275799669325352, 0.008153642527759075, 0.0014244314515963197, 0.024853872135281563, 0.02387150563299656, 0.016945822164416313, 0.004224176052957773, 0.005010069347918034, 0.008448352105915546, 0.19097204506397247, 0.011346333660185337, 0.007711577229201794, 0.09499484300613403, 0.01345842145383358, 1, 0.006336263846606016, 0.38538238406181335, 0.03227074071764946, 0.24421632289886475, 0.007023920770734549, 0.008546588942408562, 0.07338277995586395, 0.0038803478237241507, 0.011051623150706291, 0.1272655874490738, 0.026180068030953407, 0.012770764529705048, 0.013802249915897846, 0.012819883413612843, 0.19922393560409546, 0.401591420173645, 0.005108305718749762, 0.009037772193551064, 0.004076821263879538, 0.023675033822655678, 0.0318777933716774, 0.04656417295336723, 0.5374526977539062, 0.0006385382148437202, 0.0476938933134079, 0.011149859987199306, 0.01915614679455757, 0.0958789736032486, 0.05167247727513313, 0.03556166961789131, 0.9887027740478516 ]
10-20-40
cfm-predict 4
true
C=CC#Cc1ccc(C#CC=CCOC(C)=O)s1
[M-H]-
Oxygenated hydrocarbons
545.23999
1
[ 150.09100341796875, 158.11599731445312, 357.32501220703125, 397.33099365234375, 417.3500061035156, 432.34698486328125 ]
[ 0.1679999977350235, 0.12399999797344208, 0.46799999475479126, 0.3449999988079071, 0.09000000357627869, 1 ]
60
Orbitrap
false
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C
[M+H]+
Taxane diterpenoids
808.585083
1
[ 43.054229736328125, 45.069881439208984, 55.054229736328125, 57.069881439208984, 59.08552932739258, 60.080780029296875, 69.06987762451172, 71.08553314208984, 73.10118103027344, 79.05422973632812, 80.9736099243164, 81.06987762451172, 83.08553314208984, 84.08078002929688, 85.10118103027344, 86.09642791748047, 87.11682891845703, 88.1120834350586, 91.05422973632812, 93.06987762451172, 95.08553314208984, 97.10118103027344, 98.98416900634766, 99.11682891845703, 101.13247680664062, 102.09133911132812, 103.05422973632812, 104.10698699951172, 107.08553314208984, 109.10118103027344, 111.11682891845703, 113.13247680664062, 117.06987762451172, 119.08553314208984, 121.10118103027344, 123.11682891845703, 124.99981689453125, 125.13247680664062, 127.14813232421875, 129.06988525390625, 129.1637725830078, 131.0855255126953, 133.10118103027344, 135.11683654785156, 137.13247680664062, 139.14813232421875, 141.1637725830078, 143.0855255126953, 143.10665893554688, 145.10118103027344, 147.11683654785156, 149.13247680664062, 151.14813232421875, 153.1637725830078, 157.10118103027344, 159.11683654785156, 161.13247680664062, 163.14813232421875, 165.1637725830078, 166.06275939941406, 167.17942810058594, 169.10118103027344, 171.11683654785156, 173.13247680664062, 175.14813232421875, 179.17942810058594, 183.11683654785156, 184.0733184814453, 185.13247680664062, 186.08897399902344, 187.14813232421875, 189.1637725830078, 193.19508361816406, 195.21072387695312, 196.0733184814453, 198.08897399902344, 199.14813232421875, 209.22637939453125, 211.24203491210938, 213.1637725830078, 217.19508361816406, 218.0576629638672, 219.21072387695312, 220.0733184814453, 221.22637939453125, 222.08897399902344, 223.24203491210938, 224.1046142578125, 225.25767517089844, 226.12026977539062, 237.25767517089844, 238.08389282226562, 240.0995330810547, 242.1151885986328, 259.20562744140625, 263.2369384765625, 265.2525939941406, 267.26824951171875, 275.2005615234375, 279.23187255859375, 281.24749755859375, 282.0736999511719, 283.2631530761719, 284.08935546875, 287.2369384765625, 294.110107421875, 306.110107421875, 308.1257629394531, 320.1257629394531, 322.1413879394531, 334.1413879394531, 336.15704345703125, 338.1726989746094, 339.28936767578125, 340.1883544921875, 348.15704345703125, 350.1726989746094, 362.1726989746094, 364.1883544921875, 376.1883544921875, 378.2040100097656, 380.2196350097656, 390.2040100097656, 392.2196350097656, 404.1832580566406, 406.19891357421875, 420.2509460449219, 422.230224609375, 430.19891357421875, 432.2509460449219, 448.2458801269531, 462.2615051269531, 472.2458801269531, 486.33428955078125, 488.3499450683594, 490.3291931152344, 498.29791259765625, 502.2928161621094, 502.3291931152344, 504.3448486328125, 506.3605041503906, 508.3186340332031, 510.3918151855469, 522.3554077148438, 524.3135375976562, 526.3292236328125, 528.3448486328125, 530.3604736328125, 532.3761596679688, 534.3917846679688, 542.3240966796875, 544.3397827148438, 562.350341796875, 564.365966796875, 576.365966796875, 578.3816528320312, 584.3346557617188, 586.350341796875, 588.365966796875, 590.3816528320312, 592.3972778320312, 602.3816528320312, 618.4129028320312, 627.53466796875, 630.4129028320312, 632.4285888671875, 634.4442138671875, 642.4129028320312, 644.4285888671875, 646.4442138671875, 648.4598999023438, 652.3972778320312, 654.4129028320312, 656.4285888671875, 658.4442138671875, 660.4598999023438, 664.4911499023438, 666.4129028320312, 668.4285888671875, 670.4442138671875, 672.4598999023438, 674.4755249023438, 680.4285888671875, 682.4442138671875, 684.4598999023438, 686.4755249023438, 688.4911499023438, 694.4442138671875, 696.4598999023438, 698.4755249023438, 700.4911499023438, 705.4853515625, 708.4598999023438, 710.4755249023438, 712.4911499023438, 714.5068359375, 718.5381469726562, 720.5537719726562, 722.4755249023438, 723.4959106445312, 724.4911499023438, 726.5068359375, 728.5224609375, 730.5381469726562, 732.5537719726562, 736.4911499023438, 738.5068359375, 740.5224609375, 750.5068359375, 752.5224609375, 754.5381469726562, 764.5224609375, 766.5381469726562, 768.5537719726562, 778.5381469726562, 780.5537719726562, 790.5745239257812, 792.5537719726562, 806.5694580078125, 808.5850830078125 ]
[ 0.019166480749845505, 0.0022286605089902878, 0.05041230097413063, 0.07176286727190018, 0.016001783311367035, 0.018096724525094032, 0.015556050464510918, 0.05139291286468506, 0.011187875643372536, 0.0673501193523407, 0.004724760539829731, 0.049921996891498566, 0.010831290856003761, 0.005437931977212429, 0.017963003367185593, 0.05041230097413063, 0.006240249611437321, 0.0034767105244100094, 0.029017161577939987, 0.08691776543855667, 0.03548027575016022, 0.02678849920630455, 0.004279028158634901, 0.013683975674211979, 0.01635836809873581, 0.005794517695903778, 0.005036772694438696, 0.0728326290845871, 0.00878092274069786, 0.013149097561836243, 0.008067751303315163, 0.00824604369699955, 0.0092712277546525, 0.013773122802376747, 0.018988188356161118, 0.009315800853073597, 0.060797858983278275, 0.013104524463415146, 0.00864720344543457, 0.010207265615463257, 0.0049030533991754055, 0.08834410458803177, 0.03351905569434166, 0.03476710617542267, 0.020102517679333687, 0.0106529975309968, 0.013639402575790882, 0.012926231138408184, 0.00762201938778162, 0.01609092950820923, 0.021216848865151405, 0.036327168345451355, 0.011187875643372536, 0.006819701287895441, 0.008067751303315163, 0.008067751303315163, 0.018364163115620613, 0.015021172352135181, 0.007978605106472969, 0.011009583249688148, 0.012569645419716835, 0.022687764838337898, 0.015734342858195305, 0.008379763923585415, 0.015065745450556278, 0.002941831946372986, 0.015734342858195305, 1, 0.0164920873939991, 0.008156897500157356, 0.0045464676804840565, 0.013149097561836243, 0.0026298195589333773, 0.0045464676804840565, 0.004769333638250828, 0.0044573210179805756, 0.0041898819617927074, 0.006997994147241116, 0.005125919356942177, 0.0020057945512235165, 0.0049030533991754055, 0.00004457321119843982, 0.00508134625852108, 0.0005348785198293626, 0.019701359793543816, 0.001337196328677237, 0.015689769759774208, 0.001961221219971776, 0.013995988294482231, 0.00008914642239687964, 0.0018720749067142606, 0.0011589034693315625, 0.0022732338402420282, 0.003788722911849618, 0.0016492088325321674, 0.0034767105244100094, 0.015021172352135181, 0.0041007352992892265, 0.0015154891880229115, 0.0012480498990043998, 0.0017829284770414233, 0.00008914642239687964, 0.005527078174054623, 0.00017829284479375929, 0.010965010151267052, 0.00008914642239687964, 0.00022286605963017792, 0.00004457321119843982, 0.00022286605963017792, 0.00004457321119843982, 0.00017829284479375929, 0.0002674392599146813, 0.00044573211926035583, 0.00022286605963017792, 0.00008914642239687964, 0.00004457321119843982, 0.00008914642239687964, 0.00013371962995734066, 0.00008914642239687964, 0.0002674392599146813, 0.00017829284479375929, 0.00004457321119843982, 0.00004457321119843982, 0.00008914642239687964, 0.00013371962995734066, 0.0002674392599146813, 0.00004457321119843982, 0.0026298195589333773, 0.00044573211926035583, 0.00004457321119843982, 0.0006240249495021999, 0.0041898819617927074, 0.0007131713791750371, 0.00017829284479375929, 0.00004457321119843982, 0.007265433669090271, 0.0012034766841679811, 0.0028526855167001486, 0.0012034766841679811, 0.029864052310585976, 0.02032538503408432, 0.0019166481215506792, 0.00008914642239687964, 0.0045464676804840565, 0.0023623802699148655, 0.009672386571764946, 0.0008023178088478744, 0.0012034766841679811, 0.0022732338402420282, 0.00022286605963017792, 0.0027635390870273113, 0.0024960997980087996, 0.0033429907634854317, 0.003387564094737172, 0.0041898819617927074, 0.010608424432575703, 0.005304212216287851, 0.0020503676496446133, 0.0033429907634854317, 0.0056607979349792, 0.005036772694438696, 0.007711165584623814, 0.006106529850512743, 0.0021395140793174505, 0.006195676513016224, 0.009895252995193005, 0.005125919356942177, 0.011054156348109245, 0.01702696643769741, 0.011410742066800594, 0.013594829477369785, 0.0062848227098584175, 0.004145308863371611, 0.01283708494156599, 0.01756184548139572, 0.010875863954424858, 0.005036772694438696, 0.014174281619489193, 0.022063739597797394, 0.0226431917399168, 0.018096724525094032, 0.012034767307341099, 0.018542455509305, 0.043726321309804916, 0.0178738571703434, 0.016536662355065346, 0.02308892272412777, 0.03129039332270622, 0.03423222526907921, 0.020280811935663223, 0.014085134491324425, 0.00463561387732625, 0.035524848848581314, 0.03485625237226486, 0.034143079072237015, 0.010831290856003761, 0.004591040778905153, 0.004591040778905153, 0.026209048926830292, 0.0018720749067142606, 0.020637396723031998, 0.024559838697314262, 0.011455315165221691, 0.0041898819617927074, 0.00463561387732625, 0.02447069250047207, 0.015154891647398472, 0.013728548772633076, 0.02308892272412777, 0.013728548772633076, 0.014441720210015774, 0.02090483531355858, 0.034811679273843765, 0.020102517679333687, 0.00878092274069786, 0.009449521079659462, 0.043904613703489304, 0.001693782047368586, 0.014887453056871891, 0.530287504196167 ]
10-20-40
cfm-predict 4
true
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCC
[M+H]+
Glycerophosphocholines
347.067352
-1
[ 41.00328826904297, 65.0396728515625, 91.0189437866211, 93.03459167480469, 119.01384735107422, 121.04074096679688, 131.0502471923828, 134.02474975585938, 145.0294952392578, 145.04074096679688, 147.056396484375, 157.0294952392578, 160.00401306152344, 161.03564453125, 173.03564453125, 174.01966857910156, 175.05130004882812, 185.03564453125, 199.01492309570312, 199.05130004882812, 200.0353240966797, 201.0305633544922, 203.0462188720703, 225.0305633544922, 227.0462188720703, 229.06187438964844, 237.0305633544922, 242.04588317871094, 250.05096435546875, 255.04112243652344, 264.0302429199219, 264.0666198730469, 268.0615234375, 269.0567932128906, 275.0462341308594, 277.0254821777344, 277.0618591308594, 278.0458679199219, 279.0411376953125, 289.0618591308594, 291.0775146484375, 292.0615234375, 293.0567932128906, 295.0724182128906, 301.0618591308594, 303.0411376953125, 305.0567932128906, 317.0567932128906, 319.0360412597656, 319.0724182128906, 320.05645751953125, 321.05169677734375, 331.0360412597656, 345.05169677734375, 347.0673522949219 ]
[ 0.03534584119915962, 0.006473724264651537, 0.012220452539622784, 0.10783770680427551, 0.018001800402998924, 0.021048258990049362, 0.03164162486791611, 0.007962334901094437, 0.015301530249416828, 0.0445544570684433, 0.006369867827743292, 0.011493457481265068, 0.018382607027888298, 0.09243232011795044, 0.03673059493303299, 0.015232292003929615, 0.1658588945865631, 0.034168802201747894, 0.004500450100749731, 0.0844353660941124, 0.0018347988370805979, 0.3462577164173126, 0.04580073431134224, 0.009900989942252636, 0.33123311400413513, 0.028248978778719902, 0.027660459280014038, 0.02419857308268547, 0.0041888803243637085, 0.07301114499568939, 0.0052620647475123405, 0.004812019877135754, 0.01111264992505312, 0.01730942353606224, 0.03330333158373833, 0.0018347988370805979, 0.12099286913871765, 0.004950494971126318, 0.061379216611385345, 0.014228345826268196, 0.06096378713846207, 0.01038565393537283, 0.20224329829216003, 0.009243232198059559, 0.02807588502764702, 0.004846638534218073, 0.1901959478855133, 0.1518382579088211, 0.05005885288119316, 0.29668352007865906, 0.09094370901584625, 0.09032057225704193, 0.0070622446946799755, 0.05674028769135475, 1 ]
10-20-40
cfm-predict 4
true
Nc1cc2nc3cc(C(=O)c4ccc(O)cc4)cc(O)c3oc-2cc1=O
[M-H]-
Phenoxazine alkaloids
327.12381
-1
[ 41.00328826904297, 43.01893997192383, 45.03459167480469, 49.00836944580078, 51.02402114868164, 55.01893997192383, 57.03459167480469, 59.013851165771484, 63.02402114868164, 65.00328826904297, 65.0396728515625, 67.0189437866211, 73.02950286865234, 77.00328826904297, 91.0189437866211, 93.07096862792969, 95.01384735107422, 97.02950286865234, 109.02950286865234, 111.04515075683594, 131.0866241455078, 133.06588745117188, 137.0244140625, 139.04006958007812, 145.06588745117188, 147.08154296875, 149.09718322753906, 165.09210205078125, 177.0193328857422, 179.03497314453125, 189.09210205078125, 191.10775756835938, 201.09210205078125, 203.10775756835938, 227.0713653564453, 229.08702087402344, 229.12339782714844, 231.10267639160156, 237.09210205078125, 239.10775756835938, 245.11831665039062, 251.0713653564453, 251.10775756835938, 253.08702087402344, 253.12339782714844, 255.10267639160156, 255.13905334472656, 257.1183166503906, 263.1077575683594, 265.1234130859375, 267.1026611328125, 269.0819396972656, 269.1183166503906, 271.09759521484375, 271.13397216796875, 273.11322021484375, 275.1288757324219, 279.1026611328125, 281.0819396972656, 281.1183166503906, 283.09759521484375, 283.13397216796875, 285.11322021484375, 291.1026611328125, 295.09759521484375, 297.11322021484375, 299.0924987792969, 299.1288757324219, 301.108154296875, 309.11322021484375, 311.0924987792969, 325.108154296875, 327.1238098144531 ]
[ 0.05137206241488457, 0.04340939223766327, 0.002568603027611971, 0.006849608384072781, 0.01382764708250761, 0.005650926847010851, 0.0055653066374361515, 0.0035532342735677958, 0.017380880191922188, 0.017808981239795685, 0.00582216726616025, 0.015582858584821224, 0.00535125657916069, 0.0022689327597618103, 0.008776060305535793, 0.0014555418165400624, 0.0767156109213829, 0.07153559476137161, 0.06935228407382965, 0.0116443345323205, 0.012757395394146442, 0.0195641927421093, 0.007834239862859249, 0.006464317906647921, 0.013956076465547085, 0.013185495510697365, 0.08202406018972397, 0.021362215280532837, 0.033049359917640686, 0.04426559433341026, 0.02538636140525341, 0.01776617206633091, 0.002097692573443055, 0.0009846312459558249, 0.0077058095484972, 0.0028254634235054255, 0.0028254634235054255, 0.011430284008383751, 0.003938524983823299, 0.00419538514688611, 0.0014127317117527127, 0.02538636140525341, 0.011301853694021702, 0.06708335131406784, 0.0007277709082700312, 0.046277664601802826, 0.008818870410323143, 0.09739286452531815, 0.02375957928597927, 0.025514790788292885, 0.42899954319000244, 0.03000984713435173, 0.01712402142584324, 0.048460979014635086, 0.04486493393778801, 0.080525703728199, 0.00500877620652318, 0.2661072909832001, 0.0386146679520607, 0.3379853665828705, 0.09084293246269226, 0.06224581599235535, 0.021447835490107536, 0.04876064881682396, 0.1793741136789322, 0.11824136227369308, 0.0005565306637436152, 0.2832741141319275, 0.0006849608034826815, 0.17162549495697021, 0.03767284378409386, 0.06519971042871475, 1 ]
10-20-40
cfm-predict 4
true
CC1(C)C2CC(O)C3(C)Oc4cc5oc(=O)ccc5c(O)c4C1C23
[M-H]-
Pyranocoumarins
901.727966
1
[ 39.02293014526367, 41.03858184814453, 43.054229736328125, 45.069881439208984, 55.054229736328125, 57.069881439208984, 59.08552932739258, 67.05422973632812, 69.06987762451172, 71.04914093017578, 71.08553314208984, 73.10118103027344, 79.05422973632812, 81.06987762451172, 83.08553314208984, 85.10118103027344, 87.11682891845703, 91.05422973632812, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.10118103027344, 99.11682891845703, 101.13247680664062, 107.08553314208984, 109.06478881835938, 109.10118103027344, 111.11682891845703, 113.13247680664062, 115.14813232421875, 117.06987762451172, 119.08553314208984, 121.10118103027344, 123.08043670654297, 123.11682891845703, 125.0960922241211, 125.13247680664062, 127.14813232421875, 129.06988525390625, 129.09100341796875, 129.1637725830078, 131.0855255126953, 133.06478881835938, 133.10118103027344, 135.0804443359375, 135.11683654785156, 137.05970764160156, 137.09608459472656, 137.13247680664062, 139.0753631591797, 139.1117401123047, 139.14813232421875, 141.1637725830078, 143.0855255126953, 143.10665893554688, 143.17942810058594, 145.10118103027344, 147.0804443359375, 147.11683654785156, 149.09608459472656, 149.13247680664062, 151.0753631591797, 151.14813232421875, 153.1637725830078, 157.10118103027344, 159.11683654785156, 161.09608459472656, 161.13247680664062, 163.1117401123047, 163.14813232421875, 165.09100341796875, 165.1273956298828, 165.1637725830078, 169.10118103027344, 169.19508361816406, 171.11683654785156, 173.09608459472656, 173.13247680664062, 175.1117401123047, 175.14813232421875, 177.09100341796875, 177.1273956298828, 177.1637725830078, 179.17942810058594, 183.21072387695312, 185.13247680664062, 187.1117401123047, 189.1273956298828, 189.1637725830078, 191.10665893554688, 191.14303588867188, 191.17942810058594, 193.19508361816406, 195.21072387695312, 197.22637939453125, 199.14813232421875, 199.24203491210938, 201.1273956298828, 201.1637725830078, 203.10665893554688, 203.14303588867188, 203.17942810058594, 205.122314453125, 205.19508361816406, 211.14813232421875, 211.24203491210938, 213.1273956298828, 213.1637725830078, 215.14303588867188, 215.17942810058594, 217.122314453125, 217.19508361816406, 219.13795471191406, 219.21072387695312, 221.22637939453125, 227.14303588867188, 229.15869140625, 229.19508361816406, 231.21072387695312, 237.22128295898438, 239.17942810058594, 239.2369384765625, 241.19508361816406, 241.25259399414062, 243.13795471191406, 243.17434692382812, 243.21072387695312, 245.1536102294922, 245.22637939453125, 247.24203491210938, 249.25767517089844, 253.21621704101562, 255.21072387695312, 255.2318572998047, 257.1535949707031, 257.19000244140625, 257.22637939453125, 257.24749755859375, 259.2420349121094, 261.2576904296875, 263.2005615234375, 265.195068359375, 265.2162170410156, 267.2107238769531, 267.23187255859375, 269.24749755859375, 271.2631530761719, 279.1743469238281, 281.19000244140625, 283.20562744140625, 285.2212829589844, 287.2369384765625, 289.2525939941406, 291.26824951171875, 293.2839050292969, 295.2631530761719, 297.2212829589844, 299.2369384765625, 301.2162170410156, 303.23187255859375, 305.24749755859375, 307.2631530761719, 311.2005615234375, 311.258056640625, 313.2162170410156, 313.2737121582031, 315.23187255859375, 317.24749755859375, 319.2631530761719, 321.27880859375, 323.2944641113281, 325.31011962890625, 341.24749755859375, 343.2631530761719, 345.27880859375, 357.242431640625, 359.258056640625, 361.2737121582031, 363.28936767578125, 485.362548828125, 581.4927978515625, 583.4721069335938, 591.4407958984375, 593.4564208984375, 595.4721069335938, 597.4877319335938, 599.50341796875, 601.51904296875, 603.53466796875, 605.5503540039062, 607.4357299804688, 607.5659790039062, 613.482666015625, 615.498291015625, 617.4564208984375, 617.5139770507812, 619.5296020507812, 621.5452270507812, 631.4721069335938, 633.4877319335938, 645.4877319335938, 647.50341796875, 651.53466796875, 653.5503540039062, 657.5088500976562, 659.5245361328125, 661.482666015625, 663.498291015625, 667.5296020507812, 669.5452270507812, 673.5401611328125, 683.5245361328125, 685.5401611328125, 687.5558471679688, 693.5088500976562, 695.5245361328125, 697.5401611328125, 699.5558471679688, 701.5714721679688, 711.5558471679688, 713.5714721679688, 723.5558471679688, 725.5714721679688, 727.5870971679688, 733.5401611328125, 735.5558471679688, 737.5714721679688, 739.5870971679688, 741.602783203125, 743.618408203125, 745.5401611328125, 747.5558471679688, 749.5714721679688, 751.5870971679688, 753.602783203125, 755.618408203125, 757.6340942382812, 759.5558471679688, 761.5714721679688, 763.5870971679688, 765.602783203125, 767.618408203125, 773.5714721679688, 775.5870971679688, 777.602783203125, 779.618408203125, 781.6340942382812, 787.5870971679688, 789.602783203125, 791.618408203125, 793.6340942382812, 795.6497192382812, 801.602783203125, 803.618408203125, 805.6340942382812, 807.6497192382812, 809.6653442382812, 815.618408203125, 817.6340942382812, 819.6497192382812, 821.6653442382812, 823.6810302734375, 825.6966552734375, 829.6340942382812, 831.6497192382812, 833.6653442382812, 835.6810302734375, 837.6966552734375, 843.6497192382812, 845.6653442382812, 847.6810302734375, 849.6966552734375, 851.7123413085938, 857.6653442382812, 859.6810302734375, 861.6966552734375, 871.6810302734375, 873.6966552734375, 875.7123413085938, 883.7174072265625, 885.6966552734375, 899.7123413085938, 901.7279663085938 ]
[ 0.007870514877140522, 0.04055316001176834, 0.1554093062877655, 0.007559251040220261, 0.633331835269928, 0.3400329053401947, 0.03472808748483658, 0.1593223363161087, 0.05691671371459961, 0.037885189056396484, 0.40157410502433777, 0.033216238021850586, 0.013606651686131954, 0.42900973558425903, 0.11996976286172867, 0.07256881147623062, 0.029303215444087982, 0.01747521013021469, 0.31197473406791687, 0.05078038200736046, 0.0368180014193058, 0.12775135040283203, 0.03632887080311775, 0.031793322414159775, 0.03815198689699173, 0.0297034103423357, 0.01974298618733883, 0.05656098574399948, 0.031793322414159775, 0.012628396041691303, 0.013562185689806938, 0.16665925085544586, 0.1448708325624466, 0.2560807466506958, 0.06247498840093613, 0.08043932914733887, 0.08724265545606613, 0.10880874842405319, 0.03873004764318466, 0.05678331479430199, 0.04237627238035202, 0.20636755228042603, 0.10956467688083649, 0.24278536438941956, 0.06380897015333176, 0.21988527476787567, 0.09453510493040085, 0.18422339856624603, 0.1419360637664795, 0.09137800335884094, 0.03330517187714577, 0.09275645762681961, 0.05869536101818085, 0.07350260019302368, 0.07381386309862137, 0.02307794988155365, 0.10076037049293518, 0.06576548516750336, 0.07892747223377228, 0.11072079837322235, 0.16679266095161438, 0.05513806641101837, 0.0989372581243515, 0.0301925390958786, 0.05131397396326065, 0.08386322110891342, 0.08759838342666626, 0.1146782860159874, 0.7368046641349792, 0.06078527122735977, 0.029792342334985733, 0.010494018904864788, 0.0876428484916687, 0.03921917453408241, 0.026501845568418503, 0.34314554929733276, 0.41522520780563354, 0.04757881537079811, 0.036595668643713, 0.04806794598698616, 0.051047179847955704, 0.021921828389167786, 0.03566187992691994, 0.02539019100368023, 0.015741029754281044, 0.09569122642278671, 0.18453465402126312, 0.09982658177614212, 0.050558049231767654, 0.11925830692052841, 0.10467339307069778, 0.08826537430286407, 0.06816665828227997, 0.04664502665400505, 0.047801148146390915, 0.09853706508874893, 0.03775179013609886, 0.12699541449546814, 0.017075015231966972, 0.03112632781267166, 0.09844812750816345, 0.04904619976878166, 0.037885189056396484, 0.04913513362407684, 0.20641201734542847, 0.0658099502325058, 0.16123437881469727, 0.11245498061180115, 0.3289608359336853, 0.03704033046960831, 0.008137311786413193, 0.04664502665400505, 0.010049357078969479, 0.04980212450027466, 0.044466182589530945, 0.1063186451792717, 0.2579483389854431, 0.02739116922020912, 0.06572102010250092, 0.04571123793721199, 0.06474276632070541, 0.15002889931201935, 0.02957001142203808, 0.0240562055259943, 0.013073057867586613, 0.4034861624240875, 0.09520209580659866, 0.005558272823691368, 0.03374983370304108, 0.19854150712490082, 0.023744942620396614, 0.0235670767724514, 0.08208457380533218, 0.04055316001176834, 0.003646227065473795, 0.045933566987514496, 0.027657965198159218, 0.06789986044168472, 0.15914447605609894, 0.010716349817812443, 0.04144248366355896, 0.0348614864051342, 0.030281471088528633, 0.31868913769721985, 0.11378896236419678, 0.15514251589775085, 0.05611632391810417, 0.05518253520131111, 0.15478678047657013, 0.08888790011405945, 1, 0.30912891030311584, 0.09435724467039108, 0.11032059788703918, 0.05518253520131111, 0.12601716816425323, 0.203521728515625, 0.15354172885417938, 0.126195028424263, 0.3792520761489868, 0.028147093951702118, 0.022677753120660782, 0.08613099902868271, 0.024367468431591988, 0.04522210732102394, 0.11352216452360153, 0.00729245413094759, 0.17292898893356323, 0.030325938016176224, 0.08608653396368027, 0.03232691437005997, 0.03232691437005997, 0.06998977065086365, 0.2329583317041397, 0.14891724288463593, 0.043532393872737885, 0.19382809102535248, 0.1814664900302887, 0.016630353406071663, 0.05371515080332756, 0.03348303586244583, 0.062430523335933685, 0.020321045070886612, 0.04695628955960274, 0.04290986806154251, 0.2162390500307083, 0.33803191781044006, 0.12143714725971222, 0.021788429468870163, 0.04913513362407684, 0.019520655274391174, 0.0301925390958786, 0.2000533640384674, 0.026235047727823257, 0.06251945346593857, 0.31206366419792175, 0.036995865404605865, 0.03383876383304596, 0.04055316001176834, 0.026679709553718567, 0.08030592650175095, 0.0471341535449028, 0.01974298618733883, 0.01974298618733883, 0.03308283910155296, 0.041709281504154205, 0.03948597237467766, 0.059184491634368896, 0.01796433888375759, 0.026012716814875603, 0.04851260781288147, 0.029792342334985733, 0.03481702134013176, 0.07719329744577408, 0.024767663329839706, 0.03543954715132713, 0.049224063754081726, 0.052559029310941696, 0.06109653785824776, 0.025256792083382607, 0.056249722838401794, 0.023878339678049088, 0.04006403312087059, 0.0847080796957016, 0.04197607561945915, 0.10307261347770691, 0.10671883821487427, 0.0687447190284729, 0.010938680730760098, 0.021076971665024757, 0.03770732507109642, 0.030770599842071533, 0.10196095705032349, 0.01925385743379593, 0.01649695448577404, 0.024278536438941956, 0.03157098963856697, 0.017297346144914627, 0.04415491968393326, 0.14633820950984955, 0.13571079075336456, 0.023166881874203682, 0.13820089399814606, 0.10667437314987183, 0.06998977065086365, 0.0518031045794487, 0.05411534383893013, 0.14255858957767487, 0.0689670518040657, 0.02876962162554264, 0.03641780465841293, 0.035973142832517624, 0.09724754095077515, 0.07016763836145401, 0.03343857079744339, 0.12757347524166107, 0.023433677852153778, 0.17653074860572815, 0.13913469016551971, 0.06456489861011505, 0.1482502520084381, 0.049268532544374466, 0.020143181085586548, 0.2632398009300232, 0.042643070220947266, 0.049224063754081726, 0.05166970565915108, 0.03961937129497528, 0.20343278348445892, 0.20490017533302307, 0.11876917630434036, 0.04290986806154251, 0.05331495404243469, 0.1536751240491867, 0.19676285982131958, 0.10689670592546463, 0.21099203824996948, 0.30090266466140747, 0.03752945736050606, 0.14077994227409363, 0.18622437119483948, 0.12157054245471954, 0.5485348105430603 ]
10-20-40
cfm-predict 4
true
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC
[M+H]+
Triacylglycerols
232.108093
1
[ 159.0919952392578, 173.0709991455078, 187.08700561523438, 204.11300659179688, 214.09800720214844 ]
[ 0.061000000685453415, 0.024000000208616257, 0.09399999678134918, 0.9210000038146973, 1 ]
35 % (nominal)
LC-ESI-ITFT
false
Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C
[M+H]+
Quinazoline alkaloids
1,103.564331
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 55.01893997192383, 56.998199462890625, 57.03459167480469, 59.013851165771484, 59.05023956298828, 61.02949905395508, 67.0189437866211, 71.01384735107422, 71.05023956298828, 73.02950286865234, 75.00877380371094, 75.04515075683594, 84.99311828613281, 85.02950286865234, 87.00877380371094, 87.04515075683594, 89.02442169189453, 89.06079864501953, 91.04006958007812, 101.02442169189453, 101.06079864501953, 103.04006958007812, 105.01933288574219, 105.05571746826172, 115.04006958007812, 117.01933288574219, 117.05571746826172, 119.03498077392578, 119.07137298583984, 121.05062866210938, 127.04006958007812, 129.0193328857422, 131.03497314453125, 133.05062866210938, 135.0299072265625, 135.0662841796875, 141.0193328857422, 143.03497314453125, 145.05062866210938, 147.0299072265625, 147.0662841796875, 149.04554748535156, 157.01425170898438, 159.0299072265625, 161.04554748535156, 163.0612030029297, 173.0091552734375, 177.04046630859375, 179.0561065673828, 187.02481079101562, 191.0561065673828, 193.07176208496094, 205.07176208496094, 221.06668090820312, 233.06668090820312, 235.08233642578125, 237.06158447265625, 237.0979766845703, 249.06158447265625, 251.07723999023438, 253.0928955078125, 263.0772399902344, 265.0928955078125, 281.0877990722656, 293.0877990722656, 295.10345458984375, 297.1191101074219, 309.0827331542969, 311.0983581542969, 313.114013671875, 319.06707763671875, 323.0983581542969, 325.114013671875, 335.0619812011719, 337.07763671875, 339.0932922363281, 341.10894775390625, 367.08819580078125, 369.1038513183594, 571.400390625, 573.4160766601562, 585.3796997070312, 587.3953247070312, 589.4109497070312, 591.4266357421875, 599.3953247070312, 601.4109497070312, 615.3902587890625, 617.4058837890625, 619.4215698242188, 631.3851318359375, 633.4008178710938, 635.4164428710938, 647.4164428710938, 661.3956909179688, 689.427001953125, 717.4583129882812, 719.4739990234375, 731.4375610351562, 733.4532470703125, 735.4324951171875, 735.4688720703125, 737.4845581054688, 745.4532470703125, 747.4688720703125, 761.4481201171875, 763.4638061523438, 765.4794311523438, 767.4951171875, 777.4430541992188, 779.458740234375, 781.474365234375, 783.489990234375, 793.43798828125, 795.45361328125, 807.45361328125, 821.4692993164062, 823.4485473632812, 823.4849243164062, 825.4641723632812, 837.4641723632812, 851.4798583984375, 853.4954833984375, 865.4591064453125, 867.4747314453125, 869.4904174804688, 871.5060424804688, 881.4904174804688, 883.5060424804688, 895.4696655273438, 897.4852905273438, 899.5009765625, 909.4852905273438, 911.5009765625, 913.480224609375, 923.5009765625, 925.5166015625, 927.5322875976562, 929.5479125976562, 939.4959106445312, 941.5115356445312, 943.5271606445312, 945.5428466796875, 955.4907836914062, 955.5271606445312, 957.5064697265625, 959.5220947265625, 961.5377197265625, 969.5064697265625, 971.5220947265625, 973.5377197265625, 981.5064697265625, 983.4857177734375, 983.5220947265625, 985.5013427734375, 985.5377197265625, 987.5170288085938, 987.5534057617188, 989.5690307617188, 997.5013427734375, 999.5170288085938, 1001.5326538085938, 1003.54833984375, 1011.5170288085938, 1013.4962768554688, 1013.5326538085938, 1015.5119018554688, 1015.54833984375, 1017.527587890625, 1017.56396484375, 1019.543212890625, 1019.57958984375, 1027.511962890625, 1029.527587890625, 1031.543212890625, 1033.558837890625, 1041.527587890625, 1043.5068359375, 1043.543212890625, 1045.5224609375, 1045.558837890625, 1047.5382080078125, 1047.5745849609375, 1055.543212890625, 1059.5382080078125, 1061.5538330078125, 1067.543212890625, 1071.5382080078125, 1073.5174560546875, 1073.5538330078125, 1075.5330810546875, 1075.5694580078125, 1077.5487060546875, 1085.5538330078125, 1101.5487060546875, 1103.5643310546875 ]
[ 0.7514615654945374, 0.5485740303993225, 0.02063952013850212, 0.38076356053352356, 0.0826089158654213, 0.2949519455432892, 0.5152254700660706, 0.03253520280122757, 0.06964567303657532, 0.014945859089493752, 0.11971938610076904, 0.033399421721696854, 0.13756291568279266, 0.11326318234205246, 0.07137410342693329, 0.012302374467253685, 0.03833053633570671, 0.2638401687145233, 0.04748106375336647, 0.21030959486961365, 0.0008642163593322039, 0.21732500195503235, 0.07488180696964264, 0.019114432856440544, 0.30079811811447144, 0.09028518944978714, 0.08982766419649124, 0.001982613932341337, 0.08459153026342392, 0.007269584573805332, 0.22988155484199524, 0.0017284327186644077, 0.2474709004163742, 0.03528036177158356, 0.015555894002318382, 0.05190381780266762, 0.0061511872336268425, 0.04870113357901573, 0.023740531876683235, 0.1312083750963211, 0.11377154290676117, 0.3893548846244812, 0.024452239274978638, 0.05947842076420784, 0.02221544459462166, 0.07645773142576218, 0.10914544016122818, 0.2507752478122711, 0.13786792755126953, 0.021503737196326256, 0.008896345272660255, 0.04580346867442131, 0.014945859089493752, 0.022062934935092926, 0.02979004569351673, 0.00035585378645919263, 0.12541304528713226, 0.000813380116596818, 0.08550658077001572, 0.000813380116596818, 0.017945198342204094, 0.04275329038500786, 0.051141273230314255, 0.027299068868160248, 0.0007117075729183853, 0.07045905292034149, 0.030552590265870094, 0.0038127191364765167, 0.0016775964759290218, 0.006812058389186859, 0.02399471215903759, 0.0016775964759290218, 0.003711046651005745, 0.02058868296444416, 0.5560469627380371, 0.05480148270726204, 0.08311727643013, 0.03207767754793167, 0.05947842076420784, 0.2310507893562317, 0.04631182923913002, 0.043261654675006866, 0.0901326835155487, 0.13756291568279266, 0.023842204362154007, 0.18407808244228363, 0.15042448043823242, 0.047125209122896194, 0.028722485527396202, 0.03655126690864563, 0.10675613582134247, 0.09745310246944427, 0.020842865109443665, 0.1937369704246521, 0.07447511702775955, 0.018555233255028725, 0.02114788256585598, 0.010421432554721832, 0.02851914055645466, 0.43302324414253235, 0.0415332205593586, 0.0322301872074604, 0.0662904754281044, 0.025011438876390457, 0.1867724061012268, 0.020741192623972893, 0.016674291342496872, 0.00854049064218998, 0.5492857694625854, 0.07091657817363739, 0.005947841797024012, 0.04173656553030014, 0.14493416249752045, 0.2960703670978546, 0.01031976006925106, 0.01713181845843792, 0.08642163872718811, 0.14605256915092468, 0.020842865109443665, 0.06517208367586136, 0.06156270578503609, 0.026078999042510986, 0.014640841633081436, 0.041482385247945786, 0.03095928020775318, 0.021300392225384712, 0.07930456101894379, 0.3011539876461029, 0.04036398604512215, 0.013522444292902946, 0.002084286417812109, 0.08159219473600388, 0.07076407223939896, 0.3189466595649719, 0.07035738229751587, 0.06679884344339371, 0.041431549936532974, 0.04158405959606171, 0.23415179550647736, 0.10650195926427841, 0.020893702283501625, 0.012759900651872158, 0.21442732214927673, 0.27095726132392883, 0.1031467616558075, 0.044329214841127396, 0.013624116778373718, 0.0035077016800642014, 0.5552335977554321, 0.03680545091629028, 0.033348582684993744, 0.08011794090270996, 0.05419144779443741, 0.02394387684762478, 0.0331452377140522, 0.03619541600346565, 0.3809669017791748, 0.12358293682336807, 0.17523257434368134, 0.017945198342204094, 0.03441614657640457, 0.01723349094390869, 0.0700015276670456, 0.718163788318634, 0.35402369499206543, 0.06476539373397827, 0.06013929098844528, 0.02226627990603447, 0.5871078968048096, 0.05205632746219635, 0.08921763300895691, 0.04178740456700325, 0.07915204763412476, 0.015708403661847115, 0.025214783847332, 0.052869707345962524, 0.5844135880470276, 0.3141172230243683, 0.022418789565563202, 0.05388643220067024, 0.006710385903716087, 0.7461745738983154, 0.0709674134850502, 0.34065374732017517, 0.03080677054822445, 0.08855675905942917, 0.008947181515395641, 0.4760815501213074, 0.1540338546037674, 0.04514259472489357, 0.06476539373397827, 0.018656905740499496, 0.29723960161209106, 0.01509836781769991, 0.14859437942504883, 0.005693660583347082, 0.49661940336227417, 0.02343551442027092, 1 ]
10-20-40
cfm-predict 4
true
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)C(O)CC45C)C3(C)C)OC(CO)C(O)C2O)C(O)C(O)C1O
[M-H]-
Oleanane triterpenoids
229.180923
-1
[ 43.01893997192383, 43.055320739746094, 44.998199462890625, 47.013851165771484, 53.039669036865234, 55.01893997192383, 55.055320739746094, 56.998199462890625, 57.03459167480469, 57.07096862792969, 59.013851165771484, 59.05023956298828, 65.0396728515625, 67.0553207397461, 69.03459167480469, 69.07096862792969, 71.01384735107422, 71.08661651611328, 72.99311828613281, 73.02950286865234, 73.06588745117188, 75.00877380371094, 77.02442169189453, 81.07096862792969, 83.05023956298828, 85.1022720336914, 87.00877380371094, 87.08154296875, 89.02442169189453, 91.04006958007812, 95.05023956298828, 95.08661651611328, 97.02950286865234, 97.06588745117188, 97.1022720336914, 99.04515075683594, 99.08154296875, 99.117919921875, 101.02442169189453, 101.06079864501953, 101.0971908569336, 103.04006958007812, 105.05571746826172, 107.08661651611328, 109.06588745117188, 109.1022720336914, 111.04515075683594, 111.08154296875, 111.117919921875, 113.06079864501953, 113.0971908569336, 113.1335678100586, 115.04006958007812, 115.07644653320312, 115.11283874511719, 117.05571746826172, 119.07137298583984, 121.1022720336914, 123.117919921875, 125.06079864501953, 125.0971908569336, 125.1335678100586, 127.07644653320312, 127.11283874511719, 127.14922332763672, 129.05572509765625, 129.09210205078125, 129.1284942626953, 131.0713653564453, 133.08702087402344, 137.13357543945312, 139.07644653320312, 139.1492156982422, 141.09210205078125, 141.1284942626953, 141.1648712158203, 143.0713653564453, 143.14413452148438, 145.08702087402344, 147.10267639160156, 151.1492156982422, 153.1648712158203, 155.10775756835938, 155.14413452148438, 155.18052673339844, 157.08702087402344, 157.12339782714844, 159.10267639160156, 161.11831665039062, 165.1648712158203, 167.18052673339844, 171.10267639160156, 173.11831665039062, 175.13397216796875, 181.1597900390625, 183.17544555664062, 185.11831665039062, 185.1910858154297, 187.13397216796875, 193.1597900390625, 199.13397216796875, 201.1496124267578, 211.17034912109375, 213.1496124267578, 227.16526794433594, 229.18092346191406 ]
[ 0.009315996430814266, 0.0014945449074730277, 0.5635430812835693, 0.0014447267167270184, 0.005479997955262661, 0.0029890898149460554, 0.0010959996143355966, 0.004334180150181055, 0.005629452411085367, 0.015642903745174408, 0.004383998457342386, 0.004583271220326424, 0.0038858167827129364, 0.008419269695878029, 0.004134907387197018, 0.004035271238535643, 0.002839635359123349, 0.023962536826729774, 0.0626712515950203, 0.005031634587794542, 0.0009963632328435779, 0.0289443526417017, 0.0007970906444825232, 0.0012952722609043121, 0.001145817805081606, 0.003038907889276743, 0.007123997434973717, 0.00543017964810133, 0.008369451388716698, 0.0018930902006104589, 0.0006974542629905045, 0.0035370895639061928, 0.0003985453222412616, 0.0018930902006104589, 0.004085089545696974, 0.0025905445218086243, 0.008718178607523441, 0.008867633529007435, 0.0019927264656871557, 0.001544363098219037, 0.003287998726591468, 0.003935635089874268, 0.0019927264656871557, 0.0014945449074730277, 0.0001992726611206308, 0.013749812729656696, 0.000896726967766881, 0.0014447267167270184, 0.02301599085330963, 0.000896726967766881, 0.006177452392876148, 0.014198176562786102, 0.0015941812889650464, 0.0019927264656871557, 0.002191999228671193, 0.0013450904516503215, 0.0003985453222412616, 0.001145817805081606, 0.012055995874106884, 0.0014945449074730277, 0.0007970906444825232, 0.01494544930756092, 0.0022418173030018806, 0.0025407264474779367, 0.017834901809692383, 0.0018432720098644495, 0.0012454540701583028, 0.0020923628471791744, 0.005479997955262661, 0.0007472724537365139, 0.0045334529131650925, 0.0000498181652801577, 0.0064265429973602295, 0.00034872713149525225, 0.0006476361304521561, 0.008618541993200779, 0.0051810890436172485, 0.0005479998071677983, 0.0019429083913564682, 0.0012454540701583028, 0.002441090065985918, 0.012454540468752384, 0.0003985453222412616, 0.00034872713149525225, 0.014297813177108765, 0.002839635359123349, 0.0000996363305603154, 0.0023414536844938993, 0.0005978179397061467, 0.002391271758824587, 0.017984356731176376, 0.0028894534334540367, 0.002291635610163212, 0.0008469087770208716, 0.008767996914684772, 0.06212325021624565, 0.0028894534334540367, 0.10486723482608795, 0.001793453935533762, 0.0010959996143355966, 0.0016938175540417433, 0.002640362596139312, 0.10466796159744263, 0.0019927264656871557, 0.01409853994846344, 1 ]
10-20-40
cfm-predict 4
true
CCCCCCCCCCCC(O)C(=O)O
[M-H]-
Hydroxy fatty acids
557.144226
1
[ 75.0229263305664, 77.03858184814453, 79.05422973632812, 91.05422973632812, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.06478881835938, 99.08043670654297, 105.03349304199219, 107.04914093017578, 109.06478881835938, 111.08043670654297, 121.06478881835938, 123.04405975341797, 123.08043670654297, 127.03897094726562, 133.06478881835938, 135.0440673828125, 137.0233154296875, 137.05970764160156, 139.03897094726562, 139.0753631591797, 141.05462646484375, 149.05970764160156, 153.0182342529297, 155.0338897705078, 157.04954528808594, 159.0440673828125, 159.065185546875, 161.05970764160156, 179.0338897705078, 181.04954528808594, 193.04954528808594, 229.04954528808594, 231.065185546875, 243.065185546875, 245.08084106445312, 253.122314453125, 255.02879333496094, 257.0444641113281, 257.0808410644531, 259.0600891113281, 261.07574462890625, 271.0600891113281, 273.07574462890625, 275.0914001464844, 281.0444641113281, 283.0600891113281, 285.07574462890625, 287.0914001464844, 297.07574462890625, 299.0914001464844, 301.1070556640625, 309.03936767578125, 309.07574462890625, 311.0550231933594, 311.0914001464844, 313.0706481933594, 325.0706481933594, 343.0448303222656, 355.0448303222656, 357.06048583984375, 383.0914001464844, 399.0863037109375, 401.1019592285156, 403.11761474609375, 405.1332702636719, 417.06048583984375, 417.0968933105469, 419.0761413574219, 419.1125183105469, 421.091796875, 421.128173828125, 423.1074523925781, 427.08123779296875, 429.0968933105469, 431.0761413574219, 431.1125183105469, 433.055419921875, 435.071044921875, 437.0867004394531, 447.071044921875, 449.0867004394531, 451.10235595703125, 459.071044921875, 461.0867004394531, 463.10235595703125, 473.1230773925781, 477.1180114746094, 497.0867004394531, 499.10235595703125, 501.1180114746094, 503.1336669921875, 511.10235595703125, 511.13873291015625, 513.1179809570312, 515.1336669921875, 525.1179809570312, 527.1336669921875, 529.1492919921875, 539.1336669921875, 541.1129150390625, 555.1285400390625, 557.1442260742188 ]
[ 0.014748132787644863, 0.051331162452697754, 0.021499712020158768, 0.03375789895653725, 0.012689139693975449, 0.007230415474623442, 0.010294962674379349, 0.004453170113265514, 0.004884121939539909, 0.002825129311531782, 0.040222179144620895, 0.035816892981529236, 0.004548937082290649, 0.06789886951446533, 0.008714805357158184, 0.07465045154094696, 0.006607929710298777, 0.015370618551969528, 0.002920896280556917, 0.16883738338947296, 0.021020878106355667, 0.00023941774270497262, 0.00028730128542520106, 0.00014365064271260053, 0.0042137522250413895, 0.5804443359375, 0.07996552437543869, 0.026719018816947937, 0.0014843899989500642, 0.013167975470423698, 0.0039743343368172646, 0.003447615308687091, 0.008092319592833519, 0.0027772458270192146, 0.0044052861630916595, 0.0031124306842684746, 0.003351848339661956, 0.010055544786155224, 0.1004117950797081, 0.004979888908565044, 0.012689139693975449, 0.007278298959136009, 0.011923003010451794, 0.0042137522250413895, 0.030980655923485756, 0.023223521187901497, 0.013694694265723228, 0.020925110206007957, 0.077906534075737, 0.1595000922679901, 0.05966290086507797, 0.11013215780258179, 0.038019537925720215, 0.032656580209732056, 0.0019632254261523485, 0.046830110251903534, 0.005554491654038429, 0.0037349166814237833, 0.004932005424052477, 0.019584370777010918, 0.007230415474623442, 0.027820341289043427, 0.024420609697699547, 0.0651216208934784, 0.07129859924316406, 0.11913426220417023, 0.3928844928741455, 0.222227543592453, 0.001915341941639781, 0.009433059021830559, 0.0027772458270192146, 0.016711357980966568, 0.014939666725695133, 0.038211070001125336, 0.004884121939539909, 0.0036870331969112158, 0.043909214437007904, 0.0005267190281301737, 0.053342271596193314, 0.015179084613919258, 0.004022217821329832, 0.029113195836544037, 0.008379620499908924, 0.16515035927295685, 0.10941390693187714, 0.007852901704609394, 0.019297068938612938, 0.1200440526008606, 0.012449722737073898, 0.005698142107576132, 0.013024324551224709, 0.014891782775521278, 0.023415055125951767, 0.002825129311531782, 0.034284621477127075, 0.014173530042171478, 0.039982762187719345, 0.08389197289943695, 0.034667689353227615, 0.009480942040681839, 0.10778586566448212, 0.06421183794736862, 0.013311626389622688, 0.033135414123535156, 1 ]
10-20-40
cfm-predict 4
true
COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1
[M+H]+
Flavanones
279.159088
1
[ 53.03900146484375, 57.06999969482422, 65.03900146484375, 91.05400085449219, 95.04900360107422, 109.06500244140625, 115.05400085449219, 121.02899932861328, 128.06199645996094, 129.07000732421875, 149.0229949951172, 154.0780029296875, 165.07000732421875, 178.0780029296875 ]
[ 0.4779999852180481, 0.6019999980926514, 0.2199999988079071, 0.9399999976158142, 0.9430000185966492, 1, 0.24400000274181366, 0.4359999895095825, 0.4449999928474426, 0.2770000100135803, 0.9190000295639038, 0.20000000298023224, 0.43700000643730164, 0.5540000200271606 ]
75
LC-ESI-QFT
false
CCCCOC(=O)c1ccccc1C(=O)OCCCC
[M+H]+
Shikimic acids and derivatives
472.141998
1
[ 58.096580505371094, 67.48397064208984, 78.26863098144531, 91.05465698242188, 92.37876892089844, 103.05477142333984, 105.05753326416016, 105.070068359375, 107.97003936767578, 115.05436706542969, 117.05738830566406, 117.06993103027344, 118.06519317626953, 118.66020202636719, 119.08550262451172, 128.04937744140625, 129.0694580078125, 130.06529235839844, 131.0721893310547, 132.0809326171875, 133.05245971679688, 135.1168670654297, 142.06509399414062, 144.04457092285156, 144.08082580566406, 146.06027221679688, 146.0966033935547, 156.04412841796875, 157.0520782470703, 158.0602264404297, 160.0758056640625, 161.04684448242188, 169.0763702392578, 185.0713348388672, 186.05508422851562, 199.04981994628906, 199.0857696533203, 212.05841064453125, 230.09609985351562, 232.1115264892578, 244.11184692382812, 246.1265106201172, 256.1003112792969, 258.115966796875, 259.1226501464844, 261.13818359375, 269.1072998046875, 271.1227722167969, 273.1393737792969, 287.08209228515625, 287.1177978515625, 289.1332702636719, 305.1282653808594, 313.867431640625, 317.1281433105469, 343.1060791015625, 345.1233825683594, 352.36859130859375, 358.15521240234375, 472.142822265625 ]
[ 0.0020917493384331465, 0.0025792785454541445, 0.0019899732433259487, 0.0031244573183357716, 0.0023835552856326103, 0.003814827185124159, 0.003084600903093815, 0.04482991248369217, 0.00214584032073617, 0.026562869548797607, 0.01370775606483221, 0.06087638437747955, 0.0032817476894706488, 0.002177867805585265, 0.004575657192617655, 0.0311762485653162, 0.00860257726162672, 0.45109689235687256, 0.002657568082213402, 0.7610757946968079, 0.02602480724453926, 0.009137792512774467, 0.026698807254433632, 0.003168584080412984, 0.004394168499857187, 0.06996364891529083, 0.13827253878116608, 0.019676251336932182, 0.00394293712452054, 0.4925347566604614, 0.4337430000305176, 0.003140826942399144, 0.014821600168943405, 0.0040995157323777676, 0.1661214828491211, 0.015998074784874916, 0.0026226937770843506, 0.004923689179122448, 0.0027230463456362486, 0.008600442670285702, 0.005298766307532787, 0.004860346205532551, 0.011880766600370407, 0.0036013107746839523, 0.011260145343840122, 0.009468031115829945, 0.002911652671173215, 0.014689220115542412, 0.02310319058597088, 0.0025152238085865974, 0.013590321876108646, 0.042089786380529404, 0.19267509877681732, 0.0032091522589325905, 0.17907410860061646, 0.009933496825397015, 1, 0.002743686316534877, 0.012718463316559792, 0.019118262454867363 ]
null
Orbitrap
false
O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1
[M+H]+
null
454.186005
1
