precursor_mz
float32
53
2k
precursor_charge
int32
-1
2
mzs
sequencelengths
5
512
intensities
sequencelengths
5
512
collision_energy
int32
0
86
instrument_type
int32
0
50
in_silico
bool
2 classes
smiles
stringlengths
3
289
adduct
stringclasses
33 values
compound_class
stringclasses
677 values
947.559998
1
[ 215.00999450683594, 215.01300048828125, 215.01800537109375, 215.02200317382812, 303.09100341796875 ]
[ 0.17800000309944153, 0.37299999594688416, 1, 0.14800000190734863, 0.008999999612569809 ]
14
31
false
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)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
297.13327
1
[ 43.01784133911133, 45.03348922729492, 47.04914093017578, 55.01784133911133, 57.03348922729492, 59.04914093017578, 61.028411865234375, 63.04405975341797, 71.01275634765625, 73.02841186523438, 75.04405975341797, 77.05970764160156, 87.04405975341797, 89.02332305908203, 89.03858184814453, 91.03897094726562, 91.05422973632812, 93.05461883544922, 93.06987762451172, 97.10118103027344, 103.05422973632812, 105.06987762451172, 107.08553314208984, 109.10118103027344, 111.11682891845703, 115.05422973632812, 117.06987762451172, 119.08553314208984, 121.10118103027344, 123.11682891845703, 129.0334930419922, 129.05462646484375, 131.04913330078125, 131.0702667236328, 133.04954528808594, 133.06478881835938, 133.08592224121094, 135.065185546875, 135.0804443359375, 137.09608459472656, 139.1117401123047, 145.04954528808594, 145.06478881835938, 147.0440673828125, 147.065185546875, 149.05970764160156, 149.08084106445312, 151.0753631591797, 159.02879333496094, 161.04444885253906, 163.0601043701172, 165.07574462890625, 167.09140014648438, 173.05970764160156, 175.0601043701172, 175.0753631591797, 177.07574462890625, 177.09100341796875, 179.10665893554688, 181.122314453125, 187.02371215820312, 189.0393524169922, 191.0550079345703, 193.07066345214844, 195.0863037109375, 205.07066345214844, 205.08592224121094, 207.1015625, 209.11721801757812, 211.13287353515625, 213.0393524169922, 213.1485137939453, 215.0550079345703, 217.07066345214844, 217.08592224121094, 219.1015625, 221.08084106445312, 221.11721801757812, 223.09649658203125, 223.13287353515625, 225.1121368408203, 227.12779235839844, 233.08084106445312, 235.09649658203125, 237.1121368408203, 239.12779235839844, 241.1434326171875, 247.09649658203125, 249.1121368408203, 251.12779235839844, 261.1121520996094, 265.1070556640625, 267.0863037109375, 267.1227111816406, 269.1019592285156, 269.1383361816406, 271.11761474609375, 279.1227111816406, 281.1019592285156, 295.11761474609375, 297.1332702636719 ]
[ 0.30914759635925293, 0.3748348653316498, 0.006235797889530659, 0.10801669955253601, 0.1834275722503662, 0.08487026393413544, 0.03456111624836922, 0.01696348376572132, 0.036199335008859634, 0.1007239893078804, 0.02383342944085598, 0.00671140942722559, 0.038788776844739914, 0.014955345541238785, 0.03852454572916031, 0.019817152991890907, 0.33155420422554016, 0.157586008310318, 0.15594778954982758, 0.006341489031910896, 0.3122654855251312, 0.050996143370866776, 0.005918723065406084, 0.0012154520954936743, 0.039739999920129776, 1, 0.5809332728385925, 0.01865454763174057, 0.017491940408945084, 0.004386196844279766, 0.004756116773933172, 0.00036992019158788025, 0.18575279414653778, 0.001955292420461774, 0.1763990968465805, 0.20657400786876678, 0.0009512233664281666, 0.009406542405486107, 0.030650531873106956, 0.0022195212077349424, 0.016223642975091934, 0.05300427973270416, 0.001268297783099115, 0.0026422871742397547, 0.014479734003543854, 0.004650425631552935, 0.048829466104507446, 0.0025894413702189922, 0.011361834593117237, 0.011573217809200287, 0.012101675383746624, 