[ 50.41520309448242, 50.690216064453125, 51.806732177734375, 53.19743728637695, 54.98119354248047, 55.054561614990234, 55.43932342529297, 55.493621826171875, 55.54985046386719, 55.90924835205078, 56.36930465698242, 57.033721923828125, 57.070186614990234, 57.83994674682617, 58.97392654418945, 59.049434661865234, 59.84498596191406, 60.6046028137207, 62.302425384521484, 67.05439758300781, 69.03362274169922, 69.06999206542969, 69.22509002685547, 70.03694915771484, 71.04920959472656, 71.08563232421875, 71.85344696044922, 72.74920654296875, 73.06484985351562, 74.5525131225586, 75.82879638671875, 77.34587860107422, 77.42854309082031, 78.5994873046875, 79.05427551269531, 80.6595230102539, 81.0699234008789, 81.45172882080078, 82.95231628417969, 83.04922485351562, 83.08556365966797, 83.13546752929688, 85.02821350097656, 85.06490325927734, 85.10113525390625, 88.27297973632812, 89.05978393554688, 90.4307632446289, 91.28579711914062, 91.47551727294922, 91.63603973388672, 93.06995391845703, 95.04920959472656, 95.0855484008789, 97.06488800048828, 97.10128784179688, 97.42445373535156, 97.6656494140625, 97.8458251953125, 98.48389434814453, 99.07996368408203, 100.24519348144531, 101.85257720947266, 104.7445068359375, 105.0698471069336, 107.04924011230469, 107.08563232421875, 108.43474578857422, 109.06490325927734, 109.10125732421875, 109.728515625, 119.04927062988281, 119.2186279296875, 120.60042572021484, 121.02843475341797, 121.06488800048828, 122.3033447265625, 123.04408264160156, 123.08043670654297, 125.05974578857422, 125.09634399414062, 131.3807373046875, 133.06472778320312, 134.3363800048828, 135.0441436767578, 135.0805206298828, 136.11288452148438, 137.0233612060547, 137.05970764160156, 138.0268096923828, 139.0391845703125, 141.05508422851562, 143.08636474609375, 145.0649871826172, 145.84622192382812, 147.0440673828125, 147.08041381835938, 148.19091796875, 149.02340698242188, 149.059814453125, 151.03904724121094, 151.07537841796875, 152.04229736328125, 153.04840087890625, 153.05459594726562, 153.27967834472656, 155.06971740722656, 157.0647430419922, 159.04432678222656, 161.02325439453125, 161.0596466064453, 161.09625244140625, 163.03892517089844, 163.0754852294922, 163.11151123046875, 164.04241943359375, 165.0184326171875, 165.0544891357422, 167.03416442871094, 167.07073974609375, 169.01339721679688, 173.0597381591797, 174.0631103515625, 175.03916931152344, 175.0754852294922, 176.07872009277344, 176.63099670410156, 177.01828002929688, 177.05467224121094, 178.07763671875, 179.03392028808594, 179.07034301757812, 180.03695678710938, 180.07374572753906, 185.04217529296875, 185.05963134765625, 186.80630493164062, 187.07565307617188, 187.11160278320312, 188.08306884765625, 189.0183563232422, 189.05467224121094, 189.09121704101562, 190.8778533935547, 191.03387451171875, 191.07037353515625, 191.86859130859375, 193.0121612548828, 193.04977416992188, 193.08612060546875, 194.75665283203125, 195.02902221679688, 197.05975341796875, 199.07545471191406, 199.1117706298828, 200.84666442871094, 201.0547637939453, 201.09109497070312, 203.0340118408203, 203.0704345703125, 203.10684204101562, 204.03750610351562, 205.03956604003906, 205.0497589111328, 205.086181640625, 205.1224822998047, 206.05308532714844, 206.08949279785156, 207.0289306640625, 207.06515502929688, 209.04452514648438, 209.08154296875, 209.90338134765625, 213.05470275878906, 213.09100341796875, 213.18382263183594, 213.40061950683594, 213.41319274902344, 213.42477416992188, 213.43446350097656, 213.96351623535156, 214.05841064453125, 215.03378295898438, 215.07046508789062, 215.10667419433594, 217.04974365234375, 217.08583068847656, 217.1224822998047, 218.05340576171875, 219.02883911132812, 219.06536865234375, 220.06866455078125, 221.0446319580078, 221.0561065673828, 221.08106994628906, 222.0480194091797, 222.08450317382812, 223.06028747558594, 223.11279296875, 224.06394958496094, 225.05465698242188, 225.09109497070312, 227.0341339111328, 227.07046508789062, 227.10693359375, 229.04971313476562, 229.08651733398438, 229.123046875, 230.0533905029297, 231.06541442871094, 231.10110473632812, 231.13815307617188, 232.06857299804688, 233.0446014404297, 233.06948852539062, 233.08140563964844, 233.1174774169922, 234.12107849121094, 235.0602569580078, 237.0758819580078, 237.08963012695312, 238.0792236328125, 239.05487060546875, 239.10690307617188, 241.04942321777344, 241.08584594726562, 241.1226348876953, 243.0653533935547, 243.10157775878906, 244.06881713867188, 245.0445098876953, 245.08094787597656, 245.11727905273438, 246.3228302001953, 247.06024169921875, 248.0637664794922, 249.07647705078125, 249.09031677246094, 250.0795135498047, 251.0555877685547, 251.07025146484375, 253.0494384765625, 253.08566284179688, 254.0897979736328, 255.029052734375, 255.0654754638672, 255.1016387939453, 257.04461669921875, 257.08056640625, 257.1174621582031, 257.8963928222656, 259.06048583984375, 259.09661865234375, 259.1329650878906, 259.6318359375, 260.10028076171875, 260.73529052734375, 261.0760192871094, 261.1118469238281, 262.0788269042969, 263.0919494628906, 265.0708923339844, 265.08575439453125, 266.0745849609375, 267.06451416015625, 267.1017150878906, 268.10577392578125, 269.0810546875, 269.1172790527344, 270.0505676269531, 271.0238037109375, 271.0599060058594, 271.0966796875, 272.10211181640625, 273.03961181640625, 273.0758056640625, 273.0967102050781, 273.11212158203125, 274.11590576171875, 277.0708923339844, 277.0884704589844, 277.1071472167969, 277.14349365234375, 278.1102600097656, 279.0652770996094, 279.10174560546875, 280.0699462890625, 280.10467529296875, 281.04449462890625, 281.08074951171875, 282.084228515625, 283.0240173339844, 283.0597229003906, 283.09686279296875, 284.1004943847656, 285.0394287109375, 285.112060546875, 286.11566162109375, 287.0910339355469, 288.06268310546875, 289.07025146484375, 289.0869445800781, 291.10260009765625, 293.042724609375, 293.0808410644531, 294.0853271484375, 295.0601501464844, 295.0967102050781, 296.0658264160156, 296.10040283203125, 297.03955078125, 297.0757141113281, 297.1116943359375, 298.04705810546875, 299.01873779296875, 299.05474853515625, 299.0914611816406, 300.0950012207031, 301.0343017578125, 301.1071472167969, 302.1103820800781, 303.12347412109375, 304.1261291503906, 304.1681213378906, 304.1852111816406, 304.8686218261719, 305.0812072753906, 307.06011962890625, 307.09661865234375, 308.0647277832031, 308.10040283203125, 309.0396423339844, 309.0755310058594, 309.1112365722656, 310.04376220703125, 310.0811462402344, 310.1177673339844, 311.01885986328125, 311.05511474609375, 311.09136962890625, 312.0615234375, 312.0947570800781, 313.034912109375, 313.0704040527344, 313.107177734375, 314.0740051269531, 317.0297546386719, 317.0810241699219, 318.084228515625, 319.0978698730469, 319.11737060546875, 320.0998840332031, 320.1206970214844, 321.0412292480469, 321.0757751464844, 321.10888671875, 322.080322265625, 323.0564270019531, 323.0915222167969, 324.03009033203125, 324.06207275390625, 324.0952453613281, 325.0356140136719, 325.0707092285156, 325.10675048828125, 326.07470703125, 326.11090087890625, 327.0503234863281, 327.08740234375, 329.1382751464844, 330.14105224609375, 331.0577392578125, 333.076171875, 334.0456848144531, 334.08160400390625, 335.0915832519531, 336.09515380859375, 337.0708923339844, 337.1065673828125, 337.142822265625, 338.0746765136719, 338.1103820800781, 339.05145263671875, 339.08660888671875, 339.1094055175781, 340.0900573730469, 341.1017761230469, 342.10546875, 342.91705322265625, 343.046875, 345.0758972167969, 346.08111572265625, 347.0917053222656, 348.0630187988281, 348.09515380859375, 349.0714111328125, 349.10711669921875, 349.1437072753906, 350.0757141113281, 350.1111145019531, 350.14599609375, 351.0865478515625, 351.1127014160156, 351.1579284667969, 352.09039306640625, 353.1024169921875, 354.0787658691406, 354.1058044433594, 355.08135986328125, 355.10821533203125, 356.0842590332031, 356.11151123046875, 357.0971984863281, 359.12884521484375, 360.83831787109375, 361.0706787109375, 361.10711669921875, 361.1435852050781, 362.07550048828125, 362.1102600097656, 362.83966064453125, 363.0865478515625, 363.12335205078125, 364.09039306640625, 364.1266174316406, 365.0692443847656, 365.1022033691406, 365.138427734375, 366.0747985839844, 366.1056823730469, 366.14300537109375, 367.08160400390625, 367.1145324707031, 367.1225280761719, 368.0853576660156, 368.1204833984375, 369.0965270996094, 369.1237487792969, 370.100341796875, 371.0784606933594, 375.1235046386719, 377.10211181640625, 377.1383972167969, 378.1055908203125, 378.1417541503906, 379.0824890136719, 379.11859130859375, 379.15374755859375, 380.0850524902344, 380.12109375, 380.1575012207031, 381.09674072265625, 381.1328125, 381.1580505371094, 382.100341796875, 382.1358947753906, 383.10748291015625, 384.1172790527344, 387.1203308105469, 389.1382141113281, 390.14166259765625, 391.154052734375, 393.13348388671875, 394.13714599609375, 394.8447265625, 395.1123352050781, 395.1471862792969, 396.1164245605469, 396.14794921875, 397.0919189453125, 397.126220703125, 398.0951232910156, 398.1308898925781, 399.103759765625, 399.1343078613281, 401.13812255859375, 404.1207580566406, 405.13330078125, 406.1368103027344, 407.1490478515625, 408.15228271484375, 409.16094970703125, 410.167724609375, 411.1703796386719, 416.1583557128906, 417.1329040527344, 419.1487731933594, 420.1523742675781, 421.1297607421875, 421.1639709472656, 422.13629150390625, 422.167236328125, 423.14349365234375, 423.1722412109375, 424.1471862792969, 427.13885498046875, 434.16796875, 435.1435241699219, 435.17449951171875, 436.14654541015625, 437.1595153808594, 438.1625671386719, 452.1787109375, 452.21258544921875, 453.1529235839844, 453.18414306640625, 453.2233581542969, 454.1569519042969, 454.18951416015625, 455.1684265136719, 455.3332824707031, 455.37060546875 ]
[ 0.0007857300224713981, 0.0008163899765349925, 0.0008200799929909408, 0.0008316499879583716, 0.0008356199832633138, 0.013174409978091717, 0.0008076700032688677, 0.0009527099900878966, 0.0009599699988029897, 0.0007877799798734486, 0.0008725899970158935, 0.0010192899499088526, 0.008350430056452751, 0.0008800100185908377, 0.0009784300345927477, 0.10253936052322388, 0.0009391300263814628, 0.001331179984845221, 0.0008255700231529772, 0.01945522055029869, 0.31822657585144043, 0.12023691087961197, 0.001044810051098466, 0.0010661700507625937, 0.006142979953438044, 0.004822710063308477, 0.0009153099963441491, 0.0009541399776935577, 0.012569320388138294, 0.0009506599744781852, 0.0008812299929559231, 0.000809560006018728, 0.0007210199837572873, 0.001147200004197657, 0.012578019872307777, 0.0007998599903658032, 0.035043589770793915, 0.0009026500047184527, 0.0009210900170728564, 0.02688232995569706, 0.004999239929020405, 0.0009152099955826998, 0.001073510036803782, 0.0023628100752830505, 0.005207589827477932, 0.0008232999825850129, 0.01012916024774313, 0.0008225300116464496, 0.0009620399796403944, 0.0011463999981060624, 0.0008292400161735713, 0.005524950101971626, 0.014959529973566532, 0.010099159553647041, 0.020071880891919136, 0.030734200030565262, 0.0007300499710254371, 0.0009578100289218128, 0.0009043799946084619, 0.000775180000346154, 0.0018085200572386384, 0.0009029399952851236, 0.0010456700110808015, 0.0009259299840778112, 0.0012276399647817016, 0.04139595106244087, 0.005411809775978327, 0.0008729600231163204, 0.05326421931385994, 0.006749439984560013, 0.0008740900084376335, 0.006653680000454187, 0.0009468300268054008, 0.0009205599781125784, 0.004508600104600191, 0.011053849942982197, 0.0010721699800342321, 0.027853330597281456, 0.0011433899635449052, 0.03480897098779678, 0.0016817899886518717, 0.000950650020968169, 0.0032929000444710255, 0.000831830024253577, 0.04512371867895126, 0.023086639121174812, 0.0009975399589166045, 0.7550604343414307, 0.011845570057630539, 0.03755129873752594, 0.0014281099429354072, 0.0018836900126188993, 0.0012147199595347047, 0.002575010061264038, 0.0007466099923476577, 0.016935409978032112, 0.004276840016245842, 0.0008589400094933808, 0.0398842990398407, 0.0198955200612545, 0.16449135541915894, 0.007365029770880938, 0.001874470035545528, 0.0011069700121879578, 0.030001839622855186, 0.0010640800464898348, 0.001240969984792173, 0.0015290400478988886, 0.002752270083874464, 0.06827131658792496, 0.059849049896001816, 0.0008872600155882537, 0.04091951996088028, 0.026628859341144562, 0.0012245899997651577, 0.0008379900245927274, 0.003063489915803075, 0.00199732999317348, 0.007192139979451895, 0.0012620999477803707, 0.0036022800486534834, 0.05020618066191673, 0.025029320269823074, 0.018820330500602722, 0.060678880661726, 0.0011175799882039428, 0.0010036199819296598, 0.022562040016055107, 0.03530783951282501, 0.0008046500151976943, 0.0703221783041954, 0.08720420300960541, 0.0007528800051659346, 0.0028795599937438965, 0.004184059798717499, 0.006049249786883593, 0.0012568399542942643, 0.012793219648301601, 0.0046133301220834255, 0.0049093798734247684, 0.05016123875975609, 0.0439467690885067, 0.002764879958704114, 0.001025000005029142, 0.014224589802324772, 0.01723325066268444, 0.0007200000109151006, 0.0011788599658757448, 0.016772780567407608, 0.03618672117590904, 0.0010759499855339527, 0.015297959558665752, 0.011568809859454632, 0.006957729812711477, 0.0029038700740784407, 0.0009228300186805427, 0.039025988429784775, 0.01000302005559206, 0.12833255529403687, 0.05787162110209465, 0.004185429774224758, 0.008786629885435104, 0.001263170037418604, 0.26229631900787354, 0.11470449715852737, 0.007245339918881655, 0.05393724888563156, 0.006779809948056936, 0.047688569873571396, 0.00265393010340631, 0.003322459990158677, 0.0007224400178529322, 0.0007170499884523451, 0.13509322702884674, 0.00480009987950325, 0.0009752300102263689, 0.0171311404556036, 0.04716145992279053, 0.018163470551371574, 0.0013287699548527598, 0.0008965199813246727, 0.016652649268507957, 0.002722359960898757, 0.02597793936729431, 0.008451339788734913, 0.06257759779691696, 0.006409639958292246, 0.011748800054192543, 0.0028200598899275064, 0.004869330208748579, 0.19195719063282013, 0.048528630286455154, 0.2503657341003418, 0.001165800029411912, 0.163026824593544, 0.025818560272455215, 0.00803321972489357, 0.05814503878355026, 0.0010393400443717837, 0.004538480192422867, 0.011388810351490974, 0.0035605099983513355, 0.0007873899885453284, 0.008971819654107094, 0.005532950162887573, 0.12261702865362167, 0.001222230028361082, 0.0010580599773675203, 0.03186120092868805, 0.6316912770271301, 0.0013521600048989058, 0.0007589900051243603, 0.09300961345434189, 0.012853159569203854, 0.0014027199940755963, 0.01429011020809412, 0.07080245018005371, 0.0038544898852705956, 0.027763690799474716, 0.033889759331941605, 0.006992239970713854, 0.00633847014978528, 0.0010298299603164196, 0.009000520221889019, 0.011527669616043568, 0.01501861959695816, 0.004942679777741432, 0.0953712910413742, 0.006198190152645111, 0.032489579170942307, 0.012884380295872688, 0.03685085102915764, 0.0035227499902248383, 0.000898790021892637, 0.46087023615837097, 0.09344621002674103, 0.10363932698965073, 0.0037590099964290857, 0.007804640103131533, 0.001014919951558113, 0.004196280147880316, 0.0073243398219347, 0.01954190991818905, 0.001181420055218041, 0.005122609902173281, 0.00491086021065712, 0.02653989940881729, 0.02477945014834404, 0.004329469986259937, 0.011949989944696426, 0.0008936200174503028, 0.029229799285531044, 0.11938627064228058, 0.03625639155507088, 0.00114180997479707, 0.012375789694488049, 0.0009421400027349591, 0.01951269991695881, 0.0008334500016644597, 0.0011932200286537409, 0.0011621200246736407, 0.05606923997402191, 0.022005250677466393, 0.005084360018372536, 0.0027891199570149183, 0.030592260882258415, 0.001612700056284666, 0.013375859707593918, 0.0011624799808487296, 0.0011662000324577093, 0.005439210217446089, 0.0028556999750435352, 0.0183513592928648, 0.0030524900648742914, 0.005426980089396238, 0.029759909957647324, 0.0008252700208686292, 0.07921109348535538, 0.010116290301084518, 0.0007240999839268625, 0.007370559964329004, 0.06478913873434067, 0.004764390178024769, 0.005094800144433975, 0.01675049029290676, 0.0020638499408960342, 0.0010657899547368288, 0.000887650006916374, 0.03042892925441265, 0.05453234165906906, 0.0019978201016783714, 0.01851842924952507, 0.004468569997698069, 0.07146594673395157, 0.004645280074328184, 0.015851149335503578, 0.13632413744926453, 0.041379790753126144, 0.0029317298904061317, 0.004480320028960705, 0.0052874102257192135, 0.0010330099612474442, 0.001742859953083098, 0.027966760098934174, 0.063190758228302, 0.005944829899817705, 0.03753964975476265, 0.05324428156018257, 0.0034687300212681293, 0.006994809955358505, 0.04270365834236145, 0.036041561514139175, 0.001245700055733323, 0.023068789392709732, 0.02331686019897461, 0.01769411936402321, 0.04009079933166504, 0.0010337199782952666, 0.012747109867632389, 0.37140578031539917, 0.07030423730611801, 0.08889131993055344, 0.010737850330770016, 0.002463409909978509, 0.0013591200113296509, 0.0011355200549587607, 0.015202740207314491, 0.02985863946378231, 0.06926850974559784, 0.011768730357289314, 0.011062219738960266, 0.21572549641132355, 0.1173042580485344, 0.01314536016434431, 0.038046788424253464, 0.028183309361338615, 0.0009807100286707282, 0.00949523039162159, 0.02472594939172268, 0.10530076920986176, 0.0035675200633704662, 0.009777840226888657, 0.0019362400053068995, 0.017464710399508476, 0.014823599718511105, 0.001945320051163435, 0.0008954799850471318, 0.03766733035445213, 0.0013071600114926696, 0.01604386977851391, 0.10338491946458817, 0.0036681699566543102, 0.01116062980145216, 0.005430739838629961, 0.15800487995147705, 0.0008154800161719322, 0.02602965012192726, 0.009413840249180794, 0.21259772777557373, 0.000925389991607517, 0.005208650138229132, 0.04455837979912758, 0.0037847000639885664, 0.3096308410167694, 0.03555205091834068, 0.12225083261728287, 0.001405389979481697, 0.044721849262714386, 0.05542052909731865, 0.024328190833330154, 0.000751490006223321, 0.0008339700289070606, 0.01315871998667717, 0.0013304599560797215, 0.0013634200440719724, 0.19089454412460327, 0.06477378308773041, 0.4209181070327759, 0.13298548758029938, 0.0032877500634640455, 0.09540069848299026, 0.02778634987771511, 0.008181620389223099, 0.29858678579330444, 0.0014904000563547015, 0.04882802069187164, 0.05291682109236717, 0.015433399938046932, 0.0012400300474837422, 0.0012015999527648091, 0.08731631934642792, 0.025912819430232048, 0.09176582843065262, 0.0013182100374251604, 0.05048270896077156, 0.09960214793682098, 0.048974230885505676, 0.007952599786221981, 0.017230160534381866, 0.042123958468437195, 0.0010562300449237227, 0.2549341917037964, 0.006884959992021322, 0.00754126999527216, 0.06380888819694519, 0.18208658695220947, 0.0011547500034794211, 0.2079858034849167, 0.05810784175992012, 0.07041964679956436, 0.004037289880216122, 0.0010308000491932034, 0.0020038699731230736, 0.008180459961295128, 0.004257849883288145, 0.04421190172433853, 0.014617320150136948, 0.014943229965865612, 0.009281620383262634, 0.0008906900184229016, 0.0007332200184464455, 0.5307195782661438, 0.028967969119548798, 0.13801343739032745, 0.0026399900671094656, 0.004814870189875364, 0.5489392280578613, 0.040583930909633636, 0.0019808600191026926, 0.1054750308394432, 0.0035347400698810816, 1, 0.02103422023355961, 0.024478450417518616, 0.1560276746749878, 0.10582830756902695, 0.059306800365448, 0.04085281118750572, 0.003264450002461672, 0.0020629100035876036, 0.0025872699916362762, 0.05862635001540184, 0.041852131485939026, 0.06916970014572144, 0.011642719618976116, 0.1151341125369072, 0.11201666295528412, 0.1044049933552742, 0.03810733184218407, 0.03555747866630554, 0.02930212952196598, 0.20539350807666779, 0.05492192134261131, 0.0011875199852511287, 0.04674243927001953, 0.008997740224003792, 0.001326689962297678, 0.0020709300879389048, 0.0008375999750569463, 0.025564279407262802, 0.0012570900144055486, 0.028834139928221703, 0.1041981503367424, 0.051151011139154434, 0.014776090160012245, 0.030415719375014305, 0.047637179493904114, 0.15606139600276947, 0.001637649955227971, 0.3582059442996979, 0.18346573412418365, 0.08818648755550385, 0.05185525864362717, 0.01439104974269867, 0.0007682000286877155, 0.0018376900115981698, 0.0011341599747538567, 0.08169946074485779, 0.03388674929738045, 0.14545203745365143, 0.039554670453071594, 0.003637830028310418, 0.03527747094631195, 0.012316489592194557, 0.000986750004813075, 0.01911053992807865, 0.06362879276275635, 0.008989829570055008, 0.019760699942708015, 0.07792709767818451, 0.0008049900061450899, 0.050070978701114655, 0.26592588424682617, 0.011309590190649033, 0.04677189886569977, 0.0008546600001864135, 0.05476640909910202, 0.10641852766275406, 0.03260966017842293, 0.027999380603432655, 0.16421256959438324, 0.027490559965372086, 0.09423217177391052, 0.0010600000387057662, 0.10077255964279175, 0.0579315684735775, 0.002655870048329234, 0.026823220774531364, 0.003139429958537221, 0.018778430297970772, 0.000938389974180609, 0.006201540119946003 ]
null
ESI-QFT
false
CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2
[M+H4N]+
Coumaronochromones
312.972809
-1
[ 118.99359893798828, 246.98080444335938, 268.9827880859375, 269.9862976074219, 312.97100830078125 ]
[ 0.015015015378594398, 0.015015015378594398, 1, 0.06406406313180923, 0.0200200192630291 ]
10 eV
LC-ESI-QTOF
false
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
[M-H]-
null
139.039993
1
[ 78.98400115966797, 98.9749984741211, 100.98999786376953, 120.92400360107422, 138.93499755859375, 139.0540008544922 ]
[ 0.019999999552965164, 0.04899999871850014, 0.06700000166893005, 0.14300000667572021, 1, 0.1940000057220459 ]
null
Orbitrap
false
O=C(O)c1ccccc1O
[M+H]+
Simple phenolic acids
765.479431
-1
[ 59.011940002441406, 71.0133285522461, 75.8333969116211, 89.02162170410156, 97.03043365478516, 100.69233703613281, 101.02459716796875, 102.02601623535156, 105.0466537475586, 113.02424621582031, 119.03323364257812, 143.03224182128906, 144.03627014160156, 145.0481719970703, 161.0478973388672, 457.3485412597656, 527.3958740234375 ]
[ 0.12612612545490265, 0.12012012302875519, 0.10210210084915161, 0.10810811072587967, 0.10210210084915161, 0.09609609842300415, 0.12012012302875519, 0.12612612545490265, 0.09609609842300415, 1, 0.24024024605751038, 0.1501501500606537, 0.12612612545490265, 0.09609609842300415, 0.15615615248680115, 0.10210210084915161, 0.16816817224025726 ]
6V
LC-ESI-QTOF
false
C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C
[M-H]-
Dammarane and Protostane triterpenoids
749.666443
-1
[ 44.998199462890625, 47.013851165771484, 59.013851165771484, 61.02949905395508, 71.01384735107422, 73.02950286865234, 75.04515075683594, 85.02950286865234, 87.04515075683594, 99.04515075683594, 101.06079864501953, 103.07644653320312, 109.1022720336914, 111.117919921875, 113.06079864501953, 115.07644653320312, 117.09210205078125, 123.117919921875, 125.1335678100586, 127.07644653320312, 127.11283874511719, 127.14922332763672, 129.09210205078125, 131.10775756835938, 133.10226440429688, 135.117919921875, 137.09718322753906, 137.13357543945312, 139.1128387451172, 139.1492156982422, 141.09210205078125, 141.1648712158203, 143.10775756835938, 145.12339782714844, 153.09210205078125, 155.10775756835938, 155.18052673339844, 157.12339782714844, 159.13905334472656, 161.13357543945312, 163.1492156982422, 165.1648712158203, 167.18052673339844, 169.12339782714844, 169.1961669921875, 171.13905334472656, 173.15469360351562, 183.13905334472656, 183.21182250976562, 185.15469360351562, 191.14413452148438, 193.1597900390625, 193.1961669921875, 195.17544555664062, 197.15469360351562, 197.1910858154297, 197.2274627685547, 199.17034912109375, 201.18600463867188, 207.13905334472656, 209.15469360351562, 211.17034912109375, 211.2431182861328, 213.18600463867188, 215.20164489746094, 219.17544555664062, 221.1910858154297, 223.17034912109375, 223.2067413330078, 225.18600463867188, 225.22239685058594, 227.20164489746094, 229.21730041503906, 235.17034912109375, 237.18600463867188, 237.22239685058594, 239.20164489746094, 241.21730041503906, 243.2329559326172, 249.18600463867188, 251.20164489746094, 253.21730041503906, 255.2329559326172, 257.21221923828125, 257.24859619140625, 265.21728515625, 267.1965637207031, 267.2329406738281, 269.21221923828125, 269.24859619140625, 271.2278747558594, 271.2642517089844, 277.21728515625, 279.2329406738281, 281.24859619140625, 283.2642517089844, 285.2799072265625, 287.2227783203125, 293.24859619140625, 295.2278747558594, 295.2642517089844, 297.2071228027344, 297.2435302734375, 297.2799072265625, 299.2591552734375, 299.2955627441406, 311.2227783203125, 311.2591552734375, 313.2384338378906, 313.2748107910156, 315.25408935546875, 329.2697448730469, 331.2853698730469, 409.33233642578125, 459.3843688964844, 461.4000244140625, 463.4156799316406, 473.4000244140625, 475.4156799316406, 477.3949279785156, 477.4313049316406, 479.41058349609375, 479.44696044921875, 481.4262390136719, 483.44189453125, 485.45751953125, 491.41058349609375, 493.4262390136719, 495.44189453125, 497.45751953125, 499.4731750488281, 505.4262390136719, 507.4054870605469, 507.44189453125, 509.421142578125, 509.45751953125, 511.4367980957031, 511.4731750488281, 513.4524536132812, 513.4888305664062, 515.4680786132812, 521.421142578125, 523.4368286132812, 525.4524536132812, 527.4680786132812, 529.4837646484375, 533.45751953125, 535.4732055664062, 537.4160766601562, 537.4888305664062, 539.4317016601562, 539.5044555664062, 541.4473876953125, 541.5201416015625, 543.4630126953125, 545.4786376953125, 549.4524536132812, 551.4317016601562, 551.4680786132812, 553.4473876953125, 553.4837646484375, 555.4630126953125, 555.4993896484375, 557.4786376953125, 557.5150756835938, 559.4943237304688, 565.4473876953125, 567.4630126953125, 569.4786376953125, 571.4943237304688, 573.5099487304688, 579.4630126953125, 581.4786376953125, 583.4943237304688, 585.5099487304688, 587.525634765625, 593.4786376953125, 595.4943237304688, 597.5099487304688, 599.525634765625, 601.541259765625, 607.4943237304688, 609.5099487304688, 611.525634765625, 613.541259765625, 615.556884765625, 635.525634765625, 637.541259765625, 639.556884765625, 641.5725708007812, 649.541259765625, 651.556884765625, 653.5725708007812, 663.556884765625, 667.5881958007812, 671.6195068359375, 677.5725708007812, 679.5881958007812, 681.6038818359375, 683.6195068359375, 685.6351318359375, 691.5881958007812, 693.6038818359375, 721.6351318359375, 731.6558837890625, 747.6508178710938, 749.6664428710938 ]
[ 0.024064503610134125, 0.002067397115752101, 0.10924126207828522, 0.007814761251211166, 0.01703535206615925, 0.033822618424892426, 0.005623320117592812, 0.0028943559154868126, 0.007773413322865963, 0.0045069255866110325, 0.0072358897887170315, 0.0025635724887251854, 0.009179242886602879, 0.004920405335724354, 0.0036799670197069645, 0.008931155316531658, 0.003266487503424287, 0.01418234407901764, 0.00810419674962759, 0.0038867066614329815, 0.0038040108047425747, 0.010502377524971962, 0.0033491833601146936, 0.0032251395750790834, 0.009013851173222065, 0.00785610917955637, 0.014058300293982029, 0.002977052005007863, 0.004672317765653133, 0.0017779615009203553, 0.02030183933675289, 0.008269588463008404, 0.03373992070555687, 0.004052098374813795, 0.0231548473238945, 0.10597477853298187, 0.005623320117592812, 0.0873682051897049, 0.0028943559154868126, 0.0043001859448850155, 0.0043001859448850155, 0.004589621443301439, 0.008310936391353607, 0.012156295590102673, 0.01856522634625435, 0.0032251395750790834, 0.0027703121304512024, 0.011784163303673267, 0.005168492905795574, 0.003845358733087778, 0.010791813023388386, 0.007194541860371828, 0.0037626628763973713, 0.19627869129180908, 0.0059954519383609295, 0.04395286366343498, 0.013562125153839588, 0.0037626628763973713, 0.0038867066614329815, 0.033863965421915054, 0.015009303577244282, 0.055447593331336975, 0.018730618059635162, 0.28827786445617676, 0.0109572047367692, 0.007814761251211166, 0.006657018791884184, 0.02782716602087021, 0.16183584928512573, 0.08889807760715485, 0.026462683454155922, 0.10733926296234131, 0.003597270930185914, 0.017118047922849655, 0.05978912487626076, 0.06227000057697296, 0.29522430896759033, 0.5040314197540283, 0.03448418527841568, 0.011990903876721859, 0.032292742282152176, 0.1615050584077835, 1, 0.027206946164369583, 0.046599131077528, 0.009923506528139114, 0.007153193932026625, 0.1017986387014389, 0.027951208874583244, 0.06396526843309402, 0.012941906228661537, 0.005251188762485981, 0.004052098374813795, 0.051560886204242706, 0.09687823057174683, 0.04556543380022049, 0.02857142873108387, 0.008683067746460438, 0.010667769238352776, 0.018151747062802315, 0.033615875989198685, 0.017820963636040688, 0.02365102246403694, 0.016663221642374992, 0.057514987885951996, 0.006946454290300608, 0.01980566419661045, 0.0033491833601146936, 0.050609882920980453, 0.013851560652256012, 0.011784163303673267, 0.010998552665114403, 0.002522224560379982, 0.005747363902628422, 0.002067397115752101, 0.004548273514956236, 0.017945006489753723, 0.0009510027011856437, 0.009799462743103504, 0.021459583193063736, 0.04370477423071861, 0.031093653291463852, 0.014347735792398453, 0.04122389853000641, 0.01285921037197113, 0.013231341727077961, 0.04035559296607971, 0.1636965125799179, 0.14790159463882446, 0.021459583193063736, 0.01310729794204235, 0.016415134072303772, 0.015050651505589485, 0.028984908014535904, 0.005127144977450371, 0.04705395922064781, 0.02294810861349106, 0.010378333739936352, 0.0068224105052649975, 0.010750465095043182, 0.006657018791884184, 0.012652470730245113, 0.005416580475866795, 0.024312591180205345, 0.005416580475866795, 0.01120529230684042, 0.025056853890419006, 0.05168492719531059, 0.007773413322865963, 0.0912962555885315, 0.009220590814948082, 0.02319619618356228, 0.013892908580601215, 0.014347735792398453, 0.009303287602961063, 0.007649369537830353, 0.01261112280189991, 0.02654537931084633, 0.023485630750656128, 0.03034939058125019, 0.048997312784194946, 0.02472607046365738, 0.006946454290300608, 0.015422782860696316, 0.011908208020031452, 0.017655571922659874, 0.03113500028848648, 0.03365722671151161, 0.024850113317370415, 0.0070291501469910145, 0.013727516867220402, 0.02803390473127365, 0.03287161514163017, 0.012569774873554707, 0.006698366720229387, 0.007608021609485149, 0.020715318620204926, 0.018441181629896164, 0.011122596450150013, 0.010585073381662369, 0.0033078354317694902, 0.02009510062634945, 0.02493280917406082, 0.010378333739936352, 0.005581972189247608, 0.0109572047367692, 0.0070291501469910145, 0.006987802218645811, 0.00636758329346776, 0.004217490088194609, 0.010998552665114403, 0.021004755049943924, 0.004424229729920626, 0.005623320117592812, 0.004424229729920626, 0.005085797049105167, 0.0072358897887170315, 0.007194541860371828, 0.00487905740737915, 0.003638619091361761, 0.004548273514956236, 0.006284887436777353, 0.004796361550688744, 0.005830059759318829, 0.038494933396577835, 0.009055199101567268, 0.6743022799491882 ]
10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC
[M-H]-
Triacylglycerols
425.159485
1
[ 41.03858184814453, 43.054229736328125, 45.03348922729492, 59.04914093017578, 61.064788818359375, 65.03858184814453, 67.05422973632812, 81.06987762451172, 83.04914093017578, 85.06478881835938, 91.05422973632812, 109.06478881835938, 111.08043670654297, 113.05970764160156, 115.07536315917969, 137.05970764160156, 139.0753631591797, 161.05970764160156, 163.0753631591797, 165.09100341796875, 179.0702667236328, 189.05462646484375, 191.0702667236328, 195.1015625, 205.04954528808594, 231.065185546875, 237.1121368408203, 247.09649658203125, 261.07574462890625, 263.0914001464844, 265.1070556640625, 281.0808410644531, 283.09649658203125, 287.0914001464844, 289.1070556640625, 297.07574462890625, 311.0914001464844, 313.1070556640625, 315.1227111816406, 319.09649658203125, 321.1121520996094, 323.0914001464844, 323.1277770996094, 325.1070556640625, 327.1227111816406, 337.1070556640625, 339.1227111816406, 341.1019592285156, 341.1383361816406, 343.08123779296875, 351.0863037109375, 351.1227111816406, 353.1019592285156, 355.11761474609375, 357.0968933105469, 359.1125183105469, 363.1227111816406, 365.1019592285156, 367.08123779296875, 367.11761474609375, 369.0968933105469, 369.1332702636719, 371.1488952636719, 375.1227111816406, 379.11761474609375, 381.0968933105469, 381.1332702636719, 383.1125183105469, 385.128173828125, 391.11761474609375, 393.0968933105469, 393.1332702636719, 395.1488952636719, 397.16455078125, 405.1332702636719, 407.1488952636719, 409.128173828125, 423.1438293457031, 425.15948486328125 ]
[ 0.004890667274594307, 0.005173598416149616, 0.003718524007126689, 0.0004850248515140265, 0.001131724682636559, 0.0109938969835639, 0.004243967588990927, 0.016692938283085823, 0.00044460612116381526, 0.00012125621287850663, 0.0012125622015446424, 0.006184067111462355, 0.007275372743606567, 0.0037993614096194506, 0.006871185265481472, 0.003556848969310522, 0.005375692155212164, 0.005658623296767473, 0.027605997398495674, 0.0007679560221731663, 0.006749929394572973, 0.0006062811007723212, 0.00012125621287850663, 0.0005254435818642378, 0.008892122656106949, 0.009821753017604351, 0.003193080425262451, 0.010428034700453281, 0.0054565295577049255, 0.04931085929274559, 0.001293399604037404, 0.007558303885161877, 0.005214017350226641, 0.009660078212618828, 0.011640596203505993, 0.012974414974451065, 0.009498403407633305, 0.03346671536564827, 0.014591164886951447, 0.002101774327456951, 0.007437048014253378, 0.006709510460495949, 0.0099025908857584, 0.06462956219911575, 0.015399538911879063, 0.08374762535095215, 0.11794187873601913, 0.029384423047304153, 0.021624024957418442, 0.006466998253017664, 0.04138878732919693, 0.014995351433753967, 0.0332242026925087, 0.01742047630250454, 0.03783193975687027, 0.0012125622015446424, 0.0010104684624820948, 0.10577584058046341, 0.04975546523928642, 0.06386160850524902, 0.13103754818439484, 0.01495493296533823, 0.002142193028703332, 0.005294854752719402, 0.029546096920967102, 0.12060951441526413, 0.039125338196754456, 0.044703125953674316, 0.04886625334620476, 0.00800290983170271, 0.046239037066698074, 0.13140131533145905, 0.05642455816268921, 0.03803403303027153, 0.02853562869131565, 0.07331959158182144, 0.1329372227191925, 0.40944182872772217, 1 ]
10-20-40
cfm-predict 4
true
COc1ccc(-c2cc(=O)c3c4c(c(OC)c(OC)c3o2)C=CC(C)(C)O4)cc1OC
[M+H]+
Flavones
637.177429
-1
[ 253.05099487304688, 268.0450134277344, 283.0589904785156, 284.0610046386719, 285.0539855957031, 285.0679931640625 ]
[ 0.010999999940395355, 0.010999999940395355, 1, 0.16500000655651093, 0.017999999225139618, 0.039000000804662704 ]
30 eV
LC-ESI-QTOF
false
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1
[M+CHO2]-
Flavones
247.123001
1
[ 204.07261657714844, 204.08865356445312, 205.0804443359375, 205.0949249267578, 206.09542846679688, 219.09779357910156, 220.11293029785156, 230.0882568359375, 231.09188842773438, 232.0992889404297, 233.10391235351562, 234.10154724121094, 234.11557006835938, 245.0980682373047, 245.11105346679688, 246.10482788085938, 246.11553955078125, 247.0845184326172, 247.12290954589844 ]
[ 0.014000000432133675, 0.00800000037997961, 0.004999999888241291, 0.03500000014901161, 0.014000000432133675, 0.006000000052154064, 0.006000000052154064, 0.007000000216066837, 0.5230000019073486, 1, 0.12800000607967377, 0.008999999612569809, 0.009999999776482582, 0.007000000216066837, 0.03099999949336052, 0.01899999938905239, 0.057999998331069946, 0.00800000037997961, 0.734000027179718 ]
null
qTof
false
Cc1c2cc[nH]cc2c(C)c2c1nc1ccccc12
[M+H]+
Carboline alkaloids
379.202728
-1
[ 41.00328826904297, 43.01893997192383, 59.013851165771484, 61.02949905395508, 120.04548645019531, 122.06114196777344, 134.06114196777344, 136.07679748535156, 138.09243774414062, 202.1237335205078, 232.09791564941406, 242.11865234375, 244.13429260253906, 246.1499481201172, 273.1608581542969, 289.1710205078125, 295.14520263671875, 297.1608581542969, 299.176513671875, 305.16595458984375, 307.14520263671875, 307.18157958984375, 309.1608581542969, 317.16595458984375, 319.14520263671875, 319.18157958984375, 321.1608581542969, 323.176513671875, 325.192138671875, 333.1608581542969, 335.176513671875, 337.15576171875, 337.192138671875, 345.1608581542969, 347.176513671875, 349.15576171875, 349.192138671875, 350.1761779785156, 351.1714172363281, 351.2077941894531, 352.19183349609375, 353.18707275390625, 361.15576171875, 361.192138671875, 363.1714172363281, 375.1714172363281, 377.18707275390625, 379.2027282714844 ]
[ 0.4607866406440735, 0.01456564012914896, 0.9539308547973633, 0.0030364852864295244, 0.002562034409493208, 0.006072970572859049, 0.00028467050287872553, 0.0023248090874403715, 0.0015656877076253295, 0.008255444467067719, 0.005693410057574511, 0.008872230537235737, 0.01105470396578312, 0.002040138468146324, 0.005693410057574511, 0.0006642311345785856, 0.006499976385384798, 0.01504009123891592, 0.0011861270759254694, 0.02917872555553913, 0.0006642311345785856, 0.026948805898427963, 0.0018978032749146223, 0.006499976385384798, 0.0004270057543180883, 0.05067134648561478, 0.009062010794878006, 0.009346681647002697, 0.005978080444037914, 0.0005218958831392229, 0.04478815943002701, 0.008160553872585297, 0.09052521735429764, 0.0024671442806720734, 0.02030649594962597, 0.008350334130227566, 0.008350334130227566, 0.004364947788417339, 0.01475542038679123, 0.00028467050287872553, 0.0033686007373034954, 0.006499976385384798, 0.0217298474162817, 0.004981733858585358, 0.024244436994194984, 0.028467049822211266, 0.3587322533130646, 1 ]
10-20-40
cfm-predict 4
true
CC=C1CN2C3CC45c6cc(OC)ccc6N(C)C4C2CC1C3C5OC(C)=O
[M-H]-
Corynanthe type
641.353149
1
[ 43.01784133911133, 53.03858184814453, 57.03348922729492, 57.069881439208984, 59.04914093017578, 59.08552932739258, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.04914093017578, 71.08553314208984, 73.06478881835938, 75.04405975341797, 81.06987762451172, 83.08553314208984, 85.02841186523438, 87.04405975341797, 89.05970764160156, 91.05422973632812, 93.06987762451172, 95.08553314208984, 97.10118103027344, 99.04405975341797, 99.08043670654297, 99.11682891845703, 101.05970764160156, 101.0960922241211, 103.07536315917969, 103.11174011230469, 105.05461883544922, 105.09101104736328, 107.04914093017578, 107.08553314208984, 109.02841186523438, 109.06478881835938, 109.10118103027344, 111.04405975341797, 111.08043670654297, 113.05970764160156, 113.0960922241211, 115.07536315917969, 115.11174011230469, 117.05461883544922, 117.09101104736328, 119.07026672363281, 121.08592224121094, 123.08043670654297, 125.02332305908203, 125.0960922241211, 127.07536315917969, 127.11174011230469, 129.05462646484375, 131.0702667236328, 131.14303588867188, 133.08592224121094, 139.0753631591797, 141.09100341796875, 143.10665893554688, 145.04954528808594, 145.122314453125, 147.065185546875, 149.08084106445312, 149.09608459472656, 151.1117401123047, 155.0702667236328, 167.0338897705078, 167.10665893554688, 169.04954528808594, 169.122314453125, 171.065185546875, 173.08084106445312, 175.09649658203125, 177.09100341796875, 177.1121368408203, 179.10665893554688, 181.122314453125, 183.1015625, 185.08084106445312, 185.11721801757812, 187.09649658203125, 187.13287353515625, 191.0702667236328, 191.10665893554688, 193.08592224121094, 193.122314453125, 195.065185546875, 195.1015625, 195.13795471191406, 197.08084106445312, 197.11721801757812, 197.1536102294922, 199.09649658203125, 199.13287353515625, 201.1121368408203, 205.08592224121094, 207.1015625, 207.13795471191406, 209.11721801757812, 209.1536102294922, 211.13287353515625, 213.07574462890625, 213.1485137939453, 215.09140014648438, 215.16416931152344, 219.1015625, 221.11721801757812, 223.09649658203125, 223.13287353515625, 225.1485137939453, 227.12779235839844, 227.16416931152344, 229.1434326171875, 229.17982482910156, 231.15908813476562, 233.10195922851562, 235.09649658203125, 237.1121368408203, 239.12779235839844, 241.1434326171875, 243.15908813476562, 245.10195922851562, 245.1383514404297, 245.17474365234375, 247.1540069580078, 251.14891052246094, 257.1019592285156, 259.11761474609375, 261.1332702636719, 263.1488952636719, 265.16455078125, 275.1125183105469, 293.21112060546875, 303.1074523925781, 311.2216796875, 313.091796875, 313.2373352050781, 315.1074523925781, 317.1230773925781, 319.13873291015625, 319.1903991699219, 321.1543884277344, 321.2060546875, 323.1700439453125, 323.2216796875, 325.2373352050781, 327.1074523925781, 327.25299072265625, 329.1230773925781, 329.2686462402344, 331.13873291015625, 333.1543884277344, 335.1700439453125, 335.2216796875, 337.16455078125, 337.1856994628906, 337.2373352050781, 339.1802062988281, 339.25299072265625, 341.1230773925781, 341.19586181640625, 341.2686462402344, 343.13873291015625, 345.1543884277344, 349.2373352050781, 351.21661376953125, 355.1751403808594, 357.1907653808594, 359.1336669921875, 361.1493225097656, 361.2009582519531, 363.21661376953125, 365.23223876953125, 367.2478942871094, 369.2635498046875, 371.1700439453125, 371.2792053222656, 373.1856994628906, 373.29486083984375, 383.2428283691406, 385.1856994628906, 385.25848388671875, 391.2115173339844, 393.2271728515625, 395.2428283691406, 397.1856994628906, 397.25848388671875, 399.20135498046875, 399.27410888671875, 401.18060302734375, 401.21697998046875, 403.2326354980469, 405.248291015625, 407.2639465332031, 409.25848388671875, 413.21697998046875, 415.1962585449219, 417.2119140625, 423.25885009765625, 427.1962585449219, 429.2119140625, 431.2275695800781, 437.2533874511719, 465.248291015625, 467.2639465332031, 469.27960205078125, 471.22247314453125, 471.29522705078125, 473.2381286621094, 473.3108825683594, 493.27960205078125, 495.29522705078125, 497.3108825683594, 499.3265380859375, 507.29522705078125, 509.3108825683594, 511.3265380859375, 519.2588500976562, 521.2745361328125, 523.2901611328125, 525.3057861328125, 527.2487182617188, 529.2643432617188, 531.2799682617188, 533.295654296875, 535.2901611328125, 537.2694091796875, 537.3057861328125, 539.2850952148438, 539.3214721679688, 541.3007202148438, 543.3163452148438, 545.25927734375, 547.27490234375, 549.29052734375, 549.3057861328125, 551.2850952148438, 553.3007202148438, 555.3163452148438, 569.33203125, 579.3163452148438, 581.295654296875, 581.33203125, 583.27490234375, 583.311279296875, 585.29052734375, 585.3269653320312, 587.3062133789062, 589.3218383789062, 591.3375244140625, 595.311279296875, 597.3269653320312, 599.3425903320312, 609.3269653320312, 611.3062133789062, 611.3425903320312, 623.3425903320312, 639.3375244140625, 641.3531494140625 ]
[ 0.15468962490558624, 0.0007663738797418773, 0.0386134535074234, 0.02717679738998413, 0.013205211609601974, 0.02688203752040863, 0.016211755573749542, 0.13104993104934692, 0.0705653503537178, 0.7264634966850281, 0.03767022490501404, 0.0781111866235733, 0.12598007917404175, 0.004067676607519388, 0.15740139782428741, 0.017272887751460075, 0.006956316530704498, 0.10234038531780243, 0.08265047520399094, 0.6803041696548462, 0.8762011528015137, 0.30678534507751465, 0.039733536541461945, 0.023993397131562233, 0.0754583477973938, 0.06543654203414917, 0.015622236765921116, 0.04946058988571167, 0.010493426583707333, 0.043919116258621216, 0.014737959019839764, 0.005364617332816124, 0.05240818113088608, 0.23787066340446472, 0.02688203752040863, 0.03159818425774574, 0.7266403436660767, 0.12580321729183197, 0.5838589668273926, 0.08577492088079453, 0.1862878054380417, 0.005718328058719635, 0.06520073115825653, 0.012379885651171207, 0.06797146797180176, 0.0029475917108356953, 0.3429817855358124, 0.08777928352355957, 0.11548664420843124, 0.05635795369744301, 0.017980309203267097, 0.2421741485595703, 0.1643577218055725, 0.0037139656487852335, 0.011023993603885174, 0.14348876476287842, 0.23887284100055695, 0.05482520908117294, 0.031775038689374924, 0.005128809716552496, 0.03937982767820358, 0.032659318298101425, 0.04238637164235115, 0.05724223330616951, 0.036196429282426834, 0.01968991383910179, 0.09561987966299057, 0.03454577550292015, 0.16459353268146515, 0.43724575638771057, 0.3984554708003998, 0.03808288648724556, 0.04085362330079079, 0.06042563170194626, 0.043978068977594376, 0.0310676172375679, 0.01491481438279152, 0.10127925127744675, 0.014679007232189178, 0.043919116258621216, 0.005069857928901911, 0.020809998735785484, 0.23669162392616272, 0.04244532063603401, 0.07598891854286194, 0.09538406878709793, 0.03071390651166439, 0.1759122759103775, 0.5449507832527161, 0.21871131658554077, 0.1433708667755127, 0.19984672963619232, 0.14036431908607483, 0.03389730677008629, 0.029711725190281868, 0.161115363240242, 0.06408064812421799, 0.06667453050613403, 0.07610682398080826, 0.49837881326675415, 0.014855862595140934, 0.09214171767234802, 0.1329953372478485, 0.021694276481866837, 0.03354359418153763, 0.003537110285833478, 0.005836231634020805, 0.13606083393096924, 0.3965100646018982, 0.14773330092430115, 0.1661262810230255, 0.33726346492767334, 0.011613511480391026, 0.19283145666122437, 0.09538406878709793, 0.01155455969274044, 0.003360254690051079, 0.044626541435718536, 0.26345574855804443, 0.4676649272441864, 0.044037021696567535, 0.07828804105520248, 0.021222660318017006, 0.020809998735785484, 0.023934446275234222, 0.23150385916233063, 0.03472262993454933, 0.05482520908117294, 0.05800860747694969, 0.03171608969569206, 0.19171136617660522, 0.021871130913496017, 0.016447562724351883, 0.08583387732505798, 0.015386429615318775, 0.024818724021315575, 0.08465483784675598, 0.006013087462633848, 0.027530508115887642, 0.02664623036980629, 0.036550138145685196, 0.025526145473122597, 0.025290338322520256, 0.03908506780862808, 0.0760478675365448, 0.024406060576438904, 0.02310911938548088, 0.03065495565533638, 0.014502151869237423, 0.12203030288219452, 0.023462830111384392, 0.016329659149050713, 0.04138419032096863, 0.12497789412736893, 0.0159759484231472, 0.01951305754482746, 0.507457435131073, 0.05087543651461601, 0.07357189059257507, 0.08884041756391525, 0.020692095160484314, 0.2849731743335724, 0.4012261927127838, 0.009844956919550896, 0.028591640293598175, 0.21163709461688995, 0.14496256411075592, 0.02641042321920395, 0.02664623036980629, 0.01939515396952629, 0.018216118216514587, 0.06755880266427994, 0.06378588825464249, 0.03083181008696556, 0.03065495565533638, 0.01851087622344494, 0.12173554301261902, 0.017921358346939087, 0.05087543651461601, 0.008312208577990532, 0.07522254437208176, 0.016919177025556564, 0.012438837438821793, 0.020809998735785484, 0.14549313485622406, 0.06319636851549149, 0.36844897270202637, 0.04215056449174881, 0.051759712398052216, 0.03324883431196213, 0.05794965475797653, 0.028945351019501686, 0.015916995704174042, 0.07463302463293076, 0.10705653578042984, 0.12875081598758698, 0.16972233355045319, 0.003537110285833478, 0.017096033319830894, 0.023462830111384392, 0.010670281946659088, 0.028002122417092323, 0.0004126628628000617, 0.028178976848721504, 0.04191475734114647, 0.0005305665545165539, 0.01155455969274044, 0.024818724021315575, 0.04946058988571167, 0.02629251964390278, 0.025172434747219086, 0.02711784467101097, 0.024582915008068085, 0.04668985307216644, 0.05960030481219292, 0.028414785861968994, 0.013205211609601974, 0.09237752854824066, 0.09473560005426407, 0.027884218841791153, 0.02352178283035755, 0.05618109926581383, 0.02299121581017971, 0.006248894613236189, 0.054648350924253464, 0.028473736718297005, 0.02257855422794819, 0.03372044861316681, 0.011023993603885174, 0.0827094241976738, 0.005482520908117294, 0.0072510759346187115, 0.06201733276247978, 0.021458469331264496, 0.05293874815106392, 0.06637977063655853, 0.010257619433104992, 0.026056712493300438, 0.05063962563872337, 0.004480339586734772, 0.011141897179186344, 0.11354123800992966, 0.05818546190857887, 0.10275305062532425, 0.07492778450250626, 0.040264103561639786, 0.032246652990579605, 0.027353651821613312, 0.04132523760199547, 0.03142132982611656, 0.15215468406677246, 0.03825974091887474, 0.12326829135417938, 0.021812180057168007, 0.03130342438817024, 0.328715443611145, 0.0531156063079834, 1 ]
10-20-40
cfm-predict 4
true
CCC(C)C(CCC(=O)OCC(OC(C)=O)C1(C)CC(=O)OCC1OC(C)=O)OC1C2C=CC(C)CC2OC(COC)C1OC
[M+H]+
null
229.015121
-1
[ 25.00836944580078, 32.980438232421875, 39.02402114868164, 49.00836944580078, 56.980438232421875, 63.02402114868164, 68.98043823242188, 70.99609375, 73.00836944580078, 75.02401733398438, 77.0396728515625, 80.98043823242188, 82.99609375, 85.0117416381836, 87.02401733398438, 88.95252227783203, 92.98043823242188, 94.99609375, 97.0117416381836, 104.98043823242188, 106.99609375, 109.0117416381836, 111.02401733398438, 112.95252227783203, 113.0396728515625, 118.99609375, 121.0117416381836, 126.96817016601562, 127.0553207397461, 128.98382568359375, 130.99609375, 133.01173400878906, 138.96817016601562, 145.01173400878906, 147.0273895263672, 150.96817016601562, 152.98382568359375, 154.9994659423828, 157.01173400878906, 159.0273895263672, 161.0430450439453, 162.96817016601562, 164.98382568359375, 169.01173400878906, 174.96817016601562, 176.98382568359375, 178.99609375, 178.9994659423828, 188.98382568359375, 193.01173400878906, 195.0273895263672, 200.98382568359375, 202.9994659423828, 212.98382568359375, 226.9994659423828, 229.01512145996094 ]
[ 0.004002477508038282, 0.10287320613861084, 0.027064373716711998, 0.03387811407446861, 0.06694620847702026, 0.07433173060417175, 0.19840854406356812, 0.09706008434295654, 0.012340973131358624, 0.0037642349489033222, 0.031257446855306625, 0.20812883973121643, 0.07761947810649872, 0.005003097001463175, 0.011245056055486202, 0.0010006193770095706, 0.0047172061167657375, 0.1437080055475235, 0.12164673209190369, 0.023300137370824814, 0.5089340806007385, 0.05760709196329117, 0.00976795144379139, 0.004431314766407013, 0.00090532231843099, 0.0011912136105820537, 0.44780102372169495, 0.029494449496269226, 0.000667079642880708, 0.0008576738182455301, 0.2969933748245239, 0.08524324744939804, 0.015295182354748249, 0.412636399269104, 0.08924572169780731, 0.07333111017942429, 0.0631343200802803, 0.005098394118249416, 0.00619431072846055, 0.12655453383922577, 0.009386762976646423, 0.02544432319700718, 0.30514127016067505, 0.2232334315776825, 0.01777290739119053, 0.01105446182191372, 0.015962261706590652, 0.06642206758260727, 0.11435650289058685, 0.006241959519684315, 0.09072282910346985, 0.00090532231843099, 0.5180826187133789, 0.08448086678981781, 0.12865106761455536, 1 ]
10-20-40
cfm-predict 4
true
C=Cc1ccc(-c2ccc(C#CC)s2)s1
[M-H]-
Oxygenated hydrocarbons
405.228271
-1
[ 41.00328826904297, 43.01893997192383, 45.03459167480469, 55.01893997192383, 59.013851165771484, 61.02949905395508, 73.02950286865234, 75.04515075683594, 83.01384735107422, 85.02950286865234, 87.04515075683594, 97.02950286865234, 99.04515075683594, 101.06079864501953, 107.01384735107422, 109.02950286865234, 111.04515075683594, 113.06079864501953, 115.07644653320312, 125.06079864501953, 127.04006958007812, 127.07644653320312, 139.04006958007812, 141.05572509765625, 143.0713653564453, 153.05572509765625, 171.0662841796875, 173.08192443847656, 187.0975799560547, 191.14413452148438, 193.1597900390625, 203.14413452148438, 217.12339782714844, 219.13905334472656, 219.17544555664062, 221.15469360351562, 223.17034912109375, 235.17034912109375, 243.13905334472656, 245.15469360351562, 247.17034912109375, 249.18600463867188, 251.20164489746094, 261.1860046386719, 271.17034912109375, 273.1860046386719, 275.20166015625, 283.17034912109375, 285.1860046386719, 287.20166015625, 297.1496276855469, 299.165283203125, 301.180908203125, 303.1965637207031, 305.21221923828125, 311.165283203125, 313.180908203125, 315.1965637207031, 317.17584228515625, 317.21221923828125, 325.180908203125, 327.1601867675781, 327.1965637207031, 329.17584228515625, 329.21221923828125, 331.19146728515625, 333.2071228027344, 335.2227783203125, 341.17584228515625, 343.19146728515625, 345.2071228027344, 347.1864013671875, 347.2227783203125, 355.19146728515625, 357.2071228027344, 359.2227783203125, 361.2020568847656, 363.21771240234375, 373.2020568847656, 375.21771240234375, 377.23333740234375, 387.21771240234375, 389.19696044921875, 403.2126159667969, 405.228271484375 ]
[ 0.34876665472984314, 0.02930000051856041, 0.00039999998989515007, 0.01496666669845581, 1, 0.0015333333285525441, 0.0047333333641290665, 0.0004333333345130086, 0.0008333333535119891, 0.0006666666595265269, 0.0013000000035390258, 0.0049333334900438786, 0.008366666734218597, 0.0008333333535119891, 0.0008666666690260172, 0.003933333326131105, 0.0012000000569969416, 0.002266666619107127, 0.0009666666737757623, 0.0004333333345130086, 0.00026666666963137686, 0.0008666666690260172, 0.01503333356231451, 0.003966666758060455, 0.005866666790097952, 0.0018666667165234685, 0.00019999999494757503, 0.0019000000320374966, 0.00143333338201046, 0.0010333333630114794, 0.0006333333440124989, 0.005966666620224714, 0.003599999938160181, 0.003000000026077032, 0.0010000000474974513, 0.0018333332845941186, 0.0012666666880249977, 0.0030666666571050882, 0.0010666666785255075, 0.0033666666131466627, 0.0034666666761040688, 0.003100000089034438, 0.0010000000474974513, 0.0011666666250675917, 0.003566666739061475, 0.010133333504199982, 0.006500000134110451, 0.001366666634567082, 0.004600000102072954, 0.024266665801405907, 0.0026333334390074015, 0.0013333333190530539, 0.10393333435058594, 0.022633332759141922, 0.02250000089406967, 0.007633333560079336, 0.003433333244174719, 0.03856666758656502, 0.003633333370089531, 0.0047333333641290665, 0.0010333333630114794, 0.006733333226293325, 0.0026000000070780516, 0.0063333334401249886, 0.00143333338201046, 0.034466665238142014, 0.03099999949336052, 0.002133333357051015, 0.0006666666595265269, 0.009466666728258133, 0.01743333414196968, 0.0018333332845941186, 0.0005333333392627537, 0.0023666666820645332, 0.0027000000700354576, 0.0016333333915099502, 0.0010999999940395355, 0.023366667330265045, 0.005100000184029341, 0.00039999998989515007, 0.0004666666791308671, 0.00706666661426425, 0.004533333238214254, 0.0005333333392627537, 0.026799999177455902 ]