0.0011626064078882337, 0.0006341488915495574, 0.012630132958292961, 0.01944723352789879, 0.18913491070270538, 0.00797970686107874, 0.057020556181669235, 0.025365956127643585, 0.03297574445605278, 0.012788670137524605, 0.012418749742209911, 0.014426887966692448, 0.035353802144527435, 0.009459388442337513, 0.02341066487133503, 0.07017914950847626, 0.060931142419576645, 0.2048300951719284, 0.09274427592754364, 0.010939069092273712, 0.03979284316301346, 0.011097606271505356, 0.011308989487588406, 0.23680177330970764, 0.7920519709587097, 0.005548803135752678, 0.31279394030570984, 0.019605770707130432, 0.2937166392803192, 0.017544787377119064, 0.010621994733810425, 0.005390265956521034, 0.24309042096138, 0.07937430590391159, 0.034878190606832504, 0.4129894971847534, 0.1412566751241684, 0.24811077117919922, 0.1590128391981125, 0.6761084198951721, 0.01569518633186817, 0.0599270723760128, 0.051418907940387726, 0.059662844985723495, 0.06965068727731705, 0.06811816245317459, 0.3922739624977112, 0.12017121911048889, 0.035353802144527435, 0.7559055089950562 ]
5
49
true
OCC(O)C1OC(C=Cc2ccccc2)OC1C(O)CO
[M+H]+
null
1,937.121826
1
[ 41.03858184814453, 43.01784133911133, 44.04948043823242, 56.04948043823242, 57.03348922729492, 57.069881439208984, 58.065128326416016, 59.08552932739258, 60.04439163208008, 60.080780029296875, 62.06003952026367, 69.03349304199219, 70.06513214111328, 72.04438781738281, 74.06004333496094, 76.07569122314453, 82.06513214111328, 84.04438781738281, 84.08078002929688, 86.06004333496094, 86.09642791748047, 91.05422973632812, 93.06987762451172, 98.06004333496094, 99.05529022216797, 100.03929901123047, 100.07569122314453, 101.07093811035156, 102.09133911132812, 103.08659362792969, 104.10698699951172, 112.07569122314453, 125.07093811035156, 127.08659362792969, 128.0706024169922, 129.06585693359375, 129.10223388671875, 130.0862579345703, 131.0814971923828, 131.11788940429688, 135.0804443359375, 138.09133911132812, 140.0706024169922, 143.0814971923828, 143.11788940429688, 145.09715270996094, 146.0924072265625, 147.11279296875, 150.09133911132812, 152.10699462890625, 167.0814971923828, 169.09715270996094, 169.133544921875, 171.11279296875, 172.10804748535156, 173.12844848632812, 173.1648406982422, 177.1597442626953, 178.0862579345703, 180.10191345214844, 186.1237030029297, 197.09207153320312, 199.10772705078125, 200.10296630859375, 201.1233673095703, 203.13902282714844, 215.11387634277344, 216.170654296875, 226.15499877929688, 228.13427734375, 228.170654296875, 230.14991760253906, 242.14991760253906, 256.1291809082031, 257.16082763671875, 258.14483642578125, 262.1549987792969, 263.1390075683594, 271.14007568359375, 273.1557312011719, 275.17138671875, 279.2026672363281, 280.1655578613281, 285.1557312011719, 299.17138671875, 300.1666259765625, 301.1870422363281, 302.1822814941406, 327.1662902832031, 329.18194580078125, 335.2289123535156, 342.2135925292969, 344.1928405761719, 355.1976013183594, 370.20849609375, 384.2241516113281, 385.2193908691406, 386.23980712890625, 387.23504638671875, 390.2135925292969, 391.1976013183594, 399.23504638671875, 406.172119140625, 408.1877746582031, 408.2241516113281, 410.2033996582031, 412.21905517578125, 414.2347106933594, 416.2503662109375, 418.2660217285156, 420.2816467285156, 421.1830139160156, 425.2143249511719, 427.2299499511719, 427.2663269042969, 429.24560546875, 431.2612609863281, 433.27691650390625, 435.2925720214844, 437.2758483886719, 455.2612609863281, 457.27691650390625, 463.2299499511719, 467.2612609863281, 469.27691650390625, 471.2925720214844, 473.3081970214844, 475.3238525390625, 476.2503662109375, 477.3395080566406, 479.2612609863281, 482.27215576171875, 