10-20-40
cfm-predict 4
true
COC(=O)C=C(CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C)COC(C)=O
[M-H]-
Norlabdane diterpenoids
441.191864
-1
[ 39.02402114868164, 41.00328826904297, 43.01893997192383, 57.03459167480469, 57.07096862792969, 59.05023956298828, 67.0553207397461, 69.03459167480469, 83.05023956298828, 85.06588745117188, 87.04515075683594, 89.06079864501953, 93.03459167480469, 95.05023956298828, 97.06588745117188, 99.08154296875, 101.06079864501953, 103.07644653320312, 105.03459167480469, 107.05023956298828, 109.06588745117188, 111.08154296875, 113.0971908569336, 117.03459167480469, 119.05023956298828, 121.02950286865234, 121.06588745117188, 123.04515075683594, 123.08154296875, 125.06079864501953, 135.04515075683594, 139.07644653320312, 187.04006958007812, 187.07644653320312, 189.09210205078125, 205.08702087402344, 217.08702087402344, 219.0662841796875, 231.10267639160156, 233.08192443847656, 233.11831665039062, 243.0662841796875, 245.08192443847656, 247.0975799560547, 253.05062866210938, 255.0662841796875, 257.0819396972656, 259.09759521484375, 261.11322021484375, 271.0611877441406, 281.0455627441406, 283.0611877441406, 285.07684326171875, 287.0924987792969, 293.0455627441406, 293.1394348144531, 295.0611877441406, 295.09759521484375, 295.15509033203125, 297.07684326171875, 299.0924987792969, 299.1288757324219, 307.0611877441406, 309.07684326171875, 309.11322021484375, 311.0924987792969, 311.1288757324219, 313.0717468261719, 313.108154296875, 315.08740234375, 317.1030578613281, 319.09759521484375, 321.07684326171875, 321.11322021484375, 321.1343688964844, 323.0924987792969, 323.1288757324219, 325.0717468261719, 325.108154296875, 325.14453125, 327.08740234375, 327.1238098144531, 333.11322021484375, 333.1343688964844, 335.0924987792969, 335.1288757324219, 335.1500244140625, 337.108154296875, 337.14453125, 339.1238098144531, 341.1394348144531, 349.108154296875, 351.1238098144531, 353.1394348144531, 355.11871337890625, 355.15509033203125, 357.1343688964844, 363.1238098144531, 365.1394348144531, 369.0979919433594, 371.1136169433594, 373.1292724609375, 375.1449279785156, 381.1343688964844, 383.1136169433594, 383.1500244140625, 385.1292724609375, 395.1864013671875, 397.1292724609375, 399.1449279785156, 399.1813049316406, 401.16058349609375, 405.1707458496094, 409.1656494140625, 413.19696044921875, 423.1813049316406, 425.16058349609375, 439.1762390136719, 441.19189453125 ]
[ 0.0289552453905344, 0.041692767292261124, 0.1441497802734375, 0.6925593614578247, 0.010649404488503933, 0.04649544134736061, 0.011554256081581116, 0.04127514362335205, 0.012737523764371872, 0.06514929980039597, 0.030277719721198082, 0.011067028157413006, 0.523978590965271, 0.04329365864396095, 0.00960534531623125, 0.027493562549352646, 0.025892671197652817, 0.02603187784552574, 0.030625740066170692, 0.09535741806030273, 0.1822231560945511, 0.14825642108917236, 0.1542423665523529, 0.005916336085647345, 0.3278346061706543, 0.006612375378608704, 0.040091875940561295, 0.02310851216316223, 0.026867125183343887, 0.01823623664677143, 0.03514999523758888, 0.006890791468322277, 0.10503236949443817, 0.019906731322407722, 0.022342868149280548, 0.11978840082883835, 0.008770097978413105, 0.02373494766652584, 0.012598315253853798, 0.12194612622261047, 0.020324354991316795, 0.040439896285533905, 0.12660959362983704, 0.21716433763504028, 0.048931580036878586, 0.07642514258623123, 0.5115194320678711, 0.40384215116500854, 0.0364028662443161, 0.03306187689304352, 0.15605206787586212, 0.44114986062049866, 0.4520776867866516, 0.11512494087219238, 0.07844365388154984, 0.08150622993707657, 0.37071067094802856, 0.004593860823661089, 0.022203661501407623, 0.6271316409111023, 0.11415048688650131, 0.024222176522016525, 0.02143801748752594, 0.16245563328266144, 0.012807127088308334, 0.3929143249988556, 0.027493562549352646, 0.03243544325232506, 0.024848612025380135, 0.021855641156435013, 0.01120623666793108, 0.016148116439580917, 0.002366534434258938, 0.09807197004556656, 0.019280295819044113, 0.11373285949230194, 0.07969652861356735, 0.0171921756118536, 0.028398413211107254, 0.1413656324148178, 0.02700633369386196, 0.004176237154752016, 0.08784019201993942, 0.012528711929917336, 0.16558781266212463, 0.40070995688438416, 0.04190158098936081, 0.9354771375656128, 0.059998609125614166, 0.4151875972747803, 0.019906731322407722, 0.06333959847688675, 0.826198935508728, 0.6933249831199646, 0.08589127659797668, 0.0289552453905344, 0.011971879750490189, 0.053803857415914536, 0.38268253207206726, 0.02046356163918972, 0.016983363777399063, 0.019001878798007965, 0.004315445199608803, 0.008909306488931179, 0.006473167799413204, 0.07503306120634079, 0.0011136633111163974, 0.0020185145549476147, 0.009466137737035751, 0.006125147920101881, 0.06375721842050552, 0.02568385936319828, 0.08951068669557571, 0.032644253224134445, 0.15486879646778107, 0.195099875330925, 0.007586830761283636, 0.049558013677597046, 1 ]
10-20-40
cfm-predict 4
true
CC(C)=CCc1c(O)c(CC(O)C(C)(C)O)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
[M-H]-
Flavanones
383.206421
1
[ 29.0385799407959, 31.017839431762695, 33.03348922729492, 39.02293014526367, 41.00218963623047, 41.03858184814453, 43.01784133911133, 43.054229736328125, 44.997108459472656, 45.03348922729492, 45.069881439208984, 47.012760162353516, 47.04914093017578, 53.03858184814453, 55.01784133911133, 57.03348922729492, 57.069881439208984, 59.012760162353516, 59.04914093017578, 59.08552932739258, 61.028411865234375, 61.064788818359375, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.01275634765625, 71.08553314208984, 73.02841186523438, 73.06478881835938, 75.04405975341797, 79.01783752441406, 81.03349304199219, 83.04914093017578, 85.02841186523438, 85.06478881835938, 87.04405975341797, 87.08043670654297, 89.05970764160156, 89.0960922241211, 95.01275634765625, 95.04914093017578, 97.02841186523438, 97.06478881835938, 99.04405975341797, 99.08043670654297, 101.05970764160156, 103.07536315917969, 105.09101104736328, 107.04914093017578, 109.02841186523438, 109.06478881835938, 111.04405975341797, 111.08043670654297, 113.05970764160156, 115.07536315917969, 117.09101104736328, 123.0076675415039, 123.04405975341797, 123.08043670654297, 125.02332305908203, 125.05970764160156, 125.0960922241211, 127.03897094726562, 127.07536315917969, 127.11174011230469, 129.05462646484375, 129.09100341796875, 131.0702667236328, 131.10665893554688, 133.122314453125, 135.0440673828125, 137.05970764160156, 139.0753631591797, 141.05462646484375, 141.09100341796875, 145.08592224121094, 151.03897094726562, 151.0753631591797, 153.0182342529297, 153.05462646484375, 153.09100341796875, 155.0338897705078, 155.0702667236328, 155.10665893554688, 157.04954528808594, 157.08592224121094, 157.122314453125, 159.065185546875, 159.1015625, 161.11721801757812, 163.13287353515625, 167.0702667236328, 171.1015625, 173.11721801757812, 181.04954528808594, 181.08592224121094, 183.065185546875, 183.1015625, 185.08084106445312, 185.11721801757812, 187.13287353515625, 195.1015625, 197.11721801757812, 201.1121368408203, 203.0702667236328, 203.12779235839844, 205.122314453125, 221.08084106445312, 221.11721801757812, 223.09649658203125, 223.13287353515625, 225.1121368408203, 225.1485137939453, 227.12779235839844, 227.16416931152344, 229.1434326171875, 229.17982482910156, 231.15908813476562, 233.08084106445312, 233.11721801757812, 233.17474365234375, 235.09649658203125, 235.13287353515625, 237.1121368408203, 237.1485137939453, 239.12779235839844, 239.16416931152344, 247.09649658203125, 249.1121368408203, 251.09140014648438, 251.12779235839844, 253.1070556640625, 253.1434326171875, 255.12269592285156, 255.15908813476562, 257.1383361816406, 257.17474365234375, 259.15399169921875, 259.1903991699219, 261.1121520996094, 263.1277770996094, 265.1070556640625, 265.1434326171875, 267.1227111816406, 267.1590881347656, 269.1383361816406, 269.17474365234375, 271.15399169921875, 279.1227111816406, 281.1383361816406, 283.15399169921875, 285.1696472167969, 287.185302734375, 295.11761474609375, 297.1332702636719, 299.1488952636719, 301.16455078125, 309.1696472167969, 317.17474365234375, 319.1903991699219, 321.2060546875, 325.128173828125, 333.1696472167969, 335.185302734375, 337.16455078125, 337.2009582519531, 339.1438293457031, 339.1802062988281, 339.21661376953125, 341.15948486328125, 343.1751403808594, 347.185302734375, 351.1802062988281, 353.19586181640625, 355.2115173339844, 365.19586181640625, 381.1907653808594, 383.2064208984375 ]
[ 0.012739207595586777, 0.00033377838553860784, 0.00022251890914049, 0.020916778594255447, 0.03321094810962677, 0.7246328592300415, 0.1973186433315277, 0.7561192512512207, 0.04010903462767601, 0.03187583386898041, 0.0010013350984081626, 0.0036159323062747717, 0.0015576323494315147, 0.008678237907588482, 0.008400089107453823, 0.04255674406886101, 0.5644192099571228, 0.02408767305314541, 0.024810858070850372, 0.0018357810331508517, 0.034601692110300064, 0.005562972743064165, 0.14263463020324707, 0.0476190485060215, 0.10436137020587921, 0.0027814863715320826, 0.37299734354019165, 0.019859813153743744, 0.034323543310165405, 0.024866487830877304, 0.008566978387534618, 0.038718290627002716, 0.02447708137333393, 0.0030040054116398096, 0.18880729377269745, 0.04444815218448639, 0.015075656585395336, 0.005006675608456135, 0.008733867667615414, 0.03170894458889961, 0.014352469705045223, 0.06491989642381668, 0.0032821539789438248, 0.03688250854611397, 0.004951045848429203, 0.011292834766209126, 0.06736759841442108, 0.0006675567710772157, 0.0080106807872653, 0.06069203466176987, 0.046506453305482864, 0.05607476457953453, 0.003226524218916893, 0.0010569648584350944, 0.00172452162951231, 0.00033377838553860784, 0.003226524218916893, 0.007621272932738066, 0.0033377837389707565, 0.017412105575203896, 0.0027814863715320826, 0.042779259383678436, 0.10680907964706421, 0.02163996361196041, 0.013406764715909958, 0.03170894458889961, 0.04344681650400162, 0.00027814865461550653, 0.003727191826328635, 0.0059523810632526875, 0.0007231864728964865, 0.007064975332468748, 0.003727191826328635, 0.015409435145556927, 0.0003894080873578787, 0.013573653995990753, 0.006786826997995377, 0.026090342551469803, 0.011014685966074467, 0.014519358985126019, 0.00862260814756155, 0.0038940811064094305, 0.039330217987298965, 0.27859368920326233, 0.05223631486296654, 0.01112594548612833, 0.02097240835428238, 0.0357142873108387, 0.02102803811430931, 0.027703605592250824, 0.006174899637699127, 0.009512683376669884, 0.027703605592250824, 0.01718958653509617, 0.003727191826328635, 0.001168224262073636, 0.02408767305314541, 0.004784156568348408, 0.03293279930949211, 0.02158433385193348, 0.0007231864728964865, 0.003226524218916893, 0.014686248265206814, 0.005340454168617725, 0.014741878025233746, 0.002892745891585946, 0.018413439393043518, 0.048064086586236954, 0.00044503781828098, 0.08172006905078888, 0.0030040054116398096, 0.04322429746389389, 0.007955051027238369, 0.04094348102807999, 0.019247885793447495, 0.0005562973092310131, 0.0018914107931777835, 0.0026702270843088627, 0.02191811241209507, 0.0006119270110502839, 0.004116599913686514, 0.013629283756017685, 0.01173787284642458, 0.012016021646559238, 0.0332665778696537, 0.01001335121691227, 0.011682243086397648, 0.012906096875667572, 0.016522029414772987, 0.015465064905583858, 0.029261237010359764, 0.06252781301736832, 0.10525144636631012, 0.05134623870253563, 0.0453382283449173, 0.02041611075401306, 0.16688919067382812, 0.006008010823279619, 0.055295951664447784, 0.21817979216575623, 1, 0.008678237907588482, 0.2049955427646637, 0.014352469705045223, 0.0031708944588899612, 0.05223631486296654, 0.0028371161315590143, 0.01874721795320511, 0.032098352909088135, 0.8054072260856628, 0.11882510036230087, 0.006619937717914581, 0.009345794096589088, 0.01457498874515295, 0.039663996547460556, 0.2767578959465027, 0.033711615949869156, 0.00973520241677761, 0.010569648817181587, 0.018357809633016586, 0.016800178214907646, 0.011570983566343784, 0.002892745891585946, 0.0013907431857660413, 0.012405429035425186, 0.00745438365265727, 0.013351134955883026, 0.061860259622335434, 0.03282153978943825, 0.014741878025233746, 0.005117935128509998, 0.009012016467750072, 0.051179349422454834, 0.11237204819917679, 0.06258344650268555, 0.1705051213502884, 0.01001335121691227, 0.35953494906425476 ]
10-20-40
cfm-predict 4
true
C=C1C(=O)OC2C(O)C(C)C3C(OC(=O)CC(C)C)CC(O)C3(C)C(O)C12
[M+H]+
Pseudoguaiane sesquiterpenoids
617.295654
1
[ 39.02293014526367, 43.01784133911133, 45.03348922729492, 47.04914093017578, 55.01784133911133, 55.054229736328125, 57.03348922729492, 59.04914093017578, 61.028411865234375, 63.04405975341797, 65.03858184814453, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.08553314208984, 73.02841186523438, 75.04405975341797, 77.03858184814453, 79.05422973632812, 81.06987762451172, 83.04914093017578, 85.02841186523438, 85.06478881835938, 87.04405975341797, 89.05970764160156, 91.05422973632812, 97.02841186523438, 99.0076675415039, 99.04405975341797, 101.02332305908203, 101.05970764160156, 103.03897094726562, 105.05461883544922, 105.09101104736328, 111.0076675415039, 111.08043670654297, 113.02332305908203, 113.05970764160156, 115.03897094726562, 115.07536315917969, 117.05461883544922, 119.07026672363281, 121.02841186523438, 121.08592224121094, 123.04405975341797, 127.03897094726562, 129.05462646484375, 131.04913330078125, 137.0233154296875, 139.03897094726562, 141.05462646484375, 143.0702667236328, 145.08592224121094, 147.0440673828125, 149.05970764160156, 153.05462646484375, 155.0702667236328, 159.0440673828125, 161.05970764160156, 163.0753631591797, 165.05462646484375, 173.0233154296875, 175.03897094726562, 177.05462646484375, 179.0702667236328, 181.08592224121094, 191.0338897705078, 193.04954528808594, 195.065185546875, 197.08084106445312, 205.08592224121094, 221.08084106445312, 223.0601043701172, 223.09649658203125, 225.07574462890625, 225.1121368408203, 227.09140014648438, 227.12779235839844, 229.1434326171875, 239.09140014648438, 241.1070556640625, 245.1383514404297, 275.0914001464844, 277.1070556640625, 279.1227111816406, 281.1383361816406, 291.1227111816406, 307.15399169921875, 335.1488952636719, 337.16455078125, 339.1802062988281, 341.19586181640625, 377.19586181640625, 379.2115173339844, 381.2271728515625, 387.1438293457031, 389.15948486328125, 391.1751403808594, 391.2115173339844, 393.1907653808594, 393.2271728515625, 395.2428283691406, 397.2009582519531, 401.19586181640625, 403.2115173339844, 407.2428283691406, 415.2115173339844, 417.2271728515625, 419.2064208984375, 419.2428283691406, 421.2220764160156, 421.25848388671875, 423.23773193359375, 425.2533874511719, 427.26904296875, 433.2220764160156, 435.23773193359375, 441.248291015625, 455.2064208984375, 455.2428283691406, 457.2220764160156, 457.25848388671875, 459.23773193359375, 459.27410888671875, 461.2533874511719, 469.2220764160156, 471.23773193359375, 473.2533874511719, 475.2326354980469, 477.248291015625, 479.2064208984375, 479.2639465332031, 481.2220764160156, 481.27960205078125, 483.23773193359375, 485.2533874511719, 487.2326354980469, 489.248291015625, 491.2639465332031, 497.21697998046875, 499.2326354980469, 499.26904296875, 501.2119140625, 501.248291015625, 501.28466796875, 503.2275695800781, 503.2639465332031, 505.24322509765625, 505.27960205078125, 507.25885009765625, 507.29522705078125, 509.2533874511719, 513.2119140625, 513.248291015625, 515.2275390625, 515.263916015625, 517.2432250976562, 517.2796020507812, 519.2588500976562, 519.2952270507812, 521.2745361328125, 523.232666015625, 525.248291015625, 527.2275390625, 529.2068481445312, 529.2432250976562, 529.2796020507812, 531.2224731445312, 531.2588500976562, 533.2380981445312, 533.2745361328125, 535.2537841796875, 537.248291015625, 537.2694091796875, 539.263916015625, 539.2850952148438, 541.2432250976562, 541.2796020507812, 543.2588500976562, 543.2952270507812, 545.2745361328125, 551.263916015625, 555.2588500976562, 557.2745361328125, 559.2174072265625, 561.2330322265625, 563.2487182617188, 569.2380981445312, 569.2745361328125, 571.2537841796875, 571.2901611328125, 573.2694091796875, 573.3057861328125, 575.2850952148438, 581.2745361328125, 585.2694091796875, 587.2487182617188, 587.2850952148438, 589.2643432617188, 589.3007202148438, 591.2799682617188, 599.2850952148438, 601.2643432617188, 615.2799682617188, 617.295654296875 ]
[ 0.030368955805897713, 0.350486159324646, 0.012476135045289993, 0.00008879811502993107, 0.014030102640390396, 0.06855214387178421, 0.1287572681903839, 0.012298539280891418, 0.003241131315007806, 0.000044399057514965534, 0.013364116661250591, 0.027039026841521263, 0.02952537313103676, 0.04701860249042511, 0.023931093513965607, 0.0483061745762825, 0.014829285442829132, 0.06726457178592682, 0.026905829086899757, 0.04328908398747444, 0.0010655773803591728, 0.006748656742274761, 0.00017759623005986214, 0.01851440779864788, 0.01553967036306858, 0.0035519246011972427, 0.05838476121425629, 0.030324557796120644, 0.02579585276544094, 0.02650623768568039, 0.02610664628446102, 0.024952270090579987, 0.012076543644070625, 0.011987745761871338, 0.010788971558213234, 0.07019491493701935, 0.0237978957593441, 0.030191360041499138, 0.022732317447662354, 0.00528348796069622, 0.014118900522589684, 0.01074457261711359, 0.004795098211616278, 0.007059450261294842, 0.03516405448317528, 0.00719264755025506, 0.00745904166251421, 0.0030191359110176563, 0.007858633063733578, 0.023753495886921883, 0.004351107869297266, 0.006260267458856106, 0.008125027641654015, 0.0027971407398581505, 0.0040403143502771854, 0.022421523928642273, 0.039603959769010544, 0.016383253037929535, 0.007370243780314922, 0.02286551520228386, 0.0013763707829639316, 0.013630511239171028, 0.023265106603503227, 0.07245926558971405, 0.09008569270372391, 0.03844958543777466, 0.031212538480758667, 0.05758557841181755, 0.1551303118467331, 0.02552945911884308, 0.011499356478452682, 0.010522576980292797, 0.0058606755919754505, 0.019713182002305984, 0.009057408198714256, 0.03844958543777466, 0.0008435820927843451, 0.02810460329055786, 0.04724059998989105, 0.016294455155730247, 0.02579585276544094, 0.008835412561893463, 0.07787594944238663, 0.03884917497634888, 0.183012917637825, 0.10753452032804489, 0.07618878781795502, 0.039914753288030624, 0.014651689678430557, 0.022909915074706078, 0.05367846041917801, 0.025085467845201492, 0.011632553301751614, 0.01376370806246996, 0.012653731741011143, 0.06211428344249725, 0.0616258941590786, 0.004661901388317347, 0.04892776161432266, 0.019668782129883766, 0.021045153960585594, 0.0058606755919754505, 0.03072414919734001, 0.06415663659572601, 0.05390045791864395, 0.006393464282155037, 0.007991830818355083, 0.10655774176120758, 0.033210497349500656, 0.04240110144019127, 0.027394218370318413, 0.002086755819618702, 0.028592994436621666, 0.025751454755663872, 0.01025618240237236, 0.013719309121370316, 0.010700172744691372, 0.0010211783228442073, 0.021000754088163376, 0.011676952242851257, 0.050836920738220215, 0.06735337525606155, 0.07214847207069397, 0.016072459518909454, 0.010078586637973785, 0.0016427651280537248, 0.004173511639237404, 0.0021311547607183456, 0.016738444566726685, 0.022021932527422905, 0.016960440203547478, 0.01540647353976965, 0.015006882138550282, 0.009190605022013187, 0.009590196423232555, 0.014607290737330914, 0.024241885170340538, 0.03600763529539108, 0.020601162686944008, 0.11565954983234406, 0.16139057278633118, 0.031612128019332886, 0.02317630872130394, 0.5897970795631409, 0.015095680020749569, 0.00248634722083807, 0.18154774606227875, 0.014607290737330914, 0.05252408608794212, 0.004795098211616278, 0.035252854228019714, 0.05567641928792, 0.022687919437885284, 0.028415396809577942, 0.026595035567879677, 0.05185810104012489, 0.2031257003545761, 0.1153043583035469, 0.14092260599136353, 0.056786395609378815, 0.05780757591128349, 0.033299293369054794, 0.026062248274683952, 0.022421523928642273, 0.01593926176428795, 0.00745904166251421, 0.042889490723609924, 0.010478178039193153, 0.04546463489532471, 0.019935177639126778, 0.016294455155730247, 0.1187230795621872, 0.05221329256892204, 0.028193403035402298, 0.1151711568236351, 0.033876482397317886, 0.008480220101773739, 0.02650623768568039, 0.012653731741011143, 0.04808418080210686, 0.0349864587187767, 0.00439550681039691, 0.01722683571279049, 0.12844647467136383, 0.020423566922545433, 0.049149759113788605, 0.017049238085746765, 0.0011543754953891039, 0.044221460819244385, 0.009235003963112831, 0.17191316187381744, 0.028681792318820953, 0.07698796689510345, 0.07183767855167389, 0.07192647457122803, 0.11583714187145233, 0.023620299994945526, 0.4486081004142761, 0.034586865454912186, 0.2391333281993866, 0.07760955393314362, 0.3788127601146698, 0.050437331199645996, 0.20578964054584503, 1 ]
10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OC1C2OCC3(C)C(OC(C)=O)CC(O)C(C)(C23)C2CC(O)OC3CC(C4=CC(=O)OC4O)C(C)=C3C12C
[M+H]+
Limonoids
269.08194
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 47.013851165771484, 53.00328826904297, 55.01893997192383, 57.03459167480469, 59.013851165771484, 67.0189437866211, 71.01384735107422, 71.05023956298828, 77.0396728515625, 83.01384735107422, 84.99311828613281, 87.00877380371094, 89.02442169189453, 97.02950286865234, 99.04515075683594, 101.0396728515625, 103.0553207397461, 105.07096862792969, 119.01384735107422, 123.04515075683594, 125.0396728515625, 127.0553207397461, 129.0709686279297, 137.0244140625, 139.04006958007812, 141.0709686279297, 143.0866241455078, 147.04515075683594, 149.0244140625, 151.05531311035156, 153.0345916748047, 153.0709686279297, 155.0502471923828, 155.0866241455078, 161.0244140625, 163.04006958007812, 167.03497314453125, 167.0502471923828, 169.0294952392578, 169.06588745117188, 171.04515075683594, 171.08154296875, 173.06080627441406, 181.06588745117188, 183.08154296875, 185.06080627441406, 187.07644653320312, 191.03497314453125, 193.06588745117188, 195.04515075683594, 195.08154296875, 197.06080627441406, 197.09718322753906, 199.04006958007812, 199.07644653320312, 203.03497314453125, 207.04515075683594, 209.06080627441406, 211.04006958007812, 211.07644653320312, 213.05572509765625, 213.09210205078125, 215.0713653564453, 219.0662841796875, 221.06080627441406, 223.07644653320312, 225.05572509765625, 225.09210205078125, 227.0713653564453, 239.0713653564453, 241.08702087402344, 243.0662841796875, 251.0713653564453, 253.05062866210938, 267.0662841796875, 269.0819396972656 ]
[ 0.11661626398563385, 0.0022873536217957735, 0.03896255046129227, 0.0008141428115777671, 0.00724974786862731, 0.05745522305369377, 0.003295340109616518, 0.001240598619915545, 0.025858726352453232, 0.005931612104177475, 0.0005427618743851781, 0.014460727572441101, 0.02488950826227665, 0.003179033985361457, 0.00899433996528387, 0.00003876870687236078, 0.00046522446791641414, 0.0001938435307238251, 0.007172210607677698, 0.08668682724237442, 0.004613475874066353, 0.000348918343661353, 0.02562611550092697, 0.06199115887284279, 0.1464681774377823, 0.01643793098628521, 0.006319298874586821, 0.004031945485621691, 0.07125688344240189, 0.010700162500143051, 0.019112972542643547, 0.002054741373285651, 0.011979530565440655, 0.007327285595238209, 0.09823989868164062, 0.014770876616239548, 0.010506318882107735, 0.007637435104697943, 0.003993176855146885, 0.015778863802552223, 0.02349383570253849, 0.017290843650698662, 0.07455222308635712, 0.008761727251112461, 0.016748080030083656, 0.0013569047441706061, 0.07482360303401947, 0.07443591207265854, 0.009188183583319187, 0.0013181359972804785, 0.0005815305630676448, 0.2031480222940445, 0.05423741787672043, 0.19163371622562408, 0.15871907770633698, 0.028843916952610016, 0.000697836687322706, 0.0074048228561878204, 0.014421958476305008, 0.006862061098217964, 1, 0.056330930441617966, 0.015197332948446274, 0.002636271994560957, 0.0012018298730254173, 0.004225789103657007, 0.0012018298730254173, 0.004846088122576475, 0.14073039591312408, 0.011785686947405338, 0.2222997546195984, 0.004691013600677252, 0.01550748199224472, 0.009886019863188267, 0.019810808822512627, 0.04520431160926819, 0.007133441977202892, 0.000348918343661353, 0.6174691915512085 ]
10-20-40
cfm-predict 4
true
COc1cc(O)c(C(=O)O)c(C=Cc2ccccc2)c1
[M-H]-
Monomeric stilbenes
321.154602
-1
[ 159.10214233398438, 160.0967559814453, 204.116943359375, 253.03753662109375, 321.1554260253906 ]
[ 0.3706563711166382, 0.06563706696033478, 0.0617760606110096, 0.06563706696033478, 1 ]
6V
LC-ESI-QTOF
false
CCCCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O
[M-H]-
Fatty acyl glycosides of mono- and disaccharides
294.196503
1
[ 105.0698013305664, 107.0728988647461, 117.05719757080078, 122.09629821777344, 132.08059692382812, 163.122802734375 ]
[ 0.25925925374031067, 0.44044044613838196, 0.2602602541446686, 1, 0.413413405418396, 0.5315315127372742 ]
75 % (nominal)
LC-ESI-ITFT
false
Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1
[M+H]+
null
684.139648
1
[ 29.0385799407959, 43.01784133911133, 45.03348922729492, 47.04914093017578, 55.02907180786133, 75.0076675415039, 75.04405975341797, 82.03997039794922, 89.05970764160156, 94.03997039794922, 98.98416900634766, 99.0076675415039, 100.99981689453125, 101.02332305908203, 103.03897094726562, 105.05461883544922, 107.03388977050781, 107.03521728515625, 109.05087280273438, 111.0076675415039, 115.00257873535156, 115.03897094726562, 117.05461883544922, 119.03521728515625, 119.07026672363281, 131.0338897705078, 131.0702667236328, 133.04954528808594, 134.04612731933594, 135.03013610839844, 135.065185546875, 136.061767578125, 138.07742309570312, 140.0930633544922, 140.99473571777344, 148.061767578125, 154.99749755859375, 157.01315307617188, 159.065185546875, 161.04444885253906, 161.08084106445312, 162.04104614257812, 163.0601043701172, 164.0566864013672, 165.07574462890625, 166.0723419189453, 170.1036376953125, 173.008056640625, 175.02371215820312, 178.0723419189453, 180.08799743652344, 190.03594970703125, 192.05160522460938, 194.06724548339844, 194.9689178466797, 196.08290100097656, 196.9845733642578, 198.0985565185547, 199.00021362304688, 200.11419677734375, 208.08290100097656, 208.9845733642578, 210.0985565185547, 211.00021362304688, 219.0863037109375, 220.04652404785156, 222.06216430664062, 224.07781982421875, 226.09347534179688, 226.99513244628906, 232.08290100097656, 234.06216430664062, 234.0985565185547, 236.07781982421875, 236.97947692871094, 238.09347534179688, 238.99513244628906, 240.10911560058594, 242.12477111816406, 244.04652404785156, 244.1404266357422, 246.06216430664062, 248.07781982421875, 250.09347534179688, 250.958740234375, 252.10911560058594, 252.97439575195312, 254.12477111816406, 254.9900360107422, 256.1404113769531, 257.00567626953125, 258.15606689453125, 259.0213623046875, 260.1717224121094, 261.0369873046875, 262.05706787109375, 264.0727233886719, 266.08837890625, 268.1040344238281, 270.11968994140625, 272.13531494140625, 273.0006103515625, 274.1509704589844, 275.0162658691406, 275.0761413574219, 277.091796875, 279.04754638671875, 279.1074523925781, 285.0006103515625, 296.9642333984375, 298.9798583984375, 300.9955139160156, 303.01116943359375, 304.1040344238281, 305.0268249511719, 306.11968994140625, 307.04248046875, 308.09893798828125, 310.1145935058594, 310.9798583984375, 312.9955139160156, 315.01116943359375, 317.0268249511719, 318.0832824707031, 320.09893798828125, 322.1145935058594, 324.1302490234375, 328.9904479980469, 331.006103515625, 333.021728515625, 336.1302490234375, 338.1094970703125, 338.1459045410156, 340.1251525878906, 345.021728515625, 347.0373840332031, 348.0938720703125, 350.1094970703125, 352.1251525878906, 354.14080810546875, 356.1564636230469, 356.9853515625, 358.172119140625, 359.0010070800781, 360.1877746582031, 361.01666259765625, 362.1094970703125, 363.03228759765625, 364.1251525878906, 366.14080810546875, 367.0635986328125, 368.12005615234375, 368.1564636230469, 370.1357116699219, 372.1513671875, 375.03228759765625, 377.0479431152344, 378.10443115234375, 380.12005615234375, 382.1357116699219, 384.1513671875, 386.1670227050781, 388.18267822265625, 390.1983337402344, 392.12005615234375, 394.1357116699219, 396.1513671875, 406.0993347167969, 408.114990234375, 410.1306457519531, 410.99591064453125, 412.14630126953125, 414.16192626953125, 415.0272216796875, 416.1775817871094, 417.0428771972656, 418.1932373046875, 419.05853271484375, 420.2088928222656, 423.0898132324219, 425.10546875, 428.1412048339844, 430.1568603515625, 435.0534362792969, 457.03778076171875, 459.0534362792969, 461.069091796875, 463.084716796875, 469.03778076171875, 473.03271484375, 475.04833984375, 477.0639953613281, 479.07965087890625, 485.03271484375, 486.14666748046875, 487.04833984375, 488.1623229980469, 489.0639953613281, 491.07965087890625, 493.0953063964844, 495.1109619140625, 500.1623229980469, 503.04327392578125, 507.0745544433594, 509.0902099609375, 519.0745849609375, 521.0902099609375, 523.1058349609375, 531.0745849609375, 547.0694580078125, 549.0851440429688, 551.1007690429688, 584.1470947265625, 586.1627197265625, 604.1732788085938, 606.10791015625, 608.1235961914062, 620.0872192382812, 622.1028442382812, 624.1184692382812, 626.1341552734375, 628.1497802734375, 638.0977783203125, 638.1341552734375, 640.1134033203125, 642.1290893554688, 654.1290893554688, 666.1290893554688, 667.1130981445312, 682.1239624023438, 684.1396484375 ]
[ 0.001466666697524488, 0.00143333338201046, 0.0030333332251757383, 0.00023333333956543356, 0.010066666640341282, 0.006266666576266289, 0.0006000000284984708, 0.002266666619107127, 0.010966666974127293, 0.04806666821241379, 0.03226666525006294, 0.006633333396166563, 0.05673333257436752, 0.004866666626185179, 0.00033333332976326346, 0.004633333534002304, 0.004766666796058416, 0.023133333772420883, 0.04583333432674408, 0.0012000000569969416, 0.0003000000142492354, 0.0027000000700354576, 0.006166666746139526, 0.0865333303809166, 0.002300000051036477, 0.013100000098347664, 0.012066666968166828, 0.019233332946896553, 0.021900000050663948, 0.0025333333760499954, 0.01586666703224182, 1, 0.0020000000949949026, 0.025800000876188278, 0.0017333333380520344, 0.005100000184029341, 0.006266666576266289, 0.006666666828095913, 0.005799999926239252, 0.004066666588187218, 0.005233333446085453, 0.011366666294634342, 0.006866666488349438, 0.003533333307132125, 0.0023333332501351833, 0.0019000000320374966, 0.0033666666131466627, 0.005466666538268328, 0.006166666746139526, 0.000366666674381122, 0.000366666674381122, 0.003100000089034438, 0.0011333333095535636, 0.006599999964237213, 0.002166666556149721, 0.008200000040233135, 0.005799999926239252, 0.00019999999494757503, 0.010499999858438969, 0.0025666665751487017, 0.0004666666791308671, 0.0023666666820645332, 0.0006000000284984708, 0.002199999988079071, 0.0003000000142492354, 0.00006666666740784422, 0.00013333333481568843, 0.004333333112299442, 0.0010000000474974513, 0.00839999970048666, 0.004600000102072954, 0.002300000051036477, 0.007566666696220636, 0.0006000000284984708, 0.013633333146572113, 0.0007666666642762721, 0.008333333767950535, 0.0018333332845941186, 0.0023666666820645332, 0.01073333341628313, 0.0023666666820645332, 0.0027666667010635138, 0.0005333333392627537, 0.027166666463017464, 0.0005000000237487257, 0.013266666792333126, 0.007199999876320362, 0.00019999999494757503, 0.022366667166352272, 0.0008333333535119891, 0.007166666444391012, 0.0009333333582617342, 0.0006666666595265269, 0.014566666446626186, 0.0025666665751487017, 0.00016666666488163173, 0.0013000000035390258, 0.01576666720211506, 0.05726666748523712, 0.0016666667070239782, 0.01080000028014183, 0.018466666340827942, 0.02513333410024643, 0.002033333294093609, 0.0009666666737757623, 0.003533333307132125, 0.0026000000070780516, 0.00026666666963137686, 0.00019999999494757503, 0.0013000000035390258, 0.0007666666642762721, 0.003000000026077032, 0.0012333333725109696, 0.010200000368058681, 0.0018666667165234685, 0.002300000051036477, 0.0007999999797903001, 0.00026666666963137686, 0.000366666674381122, 0.0010999999940395355, 0.005233333446085453, 0.0035000001080334187, 0.0038333332631736994, 0.0015666666440665722, 0.00800000037997961, 0.00279999990016222, 0.016433333978056908, 0.0005666666547767818, 0.010233333334326744, 0.0035000001080334187, 0.0018666667165234685, 0.007166666444391012, 0.0005333333392627537, 0.0034666666761040688, 0.003566666739061475, 0.0030333332251757383, 0.0018666667165234685, 0.01003333367407322, 0.0203000009059906, 0.021433332934975624, 0.011433333158493042, 0.0018666667165234685, 0.0038333332631736994, 0.0018333332845941186, 0.0024999999441206455, 0.00013333333481568843, 0.002966666594147682, 0.000366666674381122, 0.0037666666321456432, 0.000699999975040555, 0.0018666667165234685, 0.011300000362098217, 0.0003000000142492354, 0.007333333138376474, 0.0026000000070780516, 0.00279999990016222, 0.0010000000474974513, 0.001500000013038516, 0.00283333333209157, 0.003800000064074993, 0.007233333308249712, 0.0010333333630114794, 0.0038333332631736994, 0.0038333332631736994, 0.00860000029206276, 0.017366666346788406, 0.0020666667260229588, 0.003700000001117587, 0.0006666666595265269, 0.000733333348762244, 0.002133333357051015, 0.03673333302140236, 0.015366666950285435, 0.0019333333475515246, 0.0008666666690260172, 0.0031666667200624943, 0.021833334118127823, 0.0033333334140479565, 0.007266666740179062, 0.002166666556149721, 0.00279999990016222, 0.004800000227987766, 0.009033333510160446, 0.020266667008399963, 0.002033333294093609, 0.006066666450351477, 0.009999999776482582, 0.006533333566039801, 0.0006333333440124989, 0.00023333333956543356, 0.00033333332976326346, 0.009200000204145908, 0.005766666494309902, 0.0038666666951030493, 0.006099999882280827, 0.010400000028312206, 0.0020666667260229588, 0.02669999934732914, 0.026100000366568565, 0.013366666622459888, 0.005233333446085453, 0.006033333484083414, 0.000733333348762244, 0.0010000000474974513, 0.003433333244174719, 0.0016333333915099502, 0.0006000000284984708, 0.002966666594147682, 0.0055333334021270275, 0.0038999998942017555, 0.07500000298023224, 0.004366666544228792, 0.002899999963119626, 0.00426666671410203, 0.0024333333130925894, 0.00143333338201046, 0.00143333338201046, 0.00019999999494757503, 0.00286666676402092, 0.006766666658222675, 0.004900000058114529, 0.0038666666951030493, 0.001500000013038516, 0.006866666488349438, 0.010966666974127293, 0.01573333330452442, 0.0055333334021270275, 0.061500001698732376, 0.004666666500270367, 0.014533333480358124, 0.2614000141620636 ]
10-20-40
cfm-predict 4
true
Nc1ncnc2c1ncn2C1OC(COC2C(CO)OC(OC(C(=O)O)C3OC(=O)C(O)C3OP(=O)(O)O)C(O)C2O)C(O)C1O
[M+H]+
null
349.165649
-1
[ 39.02402114868164, 41.039669036865234, 43.055320739746094, 44.998199462890625, 53.00328826904297, 55.01893997192383, 68.99819946289062, 69.03459167480469, 71.01384735107422, 71.05023956298828, 73.02950286865234, 73.06588745117188, 85.02950286865234, 87.04515075683594, 89.06079864501953, 187.07644653320312, 189.09210205078125, 191.10775756835938, 193.12339782714844, 203.0713653564453, 205.08702087402344, 207.10267639160156, 209.11831665039062, 219.13905334472656, 223.0975799560547, 225.1132354736328, 227.0713653564453, 229.08702087402344, 231.10267639160156, 233.11831665039062, 235.13397216796875, 241.08702087402344, 243.10267639160156, 245.08192443847656, 245.11831665039062, 247.0975799560547, 247.13397216796875, 249.1132354736328, 249.1496124267578, 251.12887573242188, 253.108154296875, 257.0819396972656, 257.1183166503906, 259.09759521484375, 261.07684326171875, 261.11322021484375, 261.1496276855469, 263.0924987792969, 263.1288757324219, 265.108154296875, 265.14453125, 273.11322021484375, 275.0924987792969, 275.1288757324219, 275.165283203125, 277.108154296875, 277.14453125, 279.1238098144531, 279.1601867675781, 281.1394348144531, 285.1496276855469, 293.1394348144531, 295.15509033203125, 297.1707458496094, 301.14453125, 303.1238098144531, 303.1601867675781, 305.17584228515625, 307.11871337890625, 313.14453125, 315.1238098144531, 317.1394348144531, 319.11871337890625, 319.15509033203125, 321.1343688964844, 321.1707458496094, 323.1500244140625, 331.15509033203125, 333.1343688964844, 347.1500244140625, 349.1656494140625 ]
[ 0.003086578566581011, 0.004424096085131168, 0.03333504870533943, 0.009825608693063259, 0.022995010018348694, 0.017644939944148064, 0.09897628426551819, 0.0425947830080986, 0.2136426717042923, 0.006173157133162022, 0.04799629747867584, 0.0046813106164336205, 0.2577807605266571, 1, 0.005041411612182856, 0.0021606050431728363, 0.0020062760449945927, 0.00246926280669868, 0.004784196615219116, 0.00931117869913578, 0.0038582230918109417, 0.014249703846871853, 0.032254744321107864, 0.007202016655355692, 0.0043726530857384205, 0.013478059321641922, 0.00246926280669868, 0.009825608693063259, 0.06656721234321594, 0.018005041405558586, 0.0301970262080431, 0.021914707496762276, 0.06929368525743484, 0.03163743019104004, 0.12315448373556137, 0.4150933623313904, 0.001800504163838923, 0.1476413458585739, 0.005607284139841795, 0.04074283689260483, 0.0005144297610968351, 0.004629867617040873, 0.0013889602851122618, 0.0846751406788826, 0.011368897743523121, 0.6245691776275635, 0.003086578566581011, 0.1448119729757309, 0.08590976893901825, 0.009208292700350285, 0.0006687587010674179, 0.00931117869913578, 0.0008745305822230875, 0.005144297610968351, 0.0025721488054841757, 0.02268635295331478, 0.006276043131947517, 0.06193734332919121, 0.04398374259471893, 0.006893358658999205, 0.0012860744027420878, 0.004063995089381933, 0.06991100311279297, 0.04130870848894119, 0.002983692567795515, 0.004115438088774681, 0.007870775647461414, 0.07845053821802139, 0.004835639614611864, 0.006636143662035465, 0.0028808065690100193, 0.003086578566581011, 0.0027779205702245235, 0.016718966886401176, 0.00061731570167467, 0.0185709148645401, 0.0065332576632499695, 0.07587838917970657, 0.0004629867908079177, 0.025927260518074036, 0.6610936522483826 ]
10-20-40
cfm-predict 4
true
C=C1C(=O)OC2C=C(C)CCC=C(CO)C(O)C(OC(=O)C(C)C)C12
[M-H]-
Germacrane sesquiterpenoids
327.159088
1
[ 39.02293014526367, 41.03858184814453, 43.054229736328125, 45.069881439208984, 55.01784133911133, 57.03348922729492, 57.069881439208984, 59.04914093017578, 67.05422973632812, 69.03349304199219, 71.04914093017578, 73.06478881835938, 75.08043670654297, 79.05422973632812, 81.06987762451172, 83.01275634765625, 83.08553314208984, 85.02841186523438, 85.10118103027344, 87.04405975341797, 89.05970764160156, 93.03349304199219, 93.06987762451172, 95.04914093017578, 97.06478881835938, 99.08043670654297, 101.0960922241211, 105.03349304199219, 107.01275634765625, 109.06478881835938, 111.04405975341797, 111.08043670654297, 123.04405975341797, 125.05970764160156, 127.07536315917969, 129.09100341796875, 131.04913330078125, 133.06478881835938, 135.0804443359375, 145.06478881835938, 147.0804443359375, 149.05970764160156, 149.09608459472656, 151.0753631591797, 153.09100341796875, 159.0440673828125, 161.05970764160156, 163.0753631591797, 165.09100341796875, 167.10665893554688, 169.122314453125, 171.0440673828125, 173.05970764160156, 175.0753631591797, 177.09100341796875, 179.0702667236328, 181.08592224121094, 189.05462646484375, 195.1015625, 197.05970764160156, 197.09608459472656, 199.0753631591797, 201.09100341796875, 203.10665893554688, 205.122314453125, 213.09100341796875, 213.1273956298828, 215.0702667236328, 215.14303588867188, 217.08592224121094, 221.09608459472656, 225.1273956298828, 227.10665893554688, 229.08592224121094, 231.1015625, 233.11721801757812, 235.13287353515625, 237.09100341796875, 239.10665893554688, 241.122314453125, 243.13795471191406, 245.1536102294922, 247.09649658203125, 253.08592224121094, 253.122314453125, 255.065185546875, 255.1015625, 257.0808410644531, 257.1172180175781, 259.09649658203125, 259.13287353515625, 261.1121520996094, 261.1485290527344, 267.1015625, 267.1379699707031, 269.1172180175781, 269.1535949707031, 271.13287353515625, 273.1485290527344, 275.1641845703125, 277.122314453125, 279.1015625, 279.1379699707031, 281.0808410644531, 281.1172180175781, 281.1535949707031, 283.09649658203125, 283.13287353515625, 285.1121520996094, 287.1277770996094, 291.1379699707031, 293.1172180175781, 295.09649658203125, 295.13287353515625, 297.1121520996094, 297.1485290527344, 299.1277770996094, 299.1641845703125, 301.1434326171875, 307.13287353515625, 309.1485290527344, 311.1277770996094, 325.1434326171875, 327.1590881347656 ]
[ 0.013353852555155754, 0.18437251448631287, 0.0677621141076088, 0.0016878475435078144, 0.09506552666425705, 0.13244639337062836, 0.01608419418334961, 0.0014892772305756807, 0.021247021853923798, 0.09496624022722244, 0.1768268495798111, 0.027303416281938553, 0.0004964257241226733, 0.1382049173116684, 0.09144162386655807, 0.008191024884581566, 0.04165012016892433, 0.006999603006988764, 0.0018367752199992537, 0.005808181129395962, 0.0007446386152878404, 0.04467831552028656, 0.016679905354976654, 0.18050040304660797, 0.020055599510669708, 0.009481731802225113, 0.002432486042380333, 0.0006453534588217735, 0.013552422635257244, 0.2233915776014328, 0.0179706122726202, 0.022041302174329758, 0.0020849881693720818, 0.00372319296002388, 0.006006751209497452, 0.0025317713152617216, 0.020154884085059166, 0.007049245294183493, 0.001290706917643547, 0.021346306428313255, 0.09074662625789642, 0.029189832508563995, 0.006652104668319225, 0.10385226458311081, 0.0439336784183979, 0.00019857029838021845, 0.00903494842350483, 0.11929110437631607, 0.05277005583047867, 0.03147339075803757, 0.013353852555155754, 0.09481731802225113, 0.04467831552028656, 0.014197776094079018, 0.0717831626534462, 0.00009928514919010922, 0.0004964257241226733, 0.02343129552900791, 0.008588165044784546, 0.06900317966938019, 0.002333201002329588, 0.09134233742952347, 0.4147636890411377, 0.03335981070995331, 0.02154487743973732, 0.047408659011125565, 0.03390587866306305, 0.00883637834340334, 0.09228554368019104, 0.004219618625938892, 0.13194996118545532, 0.0252680703997612, 0.20120134949684143, 0.10658260434865952, 0.06671962141990662, 0.044330816715955734, 0.015438840724527836, 0.10841938108205795, 0.23689435422420502, 0.27169379591941833, 0.4378971457481384, 0.12063145637512207, 0.01290706917643547, 0.06577640771865845, 0.003028196981176734, 0.02700556069612503, 0.03802620992064476, 0.009829229675233364, 0.05063542351126671, 0.03519658371806145, 0.05917394906282425, 0.03246624395251274, 0.006949960254132748, 0.10941223055124283, 0.018814535811543465, 0.08464058488607407, 0.0013403494376689196, 0.12316322326660156, 0.16431692242622375, 0.028395552188158035, 0.054606832563877106, 0.0259134229272604, 0.015140985138714314, 0.027055202051997185, 0.07267672568559647, 0.03033161163330078, 0.032913025468587875, 0.05753574147820473, 0.01672954671084881, 0.031870532780885696, 0.05783359706401825, 0.07630063593387604, 0.016679905354976654, 0.10057585686445236, 0.013899920508265495, 0.716888427734375, 0.06334392726421356, 0.34923550486564636, 0.015538125298917294, 0.013651708140969276, 0.26648133993148804, 0.2618149220943451, 0.08742057532072067, 1 ]
10-20-40
cfm-predict 4
true
CCc1c(C)cc2cc3c(c(O)c2c1O)C(=O)C(C)C(=O)C3(C)C
[M+H]+
null
257.118317
-1
[ 41.00328826904297, 53.039669036865234, 65.0396728515625, 67.0189437866211, 81.03459167480469, 83.05023956298828, 85.02950286865234, 85.06588745117188, 91.0553207397461, 93.03459167480469, 93.07096862792969, 95.05023956298828, 105.03459167480469, 107.05023956298828, 109.02950286865234, 109.06588745117188, 111.04515075683594, 117.03459167480469, 119.05023956298828, 121.06588745117188, 125.06079864501953, 129.0345916748047, 131.0502471923828, 133.0294952392578, 133.06588745117188, 135.04515075683594, 143.0502471923828, 145.06588745117188, 147.08154296875, 149.06080627441406, 151.07644653320312, 157.0294952392578, 159.04515075683594, 173.06080627441406, 175.07644653320312, 185.09718322753906, 187.04006958007812, 187.07644653320312, 189.05572509765625, 189.09210205078125, 197.06080627441406, 197.09718322753906, 199.07644653320312, 199.1128387451172, 201.09210205078125, 203.0713653564453, 203.10775756835938, 205.08702087402344, 205.12339782714844, 207.10267639160156, 209.06080627441406, 211.07644653320312, 211.1128387451172, 213.05572509765625, 213.09210205078125, 215.0713653564453, 215.10775756835938, 217.08702087402344, 225.05572509765625, 225.09210205078125, 227.10775756835938, 229.08702087402344, 229.12339782714844, 231.10267639160156, 239.0713653564453, 241.08702087402344, 255.10267639160156, 257.1183166503906 ]
[ 0.017039505764842033, 0.00404569273814559, 0.024178963154554367, 0.006758686155080795, 0.06811042129993439, 0.017039505764842033, 0.0020466444548219442, 0.00790099985897541, 0.04359828680753708, 0.008329367265105247, 0.003617325099185109, 0.016706330701708794, 0.17353640496730804, 0.2648262679576874, 0.005663969554007053, 0.01851499266922474, 0.0065207043662667274, 0.006758686155080795, 0.017372678965330124, 0.04026653990149498, 0.0007615421200171113, 0.1039029061794281, 0.16116134822368622, 0.04888148605823517, 0.017658257856965065, 0.08110423386096954, 0.01656354032456875, 0.009662065654993057, 0.040456924587488174, 0.03655402362346649, 0.007044264581054449, 0.05568776652216911, 0.032175153493881226, 0.016611138358712196, 0.2894335985183716, 0.013755355030298233, 0.02051404118537903, 0.05154688283801079, 0.0069966684095561504, 0.0005235602147877216, 0.002570204669609666, 0.034174203872680664, 0.058257970958948135, 0.03736316040158272, 0.01918134279549122, 0.026273204013705254, 0.02570204623043537, 0.012422655709087849, 0.0013326987391337752, 0.015897192060947418, 0.004807234741747379, 0.13793431222438812, 0.040742505341768265, 0.0038077107165008783, 0.16796763241291046, 0.04554973915219307, 0.03169919177889824, 0.04531175643205643, 0.057972393929958344, 0.06387434899806976, 0.3316991925239563, 0.04488338902592659, 0.054259877651929855, 0.014326510950922966, 0.15901951491832733, 0.2991432547569275, 0.4845787584781647, 1 ]
10-20-40
cfm-predict 4
true
COc1c2c(c(C)c3c(C)coc13)C(C)CCC2=O
[M-H]-
Cadinane sesquiterpenoids
327.125122
-1
[ 41.01451873779297, 43.03017044067383, 55.03017044067383, 67.03016662597656, 116.01419067382812, 116.05056762695312, 117.03459167480469, 118.06622314453125, 119.05023956298828, 128.05056762695312, 130.06622314453125, 140.05056762695312, 141.0458221435547, 142.02984619140625, 143.06146240234375, 144.0454864501953, 146.06114196777344, 157.07711791992188, 167.06146240234375, 169.04074096679688, 171.056396484375, 180.0567169189453, 182.07237243652344, 184.0880126953125, 185.07203674316406, 186.06729125976562, 193.04074096679688, 198.06729125976562, 208.0516357421875, 210.06729125976562, 232.0516357421875, 234.06729125976562, 247.06253051757812, 249.07818603515625, 277.1094665527344, 285.07818603515625, 297.07818603515625, 298.0986022949219, 300.1142272949219, 301.1094665527344, 309.11456298828125, 310.0986022949219, 311.0938415527344, 325.1094665527344, 327.1251220703125 ]
[ 0.009607452899217606, 0.005677131470292807, 0.0018438546685501933, 0.01984569802880287, 0.0010674947407096624, 0.5770779848098755, 0.004415546543896198, 0.0006307923467829823, 0.004658158868551254, 0.21432383358478546, 0.00858848076313734, 0.023970110341906548, 0.047309428453445435, 0.06239992380142212, 0.0030083945021033287, 0.15895967185497284, 0.0015041972510516644, 0.02139841765165329, 0.006404968909919262, 0.0710369274020195, 0.0027172593399882317, 0.02358192950487137, 0.11635693162679672, 0.012518802657723427, 0.008928137831389904, 0.03517880663275719, 0.0030569168739020824, 0.006065311376005411, 0.005337473936378956, 0.03173371031880379, 0.0029113495256751776, 0.007715075742453337, 0.0012615846935659647, 0.009704497642815113, 0.0017953321803361177, 0.0006793148349970579, 0.0023776020389050245, 0.2925906181335449, 0.088699109852314, 0.009025183506309986, 0.013780387118458748, 0.027851909399032593, 0.0019408996449783444, 0.10771992802619934, 1 ]
10-20-40
cfm-predict 4
true
O=C(C1=NC(c2c[nH]c3ccccc23)CN1)c1c[nH]c2ccccc12
[M-H]-
Imidazole alkaloids
399.096893
1
[ 116.0459976196289, 158.0919952392578, 199.00599670410156, 209.98599243164062, 227.99600219726562, 282.01800537109375 ]
[ 0.13099999725818634, 1, 0.8769999742507935, 0.1080000028014183, 0.009999999776482582, 0.014999999664723873 ]
15
LC-ESI-QFT
false
CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C
[M+H]+
null
314.232574
1
[ 41.03858184814453, 43.054229736328125, 44.01308822631836, 44.04948043823242, 45.069881439208984, 46.02873992919922, 54.03382873535156, 55.01784133911133, 56.04948043823242, 57.03348922729492, 58.065128326416016, 59.04914093017578, 61.064788818359375, 69.03349304199219, 69.06987762451172, 70.02873992919922, 70.06513214111328, 71.04914093017578, 72.04438781738281, 73.06478881835938, 74.06004333496094, 79.05422973632812, 81.06987762451172, 82.06513214111328, 83.04914093017578, 83.08553314208984, 84.08078002929688, 85.06478881835938, 86.06004333496094, 86.09642791748047, 87.08043670654297, 88.07569122314453, 89.0960922241211, 91.05422973632812, 93.06987762451172, 95.08553314208984, 97.06478881835938, 97.10118103027344, 98.06004333496094, 99.08043670654297, 99.11682891845703, 100.07569122314453, 100.1120834350586, 101.0960922241211, 102.09133911132812, 103.07536315917969, 103.11174011230469, 105.09101104736328, 107.04914093017578, 109.06478881835938, 110.06004333496094, 110.09642791748047, 111.08043670654297, 112.07569122314453, 112.1120834350586, 113.0960922241211, 114.09133911132812, 114.12773132324219, 115.07536315917969, 115.11174011230469, 116.10698699951172, 117.09101104736328, 119.10665893554688, 124.07569122314453, 126.09133911132812, 127.07536315917969, 128.10699462890625, 129.09100341796875, 130.1226348876953, 131.10665893554688, 133.122314453125, 136.07568359375, 137.09608459472656, 138.09133911132812, 139.1117401123047, 140.10699462890625, 141.09100341796875, 141.1273956298828, 142.1226348876953, 143.10665893554688, 143.14303588867188, 145.122314453125, 149.09608459472656, 151.1117401123047, 153.09100341796875, 153.1273956298828, 155.10665893554688, 155.14303588867188, 156.13829040527344, 157.122314453125, 159.13795471191406, 163.1117401123047, 164.10699462890625, 165.1273956298828, 166.1226348876953, 167.10665893554688, 167.14303588867188, 168.10191345214844, 168.13829040527344, 169.122314453125, 170.1175537109375, 170.15394592285156, 171.1015625, 173.11721801757812, 175.13287353515625, 177.1485137939453, 178.1226348876953, 179.10665893554688, 180.10191345214844, 180.13829040527344, 181.122314453125, 182.1175537109375, 182.15394592285156, 184.13320922851562, 185.11721801757812, 186.14886474609375, 187.13287353515625, 188.1645050048828, 192.13829040527344, 194.1175537109375, 194.15394592285156, 196.13320922851562, 197.11721801757812, 198.14886474609375, 199.13287353515625, 200.1645050048828, 201.1485137939453, 203.16416931152344, 209.1536102294922, 210.14886474609375, 211.13287353515625, 211.1692657470703, 212.1645050048828, 213.1485137939453, 224.1645050048828, 225.1485137939453, 227.16416931152344, 228.19581604003906, 229.17982482910156, 235.1692657470703, 237.18490600585938, 238.18016052246094, 239.16416931152344, 239.2005615234375, 240.159423828125, 241.17982482910156, 241.21621704101562, 249.18490600585938, 251.2005615234375, 253.21621704101562, 254.17506408691406, 254.21145629882812, 256.19073486328125, 258.20635986328125, 258.2427673339844, 264.19580078125, 266.2114562988281, 267.1954650878906, 268.19073486328125, 268.22711181640625, 269.21112060546875, 271.2267761230469, 278.2114562988281, 282.20635986328125, 284.1856384277344, 284.2220153808594, 286.2012939453125, 286.2376708984375, 288.2169189453125, 294.20635986328125, 296.2220153808594, 298.2012939453125, 312.2169189453125, 314.2325744628906 ]