491.2248840332031, 493.27691650390625, 495.25616455078125, 497.2718200683594, 499.2874755859375, 501.3031311035156, 503.3187561035156, 505.33441162109375, 514.29833984375, 519.2561645507812, 521.2717895507812, 543.2925415039062, 551.2936401367188, 553.3092651367188, 555.3248901367188, 557.340576171875, 559.2874755859375, 560.319091796875, 561.3031005859375, 563.3187866210938, 578.3296508789062, 582.3245849609375, 583.31982421875, 597.3355102539062, 598.3307495117188, 599.3511352539062, 601.3667602539062, 606.3245849609375, 608.3402099609375, 613.3667602539062, 621.3355102539062, 623.3511352539062, 625.3303833007812, 627.3460693359375, 627.3824462890625, 636.3463745117188, 638.362060546875, 639.3824462890625, 640.377685546875, 642.35693359375, 642.393310546875, 660.3715209960938, 665.3616943359375, 665.3980712890625, 666.393310546875, 667.3773803710938, 668.4089965820312, 676.34130859375, 677.3980712890625, 678.35693359375, 680.3726196289062, 682.3882446289062, 684.4038696289062, 686.4195556640625, 688.4351806640625, 690.4508666992188, 703.3773803710938, 705.3930053710938, 707.4086303710938, 708.3674926757812, 710.3831787109375, 711.414794921875, 712.3988037109375, 713.430419921875, 719.3471069335938, 725.39404296875, 727.4097290039062, 731.4410400390625, 733.4566650390625, 736.4351806640625, 751.4461059570312, 753.4617309570312, 756.4403076171875, 757.42431640625, 759.43994140625, 761.4556274414062, 774.4508666992188, 779.4410400390625, 781.4566650390625, 783.4722900390625, 793.4566650390625, 795.4722900390625, 796.4675903320312, 797.4879760742188, 798.4144897460938, 798.4832153320312, 800.4301147460938, 802.4457397460938, 810.4832153320312, 822.4832153320312, 823.4672241210938, 824.4624633789062, 824.4664916992188, 836.4301147460938, 836.4624633789062, 838.4781494140625, 840.46142578125, 840.4937744140625, 841.4930419921875, 842.47705078125, 844.4927368164062, 848.5240478515625, 850.5396728515625, 857.4879760742188, 859.5036010742188, 867.4722900390625, 878.5094604492188, 879.4359130859375, 880.5250854492188, 882.5407104492188, 883.4672241210938, 885.48291015625, 887.49853515625, 889.51416015625, 891.5298461914062, 893.5454711914062, 906.5043334960938, 908.52001953125, 910.53564453125, 912.55126953125, 921.5152587890625, 923.5308837890625, 923.5672607421875, 925.5465698242188, 931.4995727539062, 933.5152587890625, 935.5308837890625, 937.5465698242188, 939.5621948242188, 941.5778198242188, 943.593505859375, 945.609130859375, 953.5454711914062, 955.5611572265625, 957.5767822265625, 959.4945068359375, 959.5924072265625, 961.5101318359375, 963.5258178710938, 965.5414428710938, 967.55712890625, 969.57275390625, 971.5884399414062, 972.5877075195312, 973.6040649414062, 974.6033325195312, 980.5523681640625, 982.5679931640625, 984.5836791992188, 991.593505859375, 993.609130859375, 1006.6043701171875, 1008.6200561523438, 1010.6356811523438, 1012.5825805664062, 1029.609130859375, 1048.614990234375, 1050.630615234375, 1052.646240234375, 1054.661865234375, 1055.58837890625, 1057.60400390625, 1078.62548828125, 1080.64111328125, 1087.5894775390625, 1091.6207275390625, 1093.636474609375, 1095.652099609375, 1096.6513671875, 1097.6353759765625, 1097.667724609375, 1099.6510009765625, 1099.683349609375, 1101.698974609375, 1103.6571044921875, 1105.6728515625, 1112.646240234375, 1114.661865234375, 1116.6776123046875, 1135.683349609375, 1137.698974609375, 1140.64111328125, 1142.6568603515625, 1163.67822265625, 1165.6939697265625, 1186.6942138671875, 1188.7099609375, 1190.7255859375, 1210.7193603515625, 1226.689208984375, 1227.7459716796875, 1228.704833984375, 1230.720458984375, 1232.736083984375, 1234.7518310546875, 