[ 0.26308372616767883, 0.049234237521886826, 0.06262332201004028, 0.01320116501301527, 0.005167715717107058, 0.23343981802463531, 0.020576905459165573, 0.018603777512907982, 0.0216574277728796, 0.27985531091690063, 0.007375739980489016, 0.6091327667236328, 0.03617401048541069, 0.131447896361351, 0.05294559895992279, 0.009818660095334053, 0.009912618435919285, 0.251385897397995, 0.02837545797228813, 0.06924739480018616, 0.006295217666774988, 0.048106737434864044, 0.07140843570232391, 0.024664098396897316, 0.011040120385587215, 0.15470261871814728, 0.025039931759238243, 0.109038807451725, 0.00230198260396719, 0.0010335431434214115, 0.07789157330989838, 0.0012214600574225187, 0.02823452092707157, 0.024476181715726852, 0.08470356464385986, 0.22258761525154114, 0.46448370814323425, 0.13623978197574615, 0.02081180177628994, 0.9967114329338074, 0.015409189276397228, 0.042234331369400024, 0.014046791009604931, 0.24903692305088043, 0.010852203704416752, 0.08179084956645966, 0.09936108440160751, 0.00014093770005274564, 0.07587146759033203, 0.09344170242547989, 0.03739546984434128, 0.050314761698246, 0.17908483743667603, 0.042798083275556564, 0.08169689029455185, 0.27731841802597046, 0.018650757148861885, 0.024664098396897316, 0.02781170792877674, 0.06591186672449112, 0.0009395846864208579, 0.028798270970582962, 0.0349525511264801, 0.02193930372595787, 0.04524100199341774, 0.032180774956941605, 0.011087099090218544, 0.09983087331056595, 0.0028187541756778955, 0.03058348223567009, 0.00272479560226202, 0.06220050901174545, 0.08268345147371292, 0.042939022183418274, 0.13934041559696198, 0.05487174540758133, 0.035986095666885376, 0.07784458994865417, 0.012120642699301243, 0.0404960997402668, 0.04946913570165634, 0.004979799035936594, 0.05947571247816086, 0.09790472686290741, 0.004369068890810013, 0.32194870710372925, 0.03086535818874836, 0.004040214233100414, 0.07460302859544754, 0.07169031351804733, 0.008268345147371292, 0.09527388960123062, 0.04871746525168419, 0.2275674194097519, 0.06779103726148605, 0.033731091767549515, 0.03462369740009308, 0.036220990121364594, 0.0823545977473259, 0.02889223024249077, 0.06624072045087814, 0.04660340026021004, 0.018462838605046272, 0.0053556328639388084, 0.005919383838772774, 0.010852203704416752, 0.08320022374391556, 0.03570421785116196, 0.02123461477458477, 0.10777036845684052, 0.03725453466176987, 0.037630368024110794, 0.08273043483495712, 0.11284412443637848, 0.010241473093628883, 0.04693225771188736, 0.01663064956665039, 0.0586770661175251, 0.12050174176692963, 0.03969745337963104, 0.06314009428024292, 0.134266659617424, 0.013389081694185734, 0.07648219168186188, 0.040590059012174606, 0.031898900866508484, 0.024241285398602486, 0.015174292959272861, 0.022690970450639725, 0.08620689809322357, 0.0432678759098053, 0.08193178474903107, 0.01897961087524891, 0.016583669930696487, 0.04096589237451553, 0.09034106880426407, 0.18237338960170746, 0.014140749350190163, 0.06365686655044556, 0.10664286464452744, 0.4090481996536255, 0.1062200516462326, 0.04528798162937164, 0.25519120693206787, 0.0015503147151321173, 0.031898900866508484, 0.025321807712316513, 0.16137367486953735, 0.35380062460899353, 0.09099877625703812, 0.08639481663703918, 0.15254157781600952, 0.012684393674135208, 0.015550127252936363, 0.013999812304973602, 1, 0.6364277005195618, 0.021892324090003967, 0.03842901438474655, 0.823921799659729, 0.19097058475017548, 0.004369068890810013, 0.18335995078086853, 0.09508597105741501, 0.02052992582321167, 0.055670395493507385, 0.08254251629114151, 0.07864324003458023, 0.027294935658574104, 0.030818378552794456, 0.26627829670906067, 0.030348585918545723, 0.01606689766049385, 0.27698957920074463 ]
10-20-40
cfm-predict 4
true
COC(C=CC(C)(O)C1CCC(C)(NC=O)CC1)C(C)(C)O
[M+H]+
null
176.067001
1
[ 37.03548049926758, 42.03664016723633, 43.01921081542969, 43.029518127441406, 43.03910827636719, 43.072601318359375, 43.13615036010742, 43.15018081665039, 43.16844177246094, 43.214900970458984, 43.3123893737793, 43.415409088134766, 44.01539993286133, 44.038150787353516, 44.05065155029297, 44.05963134765625, 44.07455825805664, 44.203128814697266, 45.004390716552734, 46.02996826171875, 46.04159164428711, 46.05297088623047, 53.00371170043945, 53.01580810546875, 53.15306091308594, 55.019989013671875, 55.0360107421875, 58.06848907470703, 58.07624053955078, 60.0572395324707, 60.06700134277344, 63.02827072143555, 63.036468505859375, 67.04622650146484, 69.00946044921875, 69.02230834960938, 70.03025817871094, 70.04090118408203, 71.01435852050781, 71.0347671508789, 71.08561706542969, 74.02536010742188, 74.03662109375, 85.06414031982422, 86.04328918457031, 88.03929138183594, 88.0538101196289, 95.02411651611328, 98.03546905517578, 98.04608154296875, 98.06072998046875, 99.00929260253906, 99.02233123779297, 114.05036926269531, 116.04792022705078 ]
[ 0.02199999988079071, 0.019999999552965164, 0.7639999985694885, 1, 0.33900001645088196, 0.006000000052154064, 0.007000000216066837, 0.009999999776482582, 0.006000000052154064, 0.006000000052154064, 0.006000000052154064, 0.007000000216066837, 0.10599999874830246, 0.04500000178813934, 0.2919999957084656, 0.11400000005960464, 0.009999999776482582, 0.004999999888241291, 0.014000000432133675, 0.19700001180171967, 0.04399999976158142, 0.00800000037997961, 0.020999999716877937, 0.008999999612569809, 0.006000000052154064, 0.03099999949336052, 0.006000000052154064, 0.014999999664723873, 0.014999999664723873, 0.17900000512599945, 0.06400000303983688, 0.008999999612569809, 0.008999999612569809, 0.01899999938905239, 0.07500000298023224, 0.028999999165534973, 0.3009999990463257, 0.1629999876022339, 0.061000000685453415, 0.027000000700354576, 0.00800000037997961, 0.23100000619888306, 0.15399999916553497, 0.008999999612569809, 0.008999999612569809, 0.07000000029802322, 0.024000000208616257, 0.019999999552965164, 0.0560000017285347, 0.03799999877810478, 0.006000000052154064, 0.03500000014901161, 0.020999999716877937, 0.006000000052154064, 0.009999999776482582 ]
null
qTof
false
N=C(N)NC(CC(=O)O)C(=O)O
[M+H]+
Aminoacids
146.117493
1
[ 50.0794563293457, 50.23543167114258, 50.779998779296875, 50.82820510864258, 50.97344970703125, 51.72804260253906, 51.8206787109375, 51.91132736206055, 53.00296401977539, 53.81781768798828, 53.843589782714844, 53.9981803894043, 54.28096389770508, 54.32588195800781, 55.05494689941406, 56.05022430419922, 56.499481201171875, 57.05802917480469, 58.01897048950195, 58.06586456298828, 58.122093200683594, 58.476173400878906, 58.530391693115234, 58.56881332397461, 59.04990768432617, 59.0692138671875, 59.275753021240234, 59.917213439941406, 60.199073791503906, 61.179229736328125, 61.83152389526367, 62.745792388916016, 62.8454475402832, 63.19762420654297, 64.54855346679688, 65.32366943359375, 65.98164367675781, 66.39342498779297, 66.67872619628906, 66.82299041748047, 66.95848846435547, 67.05487060546875, 68.382080078125, 68.57206726074219, 68.90406799316406, 68.943359375, 69.07054138183594, 69.84658813476562, 70.06578063964844, 70.07386016845703, 70.78033447265625, 70.9183578491211, 70.91999053955078, 70.92168426513672, 70.9234619140625, 70.92621612548828, 71.07360076904297, 71.96411895751953, 72.0769271850586, 72.07925415039062, 72.08142852783203, 72.49815368652344, 73.06539916992188, 73.08474731445312, 73.10047149658203, 73.48733520507812, 75.2120132446289, 75.21958923339844, 75.44955444335938, 75.57840728759766, 77.79358673095703, 78.87977600097656, 79.12167358398438, 79.14784240722656, 79.32056427001953, 80.44863891601562, 80.635009765625, 81.71171569824219, 82.55411529541016, 83.90119171142578, 85.08918762207031, 86.8343505859375, 87.91888427734375, 88.02383422851562, 89.0322265625, 89.63616943359375, 90.30382537841797, 91.1600341796875, 91.21309661865234, 91.37796783447266, 92.38092803955078, 94.90684509277344, 97.72271728515625, 100.11244201660156, 100.85271453857422, 100.89164733886719, 101.07950592041016, 101.10960388183594, 101.11575317382812, 101.11910247802734, 103.35782623291016, 103.415283203125, 104.99569702148438, 106.87387084960938, 107.94523620605469, 108.17879486083984, 108.20868682861328, 110.29058837890625, 112.50629425048828, 115.6894302368164, 116.3990707397461, 118.33075714111328, 119.92013549804688, 120.7295150756836, 120.759765625, 122.29757690429688, 123.29830932617188, 123.67903900146484, 126.78114318847656, 129.3465118408203, 130.3855438232422, 132.14620971679688, 138.142578125, 142.27268981933594, 142.89805603027344, 146.11758422851562, 148.2861785888672, 148.57177734375, 148.59523010253906, 148.82923889160156, 150.58946228027344, 155.76861572265625, 156.61026000976562, 157.38235473632812, 157.97315979003906, 161.8260498046875, 161.8734893798828, 163.99037170410156 ]
[ 0.00011785000242525712, 0.00011093999637523666, 0.00031956000020727515, 0.00013128999853506684, 0.0001296499976888299, 0.00010717999975895509, 0.0002771099971141666, 0.00029110998730175197, 0.002319409977644682, 0.00010797999857459217, 0.00029445000109262764, 0.00017216999549418688, 0.00024545000633224845, 0.00010443000064697117, 0.0013592400355264544, 0.006626470014452934, 0.00011572999937925488, 0.0029123700223863125, 0.00011590000212891027, 0.10407085716724396, 0.00027295001200400293, 0.00012234000314492732, 0.0001201799968839623, 0.00028715000371448696, 0.000460790004581213, 0.0032232399098575115, 0.00012803000572603196, 0.00011654999980237335, 0.0003025800106115639, 0.0003274100017733872, 0.00012511000386439264, 0.00011365999671397731, 0.0002601899905130267, 0.00028343001031316817, 0.0002829300065059215, 0.0001385000068694353, 0.00023766999947838485, 0.0003357199893798679, 0.00011700000322889537, 0.0002496700035408139, 0.00011423999967519194, 0.002689929911866784, 0.00028149998979642987, 0.00028020000900141895, 0.0002677300071809441, 0.0002590999938547611, 0.3001836836338043, 0.0002729599946178496, 0.013591200113296509, 0.017368139699101448, 0.000109350003185682, 0.00013441000191960484, 0.00034542998764663935, 0.0009789200266823173, 0.0019513099687173963, 0.0002303200017195195, 0.07687944918870926, 0.00011721999908331782, 0.0017344099469482899, 0.0002037800004472956, 0.03838112950325012, 0.00012062000314472243, 0.004822050221264362, 0.0004593699995893985, 0.00011459000234026462, 0.00015876999532338232, 0.000117709998448845, 0.0002834599872585386, 0.00030926999170333147, 0.00013522000517696142, 0.0002937800018116832, 0.00012917000276502222, 0.00011819999781437218, 0.0002711899869609624, 0.0002686800144147128, 0.00013003000640310347, 0.00014497000665869564, 0.00026733000413514674, 0.0002678300079423934, 0.00013036000018473715, 0.0023157999385148287, 0.00029274000553414226, 0.00014166999608278275, 0.00025382000603713095, 0.0002720500051509589, 0.00029530999017879367, 0.00012183000217191875, 0.0003188900009263307, 0.00028114000451751053, 0.00026212999364361167, 0.00014068999735172838, 0.00026284001069143414, 0.00013154999760445207, 1, 0.00012292999599594623, 0.00013702000433113426, 0.000126069993712008, 0.002540919929742813, 0.0708485022187233, 0.0024763199035078287, 0.0005533299990929663, 0.00010725999891292304, 0.0001504099927842617, 0.00012326000432949513, 0.00014151999494060874, 0.0003315499925520271, 0.00011472999904071912, 0.00012201999925309792, 0.0003045900084543973, 0.00010509999992791563, 0.00013503999798558652, 0.00010410999675514176, 0.0002979600103572011, 0.00012171999696874991, 0.0001370899990433827, 0.00015438999980688095, 0.00027479001437313855, 0.00011854000331368297, 0.00012661999789997935, 0.0003153200086671859, 0.00014277000445872545, 0.00013574000331573188, 0.00011824999819509685, 0.00012047000200254843, 0.00029657999402843416, 0.0013842199696227908, 0.00012099999730708078, 0.00029801999335177243, 0.00027819001115858555, 0.0002943699946627021, 0.0003019699943251908, 0.0003371599887032062, 0.00031234000925906, 0.0002732299908529967, 0.00013702000433113426, 0.00013234000653028488, 0.0002915099903475493, 0.00029312001424841583 ]
65HCD
ESI-QFT
false
CCC(C)C(NC)C(=O)O
[M+H]+
Aminoacids
317.08194
-1
[ 41.00328826904297, 43.01893997192383, 45.03459167480469, 55.01893997192383, 81.03459167480469, 85.02950286865234, 107.01384735107422, 109.02950286865234, 179.0502471923828, 181.06588745117188, 203.0502471923828, 209.06080627441406, 217.06588745117188, 219.04515075683594, 219.08154296875, 221.06080627441406, 229.06588745117188, 231.04515075683594, 231.08154296875, 233.06080627441406, 233.09718322753906, 235.07644653320312, 237.09210205078125, 243.04515075683594, 245.06080627441406, 247.04006958007812, 247.07644653320312, 249.05572509765625, 255.04515075683594, 257.0244140625, 257.060791015625, 259.0400695800781, 259.0764465332031, 261.05572509765625, 261.09210205078125, 263.0713806152344, 265.0870056152344, 271.0400695800781, 271.0764465332031, 273.05572509765625, 275.03497314453125, 275.0713806152344, 283.0400695800781, 285.05572509765625, 287.0713806152344, 289.0506286621094, 289.0870056152344, 291.0662841796875, 301.0506286621094, 313.0506286621094, 315.0662841796875, 317.0819396972656 ]
[ 0.06738678365945816, 0.0057972450740635395, 0.0047071645967662334, 0.0032206918112933636, 0.016301654279232025, 0.005153106525540352, 0.006441383622586727, 0.03200872242450714, 0.13026459515094757, 0.017639480531215668, 0.1263006627559662, 0.05440491437911987, 0.016797145828604698, 0.0806659385561943, 0.009860271587967873, 0.0065404814667999744, 0.04429689794778824, 0.24095728993415833, 0.0319591723382473, 0.46927955746650696, 0.006689128931611776, 0.07080566883087158, 0.0004954910255037248, 0.011644039303064346, 0.2814389169216156, 0.20196214318275452, 0.06599940359592438, 0.10692696273326874, 0.012635021470487118, 0.08695867657661438, 0.12030522525310516, 0.09444059431552887, 0.10985036194324493, 0.05440491437911987, 0.04330591484904289, 0.032256465405225754, 0.00039639283204451203, 0.08413437753915787, 0.0238826684653759, 0.5278961658477783, 0.004409870132803917, 0.017738578841090202, 0.0009909820510074496, 0.5840352773666382, 0.17297591269016266, 0.002873847959563136, 0.09865226596593857, 0.016153007745742798, 0.6001883149147034, 0.01659894920885563, 0.07556238025426865, 1 ]
10-20-40
cfm-predict 4
true
COc1cc2cccc3ccc(=C4C=CC(=O)C(=O)C4)c(c1O)c32
[M-H]-
null
256.015106
1
[ 58.040000915527344, 68.02400207519531, 84.98400115966797, 108.98400115966797, 115.02899932861328, 123, 123.99500274658203, 131.05999755859375, 132.96099853515625, 138.01100158691406, 144.96099853515625, 147.9949951171875, 149.0030059814453, 150.00999450683594, 151.00599670410156, 151.01800537109375, 152.01400756835938, 156.96099853515625, 158.9759979248047, 159.9720001220703, 164.00100708007812, 165.02099609375, 166.0290069580078, 170.96400451660156, 171.9720001220703, 172.9669952392578, 173.98699951171875, 176.01400756835938, 178.01699829101562, 183.9720001220703, 184.97900390625, 186.98199462890625, 194.96400451660156, 196.9669952392578, 210.98199462890625, 211.97799682617188, 220.03799438476562, 229.00399780273438, 256.0150146484375 ]
[ 0.2029999941587448, 0.03999999910593033, 0.03999999910593033, 0.08100000023841858, 0.06599999964237213, 0.23100000619888306, 0.12700000405311584, 0.0860000029206276, 0.12099999934434891, 0.08699999749660492, 0.05999999865889549, 0.02500000037252903, 0.019999999552965164, 0.024000000208616257, 0.0689999982714653, 0.38199999928474426, 0.41600000858306885, 0.5049999952316284, 0.503000020980835, 0.2809999883174896, 0.164000004529953, 0.16599999368190765, 0.3630000054836273, 0.1940000057220459, 0.3269999921321869, 1, 0.054999999701976776, 0.02500000037252903, 0.05999999865889549, 0.24400000274181366, 0.05700000002980232, 0.2759999930858612, 0.09700000286102295, 0.014000000432133675, 0.4059999883174896, 0.08900000154972076, 0.029999999329447746, 0.04500000178813934, 0.10599999874830246 ]
90 % (nominal)
LC-ESI-ITFT
false
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
[M+H]+
null
443.279205
1
[ 41.00218963623047, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.069881439208984, 53.03858184814453, 55.054229736328125, 57.03348922729492, 59.04914093017578, 61.064788818359375, 67.01783752441406, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.01275634765625, 71.04914093017578, 71.08553314208984, 73.06478881835938, 81.03349304199219, 81.06987762451172, 83.04914093017578, 83.08553314208984, 85.06478881835938, 87.08043670654297, 91.01783752441406, 91.05422973632812, 93.03349304199219, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.06478881835938, 97.10118103027344, 99.04405975341797, 99.08043670654297, 99.11682891845703, 105.03349304199219, 107.04914093017578, 107.08553314208984, 109.02841186523438, 109.06478881835938, 109.10118103027344, 111.04405975341797, 111.08043670654297, 111.11682891845703, 113.05970764160156, 113.0960922241211, 113.13247680664062, 115.07536315917969, 117.09101104736328, 119.04914093017578, 121.02841186523438, 121.06478881835938, 123.04405975341797, 123.08043670654297, 125.05970764160156, 127.07536315917969, 129.09100341796875, 131.10665893554688, 135.0440673828125, 135.0804443359375, 137.05970764160156, 137.09608459472656, 139.0753631591797, 139.1117401123047, 141.09100341796875, 143.10665893554688, 145.02841186523438, 147.0440673828125, 149.05970764160156, 149.09608459472656, 151.0753631591797, 151.1117401123047, 153.09100341796875, 155.10665893554688, 157.122314453125, 159.0804443359375, 163.1117401123047, 165.1273956298828, 167.10665893554688, 169.122314453125, 171.0440673828125, 173.05970764160156, 173.09608459472656, 175.0753631591797, 175.1117401123047, 177.09100341796875, 179.10665893554688, 181.122314453125, 187.0753631591797, 189.09100341796875, 189.1273956298828, 191.10665893554688, 191.14303588867188, 193.122314453125, 193.15869140625, 195.13795471191406, 197.1536102294922, 199.0753631591797, 201.09100341796875, 203.10665893554688, 203.14303588867188, 205.08592224121094, 205.122314453125, 205.15869140625, 207.13795471191406, 207.17434692382812, 209.1536102294922, 211.1692657470703, 213.09100341796875, 213.18490600585938, 215.0702667236328, 215.10665893554688, 217.08592224121094, 217.122314453125, 219.1015625, 219.13795471191406, 221.11721801757812, 221.1536102294922, 223.13287353515625, 223.1692657470703, 225.18490600585938, 227.2005615234375, 229.08592224121094, 231.1015625, 233.11721801757812, 235.13287353515625, 237.1485137939453, 239.16416931152344, 247.1692657470703, 249.1485137939453, 251.16416931152344, 253.17982482910156, 255.13795471191406, 257.1172180175781, 259.13287353515625, 261.1485290527344, 263.1641845703125, 265.1798095703125, 267.1954650878906, 269.1535949707031, 269.21112060546875, 271.13287353515625, 271.2267761230469, 273.1485290527344, 273.1849060058594, 275.1641845703125, 275.2005615234375, 279.23187255859375, 285.1485290527344, 285.1849060058594, 287.1641845703125, 287.2005615234375, 289.1798095703125, 289.2162170410156, 291.1954650878906, 293.21112060546875, 295.2267761230469, 297.242431640625, 299.1641845703125, 299.2005615234375, 301.1798095703125, 301.2162170410156, 303.1954650878906, 305.21112060546875, 307.2267761230469, 309.1849060058594, 311.1641845703125, 311.2005615234375, 313.1798095703125, 313.2162170410156, 315.1954650878906, 317.21112060546875, 319.2267761230469, 321.242431640625, 325.1798095703125, 327.1954650878906, 329.21112060546875, 331.2267761230469, 333.242431640625, 343.2267761230469, 347.258056640625, 355.1903991699219, 357.2060546875, 359.2216796875, 361.2373352050781, 365.21112060546875, 367.2267761230469, 371.2216796875, 379.2267761230469, 381.242431640625, 383.2216796875, 383.258056640625, 385.2373352050781, 397.2373352050781, 397.2737121582031, 399.21661376953125, 399.25299072265625, 401.23223876953125, 401.2686462402344, 403.2478942871094, 407.258056640625, 409.2373352050781, 411.25299072265625, 415.2843017578125, 417.2635498046875, 423.25299072265625, 425.2686462402344, 427.2478942871094, 441.2635498046875, 443.2792053222656 ]
[ 0.015862807631492615, 0.2548052966594696, 0.011361200362443924, 0.3281171917915344, 0.005216148681938648, 0.03572704643011093, 0.11754197627305984, 0.00564487325027585, 0.00843158271163702, 0.005073240492492914, 0.31504109501838684, 0.11704180389642715, 0.11832797527313232, 0.13111825287342072, 0.01114683784544468, 0.39228296279907227, 0.027366917580366135, 0.00421579135581851, 0.23322615027427673, 0.08360128849744797, 0.10460878908634186, 0.11446945369243622, 0.3291890025138855, 0.0066452305763959885, 0.026438012719154358, 0.036370132118463516, 0.3822079300880432, 0.38035011291503906, 0.6892461776733398, 0.4699535667896271, 0.26037871837615967, 0.3134690821170807, 0.025008931756019592, 0.1934976726770401, 0.1314755231142044, 0.09560557454824448, 0.9797784686088562, 0.3200428783893585, 0.033869240432977676, 0.8815290927886963, 0.2347981482744217, 0.03415505588054657, 0.16341550648212433, 0.26881030201911926, 0.08345837891101837, 0.12683100998401642, 0.13869239389896393, 0.03165416046977043, 0.013933547772467136, 0.2881028950214386, 0.5796355605125427, 0.4110753834247589, 0.14955341815948486, 0.012147195637226105, 0.12182922661304474, 0.0658806711435318, 0.05487674102187157, 0.0025723471771925688, 0.8925330638885498, 0.015862807631492615, 0.6236513257026672, 0.08410146832466125, 0.1486959606409073, 0.04394426569342613, 0.09167560189962387, 0.02558056451380253, 0.052518755197525024, 0.051232583820819855, 0.1602715253829956, 0.017792068421840668, 0.16234369575977325, 0.013076098635792732, 0.11647016555070877, 0.07474097609519958, 0.02843872830271721, 0.011789925396442413, 0.06802429258823395, 0.08181493729352951, 0.028152910992503166, 0.0066452305763959885, 0.023365488275885582, 0.43108251690864563, 0.024794569239020348, 0.09203287214040756, 0.09603429585695267, 0.15712754428386688, 0.03415505588054657, 0.045516256242990494, 0.15991425514221191, 0.05809217691421509, 0.0783851370215416, 0.13376206159591675, 0.10825295001268387, 0.05459092557430267, 0.27817076444625854, 0.028653090819716454, 0.01271882839500904, 0.09124687314033508, 0.07352625578641891, 0.09138978272676468, 0.5389067530632019, 0.027795640751719475, 0.05487674102187157, 0.17056091129779816, 0.039299748837947845, 0.10003572702407837, 0.35148265957832336, 0.09603429585695267, 0.2217935025691986, 0.007502679713070393, 0.06623794138431549, 0.22343693673610687, 0.04651661217212677, 0.1852804571390152, 0.14583779871463776, 0.044230081140995026, 0.00557341892272234, 0.010718113742768764, 0.0012861735885962844, 0.054090745747089386, 0.0905323326587677, 0.03872811794281006, 0.0020721687469631433, 0.03879957273602486, 0.0943908542394638, 0.06059306859970093, 0.0005716326995752752, 0.06852447241544724, 0.053233299404382706, 0.023151125758886337, 0.045087531208992004, 0.047588422894477844, 0.04487317055463791, 0.06373704969882965, 0.021507680416107178, 0.017577705904841423, 0.010360843501985073, 0.06559485197067261, 0.0535905696451664, 0.044230081140995026, 0.022079313173890114, 0.04351554065942764, 0.025794927030801773, 0.020864594727754593, 0.09117542207241058, 0.057877812534570694, 0.02179349772632122, 0.022079313173890114, 0.02136477269232273, 0.04980350285768509, 0.034798141568899155, 0.07052518427371979, 0.14169345796108246, 0.027009645476937294, 0.047874242067337036, 0.05852090194821358, 0.103108249604702, 0.02307967096567154, 0.0112897465005517, 0.0410861037671566, 0.0019292604411020875, 0.1317613422870636, 0.0657377615571022, 0.06002143770456314, 0.02229367569088936, 0.14305108785629272, 0.12990354001522064, 0.15276885032653809, 0.013004644773900509, 0.06337977945804596, 0.0012861735885962844, 0.02750982530415058, 0.2641657590866089, 0.03458378091454506, 0.15569846332073212, 0.06337977945804596, 0.15719899535179138, 0.14548052847385406, 0.0697391927242279, 0.061093248426914215, 0.04287245497107506, 0.04816005751490593, 0.09503394365310669, 0.053233299404382706, 0.04744551703333855, 0.1600571572780609, 0.032654520124197006, 0.0947481244802475, 0.021650590002536774, 0.024866024032235146, 0.30189353227615356, 0.010217934846878052, 0.23944266140460968, 0.0012147194938734174, 0.21993568539619446, 0.01464808825403452, 0.0014290817780420184, 0.0494462326169014, 0.0019292604411020875, 0.09803501516580582, 0.7739906907081604, 0.025294747203588486, 0.02722400799393654, 0.01650589518249035, 0.008145766332745552, 0.02222222276031971, 0.9344051480293274, 0.14891032874584198, 0.16527330875396729, 1 ]
10-20-40
cfm-predict 4
true
CC(=CC(=O)CC1(C)CCCC1(C)C(=O)CC1OC1(C)C)CCc1cc(O)cc(C)c1O
[M+H]+
null
329.195862
1
[ 29.0385799407959, 39.02293014526367, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 45.069881439208984, 47.04914093017578, 51.02293014526367, 53.03858184814453, 55.054229736328125, 57.069881439208984, 59.08552932739258, 61.028411865234375, 63.04405975341797, 65.03858184814453, 67.05422973632812, 69.06987762451172, 71.08553314208984, 73.10118103027344, 195.065185546875, 197.08084106445312, 199.09649658203125, 201.1121368408203, 203.12779235839844, 205.1434326171875, 209.08084106445312, 211.09649658203125, 213.1121368408203, 215.09140014648438, 215.12779235839844, 217.1070556640625, 217.1434326171875, 219.15908813476562, 223.09649658203125, 225.1121368408203, 227.09140014648438, 227.12779235839844, 229.1070556640625, 229.1434326171875, 231.12269592285156, 237.1121368408203, 239.09140014648438, 239.12779235839844, 241.1070556640625, 241.1434326171875, 243.12269592285156, 243.15908813476562, 245.1383514404297, 247.1540069580078, 249.1485137939453, 251.16416931152344, 253.1070556640625, 255.12269592285156, 257.1019592285156, 259.11761474609375, 261.1332702636719, 263.1488952636719, 265.1434326171875, 265.16455078125, 267.1227111816406, 267.1590881347656, 269.1383361816406, 269.17474365234375, 271.11761474609375, 273.1332702636719, 275.1488952636719, 277.16455078125, 279.1802062988281, 283.15399169921875, 285.1332702636719, 285.1696472167969, 287.1488952636719, 287.185302734375, 289.16455078125, 293.17474365234375, 299.1488952636719, 301.16455078125, 303.1802062988281, 309.1696472167969, 311.185302734375, 313.16455078125, 327.1802062988281, 329.19586181640625 ]
[ 0.026666002348065376, 0.025569455698132515, 0.27543237805366516, 0.18068085610866547, 0.5178188681602478, 0.03583711385726929, 0.013009021990001202, 0.0059313164092600346, 0.004336340352892876, 0.014055724255740643, 0.13048896193504333, 0.5670139193534851, 0.043861836194992065, 0.07705727219581604, 0.0007974879117682576, 0.04445995017886162, 0.026018043980002403, 0.16228878498077393, 0.4201764464378357, 0.13273189961910248, 0.027114588767290115, 0.04769974574446678, 0.038777850568294525, 0.03035438433289528, 0.006629118230193853, 0.004934456665068865, 0.02995564043521881, 0.08852116018533707, 0.06843443214893341, 0.011513731442391872, 0.013357922434806824, 0.0041868113912642, 0.002841050736606121, 0.0018441907595843077, 0.011663260869681835, 0.01978766918182373, 0.0063300603069365025, 0.006280217319726944, 0.03249763324856758, 0.0036883815191686153, 0.012959178537130356, 0.007177391089498997, 0.0034890095703303814, 0.02377510815858841, 0.010417185723781586, 0.009520011954009533, 0.0038877534680068493, 0.0028908937238156796, 0.0014454468619078398, 0.0009968598606064916, 0.07745601236820221, 0.305487722158432, 0.015202113427221775, 0.06908238679170609, 0.01968798227608204, 0.011463888920843601, 0.007675820961594582, 0.014952898025512695, 0.013058864511549473, 0.020884213969111443, 0.011762946844100952, 0.09076409041881561, 0.01869112253189087, 0.5867018699645996, 0.03194935992360115, 0.05128844082355499, 0.01340776588767767, 0.02222997508943081, 0.02028609812259674, 0.02681553177535534, 0.0063300603069365025, 0.037780988961458206, 0.01470368355512619, 0.11787868291139603, 0.004884613677859306, 0.01819269359111786, 0.0167472455650568, 0.007576134987175465, 0.003987439442425966, 0.0061306883580982685, 0.26880326867103577, 0.010516871698200703, 0.03234810382127762, 1 ]
10-20-40
cfm-predict 4
true
CCCCCC1OC(=O)C(C)C(=O)CC(OC(C)=O)CCC1O
[M+H]+
Macrolide lactones
266.139008
1
[ 55.018409729003906, 56.04991912841797, 60.04486846923828, 68.04988098144531, 68.67298889160156, 70.0655288696289, 72.04464721679688, 72.41007232666016, 72.6756362915039, 78.04682922363281, 80.04978942871094, 84.04450988769531, 91.05420684814453, 93.0703125, 98.06009674072266, 102.05493927001953, 104.26142883300781, 107.04974365234375, 109.06442260742188, 117.01612091064453, 118.06536865234375, 119.04878234863281, 119.08592224121094, 121.0647964477539, 123.93309783935547, 129.0697784423828, 131.0719757080078, 132.05654907226562, 133.0652618408203, 135.08035278320312, 144.0565948486328, 145.0648193359375, 146.07272338867188, 147.0683135986328, 147.08035278320312, 149.0835723876953, 149.09616088867188, 150.09136962890625, 150.101806640625, 151.0755157470703, 156.08084106445312, 157.08847045898438, 159.0804901123047, 160.07589721679688, 161.0960693359375, 162.09153747558594, 163.0751495361328, 163.09934997558594, 164.10707092285156, 171.08042907714844, 173.08377075195312, 176.10694885253906, 177.09095764160156, 178.12216186523438, 179.53143310546875, 184.5463104248047, 186.0911102294922, 188.10696411132812, 189.0908660888672, 191.09471130371094, 206.11756896972656, 214.20298767089844, 224.12799072265625, 248.12815856933594, 251.11573791503906, 266.13848876953125 ]
[ 0.00028936349553987384, 0.004765295889228582, 0.016346009448170662, 0.002670498099178076, 0.00025394975091330707, 0.0064246561378240585, 0.0023066143039613962, 0.00027344244881533086, 0.00023070380848366767, 0.00036170435487292707, 0.001410556142218411, 0.0022682342678308487, 0.0022665392607450485, 0.000253344391239807, 0.024271724745631218, 0.002306190552189946, 0.0002670255780685693, 0.00028288608882576227, 0.0003170285781379789, 0.0002442034019622952, 0.0005617768038064241, 0.0004861669731326401, 0.000258732121437788, 0.40422794222831726, 0.00022610306041315198, 0.0003683028044179082, 0.0002468670136295259, 0.00041001231875270605, 0.00028149376157671213, 0.0018910327926278114, 0.005242503713816404, 0.02133607678115368, 0.0003009864594787359, 0.0018303148681297898, 0.022169237956404686, 0.0012963241897523403, 0.003491309704259038, 0.016987452283501625, 0.000280404114164412, 0.0013635194627568126, 0.000420182419475168, 0.0018180864863097668, 0.03757844865322113, 0.0012449894566088915, 0.009995813481509686, 0.003244382096454501, 0.0020748209208250046, 0.0010241529671475291, 0.0002730186970438808, 0.007684477139264345, 0.005629330407828093, 0.0019486027304083109, 0.005312483292073011, 0.00045953100197948515, 0.0003092799161095172, 0.00026115356013178825, 0.001163386506959796, 0.07985493540763855, 0.008382217958569527, 0.000414673617342487, 0.2623532712459564, 0.0002898477832786739, 0.012459519319236279, 0.0009436397231183946, 0.0005422235699370503, 1 ]
null
Orbitrap
false
COc1ccc(CC2NCC(O)C2OC(C)=O)cc1
[M+H]+
Pyrrolidine alkaloids
621.25415
1
[ 29.0385799407959, 41.00218963623047, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 47.04914093017578, 53.03858184814453, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.04914093017578, 61.064788818359375, 65.03858184814453, 67.05422973632812, 69.03349304199219, 71.04914093017578, 71.08553314208984, 73.02841186523438, 73.06478881835938, 75.04405975341797, 75.08043670654297, 81.03349304199219, 83.04914093017578, 85.06478881835938, 87.08043670654297, 89.05970764160156, 89.0960922241211, 95.04914093017578, 97.06478881835938, 99.04405975341797, 99.08043670654297, 101.05970764160156, 103.07536315917969, 111.04405975341797, 113.05970764160156, 115.07536315917969, 117.09101104736328, 125.02332305908203, 127.03897094726562, 129.05462646484375, 131.0702667236328, 133.08592224121094, 143.0702667236328, 149.0233154296875, 153.05462646484375, 155.0702667236328, 157.04954528808594, 161.08084106445312, 167.0702667236328, 169.08592224121094, 171.065185546875, 171.1015625, 173.08084106445312, 173.11721801757812, 175.09649658203125, 175.13287353515625, 177.1121368408203, 183.065185546875, 185.08084106445312, 185.11721801757812, 187.09649658203125, 187.13287353515625, 189.1121368408203, 191.12779235839844, 195.1015625, 197.11721801757812, 199.09649658203125, 199.13287353515625, 201.1121368408203, 201.1485137939453, 203.09140014648438, 203.12779235839844, 205.1434326171875, 213.1121368408203, 215.12779235839844, 217.1434326171875, 225.07574462890625, 227.09140014648438, 229.1070556640625, 229.1434326171875, 231.12269592285156, 241.07066345214844, 243.065185546875, 243.0863037109375, 245.08084106445312, 245.10195922851562, 247.09649658203125, 247.11761474609375, 249.1121368408203, 249.1332550048828, 251.12779235839844, 257.1019592285156, 261.07574462890625, 263.0914001464844, 265.1070556640625, 267.1227111816406, 273.0968933105469, 275.1125183105469, 295.15399169921875, 297.1696472167969, 307.11761474609375, 321.0968933105469, 331.11761474609375, 333.0968933105469, 333.1332702636719, 335.1125183105469, 345.1332702636719, 347.1125183105469, 347.1488952636719, 349.16455078125, 351.1074523925781, 351.1802062988281, 353.1230773925781, 355.11761474609375, 357.1332702636719, 359.1488952636719, 361.16455078125, 363.1802062988281, 373.091796875, 373.128173828125, 375.1074523925781, 375.1438293457031, 377.15948486328125, 379.1751403808594, 381.1907653808594, 387.1074523925781, 391.10235595703125, 393.1180114746094, 399.1649475097656, 403.10235595703125, 405.1180114746094, 407.1336669921875, 415.13873291015625, 417.1180114746094, 419.1336669921875, 421.1493225097656, 431.1336669921875, 433.1493225097656, 435.1649475097656, 437.18060302734375, 445.1493225097656, 447.1285705566406, 447.1649475097656, 449.14422607421875, 449.18060302734375, 451.1598815917969, 459.1649475097656, 461.18060302734375, 463.1598815917969, 463.1962585449219, 465.1755065917969, 465.2119140625, 471.1649475097656, 473.18060302734375, 475.1962585449219, 477.1755065917969, 477.2119140625, 479.15478515625, 479.191162109375, 479.2275695800781, 481.2068176269531, 483.22247314453125, 487.1598815917969, 489.1755065917969, 491.191162109375, 493.2068176269531, 495.22247314453125, 497.2381286621094, 501.1755065917969, 505.1704406738281, 507.18609619140625, 509.2017517089844, 511.2173767089844, 517.17041015625, 519.1860961914062, 521.2017211914062, 527.191162109375, 531.1860961914062, 533.2017211914062, 535.2174072265625, 537.2330322265625, 543.1860961914062, 545.2017211914062, 547.1810302734375, 547.2174072265625, 549.1966552734375, 549.2330322265625, 551.2122802734375, 551.2487182617188, 553.2279663085938, 557.2017211914062, 559.2174072265625, 561.1966552734375, 561.2330322265625, 563.2122802734375, 565.2279663085938, 575.2122802734375, 575.2487182617188, 577.2279663085938, 579.2435913085938, 585.2330322265625, 589.2279663085938, 591.2072143554688, 591.2435913085938, 593.222900390625, 593.25927734375, 595.238525390625, 603.2435913085938, 605.222900390625, 621.254150390625 ]
[ 0.010841121897101402, 0.016341788694262505, 0.12528705596923828, 0.08731642365455627, 0.0634445920586586, 0.062002670019865036, 0.001441922620870173, 0.05933244153857231, 0.0639786347746849, 0.04053404554724693, 0.11225634068250656, 0.00854472629725933, 0.0008544726297259331, 0.03263017535209656, 0.07220293581485748, 0.01885180175304413, 0.1334579437971115, 0.020774366334080696, 0.016555408015847206, 0.00961281731724739, 0.02664886601269245, 0.0061949267983436584, 0.005554072093218565, 0.06761014461517334, 0.042937248945236206, 0.08037383109331131, 0.00838451273739338, 0.001975968014448881, 0.0684112161397934, 0.592363178730011, 0.020934579893946648, 0.2563951909542084, 0.02312416583299637, 0.06061415374279022, 0.007263017352670431, 0.05612817034125328, 0.35407209396362305, 0.008437917567789555, 0.009238985367119312, 0.016074765473604202, 0.028304405510425568, 0.0264886524528265, 0.02232309803366661, 0.0070493994280695915, 0.02333778329193592, 0.0016021361807361245, 0.08592790365219116, 0.009879839606583118, 0.0027236314490437508, 0.008758344687521458, 0.01778371073305607, 0.07038718461990356, 0.021789051592350006, 0.03925233706831932, 0.04405874386429787, 0.07487316429615021, 0.00961281731724739, 0.020881174132227898, 0.007423230912536383, 0.03417890518903732, 0.033431243151426315, 0.0626969262957573, 0.00945260375738144, 0.06008010730147362, 0.052336446940898895, 0.005874499212950468, 0.02333778329193592, 0.017142856493592262, 0.02552736923098564, 0.02130841091275215, 0.011001335456967354, 0.011321762576699257, 0.0009078771690838039, 0.0160213615745306, 0.007530040107667446, 0.012550067156553268, 0.0002670226967893541, 0.039732977747917175, 0.007530040107667446, 0.05164219066500664, 0.0105740986764431, 0.0015487316995859146, 0.021682243794202805, 0.0009078771690838039, 0.03823764994740486, 0.012817089445888996, 0.12368491291999817, 0.02552736923098564, 0.08309746533632278, 0.025046728551387787, 0.02232309803366661, 0.05607476457953453, 0.003578104078769684, 0.02974632754921913, 0.18184246122837067, 0.045821093022823334, 0.043044060468673706, 0.015220293775200844, 0.045874498784542084, 0.016662215813994408, 0.016662215813994408, 0.0017089452594518661, 0.15092122554779053, 0.0024032043293118477, 0.021682243794202805, 0.005340454168617725, 0.04902536794543266, 0.008117490448057652, 0.0006408544722944498, 0.00763684930279851, 0.06702269613742828, 0.006141521967947483, 0.010841121897101402, 0.043791722506284714, 0.03588785231113434, 0.11823765188455582, 0.011909211985766888, 0.0056608812883496284, 0.0030974633991718292, 0.017730306833982468, 0.03887850418686867, 0.014312416315078735, 0.21196261048316956, 1, 0.7759145498275757, 0.01692923903465271, 0.06152202934026718, 0.02008010633289814, 0.03599466010928154, 0.0160213615745306, 0.031295061111450195, 0.039519358426332474, 0.12528705596923828, 0.014953271485865116, 0.019439252093434334, 0.047903873026371, 0.028304405510425568, 0.04325767606496811, 0.08849132061004639, 0.09879839420318604, 0.09116154909133911, 0.003738317871466279, 0.008758344687521458, 0.01217623520642519, 0.04576769098639488, 0.07508677989244461, 0.03706274926662445, 0.0033110815566033125, 0.00453938590362668, 0.003951936028897762, 0.0012817089445888996, 0.016234980896115303, 0.0021895861718803644, 0.11722296476364136, 0.08074766397476196, 0.04357810318470001, 0.01271028071641922, 0.01885180175304413, 0.001174899865873158, 0.013190921396017075, 0.08582109212875366, 0.012817089445888996, 0.014419225975871086, 0.06664886325597763, 0.4686248302459717, 0.257463276386261, 0.07417890429496765, 0.054526034742593765, 0.0630173534154892, 0.0061949267983436584, 0.08064085245132446, 0.36571428179740906, 0.021789051592350006, 0.061842456459999084, 0.015647530555725098, 0.017676902934908867, 0.03209612891077995, 0.053404539823532104, 0.027076100930571556, 0.0320427231490612, 0.00021361815743148327, 0.015060080215334892, 0.009559412486851215, 0.04448598250746727, 0.02979973331093788, 0.08614151924848557, 0.0794125497341156, 0.03829105570912361, 0.037436582148075104, 0.045073430985212326, 0.001441922620870173, 0.016555408015847206, 0.08736982941627502, 0.01479305699467659, 0.010307076387107372, 0.10237649828195572, 0.04032042622566223, 0.10899866372346878, 0.017570093274116516, 0.21046729385852814, 0.14376501739025116, 0.5728170871734619, 0.03060080111026764, 0.0032576769590377808, 0.04341788962483406, 0.0894526019692421, 0.1001335084438324, 0.043791722506284714, 0.8702269792556763, 0.011855808086693287, 0.7713751792907715 ]
10-20-40
cfm-predict 4
true
CC1OC(OC2CCC(c3ccc4c(c3O)C(=O)C3(O)CCC5(O)CC(C)(O)CC(=O)C5(O)C3(O)C4=O)OC2C)CCC1O
[M+H]+
Angucyclines
301.071808
-1
[ 65.00299835205078, 79.05500030517578, 89.00399780273438, 89.03600311279297, 91.01799774169922, 94.00599670410156, 97.02899932861328, 107.05000305175781, 108.02100372314453, 109.02899932861328, 117.03399658203125, 134.03700256347656, 135.0449981689453, 135.1479949951172, 149.99600219726562, 165.01800537109375 ]
[ 0.1080000028014183, 0.01899999938905239, 0.04800000041723251, 0.013000000268220901, 0.02199999988079071, 0.019999999552965164, 0.0430000014603138, 0.03400000184774399, 0.01600000075995922, 0.017999999225139618, 0.01600000075995922, 0.15600000321865082, 1, 0.024000000208616257, 0.019999999552965164, 0.009999999776482582 ]
40 V
LC-ESI-QTOF
false
COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)CC2=O
[M-H]-
Flavanones
177.164871
-1
[ 39.02402114868164, 41.039669036865234, 43.055320739746094, 49.00836944580078, 51.02402114868164, 53.039669036865234, 55.055320739746094, 57.07096862792969, 63.02402114868164, 65.0396728515625, 67.0553207397461, 69.07096862792969, 71.08661651611328, 75.02401733398438, 77.0396728515625, 79.0553207397461, 81.07096862792969, 83.08661651611328, 85.1022720336914, 89.0396728515625, 91.0553207397461, 93.07096862792969, 95.08661651611328, 97.1022720336914, 99.117919921875, 103.0553207397461, 105.07096862792969, 107.08661651611328, 109.1022720336914, 111.117919921875, 113.1335678100586, 117.07096862792969, 119.08661651611328, 121.1022720336914, 123.117919921875, 125.1335678100586, 127.14922332763672, 133.10226440429688, 135.117919921875, 137.13357543945312, 147.117919921875, 149.13357543945312, 151.1492156982422, 161.13357543945312, 175.1492156982422, 177.1648712158203 ]
[ 0.021738378331065178, 0.02433452196419239, 0.020872997120022774, 0.053515177220106125, 0.23926061391830444, 0.13043026626110077, 0.03873446583747864, 0.022153761237859726, 0.11222264170646667, 0.3472255766391754, 0.27031049132347107, 0.033507563173770905, 0.02603066898882389, 0.003288448788225651, 0.044238291680812836, 0.017896084114909172, 0.04309598729014397, 0.017896084114909172, 0.017515316605567932, 0.06815742701292038, 0.10889957845211029, 0.3055834472179413, 0.09138426184654236, 0.07487279176712036, 0.026722973212599754, 0.003980753943324089, 0.07850739359855652, 0.12984180450439453, 0.06376129388809204, 0.08359583467245102, 0.03752293437719345, 0.029146041721105576, 0.044238291680812836, 0.0881650447845459, 0.17965315282344818, 0.21565301716327667, 0.05223441496491432, 0.07013049721717834, 0.09650731831789017, 0.0661497488617897, 0.03278064355254173, 0.07383432984352112, 0.019730692729353905, 0.022915296256542206, 0.03759216144680977, 1 ]
10-20-40
cfm-predict 4
true
C=CCC=CCC=CCCCCC
[M-H]-
Hydrocarbons
222.112473
1
[ 39.02293014526367, 41.03858184814453, 42.03382873535156, 43.01784133911133, 44.01308822631836, 44.04948043823242, 44.997108459472656, 45.03348922729492, 51.02293014526367, 58.02873992919922, 59.012760162353516, 60.04439163208008, 61.028411865234375, 62.06003952026367, 63.02293014526367, 63.04405975341797, 65.03858184814453, 70.02873992919922, 72.04438781738281, 75.0229263305664, 77.03858184814453, 79.05422973632812, 81.06987762451172, 82.02873992919922, 83.01275634765625, 84.04438781738281, 85.02841186523438, 86.02365112304688, 86.06004333496094, 88.03929901123047, 89.03858184814453, 91.05422973632812, 93.06987762451172, 95.08553314208984, 97.10118103027344, 98.02365112304688, 100.03929901123047, 101.03858184814453, 102.05494689941406, 103.05422973632812, 105.06987762451172, 112.03929901123047, 114.05494689941406, 116.04947662353516, 118.06513214111328, 120.08078002929688, 122.09642791748047, 129.0334930419922, 130.04986572265625, 131.04913330078125, 133.06478881835938, 135.0804443359375, 142.04986572265625, 142.06512451171875, 144.0443878173828, 144.06552124023438, 144.08078002929688, 145.06478881835938, 146.06004333496094, 146.096435546875, 148.07568359375, 150.09133911132812, 152.10699462890625, 158.06004333496094, 160.07568359375, 161.05970764160156, 162.09133911132812, 163.0753631591797, 164.0706024169922, 164.10699462890625, 172.07568359375, 176.0706024169922, 178.0862579345703, 180.10191345214844, 190.0862579345703, 192.10191345214844, 194.1175537109375, 204.10191345214844, 206.0811767578125, 220.09681701660156, 222.1124725341797 ]
[ 0.003988937474787235, 0.004627167247235775, 0.013136900030076504, 0.1290288269519806, 0.006967343855649233, 0.007552388124167919, 0.015104776248335838, 0.01058398000895977, 0.009413892403244972, 0.006435485556721687, 0.03909158706665039, 0.022125305607914925, 0.006063184700906277, 0.0005318582989275455, 0.011222210712730885, 0.00010637166269589216, 0.10328688472509384, 0.03494309261441231, 0.032071057707071304, 0.007020529825240374, 0.01787043921649456, 0.06674821674823761, 0.011115838773548603, 0.01659397967159748, 0.0008509733015671372, 0.059834059327840805, 0.003350707469508052, 0.008350175805389881, 0.010424423031508923, 0.02372088097035885, 0.009679821319878101, 0.8198063969612122, 0.07797043025493622, 0.00547814043238759, 0.002286990638822317, 0.00223380490206182, 0.00478672469034791, 0.06488671153783798, 0.029358578845858574, 0.3648016154766083, 0.044037867337465286, 0.009998936206102371, 0.0008509733015671372, 0.028667163103818893, 0.1608339548110962, 1, 0.05515370890498161, 0.020263802260160446, 0.008775661699473858, 0.04823954775929451, 0.019678758457303047, 0.003244335763156414, 0.0006382299470715225, 0.006382299587130547, 0.002393362345173955, 0.005744069814682007, 0.03887884318828583, 0.0059568132273852825, 0.021646633744239807, 0.028560791164636612, 0.14604829251766205, 0.014466546475887299, 0.011488139629364014, 0.006648228969424963, 0.011488139629364014, 0.010849909856915474, 0.5842995643615723, 0.02967769466340542, 0.021540261805057526, 0.03563450649380684, 0.002340176608413458, 0.0005318582989275455, 0.011647696606814861, 0.24997340142726898, 0.1524837762117386, 0.00989256426692009, 0.01021167915314436, 0.04116583243012428, 0.004893096629530191, 0.0008509733015671372, 0.5035102367401123 ]
10-20-40
cfm-predict 4
true
COC(=O)C(Cc1ccccc1)NC(C)=O
[M+H]+
Dipeptides
933.287048
1
[ 29.0385799407959, 41.03858184814453, 43.01784133911133, 45.03348922729492, 47.012760162353516, 47.04914093017578, 49.028411865234375, 57.03348922729492, 59.012760162353516, 59.04914093017578, 61.028411865234375, 63.04405975341797, 65.03858184814453, 71.01275634765625, 71.04914093017578, 73.02841186523438, 75.04405975341797, 77.02332305908203, 77.05970764160156, 79.03897094726562, 89.02332305908203, 91.03897094726562, 93.05461883544922, 95.04914093017578, 103.03897094726562, 105.05461883544922, 107.07026672363281, 117.01824188232422, 117.05461883544922, 119.03388977050781, 121.0495376586914, 123.06519317626953, 129.0182342529297, 131.0702667236328, 133.04954528808594, 135.065185546875, 141.0182342529297, 143.0338897705078, 145.04954528808594, 147.02879333496094, 147.065185546875, 149.04444885253906, 149.08084106445312, 151.0601043701172, 153.07574462890625, 157.01315307617188, 159.02879333496094, 161.04444885253906, 163.0601043701172, 165.07574462890625, 171.02879333496094, 173.008056640625, 173.04444885253906, 175.0601043701172, 177.07574462890625, 179.0550079345703, 179.09140014648438, 181.07066345214844, 187.0601043701172, 189.07574462890625, 195.0499267578125, 197.06558227539062, 203.0550079345703, 205.07066345214844, 207.0863037109375, 209.10195922851562, 231.0863037109375, 233.10195922851562, 235.11761474609375, 237.06048583984375, 239.07614135742188, 241.091796875, 249.0968780517578, 251.11253356933594, 269.0444641113281, 271.0600891113281, 271.08123779296875, 273.0968933105469, 275.0914001464844, 277.1070556640625, 281.1230773925781, 283.13873291015625, 285.03936767578125, 287.0550231933594, 289.0706481933594, 291.0863037109375, 293.1019592285156, 299.0550231933594, 299.0761413574219, 301.0706481933594, 305.1019592285156, 305.1230773925781, 307.11761474609375, 307.13873291015625, 309.1543884277344, 319.10235595703125, 321.1180114746094, 335.0972595214844, 337.1129150390625, 339.071044921875, 339.1285705566406, 351.0921936035156, 353.10784912109375, 355.08123779296875, 357.06048583984375, 359.0761413574219, 361.091796875, 363.1074523925781, 371.0761413574219, 373.091796875, 375.071044921875, 375.1074523925781, 377.1230773925781, 387.071044921875, 399.1074523925781, 401.0867004394531, 403.10235595703125, 405.1180114746094, 415.10235595703125, 417.1180114746094, 419.1336669921875, 421.1493225097656, 431.0972595214844, 433.1129150390625, 435.1285705566406, 437.14422607421875, 439.1598815917969, 443.0972595214844, 445.1129150390625, 447.1285705566406, 449.14422607421875, 451.1598815917969, 459.0921936035156, 461.10784912109375, 463.1235046386719, 471.17083740234375, 475.2021179199219, 481.1551818847656, 483.17083740234375, 485.15008544921875, 485.1864929199219, 487.1657409667969, 489.181396484375, 491.1970520019531, 495.13446044921875, 497.15008544921875, 499.1657409667969, 501.181396484375, 503.1970520019531, 517.1763305664062, 519.1919555664062, 607.165771484375, 623.16064453125, 625.1763305664062, 629.2075805664062, 631.2232666015625, 637.1763305664062, 639.1555786132812, 641.1712036132812, 651.1555786132812, 651.2130737304688, 653.1712036132812, 655.1868896484375, 667.1868896484375, 681.1661376953125, 697.1610717773438, 699.1766967773438, 711.2130737304688, 713.1923828125, 725.1923828125, 727.2080078125, 729.2236328125, 735.2130737304688, 737.228759765625, 739.244384765625, 741.187255859375, 741.2236328125, 743.2029418945312, 745.2185668945312, 751.2080078125, 753.2236328125, 755.2393188476562, 757.2549438476562, 759.1978149414062, 759.2706298828125, 761.2862548828125, 765.2236328125, 769.2185668945312, 771.2341918945312, 773.2498779296875, 775.2655029296875, 777.2811889648438, 781.2185668945312, 783.2341918945312, 785.2135009765625, 785.2498779296875, 787.2291259765625, 789.2447509765625, 791.2604370117188, 793.2760620117188, 795.2341918945312, 797.2135009765625, 799.2291259765625, 801.2447509765625, 811.2291259765625, 813.2447509765625, 815.2604370117188, 817.2760620117188, 819.291748046875, 827.2240600585938, 829.2396850585938, 831.25537109375, 833.27099609375, 835.28662109375, 839.2451782226562, 841.2396850585938, 843.25537109375, 845.27099609375, 847.28662109375, 849.3023071289062, 855.25537109375, 857.234619140625, 857.27099609375, 859.250244140625, 859.28662109375, 861.2659301757812, 861.3023071289062, 863.2815551757812, 865.2971801757812, 867.25537109375, 869.27099609375, 871.250244140625, 871.28662109375, 873.2295532226562, 873.2659301757812, 875.2451782226562, 875.2815551757812, 877.2608032226562, 877.2971801757812, 885.2659301757812, 887.2451782226562, 887.2815551757812, 889.2608032226562, 889.2971801757812, 891.2764892578125, 897.2659301757812, 901.2608032226562, 903.2764892578125, 905.2557373046875, 905.2921142578125, 907.2713623046875, 915.2764892578125, 933.2870483398438 ]
[ 0.021593153476715088, 0.060785602778196335, 0.31740179657936096, 0.6160193085670471, 0.005178845953196287, 0.003949967212975025, 0.0034233047626912594, 0.22646477818489075, 0.028000878170132637, 0.04476629197597504, 0.043274082243442535, 0.01351766474545002, 0.0362958088517189, 0.05310511216521263, 0.10585911571979523, 0.15040597319602966, 0.049506254494190216, 0.0713188499212265, 0.13008558750152588, 0.032214175909757614, 0.0011411015875637531, 0.002194426255300641, 0.09488698840141296, 0.01658986136317253, 0.03401360660791397, 0.1533026099205017, 0.04511740058660507, 0.020320385694503784, 0.018433179706335068, 0.017160411924123764, 0.18275180459022522, 0.0009655475150793791, 0.05486065521836281, 0.0014483212726190686, 0.00833881925791502, 0.0008777704788371921, 0.12438007444143295, 0.14294491708278656, 0.15707702934741974, 0.01825762540102005, 0.12082510441541672, 0.012903225608170033, 0.08496817946434021, 0.022427035495638847, 0.00675883237272501, 0.06420890986919403, 0.04678516462445259, 0.029668642207980156, 0.1751152127981186, 0.23844633996486664, 0.036208029836416245, 0.024182576686143875, 0.014965986832976341, 0.03010752610862255, 0.08246653527021408, 0.05955672636628151, 0.029975861310958862, 0.02628922462463379, 0.031204739585518837, 0.061443932354450226, 0.020890936255455017, 0.03831468150019646, 0.043274082243442535, 0.022032039240002632, 0.08575817197561264, 0.02132982201874256, 0.030502524226903915, 0.05806451663374901, 0.1881062090396881, 0.019442616030573845, 0.012903225608170033, 0.014922098256647587, 0.019969278946518898, 0.17463243007659912, 0.008294930681586266, 0.037612464278936386, 0.02922975644469261, 0.0508229099214077, 0.005442176945507526, 0.03594470024108887, 0.03190695494413376, 0.024402018636465073, 0.14527101814746857, 0.5189818143844604, 0.013385999947786331, 0.026333114132285118, 0.03489137440919876, 0.11933289468288422, 0.01351766474545002, 0.054421767592430115, 0.09945139288902283, 0.03870967775583267, 0.07491771131753922, 0.23633970320224762, 0.028922537341713905, 0.024972569197416306, 0.055036209523677826, 0.32784727215766907, 0.5228439569473267, 0.008777705021202564, 0.42949309945106506, 0.025104235857725143, 0.020144831389188766, 0.007241606246680021, 0.025148123502731323, 0.029010314494371414, 0.005661619361490011, 0.0075049372389912605, 0.04775071144104004, 0.07566381245851517, 0.01821373775601387, 0.0214614886790514, 0.03019530326128006, 0.026640333235263824, 0.010577133856713772, 0.014702655375003815, 0.055913977324962616, 0.031160851940512657, 0.44981348514556885, 0.057581741362810135, 0.028132542967796326, 0.016194865107536316, 0.016897082328796387, 1, 0.003379416186362505, 0.02620144747197628, 0.0414307676255703, 0.10875575989484787, 0.06175115332007408, 0.024972569197416306, 0.05297344923019409, 0.05297344923019409, 0.0278692115098238, 0.009523809887468815, 0.007197717670351267, 0.006188281811773777, 0.005573842208832502, 0.016326529905200005, 0.0333113893866539, 0.033662497997283936, 0.010138249024748802, 0.029800307005643845, 0.20447662472724915, 0.029756419360637665, 0.02391924522817135, 0.040157999843358994, 0.029536975547671318, 0.13144612312316895, 0.060653939843177795, 0.013254334218800068, 0.0909809097647667, 0.13030502200126648, 0.1091068685054779, 0.25595787167549133, 0.058240070939064026, 0.02944919839501381, 0.066842220723629, 0.09080535173416138, 0.04261575639247894, 0.026377001777291298, 0.06978274881839752, 0.04362519085407257, 0.024050910025835037, 0.06495501101016998, 0.010138249024748802, 0.062365591526031494, 0.030809743329882622, 0.005661619361490011, 0.01755541004240513, 0.007636602967977524, 0.19460171461105347, 0.00908492412418127, 0.0261575598269701, 0.003949967212975025, 0.029054202139377594, 0.00833881925791502, 0.0035110819153487682, 0.07373271882534027, 0.012903225608170033, 0.021856484934687614, 0.061575599014759064, 0.15102040767669678, 0.04235242307186127, 0.009304367005825043, 0.04059688374400139, 0.041035767644643784, 0.00157998688519001, 0.3866578936576843, 0.3416721522808075, 0.0045644063502550125, 0.03282861411571503, 0.05889839679002762, 0.0555189810693264, 0.08207153528928757, 0.17472021281719208, 0.009699363261461258, 0.5567697882652283, 0.1547948271036148, 0.12732060253620148, 0.23080974817276, 0.0037305245641618967, 0.028790870681405067, 0.12890058755874634, 0.025938117876648903, 0.26491111516952515, 0.08940092474222183, 0.08676761388778687, 0.03717358037829399, 0.06091726943850517, 0.08062321692705154, 0.14952820539474487, 0.07605881243944168, 0.0038621900603175163, 0.03563747927546501, 0.01189379021525383, 0.1562870293855667, 0.08909370005130768, 0.08970814198255539, 0.06679832935333252, 0.06679832935333252, 0.21220101416110992, 0.18060126900672913, 0.20311608910560608, 0.424270361661911, 0.00798771157860756, 0.20943602919578552, 0.033706385642290115, 0.05218345299363136, 0.033618610352277756, 0.017292078584432602, 0.01189379021525383, 0.13938994705677032, 0.008909369818866253, 0.04445907473564148, 0.1573842465877533, 0.08567039668560028, 0.08154487609863281, 0.03173140063881874, 0.015404871664941311, 0.17375466227531433, 0.19521614909172058, 0.14720210433006287, 0.24050910770893097, 0.03282861411571503, 0.06434057652950287, 0.2791309952735901, 0.005617730785161257, 0.2003072202205658, 0.017248189076781273, 0.28641650080680847, 0.020890936255455017, 0.7688830494880676, 0.7889400720596313 ]
10-20-40
cfm-predict 4
true
CC1OC(O)C(O)C(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5C(O)C(C)OC(O)C5O)cc(O)c4c3=O)C(OOC3OC(CO)C(O)C(O)C3O)C(O)C2(C)O)C1O
[M+H]+
Flavonols
389.19696
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 45.03459167480469, 55.01893997192383, 57.03459167480469, 59.013851165771484, 61.02949905395508, 65.00328826904297, 67.0189437866211, 68.99819946289062, 69.03459167480469, 71.01384735107422, 73.02950286865234, 75.04515075683594, 81.03459167480469, 83.01384735107422, 83.05023956298828, 85.02950286865234, 87.04515075683594, 99.04515075683594, 101.06079864501953, 203.10775756835938, 207.13905334472656, 219.13905334472656, 231.13905334472656, 241.12339782714844, 243.13905334472656, 271.13397216796875, 273.1496276855469, 275.165283203125, 285.1496276855469, 287.1288757324219, 287.165283203125, 289.14453125, 289.180908203125, 291.1601867675781, 297.1496276855469, 299.1288757324219, 299.165283203125, 301.14453125, 303.1601867675781, 305.17584228515625, 311.165283203125, 313.14453125, 313.180908203125, 315.1601867675781, 315.1965637207031, 317.17584228515625, 319.19146728515625, 321.2071228027344, 325.14453125, 327.1601867675781, 327.1965637207031, 329.17584228515625, 331.19146728515625, 339.1601867675781, 341.17584228515625, 343.15509033203125, 343.19146728515625, 345.1707458496094, 345.2071228027344, 347.1864013671875, 353.17584228515625, 355.15509033203125, 357.1707458496094, 359.1864013671875, 361.2020568847656, 369.1707458496094, 371.1864013671875, 373.1656494140625, 387.1813049316406, 389.19696044921875 ]
[ 0.2803036868572235, 0.07095597684383392, 0.0031385188922286034, 0.003605055622756481, 0.03609296679496765, 0.022054458037018776, 1, 0.005937738344073296, 0.03371787443757057, 0.003944355063140392, 0.01170582789927721, 0.01382644847035408, 0.002714394824579358, 0.011366528458893299, 0.003859529970213771, 0.0006785987061448395, 0.053651709109544754, 0.005047077778726816, 0.006870811805129051, 0.008185597136616707, 0.0005089490441605449, 0.0007634235080331564, 0.00033929935307241976, 0.0008482483681291342, 0.0005937738460488617, 0.0008482483681291342, 0.0024599202442914248, 0.008143184706568718, 0.0695139542222023, 0.039825260639190674, 0.009966918267309666, 0.0005513614160008729, 0.002417507814243436, 0.006446687504649162, 0.0034778183326125145, 0.0026295699644833803, 0.0019933837465941906, 0.014335397630929947, 0.0034354059025645256, 0.08779370784759521, 0.00844007171690464, 0.01094240415841341, 0.008906607516109943, 0.012257188558578491, 0.030070405453443527, 0.027525659650564194, 0.1409788727760315, 0.013571973890066147, 0.056323692202568054, 0.0020357961766421795, 0.013105437159538269, 0.03851047530770302, 0.24849435687065125, 0.03079141490161419, 0.44024088978767395, 0.0595894493162632, 0.09763338416814804, 0.5858851671218872, 0.06849605590105057, 0.45542454719543457, 0.012766137719154358, 0.0021206208039075136, 0.03070659004151821, 0.1779625117778778, 0.025956399738788605, 0.04953770339488983, 0.12096022069454193, 0.01056069228798151, 0.006319450214505196, 0.22440411150455475, 0.0007634235080331564, 0.003986767493188381, 0.4664093554019928 ]
10-20-40
cfm-predict 4
true
CC(=O)Oc1cc2c(cc1C(CO)CO)CCC1C(C)(C(=O)O)CCCC21C
[M-H]-
Podocarpane diterpenoids
311.128876
-1
[ 43.01893997192383, 57.03459167480469, 59.05023956298828, 65.0396728515625, 67.0553207397461, 83.05023956298828, 161.0244140625, 175.07644653320312, 185.0244140625, 187.04006958007812, 199.07644653320312, 201.09210205078125, 203.0713653564453, 211.04006958007812, 215.10775756835938, 223.07644653320312, 225.05572509765625, 225.09210205078125, 227.03497314453125, 227.0713653564453, 229.05062866210938, 231.10267639160156, 239.10775756835938, 241.08702087402344, 241.12339782714844, 243.0662841796875, 245.08192443847656, 249.09210205078125, 251.03497314453125, 251.0713653564453, 251.10775756835938, 253.05062866210938, 253.08702087402344, 255.0662841796875, 257.1183166503906, 259.13397216796875, 265.0870056152344, 265.1234130859375, 267.0662841796875, 267.1026611328125, 267.1390380859375, 269.0819396972656, 269.1183166503906, 271.09759521484375, 277.0870056152344, 279.0662841796875, 281.1183166503906, 283.09759521484375, 283.13397216796875, 285.11322021484375, 293.0819396972656, 293.1183166503906, 295.09759521484375, 309.11322021484375, 311.1288757324219 ]
[ 0.006956933066248894, 0.007619498297572136, 0.009228585287928581, 0.01334595400840044, 0.031329862773418427, 0.02333175577223301, 0.003833412192761898, 0.007619498297572136, 0.0356365367770195, 0.006010411772876978, 0.0826786532998085, 0.002650260226801038, 0.025792712345719337, 0.09981069713830948, 0.0025556080508977175, 0.013961192220449448, 0.016327496618032455, 0.10023663192987442, 0.08021769672632217, 0.12233790755271912, 0.022148603573441505, 0.000047326077037723735, 0.0017037388170138001, 0.01481306180357933, 0.06658779084682465, 0.14964506030082703, 0.07614766061306, 0.04789398983120918, 0.021249407902359962, 0.018315192312002182, 0.0288689061999321, 0.01329862792044878, 0.10823474079370499, 0.03805016726255417, 0.019261714071035385, 0.005726455245167017, 0.019214387983083725, 0.12404164671897888, 0.08674869686365128, 0.015380974858999252, 0.5849976539611816, 0.31869378685951233, 0.015901561826467514, 0.06758163869380951, 0.0074775200337171555, 0.1667770892381668, 0.05575011670589447, 0.039375293999910355, 0.11945101618766785, 0.01481306180357933, 0.019072409719228745, 0.015664931386709213, 0.28300994634628296, 0.08253667503595352, 1 ]
10-20-40
cfm-predict 4
true
CC1Oc2c3c(c4ccc(=O)oc4c2C1(C)C)OC(C)(C)C=C3
[M-H]-
Furocoumarins
1,229.786743
1
[ 41.03858184814453, 42.03382873535156, 43.01784133911133, 43.054229736328125, 44.01308822631836, 45.03348922729492, 45.069881439208984, 55.054229736328125, 57.069881439208984, 59.04914093017578, 59.08552932739258, 60.04439163208008, 61.028411865234375, 62.06003952026367, 63.04405975341797, 69.06987762451172, 70.06513214111328, 71.08553314208984, 77.05970764160156, 80.04947662353516, 81.06987762451172, 83.08553314208984, 84.08078002929688, 85.10118103027344, 86.06004333496094, 86.09642791748047, 88.07569122314453, 88.1120834350586, 95.04914093017578, 97.02841186523438, 97.06478881835938, 98.09642791748047, 99.04405975341797, 100.1120834350586, 102.05494689941406, 102.12773132324219, 104.07060241699219, 112.07569122314453, 112.1120834350586, 114.05494689941406, 114.09133911132812, 116.07060241699219, 116.10698699951172, 118.08625793457031, 118.12264251708984, 122.06004333496094, 124.07569122314453, 126.09133911132812, 128.10699462890625, 129.06585693359375, 129.10223388671875, 130.1226348876953, 131.11788940429688, 132.13829040527344, 137.05970764160156, 138.09133911132812, 139.0753631591797, 140.10699462890625, 141.09100341796875, 142.1226348876953, 143.10665893554688, 145.122314453125, 153.10223388671875, 154.0862579345703, 154.1226348876953, 156.10191345214844, 156.13829040527344, 158.1175537109375, 160.13320922851562, 169.133544921875, 171.11279296875, 173.12844848632812, 175.14410400390625, 177.1597442626953, 183.11279296875, 186.1124725341797, 199.1804962158203, 207.11279296875, 213.1597442626953, 215.17539978027344, 227.17539978027344, 239.13902282714844, 241.1546630859375, 242.17506408691406, 243.17031860351562, 245.18597412109375, 247.2016143798828, 249.21726989746094, 251.13902282714844, 259.2016296386719, 266.1863098144531, 268.1655578613281, 270.18121337890625, 279.1339416503906, 281.22235107421875, 283.16522216796875, 285.1808776855469, 287.196533203125, 289.2121887207031, 292.1291809082031, 294.21759033203125, 296.1604919433594, 296.2332458496094, 298.1761169433594, 298.2489013671875, 304.1655578613281, 308.1968688964844, 310.2125244140625, 311.207763671875, 312.2281799316406, 313.2234191894531, 314.2438049316406, 324.2281799316406, 332.1604919433594, 337.2121887207031, 338.2438049316406, 339.22784423828125, 341.24346923828125, 343.2591247558594, 351.23907470703125, 354.2387390136719, 355.2339782714844, 356.25439453125, 362.2438049316406, 364.25946044921875, 366.2751159667969, 367.1976013183594, 381.2132568359375, 381.2496337890625, 382.233642578125, 383.2652893066406, 384.2492980957031, 389.21832275390625, 391.2339782714844, 393.2496337890625, 395.2652893066406, 396.2605285644531, 397.28094482421875, 398.27618408203125, 401.3122253417969, 403.327880859375, 417.2132568359375, 419.2289123535156, 421.2445373535156, 423.26019287109375, 424.2554626464844, 424.2806091308594, 425.2758483886719, 426.2710876464844, 426.2962646484375, 427.29150390625, 429.3071594238281, 431.32281494140625, 434.23980712890625, 435.29656982421875, 440.2867431640625, 450.3074951171875, 467.2864074707031, 468.31805419921875, 469.30206298828125, 478.3023986816406, 480.31805419921875, 482.3337097167969, 495.3177185058594, 496.3129577636719, 497.3333740234375, 502.3023986816406, 504.31805419921875, 506.3337097167969, 508.349365234375, 509.3081970214844, 509.3446044921875, 510.364990234375, 511.3602600097656, 512.34423828125, 514.3963012695312, 516.4119262695312, 520.349365234375, 532.2765502929688, 534.364990234375, 535.3238525390625, 535.3602294921875, 536.307861328125, 536.34423828125, 537.3759155273438, 538.3235473632812, 540.3391723632812, 542.3548583984375, 544.3704833984375, 545.3082275390625, 546.3861083984375, 547.3602294921875, 549.3395385742188, 549.3759155273438, 551.3551635742188, 551.3915405273438, 553.3707885742188, 555.386474609375, 557.402099609375, 559.4177856445312, 565.3344116210938, 577.3707885742188, 579.386474609375, 587.3551635742188, 590.3548583984375, 592.3704833984375, 593.402099609375, 594.3861083984375, 595.4177856445312, 596.4017944335938, 607.38134765625, 609.3970336914062, 615.35009765625, 615.386474609375, 615.4439697265625, 617.36572265625, 617.402099609375, 619.38134765625, 619.4177856445312, 621.3970336914062, 621.4334106445312, 623.4126586914062, 625.4283447265625, 627.4439697265625, 629.4595947265625, 634.3922729492188, 635.3762817382812, 637.3919677734375, 648.4443359375, 656.3766479492188, 658.3922729492188, 660.4078979492188, 662.423583984375, 664.439208984375, 666.4548950195312, 668.4705200195312, 674.350830078125, 675.4075927734375, 677.4232177734375, 679.4389038085938, 681.4545288085938, 683.47021484375, 684.4078979492188, 686.423583984375, 688.439208984375, 690.4548950195312, 692.4705200195312, 694.4497680664062, 694.4861450195312, 696.5018310546875, 698.5174560546875, 714.382080078125, 716.3977661132812, 718.4133911132812, 718.4497680664062, 720.4290771484375, 722.4447021484375, 724.4603271484375, 726.4760131835938, 728.4916381835938, 761.4920043945312, 763.5076293945312, 786.4872436523438, 789.4868774414062, 791.5025634765625, 804.497802734375, 806.513427734375, 807.5338745117188, 815.5389404296875, 817.5545654296875, 830.5498657226562, 832.5654907226562, 835.5287475585938, 846.5447387695312, 848.5604248046875, 856.5291137695312, 858.5447387695312, 860.5604248046875, 862.5760498046875, 874.5396728515625, 875.56005859375, 876.5552978515625, 877.5757446289062, 878.5709838867188, 880.5866088867188, 881.6069946289062, 882.602294921875, 892.5866088867188, 912.5189208984375, 914.5346069335938, 914.6073608398438, 916.5502319335938, 917.5818481445312, 918.5658569335938, 920.58154296875, 922.59716796875, 924.6128540039062, 926.6284790039062, 927.6026000976562, 929.6182250976562, 931.6339111328125, 937.550537109375, 939.5662231445312, 941.5818481445312, 943.5975341796875, 945.6131591796875, 947.6288452148438, 949.6444702148438, 951.6600952148438, 957.6131591796875, 959.6288452148438, 970.59716796875, 971.5924072265625, 972.6128540039062, 974.6284790039062, 987.6237182617188, 989.639404296875, 995.6288452148438, 997.6444702148438, 999.6600952148438, 1001.67578125, 1012.6553344726562, 1013.6029663085938, 1014.6710205078125, 1015.61865234375, 1016.6866455078125, 1017.63427734375, 1021.6655883789062, 1038.6346435546875, 1040.6502685546875, 1042.6658935546875, 1044.681640625, 1046.697265625, 1048.712890625, 1050.728515625, 1055.64990234375, 1056.681640625, 1057.6656494140625, 1059.6812744140625, 1061.6968994140625, 1070.660888671875, 1072.676513671875, 1074.692138671875, 1076.707763671875, 1078.723388671875, 1087.6873779296875, 1098.65576171875, 1100.67138671875, 1102.68701171875, 1104.7027587890625, 1106.7183837890625, 1108.712890625, 1110.728515625, 1111.6873779296875, 1113.7030029296875, 1125.7030029296875, 1125.7393798828125, 1127.71875, 1127.755126953125, 1129.734375, 1151.755126953125, 1155.75, 1157.765625, 1165.734375, 1167.75, 1168.7340087890625, 1169.765625, 1170.7496337890625, 1171.70849609375, 1173.72412109375, 1183.744873046875, 1185.72412109375, 1185.7606201171875, 1187.7398681640625, 1187.7762451171875, 1211.7762451171875, 1229.7867431640625 ]
[ 0.21066339313983917, 0.1398804932832718, 0.4581737518310547, 0.41964149475097656, 0.01838517002761364, 0.024743374437093735, 0.0075838821940124035, 0.05170828849077225, 0.5482610464096069, 0.038072619587183, 0.04489045590162277, 0.04512026906013489, 0.10694040358066559, 0.02926306053996086, 0.022368622943758965, 0.9985445141792297, 0.3849394917488098, 0.04657576233148575, 0.0000766048688092269, 0.051172055304050446, 0.2942393124103546, 0.4449976980686188, 0.18362188339233398, 0.01011184323579073, 0.05638118460774422, 0.9803891777992249, 0.08847862482070923, 0.022521832957863808, 0.02773096412420273, 0.04665236547589302, 0.0798988789319992, 0.4505898654460907, 0.03868545964360237, 0.3922935426235199, 0.0896276980638504, 0.02451355941593647, 0.04695878550410271, 0.05576834827661514, 0.05232112854719162, 0.36241763830184937, 0.41450896859169006, 0.04473724588751793, 0.10295695066452026, 0.05707063153386116, 0.04289872944355011, 0.05186149850487709, 0.06465451419353485, 0.16316837072372437, 0.23249578475952148, 0.09307491779327393, 0.17580817639827728, 0.11460088938474655, 0.1803278625011444, 0.054466065019369125, 0.03623410314321518, 0.36349010467529297, 0.038379039615392685, 0.3169909715652466, 0.0022215412463992834, 0.06388846039772034, 0.10847249627113342, 0.002451355801895261, 0.04864409193396568, 0.12287421524524689, 0.11789489537477493, 0.06036463752388954, 0.11697564274072647, 0.08043511211872101, 0.21096982061862946, 0.07499617338180542, 0.054925695061683655, 0.17236095666885376, 0.015627393499016762, 0.06136050075292587, 0.03209744021296501, 0.07216178625822067, 0.16554312407970428, 0.044967059046030045, 0.11391144245862961, 0.004826107062399387, 0.13382871448993683, 0.053546804934740067, 0.11314539611339569, 0.05469587817788124, 0.007354067638516426, 0.044124405831098557, 0.05270415171980858, 0.05270415171980858, 0.0437413826584816, 0.077753946185112, 0.19955569505691528, 0.025815842673182487, 0.10441244393587112, 0.04343496263027191, 0.003677033819258213, 0.04841427877545357, 0.11643940210342407, 0.027654359117150307, 0.030948368832468987, 0.10157805681228638, 0.1404167264699936, 0.16646239161491394, 0.18316224217414856, 0.0858740583062172, 0.04764822870492935, 0.08250344544649124, 0.11138348281383514, 0.6196568012237549, 0.04948674887418747, 0.5428987145423889, 0.04297533258795738, 0.07346407324075699, 0.013176037929952145, 0.0221388079226017, 0.03424237668514252, 0.10372299700975418, 0.027118124067783356, 0.10540830343961716, 0.0561513714492321, 0.08686992526054382, 0.04611613228917122, 0.663551390171051, 0.10540830343961716, 0.0545426681637764, 0.14884327352046967, 0.01463153026998043, 0.027194729074835777, 0.06955722719430923, 0.28772789239883423, 0.047341812402009964, 0.050176192075014114, 0.10862571001052856, 0.1441703736782074, 0.056840814650058746, 0.03715336322784424, 0.14639191329479218, 0.037383176386356354, 0.1487666666507721, 0.06948062032461166, 0.03998774290084839, 0.03998774290084839, 0.0890914648771286, 0.060517847537994385, 0.18231959640979767, 0.13183698058128357, 0.26175883412361145, 0.08817220479249954, 0.05408303812146187, 0.08219702541828156, 0.11620958894491196, 0.16485369205474854, 0.006204994861036539, 0.002298146253451705, 0.02972269058227539, 0.006971043534576893, 0.0818140059709549, 0.08533782511949539, 0.030871763825416565, 0.037000153213739395, 0.05316378176212311, 0.24605484306812286, 0.13980388641357422, 0.10364639014005661, 0.07767733931541443, 0.10625095665454865, 0.044507429003715515, 0.14792400598526, 0.06358204036951065, 0.09077677130699158, 0.3067259192466736, 0.10012257099151611, 0.33951279520988464, 0.21510648727416992, 0.11712884902954102, 0.1314539611339569, 0.04718860238790512, 0.04718860238790512, 0.2516469955444336, 0.04512026906013489, 0.001991726690903306, 0.4497472047805786, 0.06794852018356323, 0.056840814650058746, 0.04963995888829231, 0.44017159938812256, 0.03922169283032417, 0.02596905082464218, 0.032250650227069855, 0.04512026906013489, 0.030488738790154457, 0.07714110612869263, 0.1714417040348053, 0.07897962629795074, 0.18921403586864471, 0.11666922271251678, 0.014861345291137695, 0.23257239162921906, 0.1066339835524559, 0.06136050075292587, 0.06136050075292587, 0.03577447682619095, 0.014018691144883633, 0.011490730568766594, 0.026735100895166397, 0.04389459267258644, 0.2451355904340744, 0.16837750375270844, 0.11429446935653687, 0.13344568014144897, 0.06825494021177292, 0.06090087443590164, 0.15558449923992157, 0.038379039615392685, 0.06978704035282135, 0.04527347907423973, 0.05078902840614319, 0.32580050826072693, 0.11766508221626282, 0.17473571002483368, 0.1060977503657341, 0.0085031408816576, 0.03339972347021103, 0.0823502391576767, 0.08472498506307602, 0.08472498506307602, 0.06166692078113556, 0.05025279521942139, 0.11153669655323029, 0.2669679820537567, 0.004366477485746145, 0.10165466368198395, 0.3094070851802826, 0.23655584454536438, 0.04205607622861862, 0.004366477485746145, 0.0038302436005324125, 0.0032174047082662582, 0.053470201790332794, 0.12011644244194031, 0.03952811285853386, 0.02834380231797695, 0.03784280642867088, 0.06948062032461166, 0.09621571749448776, 0.14838363230228424, 0.14516623318195343, 0.14800061285495758, 0.07576221972703934, 0.060058221220970154, 0.08893825858831406, 0.08893825858831406, 0.014248506166040897, 0.012563198804855347, 0.04159644618630409, 0.23885399103164673, 0.12425310164690018, 0.05653439462184906, 0.004213267937302589, 0.011184311471879482, 0.1811705231666565, 0.11896736919879913, 0.06067105755209923, 0.05906235799193382, 0.05599816143512726, 0.02819059230387211, 0.0818140059709549, 0.2837444543838501, 0.15267351269721985, 0.20284970104694366, 0.03945150971412659, 0.0607476644217968, 0.09230887144804001, 0.047341812402009964, 0.1368928998708725, 0.08020529896020889, 0.02313467115163803, 0.353608101606369, 0.2105867862701416, 0.02734793908894062, 0.45564576983451843, 0.3177570104598999, 0.2227669656276703, 0.1220315620303154, 0.045043665915727615, 0.0504826121032238, 0.03546805679798126, 0.0504826121032238, 0.016776466742157936, 0.06986363977193832, 0.08189060539007187, 0.005362341180443764, 0.09629232436418533, 0.32089781761169434, 0.12210816890001297, 0.04634594917297363, 0.06212655082345009, 0.08326949924230576, 0.07675807923078537, 0.15052857995033264, 0.15619733929634094, 0.027501149103045464, 0.09338133782148361, 0.08717634528875351, 0.1179715022444725, 0.4483683109283447, 0.27041518688201904, 0.05124865844845772, 0.11291558295488358, 0.0715489536523819, 0.10050559043884277, 0.014018691144883633, 0.06082426756620407, 0.09981615096330643, 0.23824115097522736, 0.06120729446411133, 0.10617434978485107, 0.13022828102111816, 0.15213727951049805, 0.42615291476249695, 0.18048107624053955, 0.006204994861036539, 0.18155354261398315, 0.037000153213739395, 0.2786119282245636, 0.07177876681089401, 0.23563659191131592, 0.08510801196098328, 0.05377662181854248, 0.20782901346683502, 0.5045197010040283, 0.5733108520507812, 0.4470660388469696, 0.07139573991298676, 0.11942699551582336, 0.11942699551582336, 0.052550941705703735, 0.044507429003715515, 0.5782901644706726, 0.04634594917297363, 0.04626934230327606, 0.7947755455970764, 0.1417190134525299, 0.11023440957069397, 0.07108931988477707, 0.09468362480401993, 0.18936724960803986, 0.06764210015535355, 0.13214340806007385, 0.08924467861652374, 0.046882182359695435, 0.4235483407974243, 0.010188448242843151, 0.25287267565727234, 0.051095448434352875, 0.24911904335021973, 0.01884479820728302, 0.38317757844924927, 0.23663245141506195, 0.3585107922554016, 0.07966906577348709, 0.021832387894392014, 0.15535467863082886, 0.09767121076583862, 0.05890914797782898, 0.19373372197151184, 0.15275011956691742, 1, 0.15397579967975616, 0.19426995515823364, 0.19043971598148346, 0.043128542602062225, 0.12900260090827942, 0.07691129297018051, 0.15987436473369598, 0.5687911510467529, 0.5147081613540649, 0.8457177877426147 ]
10-20-40
cfm-predict 4
true
CC(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(COC(C)=O)CC(C)C)C(C)C
[M+H]+
Linear peptides
609.28064
1
[ 195.06199645996094, 236.125, 365.17999267578125, 397.2070007324219, 398.2099914550781, 448.19000244140625, 577.2459716796875, 609.2730102539062, 610.2760009765625, 611.2789916992188 ]
[ 0.052000001072883606, 0.009999999776482582, 0.017000000923871994, 0.23999999463558197, 0.041999999433755875, 0.02800000086426735, 0.010999999940395355, 1, 0.25600001215934753, 0.013000000268220901 ]
20 eV
LC-ESI-QTOF
false
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC
[M+H]+
Corynanthe type
365.100006
1
[ 203.05599975585938, 203.0709991455078, 371.1369934082031, 372.1419982910156, 373.1499938964844 ]
[ 0.032999999821186066, 0.007000000216066837, 1, 0.11299999803304672, 0.027000000700354576 ]
null
Orbitrap
false
Cc1c(O)c(C)c2c(c1O)C(=O)C(Cc1ccc3c(c1)OCO3)CO2
[M+Na]+
null
723.292297
-1
[ 41.00328826904297, 55.01893997192383, 57.03459167480469, 59.05023956298828, 69.03459167480469, 71.01384735107422, 73.02950286865234, 85.02950286865234, 87.04515075683594, 89.06079864501953, 93.03459167480469, 95.05023956298828, 107.05023956298828, 109.06588745117188, 123.04515075683594, 135.04515075683594, 137.06080627441406, 139.07644653320312, 151.07644653320312, 153.09210205078125, 155.10775756835938, 160.07679748535156, 174.09243774414062, 176.10809326171875, 188.0353240966797, 188.0717010498047, 188.10809326171875, 190.0873565673828, 200.0353240966797, 202.05096435546875, 204.10299682617188, 206.11865234375, 216.10299682617188, 218.11865234375, 220.13429260253906, 266.0458679199219, 266.082275390625, 268.0615234375, 270.1135559082031, 272.12921142578125, 274.1448669433594, 282.0771789550781, 292.0615234375, 294.0771789550781, 306.0771789550781, 308.09283447265625, 310.1084899902344, 320.05645751953125, 322.0721130371094, 322.1084899902344, 324.0877380371094, 330.17108154296875, 332.1867370605469, 336.0877380371094, 338.1033935546875, 340.1190490722656, 342.17108154296875, 368.11395263671875, 370.1659851074219, 382.1659851074219, 384.181640625, 386.1609191894531, 386.1972961425781, 394.1296081542969, 398.1609191894531, 400.17657470703125, 402.19219970703125, 416.11395263671875, 418.1296081542969, 438.15582275390625, 450.15582275390625, 452.1714782714844, 488.1351013183594, 502.1507263183594, 504.1663818359375, 506.1820373535156, 518.1820678710938, 520.1976928710938, 527.182373046875, 529.197998046875, 530.1820678710938, 539.182373046875, 541.197998046875, 543.2136840820312, 553.197998046875, 555.2136840820312, 557.1929321289062, 569.1929321289062, 571.2086181640625, 573.2242431640625, 581.2293090820312, 583.2086181640625, 583.2449951171875, 585.2242431640625, 587.2398681640625, 589.197998046875, 591.2136840820312, 593.2293090820312, 595.2086181640625, 595.2449951171875, 597.2242431640625, 599.2398681640625, 607.2086181640625, 609.2242431640625, 611.2398681640625, 613.2555541992188, 615.2711791992188, 621.2242431640625, 623.2398681640625, 625.2555541992188, 633.2242431640625, 635.2398681640625, 637.2555541992188, 639.2711791992188, 647.2398681640625, 649.2191772460938, 649.2555541992188, 651.2348022460938, 651.2711791992188, 653.2504272460938, 655.26611328125, 661.2555541992188, 663.2348022460938, 663.2711791992188, 665.2504272460938, 667.26611328125, 669.28173828125, 675.2348022460938, 677.2504272460938, 679.26611328125, 680.2501220703125, 682.2657470703125, 689.2504272460938, 691.229736328125, 691.26611328125, 692.2501220703125, 693.28173828125, 694.2657470703125, 695.2610473632812, 695.2974243164062, 697.2766723632812, 705.245361328125, 705.28173828125, 707.2610473632812, 721.2766723632812, 723.2922973632812 ]
[ 0.05092592537403107, 0.023236332461237907, 0.0026455025654286146, 0.0022486771922558546, 0.0357142873108387, 0.013888888992369175, 0.011287477798759937, 0.04775132238864899, 0.037742502987384796, 0.06565255671739578, 0.025529099628329277, 0.17420634627342224, 0.008553791791200638, 0.014638448134064674, 0.04184303432703018, 0.06988535821437836, 0.09647266566753387, 0.0006172839784994721, 0.004409171175211668, 0.0016313933301717043, 0.013536155223846436, 0.04691357910633087, 0.14925044775009155, 0.02253086492419243, 0.0071428571827709675, 0.056393299251794815, 0.025264550000429153, 0.13223104178905487, 0.004012345802038908, 0.016049383208155632, 0.23747795820236206, 0.05489417910575867, 0.01578483171761036, 0.029409170150756836, 0.021869488060474396, 0.00013227513409219682, 0.00039682540227659047, 0.00026455026818439364, 0.008862433955073357, 0.014947090297937393, 0.021296296268701553, 0.00039682540227659047, 0.00044091709423810244, 0.0035273367539048195, 0.011199294589459896, 0.008024691604077816, 0.0009259259095415473, 0.002204585587605834, 0.19664902985095978, 0.02213403955101967, 0.020194003358483315, 0.009215167723596096, 0.013007055036723614, 0.01816578395664692, 0.14761905372142792, 0.014902998693287373, 0.014373897574841976, 0.004497354384511709, 0.017283950001001358, 0.013359788805246353, 0.009435625746846199, 0.03959435597062111, 0.011596119962632656, 0.016049383208155632, 0.012522045522928238, 0.012610229663550854, 0.035670194774866104, 0.09634038805961609, 0.1428571492433548, 0.00030864198924973607, 0.013403880409896374, 0.012874779291450977, 0.04307760298252106, 0.030776014551520348, 0.04682539775967598, 0.025749558582901955, 0.007583774160593748, 0.014285714365541935, 0.07023809850215912, 0.03562610223889351, 0.04228395223617554, 0.009126984514296055, 0.06327160447835922, 0.07151675224304199, 0.003086419776082039, 0.0783950611948967, 0.08743385970592499, 0.017107583582401276, 0.17292769253253937, 0.015167548321187496, 0.007098765578120947, 0.0684744268655777, 0.021208113059401512, 0.09488536417484283, 0.02936507947742939, 0.06785714626312256, 0.0032627866603434086, 0.0029541447293013334, 0.03999118134379387, 0.0047178128734230995, 0.0059523810632526875, 0.0012786595616489649, 0.0019400352612137794, 0.09298941493034363, 0.06358024477958679, 0.061860669404268265, 0.0010141093516722322, 0.04029982537031174, 0.15432098507881165, 0.03549382835626602, 0.06640211492776871, 0.4920194149017334, 0.12261904776096344, 0.038756612688302994, 0.029585538432002068, 0.05427689477801323, 0.05396825447678566, 0.10070546716451645, 0.11022927612066269, 0.046296294778585434, 0.007583774160593748, 0.04254850000143051, 0.2619929313659668, 0.04673721268773079, 0.047883596271276474, 0.09876543283462524, 0.009700176306068897, 0.11552028357982635, 0.40216049551963806, 0.18276013433933258, 0.013359788805246353, 0.012522045522928238, 0.009700176306068897, 0.10476190596818924, 0.42103174328804016, 0.04611992835998535, 0.39933863282203674, 0.05308641865849495, 0.0006172839784994721, 0.2014550268650055, 0.0031305113807320595, 0.029100529849529266, 0.015696648508310318, 0.6296737194061279, 0.41428571939468384, 1 ]
10-20-40
cfm-predict 4
true
COc1ccc(Cc2nccc3c4c(c(Oc5cc(CC6c7cc(OC)c(OC)cc7CCN6C)c(OC)c(OC)c5OC)cc23)OCO4)cc1OC
[M-H]-
Isoquinoline alkaloids
89.019997
1
[ 67.95099639892578, 68.4520034790039, 68.9520034790039, 77.99800109863281, 87.00399780273438, 89.02300262451172, 89.03600311279297, 89.03800201416016, 89.04100036621094, 89.04199981689453, 89.05899810791016, 89.0719985961914, 89.0790023803711, 89.08200073242188, 89.46499633789062, 107.052001953125, 113.96299743652344 ]
[ 0.05000000074505806, 0.08500000089406967, 0.6520000100135803, 0.039000000804662704, 0.008999999612569809, 0.03700000047683716, 0.009999999776482582, 0.0560000017285347, 0.12700000405311584, 0.2329999953508377, 0.28299999237060547, 0.05700000002980232, 1, 0.00800000037997961, 0.0689999982714653, 0.16500000655651093, 0.12300000339746475 ]
null
Orbitrap
false
CC(=O)C(=O)O
[M+H]+
Oxo fatty acids
373.128174
1
[ 41.03858184814453, 43.01784133911133, 45.03348922729492, 51.02293014526367, 55.01784133911133, 57.03348922729492, 59.04914093017578, 65.03858184814453, 67.05422973632812, 68.99710845947266, 75.04405975341797, 81.03349304199219, 83.01275634765625, 85.02841186523438, 93.03349304199219, 95.04914093017578, 99.04405975341797, 107.04914093017578, 109.02841186523438, 109.06478881835938, 111.08043670654297, 121.02841186523438, 123.0076675415039, 123.04405975341797, 125.02332305908203, 125.05970764160156, 127.03897094726562, 129.05462646484375, 137.05970764160156, 139.0753631591797, 143.0702667236328, 149.05970764160156, 161.05970764160156, 163.0753631591797, 165.05462646484375, 165.09100341796875, 169.04954528808594, 175.03897094726562, 177.05462646484375, 179.0338897705078, 179.0702667236328, 183.065185546875, 191.0702667236328, 193.04954528808594, 195.02879333496094, 195.065185546875, 197.04444885253906, 197.08084106445312, 205.04954528808594, 207.065185546875, 209.04444885253906, 211.0601043701172, 213.07574462890625, 215.0338897705078, 219.065185546875, 221.08084106445312, 225.07574462890625, 227.09140014648438, 231.065185546875, 233.08084106445312, 235.0601043701172, 237.07574462890625, 245.08084106445312, 249.07574462890625, 251.09140014648438, 261.1121520996094, 273.07574462890625, 275.0914001464844, 277.1070556640625, 279.1227111816406, 283.0600891113281, 285.07574462890625, 287.0914001464844, 289.1070556640625, 291.1227111816406, 299.0550231933594, 299.0914001464844, 301.0706481933594, 301.1070556640625, 303.0863037109375, 303.1227111816406, 305.1019592285156, 313.1070556640625, 315.0863037109375, 317.1019592285156, 319.11761474609375, 327.0863037109375, 329.1019592285156, 331.11761474609375, 341.1019592285156, 343.11761474609375, 345.1332702636719, 347.1125183105469, 355.11761474609375, 357.0968933105469, 371.1125183105469, 373.128173828125 ]
[ 0.01651284657418728, 0.0030431528575718403, 0.0038413568399846554, 0.02010476402938366, 0.02170117199420929, 0.01910700835287571, 0.0179595910012722, 0.046944376081228256, 0.009827887639403343, 0.006535295397043228, 0.0052382140420377254, 0.008580693043768406, 0.008281366899609566, 0.0073334998451173306, 0.027538038790225983, 0.020952856168150902, 0.00004988775253877975, 0.006285856943577528, 0.04040908068418503, 0.013469693250954151, 0.0002993265225086361, 0.0073334998451173306, 0.00448989775031805, 0.03287602961063385, 0.006485407706350088, 0.013369917869567871, 0.06455475091934204, 0.01910700835287571, 0.025941630825400352, 0.032975804060697556, 0.018408581614494324, 0.0338737852871418, 0.03427288681268692, 0.1791469156742096, 0.007233723998069763, 0.0066849589347839355, 0.0014966325834393501, 0.0059865303337574005, 0.0010975305922329426, 0.009728111326694489, 0.0014467447763308883, 0.015864305198192596, 0.007582938298583031, 0.022848591208457947, 0.01810925453901291, 0.05193315073847771, 0.02369668334722519, 0.08241456747055054, 0.007483162917196751, 0.08016961812973022, 0.1374407559633255, 0.10900473594665527, 0.042753804475069046, 0.01631329581141472, 0.3309054672718048, 0.11708655208349228, 0.05357944592833519, 0.024444999173283577, 0.1833873838186264, 0.09528560936450958, 0.1773509532213211, 0.02828635647892952, 0.029633324593305588, 0.5681217312812805, 0.08830132335424423, 0.0017959590768441558, 0.06530306488275528, 0.03681716322898865, 0.013369917869567871, 0.007632825989276171, 0.040508855134248734, 0.07543028146028519, 0.22215016186237335, 0.10516338050365448, 0.011474182829260826, 0.017660263925790787, 0.09817909449338913, 0.018209028989076614, 0.19875280559062958, 0.009977550245821476, 0.034771762788295746, 0.027388375252485275, 0.023397356271743774, 0.004140683449804783, 0.007982040755450726, 0.007882264442741871, 0.01970566250383854, 0.044300325214862823, 0.022200049832463264, 0.14417560398578644, 0.08550760895013809, 0.062259916216135025, 0.007483162917196751, 0.023596907034516335, 0.13210277259349823, 0.2209029644727707, 1 ]
10-20-40
cfm-predict 4
true
COc1ccc(C=C2COc3cc(OC)c(OC)c(OC)c3C2=O)cc1O
[M+H]+
null
249.148499
1
[ 91.0541000366211, 105.0697021484375, 115.05390167236328, 117.06950378417969, 119.08550262451172, 128.06179809570312, 129.06959533691406, 141.06959533691406, 142.077392578125, 143.08529663085938, 152.06210327148438, 153.0695037841797, 154.07749938964844, 155.08529663085938, 156.09300231933594, 157.10060119628906, 167.08580017089844, 169.10079956054688, 170.10890197753906 ]
[ 0.07707707583904266, 0.0710710734128952, 0.16816817224025726, 0.0400400385260582, 0.036036036908626556, 0.31731730699539185, 0.2942942976951599, 0.5775775909423828, 0.40040040016174316, 0.11811811476945877, 0.03303303197026253, 0.20520520210266113, 0.09909909963607788, 1, 0.06306306272745132, 0.09409409761428833, 0.03903903812170029, 0.09509509801864624, 0.046046044677495956 ]
120 % (nominal)
LC-ESI-ITFT
false
Cc1cc2c(c(C)c1CCO)C(=O)C(C)(CO)C2
[M+H]+
Illudalane sesquiterpenoids
703.333496
-1
[ 29.039670944213867, 41.00328826904297, 43.01893997192383, 44.998199462890625, 47.013851165771484, 49.00836944580078, 51.02402114868164, 53.039669036865234, 55.01893997192383, 55.055320739746094, 57.03459167480469, 65.0396728515625, 71.01384735107422, 75.00877380371094, 79.0189437866211, 79.0553207397461, 81.03459167480469, 83.01384735107422, 83.05023956298828, 87.00877380371094, 87.04515075683594, 95.01384735107422, 97.02950286865234, 97.06588745117188, 99.04515075683594, 101.06079864501953, 103.0553207397461, 105.01933288574219, 105.07096862792969, 107.08661651611328, 109.1022720336914, 111.04515075683594, 117.05571746826172, 121.02950286865234, 123.04515075683594, 125.06079864501953, 133.0294952392578, 133.06588745117188, 135.04515075683594, 135.08154296875, 137.06080627441406, 137.09718322753906, 139.04006958007812, 139.07644653320312, 141.05572509765625, 141.09210205078125, 143.10775756835938, 145.05062866210938, 147.0662841796875, 147.08154296875, 149.06080627441406, 149.09718322753906, 151.1128387451172, 155.0713653564453, 161.06080627441406, 163.07644653320312, 165.05572509765625, 165.09210205078125, 167.0713653564453, 167.10775756835938, 169.05062866210938, 169.08702087402344, 171.0662841796875, 171.10267639160156, 173.08192443847656, 173.11831665039062, 193.05062866210938, 193.08702087402344, 197.08192443847656, 199.0975799560547, 201.1132354736328, 203.12887573242188, 217.108154296875, 221.04554748535156, 221.11831665039062, 227.09249877929688, 229.108154296875, 237.04046630859375, 239.0561065673828, 241.07176208496094, 243.08741760253906, 245.10305786132812, 247.11871337890625, 291.1238098144531, 293.1394348144531, 293.17584228515625, 295.15509033203125, 303.1238098144531, 305.1394348144531, 307.15509033203125, 309.1707458496094, 333.1707458496094, 335.1500244140625, 335.1864013671875, 357.1707458496094, 359.1864013671875, 361.2020568847656, 363.21771240234375, 373.1656494140625, 375.1813049316406, 377.19696044921875, 379.2126159667969, 389.16058349609375, 391.1762390136719, 393.19189453125, 395.20751953125, 401.16058349609375, 405.19189453125, 441.2130126953125, 453.19189453125, 455.20751953125, 457.2079162597656, 457.2231750488281, 459.23883056640625, 461.2544860839844, 463.2701416015625, 465.2130126953125, 465.2857666015625, 469.1867980957031, 471.20245361328125, 473.21807861328125, 475.2337341308594, 477.2493896484375, 481.28070068359375, 487.2337341308594, 501.2130126953125, 503.2286682128906, 505.24432373046875, 507.25994873046875, 509.2392272949219, 509.2756042480469, 511.2548828125, 521.2391967773438, 523.2548828125, 525.2705078125, 529.2443237304688, 531.2235717773438, 531.2599487304688, 533.2391967773438, 535.218505859375, 535.2548828125, 537.234130859375, 537.2705078125, 539.2498168945312, 545.2391967773438, 547.2548828125, 549.234130859375, 549.2705078125, 553.2290649414062, 555.2446899414062, 561.2705078125, 563.2498168945312, 563.2861938476562, 565.2654418945312, 567.2810668945312, 569.2967529296875, 577.2654418945312, 587.2861938476562, 591.2810668945312, 593.2967529296875, 595.3123779296875, 599.2498168945312, 601.2654418945312, 603.2810668945312, 605.2967529296875, 607.3123779296875, 615.2446899414062, 617.2603759765625, 619.2760009765625, 621.2916259765625, 623.3073120117188, 637.2865600585938, 643.3123779296875, 645.2552490234375, 645.3280639648438, 647.2709350585938, 649.2865600585938, 651.30224609375, 653.31787109375, 659.3073120117188, 671.3073120117188, 673.2865600585938, 673.3229370117188, 675.30224609375, 675.338623046875, 677.31787109375, 685.3229370117188, 703.33349609375 ]
[ 0.02563604526221752, 0.019129928201436996, 0.04122159630060196, 0.08312293887138367, 0.022382987663149834, 0.09501845389604568, 0.3193823993206024, 0.10341814160346985, 0.05107787996530533, 0.5325791239738464, 0.01320644747465849, 0.036511942744255066, 0.17284910380840302, 0.002864633919671178, 0.032239269465208054, 0.045688483864068985, 0.1905224323272705, 0.06205088272690773, 0.033355992287397385, 0.0011652747634798288, 0.02796659618616104, 0.031996503472328186, 0.20678772032260895, 0.022674305364489555, 1, 0.09914546459913254, 0.006117692682892084, 0.001602252828888595, 0.12065449357032776, 0.1587686985731125, 0.053893961012363434, 0.005826374050229788, 0.0032530587632209063, 0.12764614820480347, 0.08686152845621109, 0.01971256546676159, 0.003447271417826414, 0.024907749146223068, 0.003447271417826414, 0.02602447010576725, 0.12487861514091492, 0.025587493553757668, 0.03272480145096779, 0.13245290517807007, 0.011798407882452011, 0.02505340799689293, 0.01485725399106741, 0.028015147894620895, 0.03248203545808792, 0.04767915979027748, 0.1986793577671051, 0.039522238075733185, 0.01184696052223444, 0.011798407882452011, 0.035152457654476166, 0.055399104952812195, 0.0033016118686646223, 0.08589046448469162, 0.0023791026324033737, 0.01699359156191349, 0.007380073890089989, 0.0037871431559324265, 0.004029908683151007, 0.0007768498617224395, 0.006651776842772961, 0.0005340842762961984, 0.0001456593454349786, 0.030879782512784004, 0.0006311905453912914, 0.0001456593454349786, 0.0003398718254175037, 0.0001456593454349786, 0.0025247621815651655, 0.0025733152870088816, 0.005049524363130331, 0.004855311941355467, 0.030637016519904137, 0.013012235052883625, 0.0054865023121237755, 0.0061662457883358, 0.01048747356981039, 0.013255001045763493, 0.006894542835652828, 0.05311711132526398, 0.014080404303967953, 0.033210333436727524, 0.009030879475176334, 0.014905806630849838, 0.007914158515632153, 0.023742474615573883, 0.0018450184725224972, 0.0023791026324033737, 0.0008739561308175325, 0.01000194251537323, 0.01903282105922699, 0.14784424006938934, 0.0836084708571434, 0.021023498848080635, 0.01587686873972416, 0.23091863095760345, 0.0582151859998703, 0.01014760136604309, 0.023451155051589012, 0.14017285406589508, 0.10385511815547943, 0.04209555312991142, 0.003544377628713846, 0.008399689570069313, 0.0036414838396012783, 0.03738589957356453, 0.03194795176386833, 0.015925422310829163, 0.06423577666282654, 0.09200815856456757, 0.06802291423082352, 0.012720916420221329, 0.0018450184725224972, 0.015779763460159302, 0.0012138279853388667, 0.0009225092362612486, 0.002913187025114894, 0.05136919766664505, 0.00009710623271530494, 0.01451738178730011, 0.003058846341446042, 0.023256942629814148, 0.023645367473363876, 0.29039618372917175, 0.2605360150337219, 0.010827344842255116, 0.09244513511657715, 0.015100019052624702, 0.1464361995458603, 0.055544767528772354, 0.022577200084924698, 0.0010196154471486807, 0.0027189746033400297, 0.0012138279853388667, 0.0010196154471486807, 0.012381045147776604, 0.084239661693573, 0.015925422310829163, 0.015536997467279434, 0.008205477148294449, 0.02563604526221752, 0.01563410460948944, 0.001505146618001163, 0.003058846341446042, 0.008448242209851742, 0.03724024072289467, 0.007525733206421137, 0.014420275576412678, 0.029423188418149948, 0.028160808607935905, 0.003155952552333474, 0.0038356962613761425, 0.015197125263512135, 0.012138279154896736, 0.05656438320875168, 0.0554962120950222, 0.006797436624765396, 0.05879782512784004, 0.05180617421865463, 0.09516411274671555, 0.28476402163505554, 0.05646727606654167, 0.00917653925716877, 0.0002913186908699572, 0.004612545948475599, 0.09147407114505768, 0.014565935358405113, 0.013691979460418224, 0.015197125263512135, 0.010633132420480251, 0.014371722936630249, 0.03957078978419304, 0.05064089968800545, 0.025830257683992386, 0.020586522296071053, 0.06588657945394516, 0.025296173989772797, 0.018304524943232536, 0.04311516880989075, 0.06933385133743286, 0.059526123106479645, 0.15566129982471466, 0.0835113599896431, 0.576082706451416 ]
10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OC1C(C)OC(OC2C(OC(=O)C(C)=CC)C(C)OC(Oc3c(C(C)C)ccc(C)c3O)C2OC(=O)C(C)=CC)C(O)C1O
[M-H]-
Menthane monoterpenoids
239.200562
1
[ 27.022930145263672, 39.02293014526367, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.069881439208984, 47.04914093017578, 51.02293014526367, 53.03858184814453, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.04914093017578, 59.08552932739258, 61.064788818359375, 65.03858184814453, 67.01783752441406, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.04914093017578, 71.08553314208984, 73.02841186523438, 73.06478881835938, 73.10118103027344, 75.04405975341797, 75.08043670654297, 77.05970764160156, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.04914093017578, 83.08553314208984, 85.06478881835938, 85.10118103027344, 87.11682891845703, 89.05970764160156, 91.07536315917969, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.02841186523438, 97.06478881835938, 97.10118103027344, 99.04405975341797, 99.08043670654297, 101.05970764160156, 101.0960922241211, 103.07536315917969, 105.06987762451172, 105.09101104736328, 107.04914093017578, 107.08553314208984, 109.06478881835938, 109.10118103027344, 111.04405975341797, 111.08043670654297, 111.11682891845703, 113.05970764160156, 113.0960922241211, 113.13247680664062, 115.07536315917969, 115.14813232421875, 117.09101104736328, 119.08553314208984, 119.10665893554688, 121.10118103027344, 123.04405975341797, 123.11682891845703, 125.05970764160156, 125.0960922241211, 125.13247680664062, 127.07536315917969, 127.11174011230469, 127.14813232421875, 129.09100341796875, 129.1273956298828, 131.10665893554688, 135.0804443359375, 135.11683654785156, 137.09608459472656, 137.13247680664062, 139.1117401123047, 139.14813232421875, 141.1273956298828, 149.09608459472656, 149.13247680664062, 151.0753631591797, 151.1117401123047, 151.14813232421875, 153.09100341796875, 153.1273956298828, 153.1637725830078, 155.10665893554688, 157.122314453125, 159.13795471191406, 163.1117401123047, 163.14813232421875, 165.1273956298828, 165.1637725830078, 167.10665893554688, 167.14303588867188, 167.17942810058594, 169.122314453125, 169.15869140625, 171.13795471191406, 177.1273956298828, 177.1637725830078, 179.14303588867188, 181.122314453125, 181.15869140625, 183.13795471191406, 193.15869140625, 195.13795471191406, 195.17434692382812, 197.1536102294922, 197.1899871826172, 199.1692657470703, 203.17942810058594, 207.17434692382812, 209.1536102294922, 209.1899871826172, 211.1692657470703, 211.2056427001953, 213.18490600585938, 221.1899871826172, 223.1692657470703, 237.18490600585938, 239.2005615234375 ]
[ 0.003504208754748106, 0.06343701481819153, 0.5012463331222534, 0.04266464337706566, 0.3204725384712219, 0.010368122719228268, 0.00393771892413497, 0.01939958892762661, 0.06611032783985138, 0.009464976377785206, 1, 0.0023481810931116343, 0.2009681761264801, 0.008056066930294037, 0.009862360544502735, 0.0018424190348014235, 0.0895560160279274, 0.003865467384457588, 0.5244391560554504, 0.018857700750231743, 0.48051008582115173, 0.023373432457447052, 0.10642679035663605, 0.0006141396588645875, 0.046927496790885925, 0.0008670206880196929, 0.0009753982885740697, 0.006719410419464111, 0.0009031465742737055, 0.18019580841064453, 0.01947183907032013, 0.37693724036216736, 0.02272316813468933, 0.3375600576400757, 0.0026010621804744005, 0.04436255991458893, 0.0042628515511751175, 0.0006141396588645875, 0.00245655863545835, 0.21531014144420624, 0.005238249897956848, 0.32300132513046265, 0.00043351034400984645, 0.031068241223692894, 0.04277301952242851, 0.0023481810931116343, 0.031068241223692894, 0.013258191756904125, 0.0016617897199466825, 0.010259744711220264, 0.041255734860897064, 0.009320472367107868, 0.05552545189857483, 0.12777717411518097, 0.17618583142757416, 0.20544777810573578, 0.017665546387434006, 0.2221379280090332, 0.2302662432193756, 0.01398070901632309, 0.043856795877218246, 0.014161338098347187, 0.011054513975977898, 0.009464976377785206, 0.002853943035006523, 0.0016979154897853732, 0.0010837758891284466, 0.0071890465915203094, 0.04447093605995178, 0.013763953931629658, 0.07376901060342789, 0.003431956982240081, 0.02214515395462513, 0.07131244987249374, 0.006322025787085295, 0.007694808766245842, 0.0546584315598011, 0.0035764602944254875, 0.014739352278411388, 0.07203496992588043, 0.04035258665680885, 0.12528449296951294, 0.0721072182059288, 0.077923484146595, 0.020158231258392334, 0.011018387973308563, 0.019616343080997467, 0.050323326140642166, 0.004876991268247366, 0.08876124769449234, 0.058812905102968216, 0.00559950852766633, 0.05852389708161354, 0.021061377599835396, 0.0821140855550766, 0.015787001699209213, 0.0077670603059232235, 0.015534120611846447, 0.02796141803264618, 0.1258625090122223, 0.02037498727440834, 0.003829341381788254, 0.014522596262395382, 0.02135038562119007, 0.05541707202792168, 0.03030959889292717, 0.010621003806591034, 0.04681911692023277, 0.027853040024638176, 0.01795455440878868, 0.0008670206880196929, 0.056284092366695404, 0.05285213515162468, 0.028720060363411903, 0.03724576532840729, 0.03460857644677162, 0.03959394618868828, 0.013113687746226788, 0.013691701926290989, 0.09981575608253479, 0.02304830029606819, 0.003720963839441538, 0.02077237144112587, 0.009573353454470634, 0.007225172594189644, 0.005310501903295517, 0.0730464905500412, 0.0451212041079998, 0.09306022524833679, 0.256349116563797 ]