1238.7830810546875, 1240.7987060546875, 1251.7095947265625, 1253.7252197265625, 1255.7408447265625, 1260.7310791015625, 1294.7882080078125, 1295.772216796875, 1297.787841796875, 1312.7987060546875, 1333.8201904296875, 1338.7779541015625, 1340.793701171875, 1342.809326171875, 1374.810302734375, 1376.8260498046875, 1402.8416748046875, 1423.830810546875, 1440.8572998046875, 1444.8521728515625, 1446.867919921875, 1459.8631591796875, 1461.8787841796875, 1466.8365478515625, 1487.8944091796875, 1497.8787841796875, 1501.9100341796875, 1503.92578125, 1508.883544921875, 1523.8580322265625, 1525.9100341796875, 1527.8892822265625, 1529.905029296875, 1531.920654296875, 1533.936279296875, 1535.951904296875, 1537.967529296875, 1546.9315185546875, 1551.8892822265625, 1553.905029296875, 1593.936279296875, 1610.962890625, 1629.9686279296875, 1630.9638671875, 1636.942138671875, 1657.963623046875, 1659.979248046875, 1664.973388671875, 1666.989013671875, 1671.0203857421875, 1682, 1716.0167236328125, 1721.0108642578125, 1721.994873046875, 1739.0213623046875, 1758.0272216796875, 1760.0428466796875, 1762.0584716796875, 1764.07421875, 1765.000732421875, 1767.016357421875, 1769.031982421875, 1786.0220947265625, 1791.016357421875, 1792.0479736328125, 1793.031982421875, 1803.0487060546875, 1806.0272216796875, 1808.0428466796875, 1810.0584716796875, 1834.0220947265625, 1836.037841796875, 1838.053466796875, 1845.0592041015625, 1859.074951171875, 1860.07421875, 1876.069091796875, 1877.1007080078125, 1878.084716796875, 1881.0592041015625, 1885.090576171875, 1887.106201171875, 1894.1160888671875, 1895.111328125, 1919.111328125, 1920.0953369140625, 1937.121826171875 ]
[ 0.33768773078918457, 0.21250437200069427, 0.02675515227019787, 0.04072650894522667, 0.04757247492671013, 0.04254278913140297, 1, 0.04498777538537979, 0.3717080056667328, 0.03842123597860336, 0.03485853970050812, 0.12679007649421692, 0.049249038100242615, 0.07006636261940002, 0.019350331276655197, 0.0009081382886506617, 0.21662591397762299, 0.17862382531166077, 0.12909536063671112, 0.20887181162834167, 0.01830247975885868, 0.03164512664079666, 0.0025847014039754868, 0.10094306617975235, 0.052322737872600555, 0.024449877440929413, 0.5943415760993958, 0.19105833768844604, 0.017184771597385406, 0.04121550917625427, 0.038700662553310394, 0.4925602376461029, 0.010059378109872341, 0.018581906333565712, 0.21830247342586517, 0.10960531234741211, 0.1934334635734558, 0.00551868649199605, 0.04680405184626579, 0.014669926837086678, 0.08620328456163406, 0.27851903438568115, 0.04359063878655434, 0.23534753918647766, 0.053230877965688705, 0.17415298521518707, 0.00775410421192646, 0.033670973032712936, 0.0270345788449049, 0.11142158508300781, 0.002724414924159646, 0.004680405370891094, 0.12427523732185364, 0.05190359801054001, 0.13587146997451782, 0.0028641284443438053, 0.11959482729434967, 0.031575269997119904, 0.07334963232278824, 0.09228082746267319, 0.09416695684194565, 0.004750262014567852, 0.060356270521879196, 0.10688089579343796, 0.07048550248146057, 0.06804051995277405, 0.18875305354595184, 0.1054837554693222, 0.15319594740867615, 0.030597275123000145, 0.022913027554750443, 0.07083478569984436, 0.06538596004247665, 0.06077541038393974, 0.10227034240961075, 0.05127488821744919, 0.002025847090408206, 0.005378973204642534, 0.024310164153575897, 0.07006636261940002, 0.02137617953121662, 0.00013971359294373542, 0.0004889975534752011, 0.2615438401699066, 0.1469786912202835, 0.578973114490509, 0.08892770111560822, 0.10688089579343796, 0.03911980614066124, 0.058889277279376984, 0.022913027554750443, 0.2963325083255768, 0.4296891391277313, 0.09898708015680313, 0.5210618376731873, 