10-20-40
cfm-predict 4
true
CC(C)=CCCC(C)C1=CC(O)C(C)(O)CC1
[M+H]+
Bisabolane sesquiterpenoids
883.469666
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 45.03459167480469, 55.01893997192383, 56.998199462890625, 57.03459167480469, 59.013851165771484, 59.05023956298828, 61.02949905395508, 69.03459167480469, 71.01384735107422, 71.05023956298828, 71.08661651611328, 73.02950286865234, 73.06588745117188, 75.04515075683594, 83.05023956298828, 85.02950286865234, 85.06588745117188, 87.04515075683594, 87.08154296875, 89.02442169189453, 89.06079864501953, 91.04006958007812, 99.00877380371094, 101.02442169189453, 103.00367736816406, 103.04006958007812, 105.05571746826172, 113.06079864501953, 115.04006958007812, 117.05571746826172, 119.03498077392578, 119.07137298583984, 125.02442169189453, 127.04006958007812, 129.0193328857422, 129.05572509765625, 131.03497314453125, 133.05062866210938, 135.0662841796875, 141.0193328857422, 141.09210205078125, 143.03497314453125, 143.10775756835938, 145.05062866210938, 147.0662841796875, 154.99859619140625, 159.0299072265625, 161.04554748535156, 163.0612030029297, 207.08741760253906, 217.07176208496094, 219.08741760253906, 221.10305786132812, 231.051025390625, 233.06668090820312, 235.08233642578125, 237.0979766845703, 247.08233642578125, 249.0979766845703, 261.06158447265625, 263.0772399902344, 265.0928955078125, 267.1085510253906, 305.0877990722656, 307.10345458984375, 309.1191101074219, 321.0827331542969, 323.0983581542969, 325.114013671875, 341.21221923828125, 357.2071228027344, 395.2955627441406, 411.29046630859375, 413.2697448730469, 413.3061218261719, 425.16644287109375, 427.1820983886719, 427.2853698730469, 429.301025390625, 431.3166809082031, 439.1457214355469, 441.1613464355469, 443.177001953125, 453.1613464355469, 455.177001953125, 455.2803039550781, 457.29595947265625, 467.140625, 469.1562805175781, 471.17193603515625, 501.3221740722656, 513.3221435546875, 563.2861938476562, 573.34326171875, 575.3589477539062, 577.3745727539062, 587.3225708007812, 589.3381958007812, 591.3538818359375, 593.3695068359375, 601.3745727539062, 615.3538818359375, 617.3695068359375, 619.3851318359375, 621.4008178710938, 631.3487548828125, 633.3644409179688, 635.3800659179688, 637.3956909179688, 645.3644409179688, 647.3800659179688, 649.3593139648438, 649.3956909179688, 651.411376953125, 663.375, 665.31787109375, 665.354248046875, 665.390625, 667.33349609375, 677.390625, 679.4063110351562, 681.3491821289062, 693.3855590820312, 701.390625, 703.4063110351562, 705.3855590820312, 705.4219360351562, 707.4011840820312, 709.4168701171875, 717.3855590820312, 719.4011840820312, 721.3804931640625, 721.4168701171875, 723.3961181640625, 723.4324951171875, 735.3961181640625, 737.4117431640625, 739.3546142578125, 739.4274291992188, 741.3703002929688, 743.3859252929688, 745.401611328125, 749.4117431640625, 751.4274291992188, 753.4430541992188, 757.365234375, 765.4066772460938, 773.432861328125, 777.4066772460938, 779.4223022460938, 781.43798828125, 783.45361328125, 793.43798828125, 795.417236328125, 795.45361328125, 797.432861328125, 807.417236328125, 809.396484375, 809.432861328125, 811.3757934570312, 811.4121704101562, 811.4485473632812, 813.3914184570312, 813.4277954101562, 813.4641723632812, 815.4070434570312, 817.4227294921875, 823.4121704101562, 823.4485473632812, 825.3914184570312, 825.4641723632812, 827.4070434570312, 827.4434814453125, 827.4798583984375, 839.4434814453125, 841.4591064453125, 847.4485473632812, 851.4434814453125, 853.4591064453125, 855.4747314453125, 865.4591064453125, 867.4383544921875, 881.4540405273438, 883.4696655273438 ]
[ 0.18138152360916138, 0.5843549966812134, 0.32008233666419983, 0.08435498923063278, 0.04304666072130203, 0.030237877741456032, 0.22987191379070282, 0.16848124563694, 0.03298261761665344, 0.007639524061232805, 0.013586459681391716, 0.08421774953603745, 0.011207684874534607, 0.009149130433797836, 0.10059469193220139, 0.004849039483815432, 0.0035224154125899076, 0.0019670631736516953, 0.011207684874534607, 0.0016468435060232878, 0.004620310850441456, 0.0007776761194691062, 0.11967062950134277, 0.013311984948813915, 0.07955168932676315, 0.0005032022017985582, 0.12035681307315826, 0.018892955034971237, 0.383394330739975, 0.029597438871860504, 0.006038426421582699, 0.0010978956706821918, 0.05823421850800514, 0.029322965070605278, 0.010612991638481617, 0.03870082274079323, 0.015827996656298637, 0.013860933482646942, 0.06029277294874191, 0.004300091415643692, 0.29423603415489197, 0.13549862802028656, 0.03691674396395683, 0.016971638426184654, 0.05416285619139671, 0.026578225195407867, 0.3477127254009247, 0.021957913413643837, 0.0032936870120465755, 0.07580054551362991, 0.18659652769565582, 0.17182067036628723, 0.004391582682728767, 0.05439158156514168, 0.0902104303240776, 0.0483531579375267, 0.012580054812133312, 0.059149131178855896, 0.003751143580302596, 0.005260750185698271, 0.005397987086325884, 0.007182067725807428, 0.010704482905566692, 0.028362305834889412, 0.04460201412439346, 0.00347666977904737, 0.015965232625603676, 0.05763952434062958, 0.00887465663254261, 0.007639524061232805, 0.05617566406726837, 0.020082341507077217, 0.003751143580302596, 0.012397072277963161, 0.017978042364120483, 0.03801463916897774, 0.018481243401765823, 0.032342176884412766, 0.023101555183529854, 0.001463860971853137, 0.028408050537109375, 0.18380603194236755, 0.0010064044035971165, 0.03856358677148819, 0.06971637904644012, 0.02113449200987816, 0.06550777703523636, 0.01688014715909958, 0.0009149130783043802, 0.020173832774162292, 0.018984446302056313, 0.019716376438736916, 0.017978042364120483, 0.018161024898290634, 0.10635864734649658, 0.004574565216898918, 0.292314738035202, 0.44030192494392395, 0.08865507692098618, 0.022095151245594025, 0.45901188254356384, 0.146157369017601, 0.07099725306034088, 0.0006404391606338322, 0.03920402377843857, 0.1688472032546997, 0.16221408545970917, 0.04286367818713188, 0.031473010778427124, 0.28806039690971375, 0.10032021999359131, 0.02200365997850895, 0.01605672389268875, 0.02593778632581234, 0.0013266239548102021, 0.06948764622211456, 0.005352241452783346, 0.07378774136304855, 0.009835315868258476, 0.0008691674447618425, 0.020082341507077217, 0.06683439761400223, 0.03838060423731804, 0.06367795169353485, 0.03655077889561653, 0.1262122541666031, 0.0037968892138451338, 0.08156450092792511, 0.021637694910168648, 0.0313815176486969, 0.055718205869197845, 0.011390668340027332, 0.005855443887412548, 0.20118938386440277, 0.0663769468665123, 0.33106130361557007, 0.047163769602775574, 0.007776761427521706, 0.11665141582489014, 0.24862763285636902, 0.01349496841430664, 0.012488563545048237, 0.01161939650774002, 0.027721866965293884, 0.01015553530305624, 0.01944190263748169, 0.04464775696396828, 0.022415369749069214, 0.009698078967630863, 0.08458371460437775, 0.0066788652911782265, 0.033028360456228256, 0.08650503307580948, 0.07634949684143066, 0.031976211816072464, 0.10649587959051132, 0.06322049349546432, 0.0775846317410469, 0.0468892939388752, 0.033714547753334045, 0.013037511147558689, 0.1186642274260521, 0.0472552590072155, 0.013357730582356453, 0.10215004533529282, 0.196248859167099, 0.029780421406030655, 0.009652333334088326, 0.10576394945383072, 0.0158737413585186, 0.032525159418582916, 0.07946020364761353, 0.024290941655635834, 0.22200365364551544, 0.006038426421582699, 0.01262580044567585, 0.01056724600493908, 0.0858645960688591, 0.05731930583715439, 0.017886551097035408, 0.0124428179115057, 0.08215919137001038, 0.15205855667591095, 0.32708144187927246, 0.03970722854137421, 0.07799634337425232, 1 ]
10-20-40
cfm-predict 4
true
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C
[M-H]-
Spirostane steroids
479.279205
1
[ 39.02293014526367, 41.00218963623047, 41.03858184814453, 43.01784133911133, 43.054229736328125, 44.997108459472656, 45.069881439208984, 47.012760162353516, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.012760162353516, 67.01783752441406, 67.05422973632812, 68.99710845947266, 69.03349304199219, 69.06987762451172, 71.01275634765625, 71.04914093017578, 73.02841186523438, 73.06478881835938, 75.04405975341797, 75.08043670654297, 77.05970764160156, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.04914093017578, 83.08553314208984, 85.02841186523438, 87.04405975341797, 89.05970764160156, 91.05422973632812, 91.07536315917969, 93.03349304199219, 93.06987762451172, 95.01275634765625, 95.04914093017578, 97.02841186523438, 97.06478881835938, 99.0076675415039, 99.04405975341797, 99.08043670654297, 101.05970764160156, 107.04914093017578, 107.08553314208984, 109.02841186523438, 109.06478881835938, 109.10118103027344, 111.0076675415039, 111.04405975341797, 111.08043670654297, 111.11682891845703, 113.02332305908203, 113.05970764160156, 115.03897094726562, 115.07536315917969, 117.09101104736328, 119.08553314208984, 121.10118103027344, 123.08043670654297, 127.03897094726562, 127.07536315917969, 129.05462646484375, 131.0702667236328, 133.02841186523438, 133.06478881835938, 133.08592224121094, 135.0440673828125, 135.0804443359375, 137.0233154296875, 137.05970764160156, 137.09608459472656, 139.0753631591797, 139.1117401123047, 141.09100341796875, 141.1273956298828, 145.06478881835938, 145.10118103027344, 147.0804443359375, 149.09608459472656, 151.03897094726562, 151.1117401123047, 153.05462646484375, 153.1273956298828, 155.0702667236328, 157.08592224121094, 159.0804443359375, 161.09608459472656, 163.1117401123047, 165.09100341796875, 165.1273956298828, 167.14303588867188, 177.05462646484375, 179.0702667236328, 181.08592224121094, 183.1015625, 187.1117401123047, 189.1273956298828, 191.0702667236328, 191.14303588867188, 193.08592224121094, 195.1015625, 197.11721801757812, 201.1273956298828, 213.09100341796875, 215.10665893554688, 217.122314453125, 219.13795471191406, 221.1536102294922, 227.14303588867188, 229.122314453125, 231.13795471191406, 233.1536102294922, 247.13287353515625, 249.1485137939453, 253.122314453125, 253.15869140625, 255.13795471191406, 259.13287353515625, 261.1485290527344, 263.1641845703125, 265.15869140625, 265.1798095703125, 279.1379699707031, 279.1743469238281, 281.1535949707031, 283.16925048828125, 283.20562744140625, 285.1121520996094, 285.1849060058594, 287.1277770996094, 287.2005615234375, 289.1434326171875, 291.1590881347656, 295.16925048828125, 297.1849060058594, 297.2212829589844, 299.2005615234375, 301.2162170410156, 307.16925048828125, 309.1485290527344, 309.1849060058594, 309.2212829589844, 311.1277770996094, 311.2005615234375, 313.1434326171875, 315.1590881347656, 317.17474365234375, 321.1849060058594, 323.1641845703125, 323.2005615234375, 325.1434326171875, 325.2162170410156, 327.1590881347656, 327.23187255859375, 329.17474365234375, 339.1590881347656, 339.1954650878906, 341.17474365234375, 341.21112060546875, 343.1903991699219, 347.2005615234375, 347.2369384765625, 349.2162170410156, 351.23187255859375, 361.2162170410156, 363.1954650878906, 363.23187255859375, 365.21112060546875, 365.24749755859375, 367.2267761230469, 367.2631530761719, 369.242431640625, 379.1903991699219, 381.2060546875, 381.242431640625, 383.2216796875, 383.258056640625, 385.2373352050781, 387.23187255859375, 389.21112060546875, 389.24749755859375, 391.1903991699219, 391.2267761230469, 393.2060546875, 393.242431640625, 395.258056640625, 403.2267761230469, 405.2060546875, 405.242431640625, 407.2216796875, 407.258056640625, 409.2373352050781, 409.2737121582031, 411.25299072265625, 415.2631530761719, 417.27880859375, 421.2373352050781, 423.25299072265625, 425.2686462402344, 427.2843017578125, 431.258056640625, 433.2373352050781, 433.2737121582031, 435.21661376953125, 435.25299072265625, 435.28936767578125, 437.23223876953125, 437.2686462402344, 443.258056640625, 447.25299072265625, 449.2686462402344, 451.2843017578125, 461.2686462402344, 463.2478942871094, 477.2635498046875, 479.2792053222656 ]
[ 0.1258704960346222, 0.015019228681921959, 0.5705747604370117, 0.005924540106207132, 0.07021099328994751, 0.02863527648150921, 0.00005196965139475651, 0.008211204782128334, 0.0625714585185051, 0.033156637102365494, 0.06262342631816864, 0.03840557113289833, 0.009718324057757854, 0.06361085176467896, 0.017565742135047913, 0.010445899330079556, 0.08855628222227097, 0.005664691794663668, 0.03372830152511597, 0.0025984824169427156, 0.0007275750976987183, 0.0001559089432703331, 0.017617711797356606, 0.0007275750976987183, 0.019956344738602638, 0.09214218705892563, 0.10716141760349274, 0.15185531973838806, 0.0878806784749031, 0.0562831312417984, 0.05165783315896988, 0.011537262238562107, 0.00025984825333580375, 0.037418149411678314, 0.0007275750976987183, 0.010030142031610012, 0.023230433464050293, 0.05238540843129158, 0.04334268718957901, 0.14868517220020294, 0.008263174444437027, 0.005716661456972361, 0.02530921995639801, 0.0025465127546340227, 0.020631950348615646, 0.03216921165585518, 0.032481029629707336, 0.08938779681921005, 0.1626650094985962, 0.004729238338768482, 0.1367841213941574, 0.24217857420444489, 0.08850431442260742, 0.06589751690626144, 0.17383848130702972, 0.052125558257102966, 0.07073069363832474, 0.014655441045761108, 0.004885146860033274, 0.0018709073774516582, 0.034767694771289825, 0.007743477821350098, 0.03539133071899414, 0.006444236729294062, 0.053164951503276825, 0.014811350032687187, 0.053164951503276825, 0.05872570350766182, 0.02582891657948494, 0.18568755686283112, 0.6546096801757812, 0.06496205925941467, 0.0382496640086174, 0.42209750413894653, 0.06018085405230522, 0.009874233044683933, 0.049475107342004776, 0.005144995171576738, 0.045213595032691956, 0.04734434932470322, 0.08881612867116928, 0.17981499433517456, 0.13766759634017944, 0.22882236540317535, 0.07935765385627747, 0.01361604779958725, 0.050722379237413406, 0.007795447483658791, 0.015019228681921959, 0.04859162122011185, 0.1567404568195343, 0.012004989199340343, 0.11765928566455841, 0.008367113769054413, 0.05586737394332886, 0.0971832424402237, 0.27601081132888794, 0.04069223627448082, 0.02494543232023716, 0.05347676947712898, 0.07707098871469498, 0.022762706503272057, 0.09666354954242706, 0.0541004054248333, 0.0231784638017416, 0.023958008736371994, 0.0651179701089859, 0.05160586163401604, 0.03507951274514198, 0.00883484072983265, 0.005560752470046282, 0.0091986283659935, 0.06168797239661217, 0.05675085633993149, 0.07514811307191849, 0.06698887795209885, 0.038821328431367874, 0.004261511377990246, 0.0176696814596653, 0.0024945430923253298, 0.09629976004362106, 0.11542458832263947, 0.04791601747274399, 0.032481029629707336, 0.03164951503276825, 0.05306101217865944, 0.03622284531593323, 0.1902608871459961, 0.1682257503271103, 0.054412223398685455, 0.006288327742367983, 0.1895333081483841, 0.03622284531593323, 0.16874545812606812, 0.01434362307190895, 0.09183037281036377, 0.3744933009147644, 0.504521369934082, 0.002026816364377737, 0.5164223909378052, 0.12332397699356079, 0.04240723326802254, 0.006340297404676676, 0.029778609052300453, 0.03928905352950096, 0.08211204409599304, 0.005872570443898439, 0.02920694276690483, 0.03747011721134186, 0.08647749572992325, 0.3299553096294403, 0.03700239211320877, 0.3194054663181305, 0.07421266287565231, 0.3530817925930023, 0.03767799586057663, 0.18262134492397308, 0.053009044378995895, 0.12399958074092865, 0.04245920479297638, 0.1439039558172226, 0.04729238152503967, 0.08102068305015564, 0.04973495379090309, 0.029154973104596138, 0.09905415028333664, 0.1792433261871338, 0.0013512108707800508, 0.010030142031610012, 0.11355368793010712, 0.06823614984750748, 0.24285417795181274, 0.04032844677567482, 0.43290719389915466, 0.02692027948796749, 0.050670407712459564, 0.04495374858379364, 0.03798981383442879, 0.12316806614398956, 0.13527700304985046, 0.08065689355134964, 0.027024216949939728, 0.04864359274506569, 0.014655441045761108, 0.020943768322467804, 0.12145306915044785, 0.014551501721143723, 0.20850223302841187, 0.006963932886719704, 0.0643903985619545, 0.06480615586042404, 0.02458164468407631, 0.05524373799562454, 0.153362438082695, 0.06735266745090485, 0.0676644816994667, 0.08855628222227097, 0.025724977254867554, 0.0224508885294199, 0.040952082723379135, 0.04064026474952698, 0.19327512383460999, 0.07478432357311249, 0.11428125947713852, 0.03507951274514198, 0.2860929071903229, 0.041471779346466064, 0.03819769248366356, 0.34923604130744934, 0.017565742135047913, 0.1354329138994217, 0.019748466089367867, 0.03040224500000477, 0.05196965113282204, 0.2756989896297455, 0.649724543094635, 0.03523542359471321, 0.02333437278866768, 1 ]
10-20-40
cfm-predict 4
true
CC1=CC2(CC(C)C3C(CC4(C)C5=C(C(=O)CC34C)C3(C)C=CC(=O)C(C)(C)C3CC5)O2)OC1=O
[M+H]+
Cycloartane triterpenoids
275.164185
1
[ 29.0385799407959, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 49.00727844238281, 51.02293014526367, 53.03858184814453, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.04914093017578, 59.08552932739258, 63.02293014526367, 65.03858184814453, 67.05422973632812, 69.03349304199219, 69.06987762451172, 75.0229263305664, 77.03858184814453, 79.01783752441406, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.04914093017578, 85.06478881835938, 87.04405975341797, 91.01783752441406, 91.05422973632812, 93.03349304199219, 95.04914093017578, 95.08553314208984, 97.06478881835938, 97.10118103027344, 101.05970764160156, 101.13247680664062, 105.03349304199219, 105.06987762451172, 107.04914093017578, 109.02841186523438, 109.06478881835938, 111.04405975341797, 111.08043670654297, 113.05970764160156, 117.03349304199219, 117.06987762451172, 119.04914093017578, 119.08553314208984, 121.02841186523438, 121.06478881835938, 121.10118103027344, 123.04405975341797, 123.08043670654297, 125.05970764160156, 125.0960922241211, 127.07536315917969, 127.11174011230469, 129.1273956298828, 131.04913330078125, 131.10665893554688, 133.06478881835938, 133.10118103027344, 135.0440673828125, 135.0804443359375, 137.05970764160156, 137.09608459472656, 139.0753631591797, 139.1117401123047, 141.09100341796875, 141.1273956298828, 143.10665893554688, 145.06478881835938, 145.122314453125, 147.0440673828125, 147.0804443359375, 149.05970764160156, 149.09608459472656, 151.0753631591797, 151.1117401123047, 153.09100341796875, 153.1273956298828, 155.10665893554688, 157.122314453125, 159.0804443359375, 159.13795471191406, 161.05970764160156, 161.09608459472656, 163.0753631591797, 165.09100341796875, 171.0440673828125, 173.05970764160156, 173.09608459472656, 175.0753631591797, 177.05462646484375, 177.09100341796875, 179.0702667236328, 179.10665893554688, 181.08592224121094, 183.1015625, 185.05970764160156, 185.09608459472656, 187.0753631591797, 187.1117401123047, 189.05462646484375, 189.09100341796875, 189.1273956298828, 191.0702667236328, 191.10665893554688, 193.122314453125, 195.1015625, 195.13795471191406, 199.0753631591797, 201.09100341796875, 201.1273956298828, 203.0702667236328, 205.08592224121094, 205.15869140625, 207.1015625, 213.09100341796875, 215.0702667236328, 215.10665893554688, 217.08592224121094, 217.122314453125, 219.1015625, 219.13795471191406, 221.11721801757812, 221.1536102294922, 223.13287353515625, 225.1485137939453, 229.122314453125, 231.1015625, 231.13795471191406, 233.11721801757812, 235.13287353515625, 243.13795471191406, 245.11721801757812, 245.1536102294922, 247.13287353515625, 247.1692657470703, 249.1485137939453, 257.1535949707031, 259.13287353515625, 273.1485290527344, 275.1641845703125 ]
[ 0.00213963957503438, 0.013551050797104836, 0.008746245875954628, 0.0043543544597923756, 0.005968468263745308, 0.00030030030757188797, 0.009684684686362743, 0.007019519340246916, 0.002064564498141408, 0.004166666883975267, 0.003866366343572736, 0.024436937645077705, 0.005930930841714144, 0.0046546547673642635, 0.009421922266483307, 0.07053302973508835, 0.07845345139503479, 0.00439189188182354, 0.012725225649774075, 0.005442942958325148, 0.03791291266679764, 0.013400901108980179, 0.07612612843513489, 0.09324324131011963, 0.039714716374874115, 0.039451953023672104, 0.0023273273836821318, 0.00015015015378594398, 0.005743243265897036, 0.004429429303854704, 0.04557057097554207, 0.12781532108783722, 0.012387387454509735, 0.06775525212287903, 0.005292792804539204, 0.0016516516916453838, 0.002665165113285184, 0.09099099040031433, 0.009271771647036076, 0.08468468487262726, 0.0161786787211895, 0.12117116898298264, 0.0033783784601837397, 0.010097597725689411, 0.006606606766581535, 0.02334834821522236, 0.002027027076110244, 0.20018768310546875, 0.020007507875561714, 0.007920420728623867, 0.13847596943378448, 0.01779279299080372, 0.02912912890315056, 0.07342342287302017, 0.012274774722754955, 0.03337087109684944, 0.004429429303854704, 0.019031532108783722, 0.008408408612012863, 0.00427927915006876, 0.005180180072784424, 0.03963964059948921, 0.0086711710318923, 0.07571320980787277, 0.01572822779417038, 1, 0.02109609544277191, 0.0601726733148098, 0.013475975953042507, 0.0027777778450399637, 0.0026276276912540197, 0.005442942958325148, 0.003190690651535988, 0.0054054055362939835, 0.0054054055362939835, 0.019406907260417938, 0.02060810849070549, 0.015052552334964275, 0.23975224792957306, 0.028340840712189674, 0.018806306645274162, 0.0051051052287220955, 0.0013513513840734959, 0.02616366371512413, 0.018881380558013916, 0.011223724111914635, 0.0009759759996086359, 0.0033033033832907677, 0.014376876875758171, 0.0070945946499705315, 0.0018768769223242998, 0.0014264264609664679, 0.0038288289215415716, 0.010435434989631176, 0.007132132072001696, 0.03746246173977852, 0.0029279279988259077, 0.0046546547673642635, 0.016253754496574402, 0.0005630630766972899, 0.01283783745020628, 0.006156156305223703, 0.014752252027392387, 0.026951951906085014, 0.0017267267685383558, 0.006981981918215752, 0.0036786787677556276, 0.0016141141531988978, 0.014301802031695843, 0.003941441420465708, 0.0034534535370767117, 0.005930930841714144, 0.005630630534142256, 0.01970720663666725, 0.002027027076110244, 0.0057807806879282, 0.0011636636918410659, 0.0027777778450399637, 0.004992492496967316, 0.0035285286139696836, 0.009421922266483307, 0.032545045018196106, 0.049399398267269135, 0.0070945946499705315, 0.018393393605947495, 0.003190690651535988, 0.003566066036000848, 0.00037537538446485996, 0.00566816795617342, 0.005968468263745308, 0.029279278591275215, 0.00716966949403286, 0.027590090408921242, 0.029692191630601883, 0.006043543573468924, 0.016103602945804596, 0.017755255103111267, 0.006043543573468924, 0.02105855941772461, 0.008521021343767643, 0.0023273273836821318, 0.08265765756368637, 0.011261261068284512, 0.04763513430953026, 0.5972973108291626 ]
10-20-40
cfm-predict 4
true
CCCCc1ccc(CCc2ccc(O)c(OC)c2)o1
[M+H]+
Furans
714.255615
-1
[ 41.00328826904297, 43.01893997192383, 49.00836944580078, 50.00362014770508, 51.02402114868164, 52.01927185058594, 55.01893997192383, 59.013851165771484, 61.02949905395508, 65.0396728515625, 68.99819946289062, 73.02950286865234, 77.0396728515625, 78.03491973876953, 79.0553207397461, 80.05056762695312, 83.01384735107422, 92.99819946289062, 95.01384735107422, 96.00910186767578, 97.02950286865234, 105.03459167480469, 106.02983856201172, 108.04548645019531, 111.08154296875, 115.04006958007812, 120.00910186767578, 121.02950286865234, 122.02474975585938, 123.04515075683594, 124.04039764404297, 125.06079864501953, 126.0560531616211, 127.07644653320312, 128.0717010498047, 135.04515075683594, 137.06080627441406, 145.0294952392578, 146.02474975585938, 147.04515075683594, 148.0404052734375, 149.06080627441406, 150.05604553222656, 151.07644653320312, 152.0717010498047, 164.0353240966797, 186.01966857910156, 190.05096435546875, 192.06661987304688, 194.082275390625, 204.0302276611328, 204.06661987304688, 206.04588317871094, 208.0615234375, 210.07717895507812, 220.0615234375, 222.07717895507812, 224.09283447265625, 226.1084747314453, 264.0877380371094, 435.1813049316406, 447.1813049316406, 449.16058349609375, 449.19696044921875, 451.1762390136719, 453.19189453125, 487.13983154296875, 487.1973571777344, 489.1554870605469, 491.171142578125, 493.1867980957031, 495.20245361328125, 503.171142578125, 505.1867980957031, 507.20245361328125, 509.21807861328125, 517.186767578125, 519.2024536132812, 520.1976928710938, 535.1973876953125, 537.2130126953125, 538.208251953125, 547.1973876953125, 549.2130126953125, 550.208251953125, 565.2079467773438, 566.2031860351562, 567.2235717773438, 568.2188110351562, 570.2133178710938, 574.208251953125, 578.2031860351562, 579.2235717773438, 580.2188110351562, 582.2133178710938, 587.1922607421875, 589.2079467773438, 590.2031860351562, 591.2235717773438, 592.2188110351562, 598.208251953125, 600.2239379882812, 601.2079467773438, 605.2028198242188, 607.218505859375, 609.234130859375, 610.2293701171875, 612.2239379882812, 622.208251953125, 624.2239379882812, 635.21337890625, 638.2031860351562, 640.2188110351562, 642.2344970703125, 647.21337890625, 652.2188110351562, 654.2344970703125, 661.2290649414062, 663.2446899414062, 664.2399291992188, 668.2137451171875, 670.2293701171875, 672.2450561523438, 673.2290649414062, 681.19775390625, 683.21337890625, 684.2086791992188, 685.2290649414062, 686.2243041992188, 687.2446899414062, 688.2399291992188, 696.2450561523438, 697.2290649414062, 698.2243041992188, 712.2399291992188, 714.255615234375 ]
[ 0.20316877961158752, 0.007998369634151459, 0.014417443424463272, 0.0034133170265704393, 0.009526720270514488, 0.027815986424684525, 0.0047378879971802235, 0.7453767657279968, 0.00010189005843130872, 0.015334454365074635, 0.00010189005843130872, 0.0017321310006082058, 0.8076825141906738, 1, 0.009883335791528225, 0.0017321310006082058, 0.0025981965009123087, 0.005196393001824617, 0.06699271500110626, 0.006571908947080374, 0.004126547370105982, 0.00015283508400898427, 0.002088746288791299, 0.004585052840411663, 0.004635997582226992, 0.005349228158593178, 0.0016302409349009395, 0.14641602337360382, 0.12980793416500092, 0.004075602628290653, 0.006571908947080374, 0.00779458973556757, 0.00020378011686261743, 0.014621223323047161, 0.023281879723072052, 0.007692699786275625, 0.00045850526657886803, 0.003005756763741374, 0.007692699786275625, 0.0022415814455598593, 0.006877579260617495, 0.0009170105331577361, 0.006419073790311813, 0.0003566152008716017, 0.0010189006570726633, 0.0002547251642681658, 0.0008660655003041029, 0.00005094502921565436, 0.00010189005843130872, 0.0003566152008716017, 0.0008660655003041029, 0.0010698456317186356, 0.0002547251642681658, 0.00015283508400898427, 0.00010189005843130872, 0.0005603953613899648, 0.0028529216069728136, 0.00030567016801796854, 0.011309796944260597, 0.0023434713948518038, 0.01609862968325615, 0.00020378011686261743, 0.004126547370105982, 0.003617097157984972, 0.00020378011686261743, 0.003260481869801879, 0.010596565902233124, 0.06179632246494293, 0.004839777946472168, 0.0002547251642681658, 0.009017270058393478, 0.01278720237314701, 0.003260481869801879, 0.008405930362641811, 0.00020378011686261743, 0.008507819846272469, 0.006419073790311813, 0.01900249719619751, 0.003871822264045477, 0.03861633315682411, 0.019562890753149986, 0.00030567016801796854, 0.016506189480423927, 0.05873962119221687, 0.07504203170537949, 0.06847012042999268, 0.005196393001824617, 0.06306994706392288, 0.007234194315969944, 0.01584390364587307, 0.008660655468702316, 0.0012226806720718741, 0.004788832738995552, 0.0014264608034864068, 0.0159457940608263, 0.009730501100420952, 0.004279382526874542, 0.008915380574762821, 0.017015639692544937, 0.0545111820101738, 0.04982423782348633, 0.013041927479207516, 0.011513576842844486, 0.006724744103848934, 0.014468388631939888, 0.08696316927671432, 0.014723113738000393, 0.04269193485379219, 0.0005603953613899648, 0.0029548117890954018, 0.004177492577582598, 0.0044831628911197186, 0.011564522050321102, 0.005654898472130299, 0.004585052840411663, 0.0024453613441437483, 0.016047684475779533, 0.0006113403360359371, 0.008456874638795853, 0.008405930362641811, 0.006011513527482748, 0.008354985155165195, 0.12374547868967056, 0.011870192363858223, 0.004024657420814037, 0.0013755158288404346, 0.0009679555660113692, 0.003260481869801879, 0.008915380574762821, 0.021600693464279175, 0.006724744103848934, 0.023740384727716446, 0.0017321310006082058, 0.1705639660358429, 0.005960568320006132, 0.5574914813041687 ]
10-20-40
cfm-predict 4
true
CC(=O)OCC12C(OC(=O)c3ccccc3)CC3C(OC(=O)c4ccccc4)C1(OC3(C)C)C(C)(O)CC(OC(=O)c1cccnc1)C2OC(C)=O
[M-H]-
Agarofuran sesquiterpenoids
286.070007
1
[ 53.002201080322266, 53.03860092163086, 57.033599853515625, 69.03350067138672, 70.04000091552734, 71.04920196533203, 73.02839660644531, 80.02439880371094, 81.03350067138672, 92.02439880371094, 99.04419708251953, 105.03359985351562, 107.0353012084961, 117.05449676513672, 134.04620361328125, 135.0301971435547, 152.05679321289062, 160.97329711914062, 170.0229034423828, 171.00680541992188 ]
[ 0.016560982912778854, 0.018629945814609528, 0.02389693446457386, 0.08138058334589005, 0.005603303201496601, 0.06063835695385933, 0.11249260604381561, 0.018932025879621506, 0.03244101256132126, 0.0172863882035017, 0.030790455639362335, 0.004183514509350061, 0.12263276427984238, 0.006029277574270964, 1, 0.05767393857240677, 0.2072930932044983, 0.004844039678573608, 0.5175062417984009, 0.0037522439379245043 ]
null
Hybrid FT
false
Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1
[M+H]+
Purine nucleos(t)ides
451.359985
1
[ 82.06900024414062, 84.08399963378906, 85.08899688720703, 98.0999984741211, 99.10299682617188, 114.10099792480469, 119.0999984741211, 126.13200378417969, 133.1060028076172, 140.11599731445312, 154.0749969482422, 157.10699462890625, 167.06300354003906, 167.0850067138672, 169.0760040283203, 170.33700561523438, 171.09500122070312, 178.06100463867188, 180.08999633789062, 181.09500122070312, 182.0970001220703, 195.08900451660156, 197.10699462890625, 208.125, 211.052001953125, 218.1219940185547, 219.1199951171875, 223.13800048828125, 241.17100524902344, 243.197998046875, 253.1959991455078, 254.16799926757812, 254.9459991455078, 255.16900634765625, 257.1780090332031, 258.1679992675781, 307.7070007324219, 391.52899169921875, 398.3420104980469, 535.9669799804688, 566.6079711914062, 576.926025390625, 627.81298828125, 794.8179931640625, 828.4739990234375, 860.0570068359375, 953.39697265625, 987.551025390625, 1028.8050537109375, 1068.9990234375, 1141.2220458984375 ]
[ 0.014000000432133675, 0.656000018119812, 0.014000000432133675, 0.7649999856948853, 0.061000000685453415, 0.07400000095367432, 0.014000000432133675, 0.03700000047683716, 0.028999999165534973, 0.028999999165534973, 0.06300000101327896, 0.023000000044703484, 0.061000000685453415, 0.023000000044703484, 0.02800000086426735, 0.014000000432133675, 0.061000000685453415, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.04500000178813934, 0.014000000432133675, 0.04500000178813934, 0.12300000339746475, 0.028999999165534973, 1, 0.0729999989271164, 0.04500000178813934, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.3109999895095825, 0.014000000432133675, 0.014000000432133675, 0.7630000114440918, 0.061000000685453415, 0.014000000432133675, 0.014000000432133675, 0.09200000017881393, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675, 0.014000000432133675 ]
null
Orbitrap
false
CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCCC(C)CCCC(C)CCCC(C)C
[M+H]+
Prenyl quinone meroterpenoids
749.073975
1
[ 52.9471549987793, 53.14970016479492, 53.19599533081055, 53.35324478149414, 55.05453109741211, 56.0498046875, 56.93815612792969, 57.07014083862305, 58.06538772583008, 58.07347869873047, 58.786346435546875, 59.04936599731445, 59.59969711303711, 60.04461669921875, 60.05586242675781, 60.080997467041016, 60.110633850097656, 61.77989959716797, 62.060245513916016, 62.27588653564453, 62.772518157958984, 63.30160903930664, 65.0053482055664, 65.11914825439453, 65.3708724975586, 65.49440002441406, 65.59355926513672, 66.08769989013672, 67.05439758300781, 68.97984313964844, 69.04124450683594, 69.06998443603516, 70.0652084350586, 70.20027923583984, 71.04913330078125, 71.06851959228516, 71.08555603027344, 71.28302001953125, 71.29765319824219, 71.576416015625, 71.87006378173828, 72.04449462890625, 72.080810546875, 73.02845764160156, 73.046875, 73.0648422241211, 73.9871826171875, 74.06011199951172, 75.1419448852539, 75.24488067626953, 77.57896423339844, 79.021240234375, 79.03199005126953, 80.05445861816406, 80.34849548339844, 81.0699234008789, 82.16292572021484, 82.96656799316406, 83.08554077148438, 83.4446792602539, 84.08081817626953, 85.02841186523438, 85.06485748291016, 85.0760269165039, 85.10121154785156, 85.75855255126953, 86.09644317626953, 86.12203216552734, 87.04408264160156, 87.09162139892578, 87.09980773925781, 88.07575225830078, 88.11206817626953, 89.05973815917969, 90.06320190429688, 90.57778930664062, 90.98475646972656, 91.05738067626953, 94.80968475341797, 95.04913330078125, 95.08554077148438, 96.04454803466797, 96.08076477050781, 96.13067626953125, 97.10124969482422, 98.05998229980469, 98.09640502929688, 98.61054229736328, 99.850830078125, 101.38288879394531, 102.5688247680664, 104.30844116210938, 104.60616302490234, 105.3649673461914, 105.64401245117188, 107.0491714477539, 108.15162658691406, 108.56425476074219, 108.91094970703125, 109.10104370117188, 110.06005859375, 110.07142639160156, 111.16072082519531, 111.31671142578125, 112.08687591552734, 112.51118469238281, 113.05968475341797, 113.0708236694336, 114.09132385253906, 115.0127944946289, 115.08665466308594, 116.07063293457031, 116.10700225830078, 116.81204223632812, 116.93038940429688, 117.09098052978516, 117.68721008300781, 118.21028900146484, 119.08536529541016, 120.02592468261719, 120.08078002929688, 120.51432037353516, 121.0651626586914, 121.1012954711914, 121.72913360595703, 121.9903793334961, 122.76974487304688, 123.11640167236328, 123.3419189453125, 123.82256317138672, 125.0709457397461, 126.05484008789062, 127.08654022216797, 128.07032775878906, 128.12803649902344, 129.10220336914062, 130.06509399414062, 130.08609008789062, 130.09747314453125, 131.19036865234375, 131.94053649902344, 132.5831298828125, 133.07078552246094, 133.0858917236328, 135.67486572265625, 136.07582092285156, 137.9752655029297, 139.93353271484375, 140.0574188232422, 140.6760711669922, 141.06581115722656, 142.08627319335938, 143.1179656982422, 144.1131591796875, 146.06019592285156, 146.0925750732422, 147.04420471191406, 147.1125030517578, 149.08157348632812, 151.03903198242188, 151.7185821533203, 153.48306274414062, 153.8487091064453, 154.0736541748047, 154.61007690429688, 154.70703125, 155.08155822753906, 156.07699584960938, 156.084716796875, 156.10269165039062, 157.0758514404297, 157.37985229492188, 158.09268188476562, 158.88287353515625, 159.0916290283203, 160.1083984375, 162.0382080078125, 164.03501892089844, 164.55665588378906, 165.05467224121094, 165.26101684570312, 167.05552673339844, 169.06069946289062, 169.09739685058594, 169.1335906982422, 170.56536865234375, 171.2696075439453, 172.20640563964844, 172.32656860351562, 173.1846923828125, 174.5203857421875, 174.66143798828125, 175.08714294433594, 175.11900329589844, 175.3354949951172, 177.0910186767578, 177.11212158203125, 179.67335510253906, 181.1332244873047, 183.07655334472656, 183.14942932128906, 184.07981872558594, 185.16517639160156, 187.1079559326172, 188.07040405273438, 191.04270935058594, 192.05062866210938, 192.25076293945312, 192.4326629638672, 193.02249145507812, 193.09764099121094, 193.82460021972656, 195.11326599121094, 195.1490020751953, 195.5211639404297, 197.12901306152344, 198.33721923828125, 199.14431762695312, 199.1806182861328, 201.1241455078125, 201.16172790527344, 201.6254425048828, 202.08645629882812, 204.1018524169922, 205.68556213378906, 207.0167694091797, 207.0375518798828, 207.0658721923828, 208.02438354492188, 208.04568481445312, 208.32595825195312, 209.0533905029297, 209.12852478027344, 211.1441650390625, 213.12347412109375, 213.16018676757812, 213.79339599609375, 219.1131134033203, 219.17459106445312, 219.54507446289062, 220.09608459472656, 221.12759399414062, 221.16500854492188, 222.041259765625, 223.0638885498047, 223.10714721679688, 224.02243041992188, 225.04795837402344, 225.15939331054688, 225.2416534423828, 226.15496826171875, 226.37928771972656, 227.0801239013672, 228.1131591796875, 228.19580078125, 229.1170196533203, 229.15545654296875, 230.1383514404297, 233.06954956054688, 233.10214233398438, 233.53475952148438, 235.10806274414062, 239.06402587890625, 240.2319793701172, 241.2356414794922, 243.02976989746094, 245.10708618164062, 245.1293487548828, 246.11109924316406, 249.19383239746094, 250.17840576171875, 253.06175231933594, 254.09327697753906, 254.12890625, 254.5912628173828, 256.1079406738281, 256.6343688964844, 258.0763244628906, 258.1450500488281, 258.2794494628906, 259.0601501464844, 259.1444091796875, 262.2148742675781, 263.04864501953125, 263.1391296386719, 265.08599853515625, 266.09234619140625, 267.0957336425781, 270.0765686035156, 270.1241149902344, 271.0819091796875, 274.1407165527344, 275.1108703613281, 275.13934326171875, 276.17083740234375, 278.9252624511719, 279.1557922363281, 279.2713317871094, 280.1087951660156, 281.1152038574219, 281.9116516113281, 282.0871887207031, 282.1236877441406, 283.0615234375, 283.09552001953125, 283.1264953613281, 283.2636413574219, 284.1031494140625, 285.01025390625, 285.0631408691406, 285.1058044433594, 287.0550842285156, 294.9578552246094, 295.18096923828125, 296.1829528808594, 298.1187438964844, 298.2734680175781, 299.06158447265625, 301.0699462890625, 301.09503173828125, 304.1644287109375, 304.1851501464844, 306.08477783203125, 307.09332275390625, 307.27197265625, 308.10009765625, 309.0345764160156, 311.0550231933594, 312.0606689453125, 313.07073974609375, 313.2365417480469, 316.285888671875, 317.0657958984375, 321.0372314453125, 322.05963134765625, 322.9511413574219, 323.0668029785156, 323.2544860839844, 324.066162109375, 324.2746887207031, 325.07012939453125, 327.0865783691406, 328.05804443359375, 328.0895690917969, 329.5354919433594, 331.08026123046875, 332.2445983886719, 333.0375671386719, 335.0897216796875, 336.3246154785156, 337.0831298828125, 337.1825866699219, 338.08477783203125, 340.09124755859375, 342.0752258300781, 342.1596984863281, 343.0810852050781, 344.04425048828125, 344.0851745605469, 348.0469055175781, 349.1416015625, 350.1462707519531, 351.0855712890625, 351.6792907714844, 352.0926818847656, 353.0987548828125, 354.18048095703125, 354.99853515625, 356.09027099609375, 357.0965881347656, 357.20794677734375, 359.0835266113281, 360.08612060546875, 360.8388977050781, 363.0851135253906, 365.1369934082031, 365.2785339355469, 367.1529235839844, 368.1134033203125, 369.1704406738281, 371.1108093261719, 375.0596008300781, 375.1565856933594, 377.09246826171875, 378.84698486328125, 379.1560363769531, 380.2774353027344, 381.0960388183594, 381.3310546875, 382.1407470703125, 383.11175537109375, 385.4346008300781, 389.1805725097656, 391.0786437988281, 392.08270263671875, 393.0949401855469, 393.13018798828125, 395.032958984375, 395.1493835449219, 396.1566467285156, 397.1649475097656, 398.1681213378906, 401.9063415527344, 402.0108947753906, 407.19219970703125, 408.135009765625, 413.1609802246094, 414.1640319824219, 415.2142333984375, 417.2115783691406, 419.8518981933594, 420.0901184082031, 420.1190490722656, 421.1240539550781, 422.1317138671875, 423.1055603027344, 427.0687561035156, 433.12774658203125, 435.11102294921875, 436.121337890625, 438.12969970703125, 438.9092712402344, 439.1341552734375, 451.10986328125, 451.13970947265625, 452.1237487792969, 453.12860107421875, 454.1293640136719, 455.13055419921875, 455.1595458984375, 458.1318359375, 461.3748474121094, 462.5852355957031, 462.9010009765625, 463.2579345703125, 465.11199951171875, 469.1173095703125, 470.1194152832031, 471.0925598144531, 471.1335144042969, 472.1360168457031, 474.10797119140625, 484.1168518066406, 485.142822265625, 492.1160583496094, 496.2790222167969, 511.67730712890625, 515.153076171875, 515.31982421875, 516.162353515625, 517.17041015625, 518.1522827148438, 525.79052734375, 559.1786499023438, 560.1764526367188, 561.1642456054688, 568.9844970703125, 573.1637573242188, 574.1659545898438, 575.1762084960938, 576.1756591796875, 577.1863403320312, 585.1580810546875, 586.1603393554688, 587.1922607421875, 588.1927490234375, 590.2991333007812, 591.1742553710938, 592.1770629882812, 593.18017578125, 603.1741333007812, 604.1765747070312, 605.1754760742188, 613.3377075195312, 617.054931640625, 621.1852416992188, 622.187744140625, 623.1859741210938, 629.4600830078125, 630.4635009765625, 632.0359497070312, 634.8161010742188, 656.26513671875, 657.10693359375, 658.89794921875, 664.2344970703125, 667.2117309570312, 685.8583374023438, 687.5037841796875, 688.369873046875, 688.5043334960938, 689.506591796875, 708.46337890625, 708.814697265625, 711.657470703125, 715.2759399414062, 715.399169921875, 719.079833984375, 733.879150390625, 734.4185791015625, 747.4326782226562, 747.520263671875, 748.085205078125, 748.3529052734375, 748.4363403320312, 748.5244750976562, 749.40869140625, 749.5391235351562, 750.4141845703125, 750.5425415039062, 751.5227661132812, 766.6171875 ]
[ 0.0003897199931088835, 0.00042669998947530985, 0.0003741100081242621, 0.00039324001409113407, 0.0037879599258303642, 0.0028190300799906254, 0.00040719000389799476, 0.03842267021536827, 0.020624959841370583, 0.0005560999852605164, 0.0003791599883697927, 0.013686809688806534, 0.0004336700076237321, 0.007263700012117624, 0.005200359970331192, 0.010943920351564884, 0.0003925400087609887, 0.00037838000571355224, 0.00963853020220995, 0.00041154000791721046, 0.0004081199876964092, 0.0003691400052048266, 0.00043044998892582953, 0.0003650000144261867, 0.0003902000025846064, 0.00041070999577641487, 0.0004298900021240115, 0.00047497000196017325, 0.006452899891883135, 0.0004618900129571557, 0.00037756000529043376, 0.008788789622485638, 0.15363894402980804, 0.00041323000914417207, 0.0010054700542241335, 0.0016538200434297323, 0.03058324009180069, 0.00037287999293766916, 0.0004584300040733069, 0.0003905199992004782, 0.0004495499888435006, 0.001858619973063469, 0.03031329996883869, 0.006124769803136587, 0.005179869942367077, 0.010706969536840916, 0.0004028000112157315, 0.0020490700844675303, 0.0004541100061032921, 0.000364909996278584, 0.00048044000868685544, 0.0015383800491690636, 0.0004463499935809523, 0.0007469800184480846, 0.00038611001218669116, 0.004994379822164774, 0.0004106900014448911, 0.0003835099923890084, 0.005884259939193726, 0.0004275900137145072, 0.04027577117085457, 0.0004636000085156411, 0.013138649985194206, 0.006898279767483473, 0.0181096401065588, 0.00045821000821888447, 0.12465094774961472, 0.0004620400140993297, 0.023856360465288162, 0.0016271299682557583, 0.0024776700884103775, 0.014425530098378658, 0.011431880295276642, 0.13058215379714966, 0.0011627100175246596, 0.0004077100020367652, 0.00037369001074694097, 0.035235218703746796, 0.0004501999937929213, 0.0024872201029211283, 0.005465319845825434, 0.0010187700390815735, 0.0011388900456950068, 0.00041365998913533986, 0.008096469566226006, 0.0018632799619808793, 0.0015035599935799837, 0.00046256001223810017, 0.0004319500003475696, 0.00036830001045018435, 0.00041204001172445714, 0.00039716000901535153, 0.000434109999332577, 0.0003664199903141707, 0.0004219799884594977, 0.0004742500022985041, 0.00036514000385068357, 0.00040198001079261303, 0.0004990199813619256, 0.0034571399446576834, 0.001152939978055656, 0.008388870395720005, 0.00036599001032300293, 0.0004078600031789392, 0.03097018040716648, 0.000387030013371259, 0.003577969968318939, 0.003013289999216795, 0.0006898799911141396, 0.0004652799980249256, 0.009892299771308899, 0.015579390339553356, 0.01671835035085678, 0.000461090006865561, 0.0003936600114684552, 0.0032078800722956657, 0.0004764100012835115, 0.0004357800062280148, 0.00041043999954126775, 0.0004260500136297196, 0.022411709651350975, 0.0004714299866463989, 0.0010619800304993987, 0.00038268999196588993, 0.0003744999994523823, 0.00042845000280067325, 0.00042193999979645014, 0.0005347399855963886, 0.0003967400116380304, 0.0004484899982344359, 0.021096419543027878, 0.0039002299308776855, 0.0037048200611025095, 0.0009315600036643445, 0.00041693999082781374, 0.0270316693931818, 0.029238110408186913, 0.0018195400480180979, 0.008077720180153847, 0.0003654700121842325, 0.000364950014045462, 0.00036624999484047294, 0.00044346999493427575, 0.041640788316726685, 0.00040243001421913505, 0.007699450012296438, 0.00038678001146763563, 0.00036917999386787415, 0.0004325399931985885, 0.00044010000419802964, 0.008036349900066853, 0.0004686900065280497, 0.0013314599636942148, 0.0004232900100760162, 0.0005185999907553196, 0.0019922899082303047, 0.008573080413043499, 0.0004107500135432929, 0.00042133001261390746, 0.0016135999467223883, 0.0003872099914588034, 0.00042624998604878783, 0.0004142099933233112, 0.004578450229018927, 0.0004965600091964006, 0.0005049299797974527, 0.03623241186141968, 0.0007669900078326464, 0.00036860001273453236, 0.0007646700250916183, 0.0004975200281478465, 0.0004565799899864942, 0.00044860001071356237, 0.00042813000618480146, 0.0007687099860049784, 0.0003911500098183751, 0.00047559000086039305, 0.0004193499917164445, 0.00037895000423304737, 0.0008697399753145874, 0.0004633700009435415, 0.0022359099239110947, 0.02609734982252121, 0.0006247899727895856, 0.002026919974014163, 0.0003919400041922927, 0.0004024099907837808, 0.0004458900075405836, 0.0003656200133264065, 0.00044641000567935407, 0.00037816999247297645, 0.00037684000562876463, 0.0004761099989991635, 0.009574069641530514, 0.0003738699888344854, 0.0003821499994955957, 0.0036451600026339293, 0.0004281100118532777, 0.0007119000074453652, 0.06722114235162735, 0.0042347898706793785, 0.0034473200794309378, 0.0007963600219227374, 0.002322549931704998, 0.00041477999184280634, 0.03796954080462456, 0.0021540799643844366, 0.00038819998735561967, 0.00038979999953880906, 0.0003745199937839061, 0.0003863000019919127, 0.0004000200133305043, 0.0010001700138673186, 0.0008512299973517656, 0.00045602998579852283, 0.002293880097568035, 0.00043432999518699944, 0.00036629001260735095, 0.0008779899799264967, 0.0016445600194856524, 0.0004020199994556606, 0.00040488000377081335, 0.014452589675784111, 0.0004964600084349513, 0.0005051500047557056, 0.03071065992116928, 0.0008517699898220599, 0.0003761099942494184, 0.003124949987977743, 0.010768909938633442, 0.00044120001257397234, 0.0007603400154039264, 0.012270749546587467, 0.0024873700458556414, 0.019927039742469788, 0.0005079400143586099, 0.000437059992691502, 0.002529409946873784, 0.002551659941673279, 0.0003886900085490197, 0.0004024500085506588, 0.00042480998672544956, 0.0005855700001120567, 0.0004370399983599782, 0.0003927100042346865, 0.000423869991209358, 0.00044641998829320073, 0.003085399977862835, 0.0009470200166106224, 0.0005390400183387101, 0.007713399827480316, 0.000394539994886145, 0.0004427199892234057, 0.033364251255989075, 0.0051057301461696625, 0.003883100114762783, 0.001365120057016611, 0.0003957900044042617, 0.001496779965236783, 0.0004981899983249605, 0.00042428000597283244, 0.0007370599778369069, 0.001178730046376586, 0.044952139258384705, 0.003223059931769967, 0.0004259200068190694, 0.048218220472335815, 0.00042987000779248774, 0.007253619842231274, 0.0014682499459013343, 0.0007380800088867545, 0.0011874899500980973, 0.0004260099958628416, 0.0024288499262183905, 0.00036914998781867325, 0.003231740090996027, 0.000440459989476949, 0.0013490599812939763, 0.0007394499843940139, 0.0018314099870622158, 0.0009388800244778395, 0.013603500090539455, 0.0007847800152376294, 0.000481489987578243, 0.0007490799762308598, 0.004482700023800135, 0.02507627010345459, 0.0005286799860186875, 0.022957639768719673, 0.0004855699953623116, 0.0008221599855460227, 0.0007286900072358549, 0.0010997799690812826, 0.0003739100066013634, 0.007102749776095152, 0.0005074900109320879, 0.00047170999459922314, 0.00044721999438479543, 0.0005705900257453322, 0.003104550065472722, 0.0004472800064831972, 0.007037419825792313, 0.06994427740573883, 0.0012922099558636546, 0.027767589315772057, 0.01515050046145916, 0.00656609982252121, 0.06506515294313431, 0.0019354999531060457, 0.0016064300434663892, 0.010948490351438522, 0.00480940006673336, 0.0004357800062280148, 0.009978010319173336, 0.00040841998998075724, 0.00041310000233352184, 0.0003703499969560653, 0.0033231698907911777, 0.0013863700442016125, 0.000427910010330379, 0.0004473899898584932, 0.0005930800107307732, 0.0008923899731598794, 0.006722560152411461, 0.001947180018760264, 0.0011905600549653172, 0.0004050699935760349, 0.0258770901709795, 0.002115850104019046, 0.005956440232694149, 0.0003655400068964809, 0.0007004900253377855, 0.00443377997726202, 0.0013025100342929363, 0.0013842700282111764, 0.0008725799852982163, 0.01309529971331358, 0.00044371001422405243, 0.0040367902256548405, 0.00055598997278139, 0.001976379891857505, 0.019756799563765526, 0.005882060155272484, 0.0006142000202089548, 0.0004717599949799478, 0.0010063400259241462, 0.0003915299894288182, 0.011773070320487022, 0.0007673500222153962, 0.0004258599947206676, 0.000536940002348274, 0.0008295999723486602, 0.004425960127264261, 0.0007871100096963346, 0.003057759953662753, 0.0004533400060608983, 0.06195627897977829, 0.00037928999518044293, 0.007124519906938076, 0.003624659962952137, 0.009011129848659039, 0.0008479200187139213, 0.0006271700258366764, 0.0004089800058864057, 0.0004176500078756362, 0.0004980199737474322, 0.0005983299924992025, 0.000500250025652349, 0.0008897699881345034, 0.00922934990376234, 0.0023261799942702055, 0.01932528056204319, 0.004504589829593897, 0.007573800161480904, 0.0010957400081679225, 0.002244540024548769, 0.0033203100319951773, 0.0007959000067785382, 0.0007156700012274086, 0.0015632299473509192, 0.0008005999843589962, 0.0005233199917711318, 0.0004958899808116257, 0.0004604299901984632, 0.00041479000356048346, 0.0009038000134751201, 0.004939420148730278, 0.00046179999480955303, 0.0004111099988222122, 0.0011534600052982569, 0.0017598499543964863, 0.0004944099928252399, 0.038393959403038025, 0.03693142160773277, 0.0038148900493979454, 0.002183089964091778, 0.0005799600039608777, 0.000554880010895431, 0.0064502800814807415, 0.00998540036380291, 0.0376962311565876, 0.009653359651565552, 0.00038827001117169857, 0.00043469000956974924, 0.002525209914892912, 0.0005222299951128662, 0.0033007198944687843, 0.0004135300114285201, 0.00045612998655997217, 0.036367230117321014, 0.0017224500188603997, 0.0005028800223954022, 0.048336468636989594, 0.011050109751522541, 0.00039232001290656626, 0.001179100014269352, 0.0006371699855662882, 0.009202219545841217, 0.007267130073159933, 0.0008019799715839326, 0.07940133661031723, 0.0004018199979327619, 0.012869839556515217, 0.0004729799984488636, 0.005802319850772619, 0.1796397864818573, 0.1379106044769287, 0.03469429910182953, 0.0012328199809417129, 0.0003723900008480996, 0.00048027001321315765, 0.00044855999294668436, 0.00042421999387443066, 0.00046449998626485467, 0.0003776400117203593, 0.00040737001108936965, 0.0027603800408542156, 0.0005670299869962037, 0.002732740016654134, 0.011015149764716625, 0.002632030053064227, 0.0015427799662575126, 0.007605949882417917, 0.006823000032454729, 0.00044688000343739986, 0.004793980158865452, 0.0004377799923531711, 0.00044380000326782465, 0.00040319000254385173, 0.00042115000542253256, 0.0009172799764201045, 0.0007629200117662549, 0.0009071800159290433, 0.005512389820069075, 0.001428849995136261, 0.0004138300137128681, 0.0004259799898136407, 0.05226767063140869, 0.013203609734773636, 0.020397299900650978, 0.001367349992506206, 0.0030215999577194452, 0.025357240810990334, 0.010766870342195034, 0.0003734900092240423, 0.0005542000290006399, 0.0003675099869724363, 0.05161324143409729, 0.010160920210182667, 0.0007855899748392403, 0.2528291344642639, 0.07775560766458511, 0.019918790087103844, 0.0007686699973419309, 0.0005099499830976129, 0.37798333168029785, 0.1167023777961731, 0.030235530808568, 0.010981700383126736, 0.000791919999755919, 0.0004481000069063157, 0.00045327001134864986, 0.0003815300005953759, 0.00045724998926743865, 0.0004714899987448007, 0.00048305001109838486, 0.0004969200235791504, 0.0004443399957381189, 0.056502241641283035, 0.0004994599730707705, 0.023186229169368744, 0.0009119699825532734, 0.002228759927675128, 0.0006566399824805558, 0.00038015999598428607, 0.0005818299832753837, 0.00039554000250063837, 0.0004905600217171013, 0.0004894500016234815, 0.00037244000122882426, 0.0077928900718688965, 0.29961100220680237, 0.0004583100089803338, 0.0004678299883380532, 0.006920710206031799, 0.14866772294044495, 0.04419659823179245, 1, 0.010721580125391483, 0.35472598671913147, 0.001356960041448474, 0.00042948999907821417 ]
null
ESI-QFT
false
CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C
[M+K]+
Indole diketopiperazine alkaloids (L-Trp, L-Ala)
419.316681
-1
[ 41.00328826904297, 49.00836944580078, 53.00328826904297, 55.01893997192383, 56.998199462890625, 57.03459167480469, 59.013851165771484, 59.05023956298828, 68.99819946289062, 69.03459167480469, 71.01384735107422, 71.08661651611328, 73.02950286865234, 80.99819946289062, 83.01384735107422, 85.02950286865234, 87.04515075683594, 89.06079864501953, 91.0553207397461, 93.07096862792969, 95.08661651611328, 96.99311828613281, 97.02950286865234, 99.00877380371094, 105.07096862792969, 107.08661651611328, 111.00877380371094, 111.117919921875, 113.02442169189453, 113.1335678100586, 115.04006958007812, 117.05571746826172, 119.08661651611328, 121.1022720336914, 123.00877380371094, 123.117919921875, 125.02442169189453, 127.14922332763672, 133.10226440429688, 135.00877380371094, 135.117919921875, 137.0244140625, 139.00367736816406, 141.0193328857422, 141.1648712158203, 143.03497314453125, 145.05062866210938, 147.117919921875, 149.13357543945312, 151.00367736816406, 151.04006958007812, 153.0193328857422, 155.03497314453125, 157.05062866210938, 159.0662841796875, 163.00367736816406, 163.04006958007812, 165.0193328857422, 167.03497314453125, 169.05062866210938, 171.0662841796875, 173.08192443847656, 177.0193328857422, 179.03497314453125, 181.05062866210938, 183.0662841796875, 187.0975799560547, 193.05062866210938, 195.0662841796875, 197.08192443847656, 199.0975799560547, 201.1132354736328, 207.0662841796875, 207.10267639160156, 209.08192443847656, 211.0975799560547, 211.2431182861328, 213.1132354736328, 215.12887573242188, 221.08192443847656, 223.0975799560547, 225.1132354736328, 227.12887573242188, 229.14453125, 235.0975799560547, 237.1132354736328, 239.12887573242188, 241.14453125, 249.1132354736328, 251.12887573242188, 253.14453125, 255.16018676757812, 263.1288757324219, 263.2744140625, 265.14453125, 265.2900695800781, 267.1601867675781, 267.30572509765625, 277.14453125, 277.2900695800781, 279.1601867675781, 279.30572509765625, 281.17584228515625, 283.19146728515625, 285.2071228027344, 291.1601867675781, 291.30572509765625, 293.17584228515625, 295.19146728515625, 297.2071228027344, 299.2227783203125, 301.2536926269531, 303.26934814453125, 305.17584228515625, 305.2850036621094, 307.19146728515625, 307.3006286621094, 309.2071228027344, 309.3162841796875, 311.2227783203125, 313.2384338378906, 319.19146728515625, 319.2278747558594, 319.3006286621094, 321.2071228027344, 323.2227783203125, 325.2384338378906, 333.2071228027344, 333.2799072265625, 335.2227783203125, 335.2955627441406, 337.2384338378906, 337.3111877441406, 339.25408935546875, 341.2697448730469, 347.2227783203125, 347.2591552734375, 347.2955627441406, 349.2384338378906, 349.3111877441406, 351.25408935546875, 353.2697448730469, 359.2591552734375, 359.2955627441406, 361.2384338378906, 361.2748107910156, 361.3111877441406, 363.25408935546875, 363.29046630859375, 363.32684326171875, 365.2697448730469, 365.3061218261719, 367.2853698730469, 369.2799072265625, 371.2955627441406, 373.3111877441406, 375.25408935546875, 375.29046630859375, 377.2697448730469, 385.2748107910156, 387.29046630859375, 389.2697448730469, 389.3061218261719, 391.2853698730469, 391.32177734375, 401.3061218261719, 403.2853698730469, 417.301025390625, 419.3166809082031 ]
[ 0.1465383768081665, 0.010889462195336819, 0.15531565248966217, 0.18972072005271912, 0.023187045007944107, 0.08434639871120453, 0.0012673081364482641, 0.01060783863067627, 0.1612766981124878, 0.011218023486435413, 0.30429476499557495, 0.009669091552495956, 0.003942736424505711, 0.005726355127990246, 0.14907298982143402, 0.1838066130876541, 0.04473128542304039, 0.009809903800487518, 0.016146443784236908, 0.01023233961313963, 0.010936399921774864, 0.025017602369189262, 0.04872095584869385, 0.0081201596185565, 0.021450363099575043, 0.015958694741129875, 0.04473128542304039, 0.01309551764279604, 0.20905891060829163, 0.010373151861131191, 0.04449659585952759, 0.005867167375981808, 0.028115466237068176, 0.023140108212828636, 0.016428068280220032, 0.01065477542579174, 0.02562778629362583, 0.013189392164349556, 0.029382774606347084, 0.07561605423688889, 0.0235156062990427, 0.05979816988110542, 0.11011499911546707, 0.07289368659257889, 0.006571227218955755, 0.04801689833402634, 0.011171086691319942, 0.012203708291053772, 0.00891809444874525, 0.14029569923877716, 0.05167800933122635, 0.25088006258010864, 0.05332081764936447, 0.006054916884750128, 0.014315888285636902, 0.10204177349805832, 0.04261910170316696, 0.19798170030117035, 0.044449660927057266, 0.00248767901211977, 0.028631776571273804, 0.012109833769500256, 0.04125792160630226, 0.1192677766084671, 0.0032856136094778776, 0.028209339827299118, 0.00849565863609314, 0.026707345619797707, 0.06754282861948013, 0.0010795587440952659, 0.019478995352983475, 0.017179066315293312, 0.022952359169721603, 0.04130485653877258, 0.02698897011578083, 0.02281154692173004, 0.008965031243860722, 0.012203708291053772, 0.011734334751963615, 0.043604787439107895, 0.050692327320575714, 0.0058202301152050495, 0.02614409849047661, 0.016193382441997528, 0.019338183104991913, 0.02553391270339489, 0.019525932148098946, 0.011218023486435413, 0.016521943733096123, 0.0367988720536232, 0.018117813393473625, 0.012579206377267838, 0.014691387303173542, 0.01572400890290737, 0.03984979912638664, 0.032292887568473816, 0.015817882493138313, 0.0383947417140007, 0.0178361888974905, 0.009762966074049473, 0.02267073467373848, 0.01065477542579174, 0.022482985630631447, 0.016615817323327065, 0.0091997180134058, 0.013564891181886196, 0.013940389268100262, 0.02276461012661457, 0.023703355342149734, 0.016803566366434097, 0.009481342509388924, 0.029617460444569588, 0.0840647742152214, 0.013330204412341118, 0.14691387116909027, 0.018164750188589096, 0.4772588610649109, 0.01708519086241722, 0.1878432333469391, 0.02830321528017521, 0.016615817323327065, 0.013987326994538307, 0.04102323576807976, 0.01990143209695816, 0.024642102420330048, 0.030650082975625992, 0.010842525400221348, 0.018821872770786285, 0.052710629999637604, 0.030274583026766777, 0.34517717361450195, 0.005585543345659971, 0.07416099309921265, 0.02051161788403988, 0.012015958316624165, 0.029523586854338646, 0.040131423622369766, 0.03243369981646538, 0.028913401067256927, 0.1892513483762741, 0.016240319237113, 0.009903778322041035, 0.011828209273517132, 0.0026284910272806883, 0.05097394809126854, 0.027176719158887863, 0.007134475279599428, 0.045716967433691025, 0.04332316294312477, 0.03614174947142601, 0.006007979158312082, 0.018587186932563782, 0.012109833769500256, 0.013987326994538307, 0.03820699453353882, 0.004177423194050789, 0.026754282414913177, 0.015489322133362293, 0.02619103528559208, 0.11771884560585022, 0.06261441111564636, 0.020323866978287697, 0.011311898939311504, 0.028490964323282242, 0.1506219208240509, 0.1529218554496765, 0.1424078792333603, 0.04191504418849945, 1 ]
10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCC=CCCc1c(O)c(O)cc(OC)c1O
[M-H]-
Benzoquinones
157.037003
-1
[ 53.762657165527344, 54.06526184082031, 55.74931335449219, 55.890316009521484, 56.046775817871094, 56.90959167480469, 59.00372314453125, 59.023746490478516, 60.99160385131836, 71.02361297607422, 72.00752258300781, 86.89495086669922, 87.51940155029297, 89.02281188964844, 90.82369995117188, 95.69579315185547, 97.00304412841797, 97.02887725830078, 98.0059814453125, 99.9242935180664, 100.42063903808594, 110.71601104736328, 110.9827651977539, 111.00716400146484, 113.05950927734375, 114.02967834472656, 115.02643585205078, 115.03286743164062, 128.96575927734375, 138.53085327148438, 140.00929260253906, 156.89324951171875, 156.95477294921875, 157.0358428955078, 157.08538818359375, 163.81146240234375, 167.08184814453125 ]
[ 0.004121682140976191, 0.003820474026724696, 0.003820181591436267, 0.004385532811284065, 0.0040674577467143536, 0.0036607293877750635, 0.003912280313670635, 0.03355301916599274, 0.0045205350033938885, 0.11318127065896988, 0.013979903422296047, 0.004924059379845858, 0.005430223885923624, 0.06140650063753128, 0.004983676131814718, 0.004701933357864618, 1, 0.005670065991580486, 0.026317669078707695, 0.010084705427289009, 0.0053777024149894714, 0.004872766323387623, 0.006674140226095915, 0.004782430827617645, 0.0050203450955450535, 0.9001109004020691, 0.012840098701417446, 0.015546238981187344, 0.009771092794835567, 0.005844119004905224, 0.03848595172166824, 0.015893401578068733, 0.014228484593331814, 0.07491880655288696, 0.005813463591039181, 0.006122786086052656, 0.005935251712799072 ]
null
Orbitrap
false
NC(=O)Nc1[nH]c(=O)[nH]c1O
[M-H]-
Purine alkaloids
447.129669
-1
[ 41.00328826904297, 43.01893997192383, 55.01893997192383, 56.998199462890625, 57.03459167480469, 59.013851165771484, 61.02949905395508, 69.03459167480469, 71.01384735107422, 71.05023956298828, 72.99311828613281, 73.02950286865234, 75.00877380371094, 75.04515075683594, 83.01384735107422, 84.99311828613281, 87.00877380371094, 89.02442169189453, 91.04006958007812, 99.00877380371094, 99.04515075683594, 101.02442169189453, 101.06079864501953, 103.00367736816406, 103.04006958007812, 105.05571746826172, 117.01933288574219, 119.03498077392578, 121.05062866210938, 123.04515075683594, 125.06079864501953, 127.00367736816406, 131.03497314453125, 133.05062866210938, 135.0299072265625, 135.0662841796875, 137.06080627441406, 140.9829559326172, 143.03497314453125, 145.05062866210938, 147.0299072265625, 149.0244140625, 149.04554748535156, 154.99859619140625, 157.01425170898438, 159.0299072265625, 161.04554748535156, 163.04006958007812, 163.0612030029297, 170.99351501464844, 173.0091552734375, 175.02481079101562, 177.04046630859375, 179.0561065673828, 189.05572509765625, 199.04006958007812, 201.04046630859375, 203.0561065673828, 203.0713653564453, 213.05572509765625, 215.03497314453125, 215.0713653564453, 229.05062866210938, 231.0662841796875, 239.0713653564453, 241.08702087402344, 243.0662841796875, 255.0662841796875, 257.0819396972656, 259.09759521484375, 269.0455627441406, 269.0819396972656, 271.0611877441406, 271.09759521484375, 273.07684326171875, 273.11322021484375, 275.0924987792969, 275.1288757324219, 285.07684326171875, 287.0924987792969, 289.108154296875, 291.1238098144531, 301.108154296875, 307.0459289550781, 309.06158447265625, 311.0561218261719, 313.0717468261719, 315.08740234375, 317.1030578613281, 323.0772399902344, 325.0717468261719, 327.051025390625, 327.08740234375, 329.1030578613281, 331.11871337890625, 333.1343688964844, 341.0666809082031, 343.0459289550781, 343.08233642578125, 345.0979919433594, 347.0772399902344, 347.1136169433594, 355.08233642578125, 357.0979919433594, 359.1136169433594, 361.1292724609375, 363.1449279785156, 371.0772399902344, 373.0565185546875, 373.0928955078125, 375.0721740722656, 375.1085510253906, 377.0877990722656, 377.1241760253906, 379.13983154296875, 385.0928955078125, 387.0721740722656, 387.1085510253906, 389.0514221191406, 389.0877990722656, 389.1241760253906, 391.06707763671875, 391.13983154296875, 393.1191101074219, 399.1085510253906, 401.0877990722656, 401.1241760253906, 403.10345458984375, 403.13983154296875, 405.1191101074219, 411.1085510253906, 413.0877990722656, 415.10345458984375, 417.1191101074219, 419.134765625, 429.1191101074219, 431.0983581542969, 445.114013671875, 447.1296691894531 ]
[ 0.1511487364768982, 0.04276949167251587, 0.07958260923624039, 0.02203412540256977, 0.015226835384964943, 0.3566214442253113, 0.0035827846731990576, 0.0024631645064800978, 0.06386313587427139, 0.002597518963739276, 0.00035827848478220403, 0.02351202443242073, 0.01903354376554489, 0.0008509113686159253, 0.006045949179679155, 0.009494379162788391, 0.011375341564416885, 0.03475301340222359, 0.09386895596981049, 0.0010748354252427816, 0.004971113987267017, 0.01245017722249031, 0.003224506275728345, 0.0033140757586807013, 0.031394150108098984, 0.009807873517274857, 0.0014331139391288161, 0.037798378616571426, 0.0030005821026861668, 0.22181916236877441, 0.0063594430685043335, 0.015809036791324615, 0.023243315517902374, 0.00886739231646061, 0.029065340757369995, 0.009897442534565926, 0.009852658025920391, 0.006852075923234224, 0.004881544038653374, 0.07608938962221146, 0.06157911196351051, 0.05127860605716705, 0.022526759654283524, 0.022392405197024345, 0.030543239787220955, 0.022392405197024345, 0.11420126259326935, 0.11738098412752151, 0.029244480654597282, 0.027408303692936897, 0.04581486061215401, 0.0347977951169014, 0.04657620191574097, 0.04120202362537384, 0.004344126675277948, 0.024497291073203087, 0.008956961333751678, 0.01253974623978138, 0.01912311278283596, 0.012002328410744667, 0.032737694680690765, 0.010210936889052391, 0.020824935287237167, 0.0026870884466916323, 0.0524430125951767, 0.030408885329961777, 0.036320481449365616, 0.3271978199481964, 0.06368400156497955, 0.054100047796964645, 0.00738949328660965, 0.38505977392196655, 0.060772985219955444, 0.01545075885951519, 0.007120784837752581, 0.015182049944996834, 0.024721214547753334, 0.017824353650212288, 1, 0.006225088611245155, 0.021048860624432564, 0.06225088611245155, 0.00626987311989069, 0.005687670782208443, 0.006225088611245155, 0.03184200078248978, 0.14752116799354553, 0.05575708672404289, 0.014420708641409874, 0.006538582034409046, 0.005866809748113155, 0.005015898495912552, 0.03748488426208496, 0.05754847824573517, 0.05092032626271248, 0.010837923735380173, 0.037260960787534714, 0.014913341030478477, 0.11402212083339691, 0.048770658671855927, 0.013928075321018696, 0.016749517992138863, 0.005195037927478552, 0.009360024705529213, 0.022392405197024345, 0.0029557973612099886, 0.004120202269405127, 0.003269291017204523, 0.00515025295317173, 0.24049443006515503, 0.008150835521519184, 0.12611402571201324, 0.033409468829631805, 0.0012091898825019598, 0.0022840253077447414, 0.020242733880877495, 0.020377088338136673, 0.0987057164311409, 0.0004478480841498822, 0.0033140757586807013, 0.07707465440034866, 0.0004030632844660431, 0.009091315791010857, 0.013614581897854805, 0.029737113043665886, 0.04241121560335159, 0.006090734153985977, 0.04133637994527817, 0.018720049411058426, 0.011688834987580776, 0.004612835124135017, 0.013077164068818092, 0.07873169332742691, 0.07179004698991776, 0.11939629912376404, 0.18773791193962097, 0.05454789847135544, 0.14743159711360931, 0.9356890320777893 ]
10-20-40
cfm-predict 4
true
COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(O)c3c(cc2c1)CC(C)=COC3=O
[M-H]-
Anthraquinones and anthrones
331.093994
1
[ 53.002567291259766, 55.01820373535156, 55.0545654296875, 57.033817291259766, 57.070194244384766, 58.0654296875, 58.07353973388672, 59.04942321777344, 60.044673919677734, 61.010887145996094, 62.01418685913086, 62.018707275390625, 62.02388381958008, 62.99014663696289, 63.00666427612305, 63.026527404785156, 63.997947692871094, 65.00576782226562, 67.05437469482422, 69.03362274169922, 69.07000732421875, 70.06523895263672, 71.04925537109375, 71.08563232421875, 72.08894348144531, 73.02849578857422, 73.06486511230469, 75.02629089355469, 75.04413604736328, 76.03938293457031, 78.9671401977539, 79.02128601074219, 79.0542984008789, 80.02062225341797, 80.02460479736328, 81.00054931640625, 81.0170669555664, 81.0699462890625, 82.07329559326172, 83.0491943359375, 83.0855712890625, 84.08087921142578, 85.0284652709961, 85.06484985351562, 85.10126495361328, 86.06815338134766, 86.10458374023438, 87.04415130615234, 88.04745483398438, 88.07579803466797, 89.05974578857422, 90.05506134033203, 90.06324005126953, 90.96713256835938, 91.05430603027344, 92.98277282714844, 93.06998443603516, 94.978515625, 95.04923248291016, 95.06043243408203, 95.08558654785156, 96.0478286743164, 96.08084106445312, 96.0889892578125, 97.06487274169922, 97.1012954711914, 98.9754638671875, 98.98421478271484, 99.04412078857422, 99.08052062988281, 99.11685180664062, 101.00323486328125, 101.05976104736328, 102.09143829345703, 103.07549285888672, 105.06996154785156, 106.08634948730469, 106.9984359741211, 107.04918670654297, 107.08558654785156, 108.92356872558594, 108.97772979736328, 109.06480407714844, 109.10125732421875, 110.10460662841797, 110.93915557861328, 111.0440673828125, 111.08047485351562, 111.11682891845703, 112.9349136352539, 112.9725112915039, 113.05962371826172, 115.07532501220703, 116.05290222167969, 116.07059478759766, 116.98606872558594, 117.05464935302734, 117.06993865966797, 118.04988098144531, 119.04924774169922, 119.08563232421875, 119.95111846923828, 120.05255126953125, 120.08892059326172, 121.06487274169922, 121.10125732421875, 122.93915557861328, 122.99331665039062, 123.08045959472656, 123.11686706542969, 123.94706726074219, 124.93499755859375, 124.954833984375, 124.97259521484375, 124.98912048339844, 125.05973815917969, 125.09614562988281, 125.94278717041016, 128.96385192871094, 129.01821899414062, 129.0544891357422, 130.97952270507812, 131.0491485595703, 131.07037353515625, 131.0855712890625, 132.95834350585938, 133.02842712402344, 133.06471252441406, 133.08595275878906, 133.10121154785156, 134.97869873046875, 134.99649047851562, 135.0438995361328, 135.0804901123047, 135.11683654785156, 137.05972290039062, 137.09608459472656, 137.13270568847656, 138.06300354003906, 138.9705352783203, 138.98822021484375, 139.0753936767578, 139.11183166503906, 140.0165252685547, 140.89547729492188, 140.94972229003906, 141.9034881591797, 143.08563232421875, 143.89913940429688, 143.99534606933594, 145.00323486328125, 145.1012420654297, 146.97438049316406, 146.9988555908203, 147.0440216064453, 147.0805206298828, 147.1168212890625, 148.04737854003906, 148.99029541015625, 149.0056915283203, 149.05975341796875, 149.09603881835938, 149.1326141357422, 149.95411682128906, 150.95111083984375, 150.96884155273438, 151.03897094726562, 151.07537841796875, 151.11181640625, 152.95152282714844, 152.9893035888672, 153.0545654296875, 153.9923553466797, 154.94691467285156, 156.9268798828125, 156.9442596435547, 157.01319885253906, 157.10150146484375, 158.94512939453125, 158.95352172851562, 158.95977783203125, 158.9743194580078, 158.9824676513672, 159.11672973632812, 160.95169067382812, 160.9593963623047, 160.99009704589844, 161.05963134765625, 161.0960235595703, 161.1324005126953, 163.07530212402344, 163.1116943359375, 163.148193359375, 163.9770965576172, 165.05470275878906, 165.09100341796875, 165.12741088867188, 166.96707153320312, 167.07032775878906, 168.96231079101562, 169.96376037597656, 170.94375610351562, 170.9604949951172, 171.1380615234375, 171.9613494873047, 172.11520385742188, 172.95904541015625, 172.9901580810547, 173.0962371826172, 173.1325225830078, 173.96034240722656, 174.9549560546875, 175.0753173828125, 175.09683227539062, 175.1116943359375, 175.14825439453125, 176.00050354003906, 176.95530700683594, 176.98936462402344, 177.05477905273438, 177.16400146484375, 177.99267578125, 178.96426391601562, 179.0703582763672, 179.95379638671875, 179.99554443359375, 180.07313537597656, 181.08595275878906, 185.05966186523438, 185.0963134765625, 185.96156311035156, 186.9011688232422, 186.96234130859375, 187.1118927001953, 187.148193359375, 187.9593048095703, 187.968017578125, 187.97674560546875, 188.0329132080078, 189.09107971191406, 189.12754821777344, 189.1640625, 190.9852294921875, 191.00045776367188, 191.07009887695312, 191.8809356689453, 191.92308044433594, 191.97161865234375, 192.9209442138672, 192.96176147460938, 192.97190856933594, 192.97987365722656, 193.01600646972656, 193.0860595703125, 193.96389770507812, 194.9573516845703, 195, 195.06509399414062, 197.08084106445312, 198.87908935546875, 202.01617431640625, 203.10707092285156, 204.88916015625, 205.98785400390625, 206.97775268554688, 206.9887237548828, 207.0543670654297, 207.87579345703125, 207.98504638671875, 208.88369750976562, 208.97659301757812, 209.01077270507812, 209.08119201660156, 209.8914337158203, 209.9822235107422, 210.8985137939453, 210.97235107421875, 211.0752410888672, 211.97447204589844, 212.23745727539062, 212.96975708007812, 213.01058959960938, 213.09124755859375, 214.6881561279297, 214.69764709472656, 214.93540954589844, 215.00848388671875, 216.88922119140625, 217.086181640625, 217.15869140625, 218.01129150390625, 218.86839294433594, 218.94491577148438, 220.02682495117188, 220.8889923095703, 222.89895629882812, 224.87875366210938, 225.8864288330078, 226.89439392089844, 228.8892059326172, 229.02432250976562, 229.8892364501953, 230.88856506347656, 230.96630859375, 231.10171508789062, 232.1095733642578, 232.88360595703125, 232.90423583984375, 232.9462127685547, 232.96031188964844, 233.06979370117188, 233.94822692871094, 234.8993682861328, 234.94168090820312, 235.8919219970703, 236.87872314453125, 236.8902587890625, 237.99612426757812, 239.00868225097656, 239.07025146484375, 240.26870727539062, 240.90943908691406, 241.08590698242188, 242.89007568359375, 242.90536499023438, 243.1016082763672, 244.88421630859375, 245.08099365234375, 245.11720275878906, 245.88436889648438, 246.12481689453125, 246.8834686279297, 246.90061950683594, 248.87850952148438, 248.90029907226562, 248.91526794433594, 249.1122589111328, 249.9679718017578, 249.9762420654297, 250.89405822753906, 250.956787109375, 251.08010864257812, 251.8926239013672, 251.9609375, 251.97470092773438, 252.8897705078125, 252.91323852539062, 252.9521942138672, 252.9775390625, 253.02394104003906, 253.9024658203125, 254.89028930664062, 254.9774627685547, 255.8979034423828, 256.90325927734375, 256.9898681640625, 257.0186462402344, 257.2476806640625, 258.8993835449219, 259.0630798339844, 259.90020751953125, 260.091796875, 261.0693664550781, 261.1236267089844, 262.89471435546875, 263.8948669433594, 263.91290283203125, 264.8939514160156, 264.90948486328125, 265.9780578613281, 266.88909912109375, 266.9920654296875, 267.0652770996094, 267.9871826171875, 268.2635192871094, 268.9054870605469, 268.9893493652344, 269.0809326171875, 269.2668151855469, 269.9035339355469, 269.9868469238281, 270.24273681640625, 270.2796325683594, 270.9000549316406, 270.9245300292969, 271.0347900390625, 271.0963439941406, 271.20556640625, 271.8999938964844, 271.99102783203125, 272.90087890625, 272.9370422363281, 272.9881286621094, 273.0760192871094, 274.8947448730469, 274.9146728515625, 275.00079345703125, 275.8113098144531, 275.9008483886719, 275.9154052734375, 276.9097900390625, 277.9012756347656, 278.9006042480469, 279.8977355957031, 280.81341552734375, 281.821044921875, 281.9231872558594, 282.91973876953125, 283.820556640625, 283.9884948730469, 284.99212646484375, 285.8156433105469, 285.83502197265625, 285.984130859375, 286.0028991699219, 286.3102111816406, 286.8946533203125, 287.83148193359375, 287.8950500488281, 288.8832702636719, 288.91119384765625, 288.9800720214844, 290.9113464355469, 290.92608642578125, 290.94757080078125, 291.08642578125, 292.90631103515625, 293.0111999511719, 294.0130615234375, 294.8288879394531, 294.95733642578125, 295.91265869140625, 296.8081970214844, 297.0462341308594, 297.8164367675781, 298.0464782714844, 299.09112548828125, 300.8399963378906, 300.9097900390625, 302.8343505859375, 304.00372314453125, 305.821533203125, 305.90606689453125, 306.8294982910156, 306.893798828125, 308.828369140625, 308.88995361328125, 308.9365539550781, 308.9581604003906, 309.81658935546875, 309.83551025390625, 309.9371032714844, 310.8247985839844, 310.8436584472656, 310.91510009765625, 310.935546875, 311.8426818847656, 312.3260803222656, 312.839111328125, 313.2737121582031, 313.3291931152344, 316.92645263671875, 317.8414611816406, 318.9205627441406, 322.8246154785156, 322.95233154296875, 323.8321533203125, 323.9528503417969, 324.83990478515625, 325.8308410644531, 326.8187255859375, 326.83868408203125, 327.82586669921875, 328.01446533203125, 328.8340148925781, 329.1929016113281, 329.287109375, 329.32403564453125, 330.17327880859375, 330.1961669921875, 330.33685302734375, 330.84967041015625, 331.0371398925781, 331.0809631347656, 331.11688232421875, 331.2093505859375, 331.3401184082031, 332.1231994628906, 332.21307373046875, 332.2582702636719, 332.3317565917969, 333.1148681640625, 333.1698913574219, 333.3348083496094, 334.8441162109375, 335.8453674316406, 336.8392028808594, 336.9312744140625, 338.8190612792969, 338.91064453125, 339.8223876953125, 340.9629821777344, 341.8418884277344, 342.8323059082031, 342.8518371582031, 344.8290710449219, 345.8370361328125, 347.974365234375, 351.9483642578125, 352.83392333984375, 352.947265625, 354.8500671386719 ]
[ 0.006822629831731319, 0.0048604197800159454, 0.01923610083758831, 0.009869599714875221, 1, 0.028715919703245163, 0.04501489922404289, 0.005016880109906197, 0.002705710008740425, 0.07636076956987381, 0.001655580010265112, 0.004196280147880316, 0.003522289916872978, 0.006292339880019426, 0.005431389901787043, 0.01038501039147377, 0.008805549703538418, 0.0015322499675676227, 0.02877647988498211, 0.0021051899529993534, 0.035466089844703674, 0.007512209936976433, 0.03196470066905022, 0.07564360648393631, 0.002265250077471137, 0.002189100021496415, 0.001072449958883226, 0.0008701899787411094, 0.005600280128419399, 0.0012935800477862358, 0.006480140145868063, 0.3550991415977478, 0.008977740071713924, 0.0016774199903011322, 0.0076583498157560825, 0.002001590095460415, 0.019629420712590218, 0.05170043185353279, 0.0016999900108203292, 0.005590800195932388, 0.03926321119070053, 0.0018766899593174458, 0.002708459971472621, 0.10751142352819443, 0.04327132925391197, 0.004074320197105408, 0.0014166999608278275, 0.06986521929502487, 0.0016810300294309855, 0.02870861068367958, 0.04067495837807655, 0.05730319023132324, 0.0012867499608546495, 0.002218520035967231, 0.07808303087949753, 0.013866310007870197, 0.01717744953930378, 0.001661570044234395, 0.0047262501902878284, 0.0012922999449074268, 0.06258182972669601, 0.0012448800262063742, 0.0022282900754362345, 0.0027301099617034197, 0.00836384017020464, 0.021778469905257225, 0.011010189540684223, 0.008311639539897442, 0.003249240107834339, 0.012322439812123775, 0.0008790799765847623, 0.020126400515437126, 0.008790380321443081, 0.00546131981536746, 0.0016918099718168378, 0.008837570436298847, 0.026321889832615852, 0.0015208900440484285, 0.0031909900717437267, 0.017010260373353958, 0.002426429884508252, 0.0016888900427147746, 0.004729310050606728, 0.03539533168077469, 0.0014261699980124831, 0.023579740896821022, 0.0043996102176606655, 0.0063163298182189465, 0.004460799973458052, 0.003526020096614957, 0.0017807000549510121, 0.0013628900051116943, 0.0008570500067435205, 0.008547579869627953, 0.004492910113185644, 0.014055079780519009, 0.003629290033131838, 0.002073769923299551, 0.006364210043102503, 0.03336479887366295, 0.13991650938987732, 0.0011523800203576684, 0.0016445600194856524, 0.0018461899599060416, 0.009285690262913704, 0.020403850823640823, 0.03584729880094528, 0.0036628900561481714, 0.004169969819486141, 0.016219859942793846, 0.046651098877191544, 0.003243529936298728, 0.003012570086866617, 0.002856120001524687, 0.0008587099728174508, 0.002635519951581955, 0.005253490060567856, 0.0032111399341374636, 0.003524539992213249, 0.010166970081627369, 0.0009798300452530384, 0.006173660047352314, 0.007381429895758629, 0.004352710209786892, 0.005168579984456301, 0.0071009499952197075, 0.0018915300024673343, 0.0018503499450162053, 0.012235869653522968, 0.010280880145728588, 0.014201940037310123, 0.014493869617581367, 0.003466909984126687, 0.0031834400724619627, 0.01524868980050087, 0.09390231966972351, 0.0029668700881302357, 0.0031508998945355415, 0.006818599998950958, 0.000941979989875108, 0.0098947798833251, 0.0012323199771344662, 0.005070290062576532, 0.003475649980828166, 0.004387860186398029, 0.00615112017840147, 0.030428290367126465, 0.0010217600502073765, 0.002155679976567626, 0.001996970036998391, 0.0042492700740695, 0.0062539298087358475, 0.029278960078954697, 0.001687280018813908, 0.32174545526504517, 0.0017940299585461617, 0.00819266028702259, 0.0336158387362957, 0.0011312300339341164, 0.0013569999719038606, 0.014701399952173233, 0.004405340179800987, 0.006112180184572935, 0.003189350012689829, 0.005459909792989492, 0.012442580424249172, 0.012877760455012321, 0.019381200894713402, 0.002017789985984564, 0.029504500329494476, 0.02183471992611885, 0.021838249638676643, 0.0025111199356615543, 0.042078759521245956, 0.012480120174586773, 0.00781434029340744, 0.001134480000473559, 0.0009529499802738428, 0.005066459998488426, 0.024335550144314766, 0.0009441900183446705, 0.002327709924429655, 0.0010129499714821577, 0.005035439971834421, 0.010990469716489315, 0.001929620048031211, 0.01306064985692501, 0.011451399885118008, 0.002793970052152872, 0.004919489845633507, 0.006646969821304083, 0.0022691399790346622, 0.0034066999796777964, 0.0020884498953819275, 0.013318190351128578, 0.0015066700289025903, 0.0015237899497151375, 0.0034473200794309378, 0.009592009708285332, 0.007235830184072256, 0.001226549968123436, 0.0010444199433550239, 0.029958199709653854, 0.003514339914545417, 0.010515729896724224, 0.0017176399705931544, 0.029292810708284378, 0.0010381200117990375, 0.0017035199562087655, 0.001645039999857545, 0.0053514097817242146, 0.0017499900422990322, 0.0014810600550845265, 0.0012855799868702888, 0.0008569500059820712, 0.0011464799754321575, 0.0017916300566866994, 0.0009153499850071967, 0.038455020636320114, 0.010817309841513634, 0.0009420299902558327, 0.0027550701051950455, 0.0010366799542680383, 0.19958381354808807, 0.001650579972192645, 0.0017777399625629187, 0.021740229800343513, 0.0018390900222584605, 0.0009575100266374648, 0.0016209000023081899, 0.017471160739660263, 0.0015585599467158318, 0.00686192000284791, 0.0038097600918263197, 0.0024105499032884836, 0.012625300325453281, 0.0009151399717666209, 0.002153649926185608, 0.00130793999414891, 0.0012436399701982737, 0.0011047800071537495, 0.002515750005841255, 0.0022080200724303722, 0.0041801901534199715, 0.0009241399820894003, 0.001060119946487248, 0.00156739994417876, 0.05951781943440437, 0.004108409862965345, 0.1360587626695633, 0.0018589900573715568, 0.001036809990182519, 0.0010664700530469418, 0.00464433990418911, 0.005023980047553778, 0.0031586000695824623, 0.09434445202350616, 0.0039031701162457466, 0.0028335300739854574, 0.0008980300044640899, 0.0011631400557234883, 0.0015966900391504169, 0.0010322999441996217, 0.02513507939875126, 0.006430270150303841, 0.0077302101999521255, 0.001540199969895184, 0.001436469960026443, 0.016568200662732124, 0.004238449968397617, 0.0011347000254318118, 0.0015301499515771866, 0.0009381599957123399, 0.005296560004353523, 0.016966719180345535, 0.0009048000210896134, 0.09422393888235092, 0.003785539884120226, 0.0038201999850571156, 0.017890669405460358, 0.0016886600060388446, 0.009383710101246834, 0.0020120099652558565, 0.0029480899684131145, 0.003570619970560074, 0.01167592965066433, 0.0013319000136107206, 0.0010498400079086423, 0.01170314010232687, 0.003331870073452592, 0.0010375200072303414, 0.008297350257635117, 0.001094509963877499, 0.0019569499418139458, 0.00543285021558404, 0.004334200173616409, 0.0018465400207787752, 0.00310304993763566, 0.001295240013860166, 0.04007929936051369, 0.010503009893000126, 0.007668570149689913, 0.001790849957615137, 0.0010372899705544114, 0.009471390396356583, 0.005391969811171293, 0.002388919936493039, 0.004679520148783922, 0.18074986338615417, 0.010867600329220295, 0.005396089982241392, 0.0021175199653953314, 0.04114583879709244, 0.017558379098773003, 0.001642729970626533, 0.0019169700099155307, 0.0009950599633157253, 0.000985180027782917, 0.019672509282827377, 0.00245536002330482, 0.05245992913842201, 0.00962155032902956, 0.0015303699765354395, 0.0023025500122457743, 0.0015199000481516123, 0.0017108999891206622, 0.002476559951901436, 0.004481690004467964, 0.0040062000043690205, 0.004988629836589098, 0.0008907499723136425, 0.0017306800000369549, 0.0020255499985069036, 0.009607870131731033, 0.002489130012691021, 0.001184790045954287, 0.001665969961322844, 0.002006290014833212, 0.001483469968661666, 0.018389370292425156, 0.11524943262338638, 0.004704180173575878, 0.0027314398903399706, 0.0036886499729007483, 0.07833228260278702, 0.007897630333900452, 0.009177080355584621, 0.010637929663062096, 0.005394670180976391, 0.004444430116564035, 0.00657270010560751, 0.012687340378761292, 0.0037086301017552614, 0.0016971100121736526, 0.004227949772030115, 0.003128889948129654, 0.0008672199910506606, 0.0015397400129586458, 0.03022873029112816, 0.0015175900189206004, 0.0012064300244674087, 0.012666120193898678, 0.0021666400134563446, 0.0017109100008383393, 0.007285249885171652, 0.014859809540212154, 0.001567490049637854, 0.00392707996070385, 0.01639086939394474, 0.0014757199678570032, 0.007645789999514818, 0.0021007200703024864, 0.001107139978557825, 0.02539042942225933, 0.06046433001756668, 0.0012263900134712458, 0.005012849811464548, 0.0010847500525414944, 0.014492680318653584, 0.005733440164476633, 0.012281220406293869, 0.006481620017439127, 0.011814650148153305, 0.023812590166926384, 0.004996920004487038, 0.00872517004609108, 0.005070209968835115, 0.002291529905050993, 0.0037560700438916683, 0.004756870213896036, 0.03374791890382767, 0.0014899399830028415, 0.0037484499625861645, 0.0009867900516837835, 0.005137039814144373, 0.026259059086441994, 0.0029897799249738455, 0.0023330498952418566, 0.0020492500625550747, 0.001723740017041564, 0.16903740167617798, 0.002902969950810075, 0.0013519099447876215, 0.0009157200111076236, 0.006278370041400194, 0.0025262299459427595, 0.0011504499707370996, 0.012135280296206474, 0.0029949198942631483, 0.01988774910569191, 0.0023190700449049473, 0.004205530043691397, 0.0016494799638167024, 0.009055390022695065, 0.0010676300153136253, 0.0008988900226540864, 0.0015100300079211593, 0.0015821099514141679, 0.008216490037739277, 0.001490360009483993, 0.004195540212094784, 0.0043866802006959915, 0.001589969964697957, 0.0027626799419522285, 0.01041083037853241, 0.0022175901103764772, 0.0008677400182932615, 0.020394619554281235, 0.0018550000386312604, 0.0026791400741785765, 0.0010655700461938977, 0.0013270899653434753, 0.011354099959135056, 0.0017342199571430683, 0.016724739223718643, 0.000995710026472807, 0.0038251199293881655, 0.0009638299816288054, 0.005516340024769306, 0.0008888600277714431, 0.0012760000536218286, 0.0010050899581983685, 0.0019309399649500847, 0.00849218014627695, 0.006039449945092201, 0.0016026300145313144, 0.001235289964824915, 0.00480171013623476, 0.00206729001365602, 0.0030300200451165438, 0.00090843002544716, 0.009663010016083717, 0.0012408000184223056, 0.018250519409775734, 0.0013650599867105484, 0.001363620045594871, 0.0018813799833878875, 0.02811264991760254, 0.055595431476831436, 0.004876229912042618, 0.005168240051716566, 0.002205610042437911, 0.0034346398897469044, 0.01822975091636181, 0.00444622989743948, 0.006828030105680227, 0.0157009307295084, 0.0013600699603557587, 0.0057060797698795795, 0.023401159793138504, 0.004934490192681551, 0.020198779180645943, 0.037794191390275955, 0.0011419999646022916, 0.009311639703810215, 0.0008914900245144963, 0.006953299976885319, 0.0032916399650275707, 0.001342989969998598, 0.043964020907878876, 0.43221375346183777, 0.0012663400266319513, 0.002463950077071786, 0.001420109998434782, 0.007110769860446453, 0.03437121957540512, 0.09676319360733032, 0.0017249699449166656, 0.0024336299393326044, 0.0018424800364300609, 0.10526876151561737, 0.0024432700593024492, 0.09166835248470306, 0.004488729871809483, 0.004563719965517521, 0.002121919998899102, 0.022564120590686798, 0.0024906599428504705, 0.014828859828412533, 0.0010624900460243225, 0.0010258900001645088, 0.0011137600522488356, 0.00201386003755033, 0.011407829821109772, 0.0027367998845875263, 0.0268014594912529, 0.0013978099450469017, 0.004930850118398666, 0.0059899999760091305, 0.002293699886649847, 0.0008681499748490751, 0.003977609798312187 ]
null
ESI-QFT
false
C=CC(OC(C)=O)c1ccc(OC(=O)C(C)C)c(OC)c1
[M+K]+
null
513.321045
1
[ 41.00218963623047, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.04914093017578, 61.064788818359375, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.08553314208984, 73.06478881835938, 73.10118103027344, 75.08043670654297, 79.05422973632812, 81.06987762451172, 83.04914093017578, 83.08553314208984, 85.06478881835938, 87.08043670654297, 89.0960922241211, 93.06987762451172, 95.01275634765625, 95.04914093017578, 95.08553314208984, 97.10118103027344, 107.04914093017578, 109.02841186523438, 109.06478881835938, 109.10118103027344, 111.04405975341797, 111.08043670654297, 113.05970764160156, 115.07536315917969, 117.09101104736328, 119.04914093017578, 121.02841186523438, 121.06478881835938, 123.04405975341797, 125.05970764160156, 125.0960922241211, 135.0440673828125, 135.11683654785156, 137.0233154296875, 137.05970764160156, 137.13247680664062, 139.03897094726562, 139.0753631591797, 141.05462646484375, 143.0702667236328, 145.02841186523438, 145.08592224121094, 147.0440673828125, 147.11683654785156, 149.05970764160156, 149.13247680664062, 151.03897094726562, 151.0753631591797, 151.14813232421875, 153.05462646484375, 155.0702667236328, 157.08592224121094, 159.0440673828125, 159.1015625, 161.0233154296875, 161.05970764160156, 161.13247680664062, 163.03897094726562, 163.0753631591797, 163.14813232421875, 165.05462646484375, 165.09100341796875, 165.1637725830078, 167.0702667236328, 167.17942810058594, 169.08592224121094, 173.05970764160156, 175.0753631591797, 177.05462646484375, 177.09100341796875, 179.0702667236328, 179.10665893554688, 181.08592224121094, 181.122314453125, 181.19508361816406, 187.03897094726562, 187.0753631591797, 189.05462646484375, 189.09100341796875, 191.0702667236328, 191.10665893554688, 193.08592224121094, 193.122314453125, 195.1015625, 195.13795471191406, 197.11721801757812, 199.13287353515625, 201.09100341796875, 201.1485137939453, 203.0702667236328, 203.10665893554688, 205.08592224121094, 205.122314453125, 207.1015625, 207.13795471191406, 209.11721801757812, 211.13287353515625, 213.05462646484375, 215.0702667236328, 215.10665893554688, 217.08592224121094, 217.122314453125, 219.1015625, 219.13795471191406, 221.11721801757812, 221.1536102294922, 223.13287353515625, 225.1485137939453, 227.0702667236328, 227.16416931152344, 229.08592224121094, 229.122314453125, 231.1015625, 231.13795471191406, 233.11721801757812, 235.13287353515625, 237.1485137939453, 239.16416931152344, 241.122314453125, 241.17982482910156, 243.13795471191406, 243.19546508789062, 245.11721801757812, 245.1536102294922, 245.21112060546875, 247.13287353515625, 249.1485137939453, 251.16416931152344, 255.13795471191406, 257.1535949707031, 259.16925048828125, 261.1485290527344, 263.1641845703125, 271.16925048828125, 273.1485290527344, 273.1849060058594, 275.1641845703125, 275.2005615234375, 277.1798095703125, 277.2162170410156, 279.1954650878906, 283.13287353515625, 285.1485290527344, 285.1849060058594, 287.1641845703125, 287.2005615234375, 289.1798095703125, 289.2162170410156, 291.1954650878906, 293.21112060546875, 295.2267761230469, 297.1485290527344, 297.1849060058594, 297.242431640625, 299.1641845703125, 299.2005615234375, 301.1798095703125, 301.2162170410156, 303.1954650878906, 303.23187255859375, 305.21112060546875, 307.2267761230469, 311.1641845703125, 311.2005615234375, 313.1798095703125, 313.2162170410156, 315.1954650878906, 315.23187255859375, 317.21112060546875, 317.24749755859375, 319.2267761230469, 325.2162170410156, 327.1954650878906, 327.23187255859375, 329.21112060546875, 329.24749755859375, 331.2267761230469, 331.2631530761719, 333.242431640625, 339.1954650878906, 339.23187255859375, 341.21112060546875, 341.24749755859375, 343.2267761230469, 343.2631530761719, 345.242431640625, 347.258056640625, 349.2737121582031, 353.24749755859375, 355.2267761230469, 355.2631530761719, 357.242431640625, 357.27880859375, 359.258056640625, 359.2944641113281, 361.2737121582031, 369.242431640625, 371.258056640625, 373.2737121582031, 375.28936767578125, 377.3050231933594, 381.2060546875, 381.242431640625, 383.2216796875, 383.258056640625, 385.2373352050781, 385.2737121582031, 387.25299072265625, 389.2686462402344, 397.2373352050781, 399.25299072265625, 401.2686462402344, 403.2843017578125, 407.2216796875, 409.2373352050781, 411.25299072265625, 413.23223876953125, 421.2373352050781, 423.21661376953125, 425.23223876953125, 425.2686462402344, 427.2478942871094, 427.2843017578125, 429.2635498046875, 437.23223876953125, 437.2686462402344, 439.2478942871094, 451.2843017578125, 453.2635498046875, 453.2999267578125, 455.2792053222656, 465.2999267578125, 467.2792053222656, 467.3155822753906, 469.29486083984375, 471.31048583984375, 477.2999267578125, 479.2792053222656, 481.29486083984375, 483.31048583984375, 485.3261413574219, 493.29486083984375, 495.31048583984375, 497.2897644042969, 511.305419921875, 513.321044921875 ]
[ 0.0355834886431694, 0.06898941099643707, 0.09804018586874008, 0.09512025862932205, 0.0370681993663311, 0.0817084014415741, 0.04295753687620163, 0.03271305561065674, 0.03776106238365173, 0.01979609951376915, 0.004503612872213125, 0.023953281342983246, 0.0695338025689125, 0.31069979071617126, 0.10452340543270111, 0.001880629570223391, 0.010689893737435341, 0.001583687961101532, 0.024151241406798363, 0.045382559299468994, 0.041868750005960464, 0.15841829776763916, 0.0028704344294965267, 0.026427794247865677, 0.003068395424634218, 0.02637830376625061, 0.1297634392976761, 0.058002572506666183, 0.2368108481168747, 0.08136197179555893, 0.017519548535346985, 0.010640404187142849, 0.012817975133657455, 0.007522518280893564, 0.13629615306854248, 0.020736414939165115, 0.009848560206592083, 0.04691675677895546, 0.04894585907459259, 0.027318617329001427, 0.08443036675453186, 0.024547163397073746, 0.0028704344294965267, 0.00791843980550766, 0.017222607508301735, 0.19786201417446136, 0.10442443192005157, 0.6571810245513916, 0.06196179240942001, 0.1149163618683815, 0.17618529498577118, 0.016529744490981102, 0.0409284383058548, 0.015490448102355003, 0.05745818093419075, 0.010640404187142849, 0.019152726978063583, 0.03563297912478447, 0.05379590392112732, 0.1528753787279129, 0.0412253774702549, 0.05617143586277962, 0.21152132749557495, 0.0787389874458313, 0.0012867464683949947, 0.023507868871092796, 0.024002771824598312, 0.01643076352775097, 0.03434623405337334, 0.06052657589316368, 0.02959517017006874, 0.09645649790763855, 0.040334552526474, 0.08284667879343033, 0.05146985873579979, 0.04468969628214836, 0.07537364959716797, 0.048450954258441925, 0.03489062562584877, 0.02009304240345955, 0.025833910331130028, 0.05409284308552742, 0.05013362318277359, 0.038602396845817566, 0.06874195486307144, 0.007275066804140806, 0.08383648097515106, 0.008462833240628242, 0.0723547488451004, 0.021082846447825432, 0.0008413342293351889, 0.018558843061327934, 0.005691378843039274, 0.06537662446498871, 0.026625754311680794, 0.10318717360496521, 0.012471542693674564, 0.06433732807636261, 0.0026229831855744123, 0.03048599511384964, 0.011679698713123798, 0.03444521501660347, 0.011085815727710724, 0.038206472992897034, 0.06319905072450638, 0.13634563982486725, 0.02212214283645153, 0.09670394659042358, 0.02420073188841343, 0.07255271077156067, 0.0007423537317663431, 0.005245966371148825, 0.02182519994676113, 0.015886370092630386, 0.0772542804479599, 0.054587747901678085, 0.06468375772237778, 0.04058200493454933, 0.06686133146286011, 0.03296050801873207, 0.016084332019090652, 0.015490448102355003, 0.003464317414909601, 0.010293971747159958, 0.2293873131275177, 0.05290507897734642, 0.06156587228178978, 0.01920221745967865, 0.03360388055443764, 0.018212411552667618, 0.01479758508503437, 0.015886370092630386, 0.008858755230903625, 0.009551618248224258, 0.03004058264195919, 0.008561813272535801, 0.01702464558184147, 0.03939424082636833, 0.009650599211454391, 0.0400376133620739, 0.058843906968832016, 0.010986835695803165, 0.012669503688812256, 0.04607542231678963, 0.10338513553142548, 0.023656340315937996, 0.04073047637939453, 0.1278333216905594, 0.15262793004512787, 0.12758587300777435, 0.057408690452575684, 0.0044046323746442795, 0.06364446133375168, 0.0009898049756884575, 0.02741759829223156, 0.012372562661767006, 0.06146689131855965, 0.29486292600631714, 0.024695634841918945, 0.2886766195297241, 0.04944076016545296, 0.0812629908323288, 0.0187568049877882, 0.038453925400972366, 0.0397406704723835, 0.06057606637477875, 0.2059784233570099, 0.019004255533218384, 0.11516381055116653, 0.0821538120508194, 0.19029001891613007, 0.21671780943870544, 0.27288922667503357, 0.1276848465204239, 0.03771157190203667, 0.04746114835143089, 0.08368801325559616, 0.13946352899074554, 0.074433334171772, 0.004454122390598059, 0.12367613613605499, 0.011531228199601173, 0.10640403628349304, 0.05364743247628212, 0.031030386686325073, 0.033059488981962204, 0.06329803168773651, 0.0059883203357458115, 0.09304167330265045, 0.009205186739563942, 0.022072652354836464, 0.0014847074635326862, 0.0401860848069191, 0.04488765820860863, 0.04473918676376343, 0.12006334960460663, 0.010640404187142849, 0.054736215621232986, 0.08190636336803436, 0.014748094603419304, 0.022468574345111847, 0.014995546080172062, 0.0803721696138382, 0.05730970948934555, 0.02152825891971588, 0.1580718606710434, 0.08834009617567062, 0.021478768438100815, 0.05260813608765602, 0.030683955177664757, 0.006285261828452349, 0.017668019980192184, 0.07463129609823227, 0.01979609951376915, 0.0029694149270653725, 0.029248738661408424, 0.0839354619383812, 0.05236068367958069, 0.008957735262811184, 0.13495990633964539, 0.13481144607067108, 0.09299217909574509, 0.010244482196867466, 0.04132435843348503, 0.083341583609581, 0.021033355966210365, 0.03296050801873207, 0.06052657589316368, 0.18900325894355774, 0.11125408113002777, 0.03211917355656624, 0.3337622582912445, 0.009551618248224258, 0.13822627067565918, 0.04295753687620163, 0.053696922957897186, 0.042759574949741364, 0.12224091589450836, 0.028902307152748108, 0.1602989137172699, 1, 0.049935661256313324, 0.18781550228595734, 0.04028506204485893, 0.23745422065258026, 0.00791843980550766, 0.07883796840906143, 0.21963773667812347, 0.055330101400613785, 0.12996140122413635, 0.601751983165741, 0.02578441984951496, 0.028258932754397392, 0.11234287172555923, 0.27382954955101013, 0.12451747059822083, 0.8392061591148376, 0.029199248179793358, 0.013807780109345913, 0.5906661152839661 ]
10-20-40
cfm-predict 4
true
CC(C)(O)CCc1c(O)cc(CCCCCCCC=CCCCCC(=O)c2cc(O)cc(O)c2)cc1O
[M+H]+
Catechols with side chains
300.124146
-1
[ 39.02402114868164, 43.01893997192383, 44.998199462890625, 49.00836944580078, 53.039669036865234, 55.01893997192383, 57.03459167480469, 67.0189437866211, 68.99819946289062, 71.01384735107422, 71.05023956298828, 73.06588745117188, 85.02950286865234, 97.02950286865234, 104.05056762695312, 115.04006958007812, 127.04006958007812, 129.05572509765625, 132.0454864501953, 134.06114196777344, 136.07679748535156, 148.07679748535156, 150.09243774414062, 165.05572509765625, 170.06114196777344, 172.07679748535156, 174.09243774414062, 184.07679748535156, 186.05604553222656, 186.09243774414062, 200.0717010498047, 214.05096435546875, 214.0873565673828, 216.06661987304688, 226.0873565673828, 228.06661987304688, 228.10299682617188, 230.082275390625, 232.09791564941406, 240.10299682617188, 242.082275390625, 242.11865234375, 244.09791564941406, 246.1135711669922, 252.10299682617188, 254.082275390625, 254.11865234375, 256.0979309082031, 256.1343078613281, 258.0771789550781, 266.082275390625, 268.0979309082031, 270.0771789550781, 270.1135559082031, 272.09283447265625, 272.12921142578125, 274.1084899902344, 282.0771789550781, 282.1135559082031, 284.09283447265625, 296.09283447265625, 298.1084899902344, 300.1241149902344 ]
[ 0.0027380893006920815, 0.0005974012892693281, 0.012097376398742199, 0.0010454523144289851, 0.0022900383919477463, 0.0008463184931315482, 0.0005476178484968841, 0.0005974012892693281, 0.006073580123484135, 0.006123363506048918, 0.0008463184931315482, 0.0015432867221534252, 0.004629860166460276, 0.010255388915538788, 0.0036839747335761786, 0.00004978344077244401, 0.0038333251141011715, 0.0025389555376023054, 0.0028874396812170744, 0.02190471440553665, 0.0023896051570773125, 0.006372280418872833, 0.00034848408540710807, 0.004430726170539856, 0.018419872969388962, 0.01488524954766035, 0.0016428536036983132, 0.016577886417508125, 0.004978344310075045, 0.004779210314154625, 0.005077911075204611, 0.004629860166460276, 0.005675312597304583, 0.006023796275258064, 0.005874446127563715, 0.0185692235827446, 0.023099517449736595, 0.025439338758587837, 0.0004978344077244401, 0.011599541641771793, 0.006173146888613701, 0.0030367900617420673, 0.023298650979995728, 0.0013939363416284323, 0.004679643549025059, 0.046597301959991455, 0.0019913376308977604, 0.19286105036735535, 0.0010952356969937682, 0.0038333251141011715, 0.022302981466054916, 0.08632449060678482, 0.017473988234996796, 0.14457111060619354, 0.005028127692639828, 0.05431373417377472, 0.0017424204852432013, 0.07766216993331909, 0.03101508505642414, 0.06003883108496666, 0.059192512184381485, 0.623935878276825, 1 ]
10-20-40
cfm-predict 4
true
COc1c2c(cc3c1OCO3)C13C=CC(O)CC1N(CC3)C2
[M-H]-
Amarylidaceae alkaloids
382.081604
1
[ 141.0771026611328, 167.05650329589844, 199.0059051513672, 350.0548095703125, 382.0816955566406 ]
[ 0.03803803771734238, 1, 0.041041042655706406, 0.026026025414466858, 0.3853853940963745 ]
15 % (nominal)
LC-ESI-ITFT
false
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1
[M+H]+
null
165.077087
1
[ 30.033830642700195, 40.01818084716797, 42.03382873535156, 44.04948043823242, 52.01818084716797, 53.01342010498047, 54.03382873535156, 55.02907180786133, 56.01308822631836, 56.04948043823242, 57.04471969604492, 58.02873992919922, 58.065128326416016, 59.06037139892578, 65.9974365234375, 67.02906799316406, 68.01309204101562, 69.04472351074219, 70.02873992919922, 71.06037139892578, 72.04438781738281, 79.02906799316406, 80.01309204101562, 80.02432250976562, 81.04472351074219, 82.02873992919922, 82.03997039794922, 83.02398681640625, 83.06037139892578, 85.03964233398438, 85.07601928710938, 87.05529022216797, 93.00833892822266, 94.03997039794922, 95.02398681640625, 95.06037139892578, 96.04438781738281, 96.05561828613281, 97.03964233398438, 106.03997039794922, 107.02398681640625, 108.01924133300781, 108.05561828613281, 109.03964233398438, 110.07127380371094, 111.05529022216797, 113.07093811035156, 121.05087280273438, 122.0348892211914, 124.050537109375, 135.06651306152344, 136.050537109375, 137.08216857910156, 138.06619262695312, 149.04579162597656, 163.0614471435547, 165.07708740234375 ]
[ 0.003975155297666788, 0.04034782573580742, 0.1011677011847496, 0.013515528291463852, 0.11999999731779099, 0.013118012808263302, 0.10549068450927734, 0.028422359377145767, 0.0034782609436661005, 0.008894409984350204, 0.08894409984350204, 0.017838509753346443, 0.006409937981516123, 0.009888199158012867, 0.00462111784145236, 0.016596272587776184, 0.008546584285795689, 0.059577640146017075, 0.002583850873634219, 0.0001490683207521215, 0.021118013188242912, 0.1444472074508667, 0.019329192116856575, 0.0006956521538086236, 0.5233789086341858, 0.03726708143949509, 0.0031304347794502974, 0.01724223606288433, 0.09401242434978485, 0.015204968862235546, 0.004770186264067888, 0.0025341615546494722, 0.0013416148722171783, 0.144496887922287, 0.01768944039940834, 0.0157515536993742, 0.008993788622319698, 0.1288447231054306, 0.02007453329861164, 0.0036770186852663755, 0.0013416148722171783, 0.025142857804894447, 0.3445465862751007, 0.1772422343492508, 0.07612422108650208, 0.07204969227313995, 0.032149069011211395, 0.009291925467550755, 0.06698136776685715, 0.04611179977655411, 0.0054658385924994946, 0.10067080706357956, 0.022956522181630135, 0.07165217399597168, 0.023105589672923088, 0.0029316770378500223, 1 ]
10-20-40
cfm-predict 4
true
Cn1cnc2c(ncn2C)c1=O
[M+H]+
null
517.207947
-1
[ 449.14532470703125, 471.20245361328125, 473.18170166015625, 481.1867980957031, 483.1660461425781, 485.18170166015625, 487.1973571777344, 489.2130126953125, 497.18170166015625, 499.1609802246094, 499.1973571777344, 501.1766052246094, 513.1766357421875, 515.1922607421875, 517.2079467773438 ]
[ 0.0070333331823349, 0.002199999988079071, 0.009700000286102295, 0.11906666308641434, 0.034299999475479126, 0.005900000222027302, 0.02433333359658718, 0.007199999876320362, 0.0338333323597908, 0.003700000001117587, 0.17246666550636292, 0.012266666628420353, 0.0011666666250675917, 0.074433334171772, 1 ]
10-20-40
cfm-predict 4
true
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)(O)C(O)C(=O)OCC2(CC1)C4(C)C31CO1
[M-H]-
Trichothecane sesquiterpenoids
537.083984
-1
[ 111.9260025024414, 117.03299713134766, 118.03500366210938, 119.89800262451172, 125.88500213623047, 135.04800415039062, 139.63299560546875, 159.0500030517578, 160.52000427246094, 170.8350067138672, 178.2550048828125, 192.8979949951172, 201.0290069580078, 204.04600524902344, 211.03199768066406, 228.72500610351562, 255.72000122070312, 256.0260009765625, 257.0090026855469, 258.0119934082031, 258.75799560546875, 273.32000732421875, 281.0220031738281, 282.02099609375, 305.0419921875, 307.0639953613281, 310.0530090332031, 329.0509948730469, 330.0539855957031, 331.0660095214844, 333.03399658203125, 333.1669921875, 345.36700439453125, 347.0669860839844, 349.07501220703125, 349.81500244140625, 351.04400634765625, 353.34698486328125, 355.3399963378906, 362.0039978027344, 371.0660095214844, 372.04901123046875, 373.0719909667969, 374.0580139160156, 375.0539855957031, 375.3450012207031, 375.5199890136719, 375.60101318359375, 375.78399658203125, 376.9219970703125, 378.0679931640625, 379.2619934082031, 382.0459899902344, 399.0509948730469, 399.6809997558594, 409.031005859375, 416.56298828125, 417.06298828125, 419.31201171875, 420.98199462890625, 441.8320007324219, 444.052001953125, 444.7959899902344, 520.6690063476562 ]
[ 0.014999999664723873, 0.14499999582767487, 0.07400000095367432, 0.013000000268220901, 0.01899999938905239, 0.02800000086426735, 0.01600000075995922, 0.05900000035762787, 0.010999999940395355, 0.03799999877810478, 0.02800000086426735, 0.026000000536441803, 0.03999999910593033, 0.020999999716877937, 0.014999999664723873, 0.014999999664723873, 0.014999999664723873, 0.03200000151991844, 0.06700000166893005, 0.0860000029206276, 0.03500000014901161, 0.023000000044703484, 0.04500000178813934, 0.0430000014603138, 0.017999999225139618, 0.020999999716877937, 0.026000000536441803, 0.009999999776482582, 0.02199999988079071, 0.19599999487400055, 0.0689999982714653, 0.013000000268220901, 0.01600000075995922, 0.017000000923871994, 0.010999999940395355, 0.013000000268220901, 0.028999999165534973, 0.035999998450279236, 0.009999999776482582, 0.024000000208616257, 0.017999999225139618, 0.023000000044703484, 0.014000000432133675, 0.014000000432133675, 1, 0.020999999716877937, 0.02800000086426735, 0.019999999552965164, 0.012000000104308128, 0.012000000104308128, 0.03200000151991844, 0.019999999552965164, 0.014000000432133675, 0.37599998712539673, 0.01899999938905239, 0.014000000432133675, 0.04399999976158142, 0.33399999141693115, 0.013000000268220901, 0.026000000536441803, 0.010999999940395355, 0.023000000044703484, 0.010999999940395355, 0.01600000075995922 ]
40 V
LC-ESI-QTOF
false
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c(O)c12
[M-H]-
Flavones
434.040985
1
[ 70.07147216796875, 92.41362762451172, 95.04997253417969, 99.99935913085938, 106.00526428222656, 119.04803466796875, 120.85396575927734, 122.0342025756836, 122.60801696777344, 124.05243682861328, 125.17417907714844, 125.51010131835938, 127.04374694824219, 135.00608825683594, 135.04371643066406, 148.00851440429688, 149.0213165283203, 151.03695678710938, 152.0133819580078, 152.1183319091797, 153.0469970703125, 156.22799682617188, 158.0758514404297, 162.96298217773438, 164.0371856689453, 165.0526123046875, 170.8904571533203, 172.37062072753906, 173.05795288085938, 176.00022888183594, 177.00830078125, 177.685791015625, 179.6796112060547, 180.4491729736328, 182.05514526367188, 183.43812561035156, 184.21937561035156, 184.9940643310547, 188.95391845703125, 189.0154571533203, 192.024169921875, 193.00221252441406, 195.43099975585938, 199.04019165039062, 205.0495147705078, 206.0482635498047, 206.96029663085938, 207.0084686279297, 207.7711944580078, 211.97389221191406, 212.04627990722656, 212.9838409423828, 213.0589599609375, 213.97018432617188, 214.06553649902344, 214.98623657226562, 216.14834594726562, 217.94932556152344, 218.96560668945312, 219.95462036132812, 221.0025634765625, 225.99107360839844, 227.02870178222656, 227.94908142089844, 228.07443237304688, 229.9764862060547, 230.0537872314453, 232.02609252929688, 233.0055694580078, 233.02947998046875, 235.01463317871094, 235.9679718017578, 236.9620361328125, 237.02816772460938, 238.9937744140625, 241.99607849121094, 243.98846435546875, 245.00384521484375, 245.97178649902344, 247.8995361328125, 248.02854919433594, 249.02601623535156, 250.0144500732422, 250.11573791503906, 252.98402404785156, 253.06417846679688, 253.96726989746094, 254.96095275878906, 255.9659881591797, 257.9765319824219, 258.9776306152344, 260.021240234375, 260.2602844238281, 260.9829406738281, 263.0057678222656, 264.0140075683594, 265.0026550292969, 265.9872131347656, 267.0229187011719, 267.9674072265625, 268.97650146484375, 269.1031494140625, 269.9794921875, 270.0362854003906, 270.97576904296875, 271.9837951660156, 273.9794006347656, 275.7083435058594, 276.0194091796875, 276.0518493652344, 277.0230407714844, 277.98822021484375, 278.02081298828125, 279.0296325683594, 279.97430419921875, 280.9761657714844, 281.9862365722656, 282.9941101074219, 283.9595947265625, 285.0417785644531, 285.0720520019531, 285.9609069824219, 286.9925842285156, 288.9635009765625, 290.0054016113281, 290.3091735839844, 291.0069885253906, 292.0081481933594, 292.04107666015625, 292.4582214355469, 292.7328796386719, 294.9897766113281, 295.9620361328125, 296.6730651855469, 296.9351501464844, 296.9725341796875, 297.9768371582031, 298.92584228515625, 298.9727783203125, 299.93914794921875, 299.9775695800781, 304.0168762207031, 305.0189208984375, 306.02734375, 307.02325439453125, 307.9346923828125, 307.9662780761719, 308.0370788574219, 309.97235107421875, 310.2367858886719, 310.9862060546875, 311.995361328125, 312.9915466308594, 313.9853210449219, 315.2548522949219, 315.985595703125, 318.03558349609375, 319.0401306152344, 320.046142578125, 320.97222900390625, 321.0422668457031, 321.9775390625, 322.9844970703125, 323.9930114746094, 324.5033874511719, 324.8341064453125, 324.9663391113281, 325.46533203125, 325.904541015625, 325.9731140136719, 326.8774719238281, 326.9669494628906, 327.6793212890625, 327.96954345703125, 328.9781188964844, 329.024169921875, 329.68109130859375, 329.92095947265625, 331.8089294433594, 336.9967956542969, 338.0707092285156, 338.6762390136719, 338.8580627441406, 338.98321533203125, 339.75787353515625, 339.8988952636719, 339.9302062988281, 339.99078369140625, 340.0747985839844, 340.3203430175781, 340.6456298828125, 340.775390625, 340.936279296875, 340.9968566894531, 341.08819580078125, 341.16351318359375, 341.22967529296875, 341.41796875, 341.9075927734375, 341.9914245605469, 342.2774658203125, 342.997802734375, 343.0904235839844, 344.1544494628906, 344.40557861328125, 344.43646240234375, 348.8438415527344, 351.8969421386719, 351.9548645019531, 352.0185241699219, 352.9586181640625, 353.7353210449219, 353.95166015625, 353.9992980957031, 354.0270690917969, 354.935302734375, 355.013427734375, 355.2103271484375, 355.4864807128906, 355.52056884765625, 355.9562683105469, 356.01885986328125, 356.13128662109375, 357.0070495605469, 361.0057373046875, 361.076416015625, 366.1775817871094, 366.9774169921875, 367.1293029785156, 367.9819641113281, 368.97607421875, 369.53338623046875, 370.4991149902344, 370.5896911621094, 398.9241027832031, 399.0022277832031, 400.0073547363281, 401.0007019042969, 402.6971130371094, 403.0162048339844, 481.3072509765625 ]
[ 0.001645189942792058, 0.0026750098913908005, 0.004031349904835224, 0.0013940200442448258, 0.0017331000417470932, 0.0014191300142556429, 0.0037801701109856367, 0.001896369969472289, 0.0018210100242868066, 0.0022480098996311426, 0.0038806400261819363, 0.004182050004601479, 0.002624769927933812, 0.002561979927122593, 0.002084749983623624, 0.0011302799684926867, 0.0015823999419808388, 0.0034410899970680475, 0.00259965006262064, 0.0029513000044971704, 0.0024866200983524323, 0.0022354500833898783, 0.004207170102745295, 0.002373599912971258, 0.00190892000682652, 0.001896369969472289, 0.0030392101034522057, 0.0013814599951729178, 0.0020219499710947275, 0.002411270048469305, 0.001921480055898428, 0.0038680799771100283, 0.002624769927933812, 0.0029764100909233093, 0.0029764100909233093, 0.002574539976194501, 0.002398709999397397, 0.00263732997700572, 0.01242056954652071, 0.003152240067720413, 0.0017456599744036794, 0.002160100033506751, 0.001645189942792058, 0.0016954300226643682, 0.0027252400759607553, 0.0028759499546140432, 0.0032652700319886208, 0.0027126800268888474, 0.001444249995984137, 0.004847660195082426, 0.002411270048469305, 0.0022354500833898783, 0.0022731299977749586, 0.002850830089300871, 0.0020470700692385435, 0.0024615100119262934, 0.0010298100532963872, 0.0019717200193554163, 0.006191450171172619, 0.004935570061206818, 0.0034159698989242315, 0.006882170215249062, 0.0022228900343179703, 0.001167959999293089, 0.004106699954718351, 0.0032150300685316324, 0.0016828699735924602, 0.0018461300060153008, 0.004006229806691408, 0.0039057598914951086, 0.0018335699569433928, 0.0072463802061975, 0.003064329968765378, 0.0022354500833898783, 0.0014693699777126312, 0.0015572799602523446, 0.0013437799643725157, 0.0015572799602523446, 0.0021098600700497627, 0.0038932000752538443, 0.0017959000542759895, 0.007384520024061203, 0.0012809899635612965, 0.0016954300226643682, 0.00907994993031025, 0.0032527099829167128, 0.001645189942792058, 0.00620400020852685, 0.005488160066306591, 0.0011302799684926867, 0.0029764100909233093, 0.0010549300350248814, 0.0017079799436032772, 0.0020093899220228195, 0.0020470700692385435, 0.002561979927122593, 0.002901060041040182, 0.002888499991968274, 0.002574539976194501, 0.014429960399866104, 0.07055483758449554, 0.0028633899055421352, 0.016703089699149132, 0.0019466000376269221, 0.025921180844306946, 0.005726770032197237, 0.002901060041040182, 0.0029387399554252625, 0.00900460034608841, 0.0027126800268888474, 0.010247910395264626, 0.0013688999461010098, 0.004998370073735714, 0.0032652700319886208, 0.004747190047055483, 0.00905483029782772, 0.005463039968162775, 0.007572900038212538, 0.003290379885584116, 0.0013061099452897906, 0.0036294700112193823, 0.0022103299852460623, 0.004207170102745295, 0.0027629199903458357, 0.002649890026077628, 0.0011302799684926867, 0.0022982400842010975, 0.0009293400216847658, 0.0030140900053083897, 0.0011302799684926867, 0.003365729935467243, 0.012332660146057606, 0.08608996868133545, 0.001193079981021583, 0.010122319683432579, 0.15502473711967468, 0.08941803127527237, 0.002172660082578659, 0.03477507084608078, 0.002361040096729994, 0.014982540160417557, 0.0019466000376269221, 0.019729740917682648, 0.03493833914399147, 0.007447320036590099, 0.003152240067720413, 0.002373599912971258, 0.0027252400759607553, 0.01856178045272827, 0.002423830097541213, 0.02593374066054821, 0.01435460988432169, 0.002084749983623624, 0.0067691500298678875, 0.003805289976298809, 0.0017833400052040815, 0.0033531798981130123, 0.010938639752566814, 0.07181072235107422, 0.0036922600120306015, 0.003390850033611059, 0.00232335994951427, 0.004998370073735714, 0.023334089666604996, 0.002850830089300871, 0.002373599912971258, 0.17484238743782043, 0.0013688999461010098, 0.0037676100619137287, 0.12282419949769974, 0.002587090013548732, 0.05616255849599838, 0.00332806003279984, 0.02578303962945938, 0.0027880300767719746, 0.0013814599951729178, 0.0019717200193554163, 0.0034159698989242315, 0.004546250216662884, 0.002147539984434843, 0.001645189942792058, 0.0013940200442448258, 0.0022103299852460623, 0.060043200850486755, 0.0032401499338448048, 0.006819379981607199, 0.02156331017613411, 1, 0.001645189942792058, 0.0012684300309047103, 0.001155399950221181, 0.0021977699361741543, 0.007924550212919712, 0.5286213159561157, 0.0020093899220228195, 0.006116089876741171, 0.0022982400842010975, 0.001167959999293089, 0.0013563400134444237, 0.09874915331602097, 0.0015823999419808388, 0.04205913096666336, 0.0010549300350248814, 0.0013437799643725157, 0.0024363899137824774, 0.0017582200234755874, 0.0029513000044971704, 0.003340620081871748, 0.06452666223049164, 0.0017707799561321735, 0.007309169974178076, 0.0018335699569433928, 0.019742300733923912, 0.0015823999419808388, 0.0026750098913908005, 0.0013312200317159295, 0.3022756278514862, 0.003403410082682967, 0.0029764100909233093, 0.003064329968765378, 0.002084749983623624, 0.034850429743528366, 0.001444249995984137, 0.016577500849962234, 0.002574539976194501, 0.0013186599826440215, 0.00095446000341326, 0.43749529123306274, 0.003566669998690486, 0.06877151131629944, 0.05377639830112457, 0.002348480047658086, 0.0010674899676814675, 0.001193079981021583, 0.001921480055898428, 0.05843568965792656, 0.0077864001505076885, 0.001431689946912229, 0.0017707799561321735, 0.0009419000125490129, 0.0019591599702835083 ]
null
Maxis II HD Q-TOF Bruker
false
COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)c(Cl)c(O)c1C(=O)O
[M+H4N]+
Fungal DPEs
417.190002
1
[ 81.03299713134766, 151.08399963378906, 151.11099243164062, 152.08599853515625, 152.10400390625, 167.08299255371094, 174.07000732421875, 174.07899475097656, 177.0970001220703, 177.11099243164062, 181.09500122070312, 182.09300231933594, 182.09800720214844, 182.10299682617188, 182.10800170898438, 189.10000610351562, 190.093994140625, 190.10499572753906, 190.11500549316406, 191.08099365234375, 191.08599853515625, 197.0919952392578, 201.09500122070312, 201.10000610351562, 201.11500549316406, 203.1060028076172, 203.11599731445312, 203.1320037841797, 203.13699340820312, 204.08399963378906, 204.12100219726562, 207.10000610351562, 207.11099243164062, 207.12100219726562, 219.10899353027344, 219.14700317382812, 220.11399841308594, 221.08799743652344, 221.12600708007812, 231.11500549316406, 231.13699340820312, 232.10699462890625, 233.11900329589844, 233.1300048828125, 249.08900451660156, 249.11300659179688, 249.1300048828125, 250.07899475097656, 250.0850067138672, 250.0959930419922, 250.1020050048828, 250.11399841308594, 250.125, 250.13699340820312, 261.11700439453125, 261.1289978027344, 261.135009765625, 261.1470031738281, 271.06298828125, 271.08099365234375, 279.1109924316406, 279.1289978027344, 279.1409912109375, 279.1659851074219, 314.1289978027344, 328.1390075683594, 328.1520080566406, 328.1719970703125, 329.1400146484375, 329.15399169921875, 330.1570129394531, 330.1709899902344, 338.1650085449219, 341.15301513671875, 349.08599853515625, 349.0920104980469, 349.0989990234375, 349.15399169921875, 349.1610107421875, 350.1669921875, 350.1809997558594, 351.1679992675781, 351.18798828125, 354.1570129394531, 354.16400146484375, 366.14801025390625, 366.16900634765625, 369.1709899902344, 369.18499755859375, 369.2070007324219, 370.1910095214844, 371.1990051269531, 381.1820068359375, 382.17498779296875, 382.1969909667969, 382.21099853515625, 383.07598876953125, 383.09698486328125, 383.1910095214844, 399.07501220703125, 399.0830078125, 399.156005859375, 399.20001220703125, 399.2449951171875, 400.17999267578125, 400.2019958496094, 400.2239990234375, 401.2130126953125, 416.1080017089844, 420.2749938964844, 425.22198486328125, 425.2439880371094, 425.4119873046875, 427.2449951171875, 429.25799560546875, 431.0690002441406, 433.1289978027344, 433.19000244140625, 434.1189880371094, 434.1419982910156, 435.1400146484375 ]
[ 0.013000000268220901, 0.3790000081062317, 0.008999999612569809, 0.039000000804662704, 0.017000000923871994, 0.017000000923871994, 0.013000000268220901, 0.02199999988079071, 0.017000000923871994, 0.008999999612569809, 0.1809999942779541, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.335999995470047, 0.04699999839067459, 0.05999999865889549, 0.03400000184774399, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.07800000160932541, 0.07800000160932541, 0.026000000536441803, 0.02199999988079071, 0.0430000014603138, 0.008999999612569809, 0.008999999612569809, 0.02199999988079071, 0.008999999612569809, 0.008999999612569809, 0.013000000268220901, 0.008999999612569809, 0.5429999828338623, 0.008999999612569809, 0.0860000029206276, 0.008999999612569809, 0.02199999988079071, 0.125, 0.008999999612569809, 0.026000000536441803, 0.017000000923871994, 0.02199999988079071, 0.2669999897480011, 0.1420000046491623, 0.1289999932050705, 0.017000000923871994, 0.017000000923871994, 0.008999999612569809, 0.008999999612569809, 0.017000000923871994, 0.026000000536441803, 0.017000000923871994, 0.04699999839067459, 0.029999999329447746, 0.029999999329447746, 0.013000000268220901, 0.013000000268220901, 0.017000000923871994, 0.013000000268220901, 0.052000001072883606, 0.04699999839067459, 0.008999999612569809, 0.008999999612569809, 0.1899999976158142, 0.1979999989271164, 0.07800000160932541, 0.1080000028014183, 0.1080000028014183, 0.017000000923871994, 0.013000000268220901, 0.013000000268220901, 0.026000000536441803, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.017000000923871994, 0.017000000923871994, 0.1080000028014183, 0.0729999989271164, 0.029999999329447746, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.013000000268220901, 0.052000001072883606, 0.0689999982714653, 0.029999999329447746, 0.017000000923871994, 0.013000000268220901, 0.1469999998807907, 0.0430000014603138, 0.029999999329447746, 0.013000000268220901, 0.008999999612569809, 0.013000000268220901, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.029999999329447746, 0.1679999977350235, 0.013000000268220901, 0.026000000536441803, 0.0729999989271164, 0.029999999329447746, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.017000000923871994, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 0.008999999612569809, 1, 0.017000000923871994, 0.0989999994635582, 0.09099999815225601, 0.008999999612569809 ]
null
Orbitrap
false
COc1ccc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)cc1OC
[M+H]+
Furofuranoid lignans
323.089996
1
[ 125.125, 139.08200073242188, 176.99000549316406, 208.51600646972656, 297.114013671875, 325.14898681640625, 327.14801025390625, 329.1369934082031, 331.135986328125 ]
[ 0.06700000166893005, 0.052000001072883606, 0.12099999934434891, 0.03500000014901161, 0.12099999934434891, 0.671999990940094, 0.29499998688697815, 0.1379999965429306, 1 ]
80
QTOF
false
Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2
[M+Na]+
Flavanones
553.237
-1
[ 50.11981964111328, 50.28949737548828, 50.423828125, 50.89854431152344, 51.708740234375, 51.85281753540039, 51.89211654663086, 52.22732162475586, 52.649837493896484, 53.163230895996094, 53.23030090332031, 53.76446533203125, 53.77637481689453, 53.90918731689453, 54.172794342041016, 54.248382568359375, 54.49159622192383, 54.922367095947266, 54.99940490722656, 55.116512298583984, 55.32783126831055, 55.352691650390625, 55.434471130371094, 55.43979263305664, 55.987911224365234, 55.9943733215332, 56.13843536376953, 57.57524490356445, 57.95988082885742, 58.02842330932617, 58.942386627197266, 59.699764251708984, 60.5871696472168, 60.96527862548828, 61.419830322265625, 61.764259338378906, 62.15989685058594, 63.15592575073242, 63.1637077331543, 63.204742431640625, 63.52215576171875, 63.99507141113281, 64.2222900390625, 64.22395324707031, 64.30841064453125, 64.4201889038086, 64.95109558105469, 65.28280639648438, 66.32095336914062, 66.95984649658203, 67.13985443115234, 67.50051879882812, 68.57797241210938, 68.61003112792969, 68.6334228515625, 68.76274871826172, 69.96821594238281, 70.02845001220703, 71.01246643066406, 71.0488510131836, 71.45927429199219, 71.86587524414062, 71.9899673461914, 72.00767517089844, 72.05223083496094, 72.78558349609375, 72.79715728759766, 73.63043975830078, 74.005615234375, 74.2000732421875, 74.30339050292969, 75.330810546875, 76.03305053710938, 76.10678100585938, 76.87834930419922, 77.13804626464844, 77.23939514160156, 77.86125946044922, 78.24171447753906, 78.54643249511719, 78.62356567382812, 78.70942687988281, 78.78925323486328, 81.61363220214844, 81.7535629272461, 82.02843475341797, 82.26022338867188, 82.37973022460938, 82.45970916748047, 83.4703140258789, 84.02161407470703, 84.14308166503906, 85.15653228759766, 85.32158660888672, 86.04481506347656, 86.74446868896484, 87.0550765991211, 87.49954223632812, 88.09857177734375, 88.6168212890625, 88.72380828857422, 90.70378112792969, 92.455322265625, 92.63627624511719, 92.68962097167969, 94.02870178222656, 97.09595489501953, 97.19371032714844, 97.25211334228516, 97.36483001708984, 98.73699951171875, 98.7638168334961, 99.04386901855469, 99.76643371582031, 100.01679992675781, 100.047119140625, 101.00537109375, 101.7001953125, 102.93787384033203, 104.2001953125, 104.33324432373047, 104.91947174072266, 105.0238037109375, 107.21223449707031, 108.13900756835938, 108.27622985839844, 108.41143798828125, 108.87620544433594, 109.12378692626953, 109.3781509399414, 110.00570678710938, 110.50044250488281, 111.0550537109375, 111.9905014038086, 112.2799301147461, 112.58856201171875, 113.0709457397461, 114.04186248779297, 114.05448913574219, 115.04999542236328, 116.0704345703125, 116.49715423583984, 116.52510070800781, 116.76051330566406, 117.3480224609375, 118.01807403564453, 118.19690704345703, 118.23760223388672, 119.50145721435547, 120.03262329101562, 121.54048156738281, 121.80449676513672, 122.93736267089844, 123.39535522460938, 124.06685638427734, 124.64995574951172, 124.78826904296875, 125.13258361816406, 125.21649169921875, 125.77230072021484, 127.9898452758789, 128.0163116455078, 129.01966857910156, 129.0543975830078, 129.17385864257812, 129.79345703125, 130.0120849609375, 130.03195190429688, 130.54869079589844, 131.3805694580078, 132.02809143066406, 132.65737915039062, 136.72438049316406, 137.22048950195312, 137.7070770263672, 138.20054626464844, 140.35202026367188, 141.4068603515625, 142.02880859375, 143.08546447753906, 143.3478546142578, 143.45254516601562, 145.04296875, 146.04763793945312, 146.08108520507812, 146.11383056640625, 146.5890350341797, 146.9983673095703, 147.05860900878906, 147.07858276367188, 147.08438110351562, 147.398681640625, 147.6342315673828, 148.0850830078125, 151.32020568847656, 151.9272918701172, 152.85256958007812, 153.94468688964844, 154.29574584960938, 154.4701690673828, 156.00799560546875, 157.80477905273438, 158.49269104003906, 160.47459411621094, 161.45684814453125, 164.1831512451172, 164.49171447753906, 165.51687622070312, 168.00355529785156, 168.6900634765625, 168.7557830810547, 169.3500518798828, 172.8931427001953, 174.05715942382812, 174.6468963623047, 175.0900421142578, 181.0828857421875, 183.81671142578125, 184.85780334472656, 185.13058471679688, 185.88055419921875, 185.98817443847656, 187.92344665527344, 188.89671325683594, 189.0063018798828, 192.4752960205078, 194.46644592285156, 199.88137817382812, 202.61898803710938, 208.99937438964844, 209.41232299804688, 211.49378967285156, 212.13223266601562, 212.8126678466797, 212.82955932617188, 212.84010314941406, 212.88450622558594, 214.83033752441406, 216.9146728515625, 217.11888122558594, 218.1222381591797, 221.94464111328125, 224.48023986816406, 225.0709228515625, 226.30618286132812, 230.97203063964844, 237.43283081054688, 241.85821533203125, 243.1347198486328, 244.19065856933594, 247.07162475585938, 249.27471923828125, 253.61843872070312, 255.58221435546875, 257.2201843261719, 258.9806823730469, 259.0657653808594, 260.9944763183594, 261.0785217285156, 269.4412536621094, 273.0704040527344, 274.75750732421875, 275.1069030761719, 275.815673828125, 276.1095275878906, 277.1225891113281, 278.1246643066406, 284.67254638671875, 285.0785217285156, 292.7520446777344, 294.02191162109375, 300.60845947265625, 302.4731750488281, 304.2173156738281, 309.7169494628906, 309.8983459472656, 310.60260009765625, 311.22052001953125, 329.48431396484375, 335.6767578125, 347.1488342285156, 347.92535400390625, 348.5050354003906, 359.19952392578125, 359.7288513183594, 388.385009765625, 391.6443786621094, 392.3533020019531, 396.99981689453125, 397.9345397949219, 402.3324890136719, 402.7887268066406, 403.37884521484375, 421.8243103027344, 429.9980163574219, 430.9996337890625, 432.5437316894531, 436.2104187011719, 446.91949462890625, 447.06365966796875, 466.4742126464844, 470.63519287109375, 485.4885559082031, 514.3543701171875, 520.3163452148438, 521.127197265625, 548.376708984375, 562.8726196289062, 564.9658813476562, 573.472412109375, 577.992431640625 ]
[ 0.00015412000357173383, 0.00013621000107377768, 0.0001805299980333075, 0.00017439000657759607, 0.00008925000292947516, 0.00017080000543501228, 0.00018795000505633652, 0.00017529999604448676, 0.00014073999773245305, 0.00017100000695791095, 0.00020482999389059842, 0.00020884000696241856, 0.00008864999836077914, 0.00017614000535104424, 0.00020151000353507698, 0.00017025999841280282, 0.0002442800032440573, 0.00025737000396475196, 0.0001611600018804893, 0.0001572600012877956, 0.0002670300018507987, 0.0002836800122167915, 0.00014877000648994, 0.00020277999283280224, 0.00011726999946404248, 0.0002505200100131333, 0.00015423999866470695, 0.00008987000182969496, 0.00011234999692533165, 0.00561744999140501, 0.0002456500078551471, 0.00021847999596502632, 0.00019666999287437648, 0.00011021999671356753, 0.00024126999778673053, 0.00015397999959532171, 0.0003412099904380739, 0.00014437000208999962, 0.00010620999819366261, 0.00016453000716865063, 0.00021144999482203275, 0.00024972998653538525, 0.00029336000443436205, 0.00019439999596215785, 0.00010846000077435747, 0.00017291000403929502, 0.0010016399901360273, 0.00017810999997891486, 0.00010948000272037461, 0.00022919000184629112, 0.00021552000544033945, 0.00010566000128164887, 0.00021798000670969486, 0.00015131999680306762, 0.0002185199991799891, 0.00017232999380212277, 0.00009770000178832561, 0.07069110125303268, 0.01569819077849388, 0.10793203115463257, 0.00012680000509135425, 0.00037997998879291117, 0.0005768400151282549, 0.0009990399703383446, 0.0006584000075235963, 0.000208760000532493, 0.00010602999827824533, 0.00019612000323832035, 0.03592449054121971, 0.00020491999748628587, 0.00016727999900467694, 0.0002278100000694394, 0.00014150999777484685, 0.00010134000331163406, 0.00011075999645981938, 0.00017487999866716564, 0.0001133800033130683, 0.00011324999650241807, 0.00009423000301467255, 0.00020286999642848969, 0.00018541999452281743, 0.00030779000371694565, 0.00019952999718952924, 0.00041959999362006783, 0.00020790999406017363, 0.017375610768795013, 0.00024696000036783516, 0.0003664600080810487, 0.0002067500026896596, 0.0003653799940366298, 0.0002482800045982003, 0.0001804000057745725, 0.00023274999693967402, 0.00017853999452199787, 0.00023484000121243298, 0.0003501600003801286, 0.036118000745773315, 0.0002306600072188303, 0.00017349999689031392, 0.00017056999786291271, 0.00018644999363459647, 0.00018934000399895012, 0.0002256199950352311, 0.0002208700025221333, 0.0001842299971031025, 0.0002999500138685107, 0.00015592000272590667, 0.00015208999684546143, 0.00012950999371241778, 0.0001701099972706288, 0.00018232999718748033, 0.00010004999785451218, 0.03134727105498314, 0.0001926400000229478, 0.00014911999460309744, 0.00019546999828889966, 0.004467039834707975, 0.00019135000184178352, 0.00018313000327907503, 0.0002464599965605885, 0.00008939999679569155, 0.00010212000051978976, 0.00021317999926395714, 0.00023438000062014908, 0.00021800999820698053, 0.00011682000331347808, 0.00019161000091116875, 0.00022340999566949904, 0.00014167999324854463, 0.00020715000573545694, 0.00781294982880354, 0.0002550699864514172, 0.015748800709843636, 0.00019064999651163816, 0.0002053200005320832, 0.00029411999275907874, 0.00011747000098694116, 0.00020695000421255827, 0.0002808900026138872, 0.007500790059566498, 0.022160619497299194, 0.00019530000281520188, 0.00011601999722188339, 0.0001195799995912239, 0.00011064000136684626, 0.00011233000259380788, 0.00012035999679937959, 0.0002005199930863455, 0.00017411999579053372, 0.00024096999550238252, 0.00011426000128267333, 0.00023293000413104892, 0.00019450999388936907, 0.00009162000060314313, 0.0002334099990548566, 0.00014673999976366758, 0.0001199000034830533, 0.00042739001219160855, 0.00047714999527670443, 0.0002796500048134476, 0.00012932000390719622, 0.28532251715660095, 0.012110279873013496, 0.010567490011453629, 0.00018574000569060445, 0.0002242399932583794, 0.0025192000903189182, 0.0630345419049263, 0.00015253000310622156, 0.0001568000006955117, 0.00019397999858483672, 0.00036293998709879816, 0.00011193999671377242, 0.00014826000551693141, 0.00025362998712807894, 0.00023400000645779073, 0.00010967999696731567, 0.0002301600034115836, 0.00019457000598777086, 0.00009908000356517732, 0.0001122699977713637, 0.00028753001242876053, 0.03406960144639015, 0.002927809953689575, 1, 0.002252920065075159, 0.00038365001091733575, 0.00009323000267613679, 0.021300580352544785, 0.0009426099713891745, 0.05449929088354111, 0.00026639000861905515, 0.00026756999432109296, 0.00023373999283649027, 0.000159140006871894, 0.00010966999980155379, 0.0002343700034543872, 0.00022262000129558146, 0.00030596001306548715, 0.0002675300056580454, 0.00015022000297904015, 0.00013953000598121434, 0.0001442399952793494, 0.00015922999591566622, 0.00015238999912980944, 0.00016162999963853508, 0.00016820000018924475, 0.00013698000111617148, 0.00015257000632118434, 0.0001633200008654967, 0.0002118400007020682, 0.00016947000403888524, 0.0003866199986077845, 0.00019860999600496143, 0.00018274999456480145, 0.0002179300063289702, 0.000175880006281659, 0.00024605999351479113, 0.00037098999018780887, 0.00010871000267798081, 0.00021470000501722097, 0.00022698999964632094, 0.00010404000204289332, 0.0001618899987079203, 0.00014448000001721084, 0.00020933999621775, 0.000111039997136686, 0.0001714999962132424, 0.00011898000229848549, 0.0004057199985254556, 0.00018417999672237784, 0.00021393000497482717, 0.00011452000035205856, 0.025735169649124146, 0.0011402299860492349, 0.0002829000004567206, 0.00012218000483699143, 0.0003421700093895197, 0.0002709600084926933, 0.1348571628332138, 0.008210279978811741, 0.00028901000041514635, 0.00020666999625973403, 0.00022443999478127807, 0.0003066800127271563, 0.0001724500034470111, 0.00016866999794729054, 0.00011832000018330291, 0.00033874998916871846, 0.00013395999849308282, 0.0004748899955302477, 0.0002171300002373755, 0.00026604998856782913, 0.00023160999990068376, 0.00011822999658761546, 0.00017414000467397273, 0.00021131000539753586, 0.00024045999452937394, 0.0004615600046236068, 0.0001259099954040721, 0.00032838000333867967, 0.0001206700035254471, 0.04696645960211754, 0.00012537000293377787, 0.0020348899997770786, 0.03665585815906525, 0.000631699978839606, 0.00013205999857746065, 0.00022616999922320247, 0.00010260000271955505, 0.00017692999972496182, 0.00020792000577785075, 0.00010551999730523676, 0.00021183000353630632, 0.00010084999667014927, 0.00020576000679284334, 0.00018627999816089869, 0.00010630999895511195, 0.00020766000670846552, 0.00020234000112395734, 0.00017973000649362803, 0.00018560000171419233, 0.0002044300053967163, 0.00012137000157963485, 0.0001763500040397048, 0.00020480000239331275, 0.00020928999583702534, 0.00009914000111166388, 0.00014844999532215297, 0.0002631199895404279, 0.00010723000013967976, 0.0002956500102300197, 0.0002684500068426132, 0.00018557999283075333, 0.00010245999874314293, 0.00010745000327005982, 0.0002766899997368455, 0.00011521000124048442, 0.00010628999734763056, 0.00016800999583210796, 0.0002576500119175762, 0.0001338400034001097, 0.000262229994405061, 0.00015879000420682132, 0.0002194499975303188, 0.00017424000543542206, 0.00019779999274760485, 0.00024498000857420266, 0.00012106999929528683, 0.00018854999507311732, 0.00012357000377960503 ]
null
ESI-QFT
false
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
[M-H]-
null
619.473206
-1
[ 41.00328826904297, 44.998199462890625, 45.03459167480469, 53.00328826904297, 57.03459167480469, 59.013851165771484, 65.0396728515625, 67.0189437866211, 73.02950286865234, 107.08661651611328, 109.06588745117188, 109.1022720336914, 117.07096862792969, 119.08661651611328, 121.1022720336914, 123.08154296875, 125.1335678100586, 129.0709686279297, 131.0866241455078, 133.06588745117188, 133.10226440429688, 135.08154296875, 135.117919921875, 137.0244140625, 137.09718322753906, 139.04006958007812, 139.1128387451172, 145.10226440429688, 151.04006958007812, 153.05572509765625, 161.0244140625, 163.04006958007812, 163.1128387451172, 165.05572509765625, 175.04006958007812, 175.1492156982422, 177.1284942626953, 177.1648712158203, 179.03497314453125, 185.13357543945312, 187.1492156982422, 207.17544555664062, 221.1910858154297, 221.2274627685547, 233.11831665039062, 235.13397216796875, 247.2431182861328, 249.25877380371094, 251.238037109375, 257.1183166503906, 257.22747802734375, 259.13397216796875, 259.2431335449219, 261.1496276855469, 261.2587585449219, 269.19110107421875, 271.13397216796875, 271.20672607421875, 273.1496276855469, 273.2223815917969, 275.165283203125, 275.238037109375, 277.2536926269531, 279.26934814453125, 281.22747802734375, 281.2850036621094, 283.2431335449219, 283.3006286621094, 285.1860046386719, 287.165283203125, 287.20166015625, 289.21728515625, 291.2329406738281, 293.24859619140625, 295.20672607421875, 295.2642517089844, 297.2223815917969, 297.2799072265625, 299.165283203125, 299.238037109375, 299.2955627441406, 301.180908203125, 301.21728515625, 301.2536926269531, 303.1965637207031, 311.165283203125, 313.180908203125, 315.1965637207031, 317.21221923828125, 319.17034912109375, 321.1860046386719, 323.20166015625, 325.21728515625, 327.1965637207031, 327.2329406738281, 329.21221923828125, 329.24859619140625, 331.2278747558594, 331.2642517089844, 333.2799072265625, 335.165283203125, 337.180908203125, 339.1965637207031, 339.2329406738281, 341.21221923828125, 343.2278747558594, 343.2642517089844, 345.2435302734375, 347.2591552734375, 349.2748107910156, 355.2642517089844, 367.2642517089844, 369.2799072265625, 379.19146728515625, 381.2071228027344, 381.2799072265625, 383.2227783203125, 383.2955627441406, 385.2384338378906, 387.25408935546875, 389.2697448730469, 391.2278747558594, 391.2853698730469, 393.2071228027344, 393.2435302734375, 395.2227783203125, 395.2591552734375, 397.2384338378906, 399.25408935546875, 401.2697448730469, 403.2853698730469, 405.301025390625, 407.2227783203125, 407.2591552734375, 409.2384338378906, 409.2748107910156, 411.25408935546875, 413.2697448730469, 415.2853698730469, 417.301025390625, 419.3166809082031, 421.2384338378906, 423.25408935546875, 425.2697448730469, 427.2853698730469, 429.301025390625, 431.3166809082031, 433.33233642578125, 439.2853698730469, 439.358154296875, 441.301025390625, 443.3166809082031, 445.33233642578125, 447.3479919433594, 459.3479919433594, 465.301025390625, 465.3738098144531, 467.3894348144531, 469.33233642578125, 471.3479919433594, 473.3636169433594, 475.3792724609375, 477.301025390625, 479.3166809082031, 481.33233642578125, 483.3479919433594, 485.3636169433594, 487.3792724609375, 489.3738098144531, 489.3949279785156, 491.3166809082031, 493.33233642578125, 495.3479919433594, 497.3636169433594, 499.3792724609375, 501.3949279785156, 503.3894348144531, 503.41058349609375, 505.33233642578125, 507.3479919433594, 509.3636169433594, 511.3792724609375, 513.3949584960938, 515.3530883789062, 515.4105834960938, 517.4262084960938, 519.3479614257812, 519.4207763671875, 521.3636474609375, 523.3792724609375, 525.3949584960938, 527.4105834960938, 531.4207763671875, 533.3636474609375, 533.4364013671875, 535.3792724609375, 537.3949584960938, 539.4105834960938, 541.4262084960938, 545.4364013671875, 547.3792724609375, 547.4520263671875, 549.3949584960938, 549.4677124023438, 551.4105834960938, 553.4262084960938, 557.4364013671875, 557.4727783203125, 559.4156494140625, 559.4520263671875, 561.3949584960938, 563.4105834960938, 565.4262084960938, 567.44189453125, 571.4156494140625, 571.4520263671875, 573.4313354492188, 573.4677124023438, 575.4105834960938, 575.4833374023438, 577.4262084960938, 579.44189453125, 589.4262084960938, 591.44189453125, 593.45751953125, 601.462646484375, 603.44189453125, 615.44189453125, 617.45751953125, 619.4732055664062 ]
[ 0.13323675096035004, 0.06487443298101425, 0.017493024468421936, 0.09288474172353745, 0.02795664221048355, 0.4127495288848877, 0.018190598115324974, 0.06358660757541656, 0.053176648914813995, 0.04684481769800186, 0.020497960969805717, 0.026937110349535942, 0.02929813228547573, 0.03321528062224388, 0.05054732784628868, 0.05725477635860443, 0.025756599381566048, 0.027205409482121468, 0.04652285948395729, 0.01835157722234726, 0.018941832706332207, 0.017600342631340027, 0.023127280175685883, 0.0625670775771141, 0.09487014263868332, 0.017761321738362312, 0.09138227254152298, 0.02135651372373104, 0.03482506796717644, 0.012180725112557411, 0.01722472719848156, 0.01754668354988098, 0.016419831663370132, 0.020176002755761147, 0.011644129641354084, 0.02382485568523407, 0.0195857472717762, 0.027044430375099182, 0.14858338236808777, 0.042337410151958466, 0.042337410151958466, 0.02001502551138401, 0.02071259915828705, 0.014273448847234249, 0.07474780082702637, 0.04561064764857292, 0.02001502551138401, 0.08655291050672531, 0.0048830220475792885, 0.04743507131934166, 0.1035093367099762, 0.17020820081233978, 0.10259712487459183, 0.3698755204677582, 0.06192316114902496, 0.13253916800022125, 0.029834728688001633, 0.12486585229635239, 0.14246618747711182, 0.1314123272895813, 0.18652071058750153, 0.76872718334198, 0.4616333842277527, 0.031498175114393234, 0.16983258724212646, 0.03021034598350525, 0.14504185318946838, 0.03879587724804878, 0.10672891139984131, 0.22799956798553467, 0.013200257904827595, 0.01459540706127882, 0.08209916204214096, 0.14960291981697083, 0.04684481769800186, 0.0059562139213085175, 0.9177935123443604, 0.024683408439159393, 0.1527688354253769, 0.7123846411705017, 0.029351791366934776, 0.07195749878883362, 0.10071904212236404, 0.02505902573466301, 0.01754668354988098, 0.01824425905942917, 0.17906202375888824, 0.09213350713253021, 0.028707876801490784, 0.030478643253445625, 0.05414251983165741, 0.11944623291492462, 0.13897831737995148, 0.10656793415546417, 0.07136724889278412, 0.05231809243559837, 0.13221721351146698, 0.013736853376030922, 0.08730414509773254, 0.10946554690599442, 0.07190383970737457, 0.06702081859111786, 0.139353945851326, 0.12186091393232346, 0.04968877509236336, 0.42916935682296753, 0.10925091058015823, 0.029888387769460678, 0.008370894938707352, 0.14439794421195984, 0.051727838814258575, 0.1885061115026474, 0.362792432308197, 0.03938613459467888, 0.07394290715456009, 0.18212062120437622, 0.06095728650689125, 0.28697144985198975, 0.010195320472121239, 0.049044858664274216, 0.04351792111992836, 0.03643485903739929, 0.042444732040166855, 0.034503113478422165, 0.016473492607474327, 0.05473277345299721, 0.004024468827992678, 0.062137797474861145, 0.01722472719848156, 0.06879158318042755, 0.04271302744746208, 0.06685984134674072, 0.02382485568523407, 0.029834728688001633, 0.018619876354932785, 0.0274200476706028, 0.002736638765782118, 0.004614724311977625, 0.0010195320937782526, 0.0005365958204492927, 0.10238248854875565, 0.06589397042989731, 0.08129426836967468, 0.009336767718195915, 0.024629749357700348, 0.0011805108515545726, 0.011053874157369137, 0.07689418643712997, 0.03155183419585228, 0.04797166958451271, 0.040673963725566864, 0.030907919630408287, 0.026937110349535942, 0.027795664966106415, 0.01754668354988098, 0.019961364567279816, 0.12255848944187164, 0.06895256787538528, 0.03332260251045227, 0.03262502700090408, 0.029620090499520302, 0.03783000633120537, 0.0240394938737154, 0.04239106923341751, 0.18603777885437012, 0.292498379945755, 0.0005365958204492927, 0.02081991918385029, 0.047810688614845276, 0.03063962236046791, 0.04287400841712952, 0.04443013668060303, 0.05950847640633583, 0.060903627425432205, 0.02607855759561062, 0.02103455737233162, 0.044805753976106644, 0.017761321738362312, 0.18925735354423523, 0.5343421101570129, 0.20793089270591736, 0.0201223436743021, 0.0004829362442251295, 0.03139085695147514, 0.01835157722234726, 0.02291264198720455, 0.03815196454524994, 0.09487014263868332, 0.06857694685459137, 0.03949345275759697, 0.08290405571460724, 0.018834514543414116, 0.32190385460853577, 0.1587250530719757, 0.22295556962490082, 0.12481219321489334, 0.15566645562648773, 0.018834514543414116, 0.021195534616708755, 0.4124275743961334, 0.05376690253615379, 0.16081777215003967, 0.04496673122048378, 0.002897617407143116, 0.05848894640803337, 0.07270873337984085, 0.024898046627640724, 0.0120197469368577, 0.002897617407143116, 0.3356943428516388, 0.02672247216105461, 0.12202189117670059, 0.06390856206417084, 0.02001502551138401, 0.008317235857248306, 0.04555698484182358, 0.0031659153755754232, 0.2467804253101349, 0.008853831328451633, 0.23138011991977692, 0.020283322781324387, 0.001609787461347878, 0.010034342296421528, 0.01743936538696289, 0.0009122129413299263, 0.11649495363235474, 0.008692852221429348, 0.04239106923341751, 0.06176218017935753, 1 ]
10-20-40
cfm-predict 4
true
CCCC=CCC=CCCCCCCCc1cccc(OC(=O)CCCCCCCCC=CCC=CCCCCC)c1C(=O)O
[M-H]-
null
363.109009
-1
[ 85.26837158203125, 85.27548217773438, 88.55487823486328, 93.39236450195312, 93.39857482910156, 93.4132308959961, 93.41851806640625, 93.42367553710938, 93.4330825805664, 93.43712615966797, 93.4437026977539, 93.4508285522461, 93.45858001708984, 93.46415710449219, 93.47401428222656, 93.48358154296875, 93.48973846435547, 93.50389099121094, 93.510986328125, 93.52204895019531, 93.52558135986328, 93.53237915039062, 93.53826141357422, 109.02965545654297, 109.06582641601562, 119.05023193359375, 120.39126586914062, 121.02941131591797, 122.03730010986328, 130.433349609375, 130.4436798095703, 130.4656524658203, 130.47607421875, 130.49668884277344, 130.50880432128906, 130.54087829589844, 130.56369018554688, 130.5850830078125, 130.60992431640625, 135.0449676513672, 137.0607452392578, 154.80560302734375, 176.70721435546875, 179.8099822998047, 179.8145294189453, 180.34292602539062, 180.83326721191406, 180.84031677246094, 180.87010192871094, 180.87738037109375, 180.88436889648438, 180.92886352539062, 180.93603515625, 180.96566772460938, 180.9729766845703, 180.98007202148438, 181.00244140625, 181.00975036621094, 181.01710510253906, 181.0243377685547, 181.03175354003906, 181.0502166748047, 181.075927734375, 181.08352661132812, 181.09060668945312, 181.09803771972656, 181.11285400390625, 181.1202392578125, 181.12738037109375, 181.7618865966797, 182.05471801757812, 192.0977020263672, 194.1020965576172, 194.86981201171875, 194.8883056640625, 194.9019775390625, 194.92848205566406, 194.95997619628906, 194.9869842529297, 195.00570678710938, 195.05056762695312, 195.13119506835938, 195.21337890625, 196.1207733154297, 198.9825897216797, 199.24716186523438, 200.08535766601562, 206.36468505859375, 228.80911254882812, 250.5689697265625, 261.1800537109375, 261.5799560546875, 270.88641357421875, 283.86285400390625, 322.14483642578125, 322.31756591796875, 333.84295654296875, 341.0987854003906, 341.13739013671875, 353.8094787597656 ]
[ 0.0005227383808232844, 0.0012933183461427689, 0.00047791964607313275, 0.0006865602335892618, 0.00042099165148101747, 0.00048661656910553575, 0.001284907222725451, 0.0010287462500855327, 0.0005432082689367235, 0.0009357626549899578, 0.0011801852378994226, 0.0007638257229700685, 0.0004988883156329393, 0.0006726067513227463, 0.0009633752051740885, 0.0005427421419881284, 0.0006790407933294773, 0.0007096183835528791, 0.000680289464071393, 0.0006127668893896043, 0.00043976883171126246, 0.0005301426281221211, 0.0005417797947302461, 0.0021141930483281612, 0.0031426739878952503, 0.010361135937273502, 0.00045721008791588247, 0.001979144522920251, 0.0006065471679903567, 0.000546988274436444, 0.00042216485599055886, 0.0008494684589095414, 0.0010027126409113407, 0.0006272790487855673, 0.0007621913100592792, 0.0008130680653266609, 0.0009297457290813327, 0.0005299844779074192, 0.00073208287358284, 0.005089740734547377, 0.07499755173921585, 0.0003444135654717684, 0.0004262716101948172, 0.00034714446519501507, 0.0003835479146800935, 0.0010521780932322145, 0.0010440470650792122, 0.001741184969432652, 0.0013412610860541463, 0.002431929809972644, 0.001604459946975112, 0.0025713618379086256, 0.0025555784814059734, 0.0034927537199109793, 0.00457333866506815, 0.0035560871474444866, 0.006046119146049023, 0.005300939083099365, 0.0073953354731202126, 0.006249981001019478, 0.0028558860067278147, 1, 0.0056481799110770226, 0.0063027506694197655, 0.007598395459353924, 0.00586065324023366, 0.004870813339948654, 0.004972558934241533, 0.0035430314019322395, 0.001170054660178721, 0.002004631794989109, 0.0006660406943410635, 0.0004218264657538384, 0.0003749616735149175, 0.0012601603521034122, 0.0010588675504550338, 0.0005542873404920101, 0.0007090871804393828, 0.0009830091148614883, 0.0010146197164431214, 0.0009756631916388869, 0.0008776991744525731, 0.0004026763199362904, 0.00038835403393022716, 0.0003856598923448473, 0.0006905171903781593, 0.0010422171326354146, 0.0005799455102533102, 0.0004940868820995092, 0.0005859495140612125, 0.0006281285895965993, 0.00045627812505699694, 0.000719492556527257, 0.0014975105877965689, 0.0004720352008007467, 0.0006193547160364687, 0.0004048227856401354, 0.0025972560979425907, 0.0013193198246881366, 0.0009104426135309041 ]
null
Orbitrap
false
O=C(O)CCc1ccc(O)c(O)c1
[2M-H]-
null
573.157837
1
[ 89.05999755859375, 91.05500030517578, 103.05500030517578, 111.04399871826172, 121.02899932861328, 130.15899658203125, 131.0489959716797, 132.052001953125, 133.08599853515625, 135.04400634765625, 147.04400634765625, 149.0229949951172, 150.02699279785156, 153.05499267578125, 163.03900146484375, 167.03399658203125, 177.0540008544922, 181.0489959716797, 182.05299377441406, 191.03399658203125, 192.03700256347656, 205.0489959716797, 209.04400634765625, 219.01699829101562, 221.01199340820312, 223.0279998779297, 223.05999755859375, 237.0279998779297, 239.02200317382812, 253.03799438476562, 263.052001953125, 297.02801513671875, 297.07501220703125, 322.91400146484375, 367.114990234375, 368.1180114746094, 393.093994140625, 411.1050109863281, 412.10699462890625, 419.85198974609375, 447.15399169921875, 465.1650085449219, 550.6279907226562 ]
[ 0.03200000151991844, 0.01600000075995922, 0.03999999910593033, 0.041999999433755875, 0.01899999938905239, 0.01600000075995922, 1, 0.09799999743700027, 0.009999999776482582, 0.010999999940395355, 0.014000000432133675, 0.1289999932050705, 0.009999999776482582, 0.026000000536441803, 0.02800000086426735, 0.0860000029206276, 0.010999999940395355, 0.3149999976158142, 0.03099999949336052, 0.13899999856948853, 0.014999999664723873, 0.02199999988079071, 0.03200000151991844, 0.014999999664723873, 0.010999999940395355, 0.017999999225139618, 0.0689999982714653, 0.010999999940395355, 0.013000000268220901, 0.014999999664723873, 0.013000000268220901, 0.01600000075995922, 0.01600000075995922, 0.009999999776482582, 0.10599999874830246, 0.020999999716877937, 0.024000000208616257, 0.04800000041723251, 0.009999999776482582, 0.010999999940395355, 0.017999999225139618, 0.017000000923871994, 0.009999999776482582 ]
35HCD
ESI-QFT
false
COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccccc1
[M+Na]+
Secoiridoid monoterpenoids