0.16458261013031006, 0.26182326674461365, 0.007893817499279976, 0.1722668558359146, 0.011945512145757675, 0.07782046496868134, 0.030317848548293114, 0.0012574222637340426, 0.025008732452988625, 0.009290953166782856, 0.04994760826230049, 0.06175340712070465, 0.0033531261142343283, 0.03730352595448494, 0.03415997326374054, 0.03415997326374054, 0.04449877887964249, 0.09346839040517807, 0.020258469507098198, 0.006915822625160217, 0.2424030750989914, 0.1054837554693222, 0.04449877887964249, 0.04449877887964249, 0.03793223947286606, 0.004610548261553049, 0.012853650376200676, 0.045826055109500885, 0.055117011070251465, 0.056095004081726074, 0.024449877440929413, 0.04170450568199158, 0.045826055109500885, 0.07600419223308563, 0.045826055109500885, 0.033670973032712936, 0.2753056287765503, 0.0068459659814834595, 0.18463151156902313, 0.07768075168132782, 0.03297240659594536, 0.0031435557175427675, 0.05288159102201462, 0.053230877965688705, 0.053230877965688705, 0.049807894974946976, 0.05742228403687477, 0.08361858129501343, 0.04470834881067276, 0.20209570229053497, 0.3297240734100342, 0.4037722647190094, 0.2637093961238861, 0.022284317761659622, 0.13363604247570038, 0.39755502343177795, 0.05686343088746071, 0.13042263686656952, 0.18868319690227509, 0.15026196837425232, 0.19853301346302032, 0.15571078658103943, 0.05281173437833786, 0.026336010545492172, 0.06063569709658623, 0.03828152269124985, 0.009081383235752583, 0.06154383346438408, 0.5232273936271667, 0.29256024956703186, 0.07628361880779266, 0.13174991309642792, 0.12224938720464706, 0.2486901879310608, 0.012993363663554192, 0.2253580093383789, 0.13307718932628632, 0.15151938796043396, 0.04289207234978676, 0.05497729778289795, 0.05937827378511429, 0.15522179007530212, 0.22361159324645996, 0.14802654087543488, 0.32993364334106445, 0.11414600163698196, 0.10129234939813614, 0.37624868750572205, 0.5296542048454285, 0.3114914298057556, 0.4219350218772888, 0.2045406848192215, 0.32993364334106445, 0.061893120408058167, 0.07314006239175797, 0.03136570006608963, 0.042403072118759155, 0.04855047166347504, 0.041774362325668335, 0.10087320953607559, 0.1212015375494957, 0.02326231263577938, 0.0689486563205719, 0.12245895713567734, 0.02326231263577938, 0.02326231263577938, 0.29353824257850647, 0.1337757557630539, 0.07244149595499039, 0.08899755775928497, 0.14180928468704224, 0.05644429102540016, 0.04352078214287758, 0.08585400134325027, 0.11142158508300781, 0.15745721757411957, 0.10122249275445938, 0.08550471812486649, 0.3804400861263275, 0.166329026222229, 0.17589940130710602, 0.02829200215637684, 0.29884737730026245, 0.05651414766907692, 0.0743974819779396, 0.27488648891448975, 0.07104435563087463, 0.7699615955352783, 0.10464547574520111, 0.1162417009472847, 0.06175340712070465, 0.03884037584066391, 0.5780649781227112, 0.06901851296424866, 0.38861334323883057, 0.31966468691825867, 0.40998953580856323, 0.31260916590690613, 0.06175340712070465, 0.06175340712070465, 0.03129584342241287, 0.3108627200126648, 0.10157177597284317, 0.049877751618623734, 0.059448130428791046, 0.020887181162834167, 0.13307718932628632, 0.06245197355747223, 0.2475026249885559, 0.08159273117780685, 0.054208870977163315, 0.059448130428791046, 0.059448130428791046, 0.12490394711494446, 0.18246594071388245, 0.07404819875955582, 0.04219350218772888, 0.02263360098004341, 0.06077541038393974, 0.5477471351623535, 0.06566538661718369, 0.05120502784848213, 0.04191407561302185, 0.0833391547203064, 0.10869716852903366, 0.18560950458049774, 0.04505763202905655, 0.05120502784848213, 0.05120502784848213, 0.057911280542612076, 0.2627314031124115, 0.11253929138183594, 0.10045406967401505, 0.04135522246360779, 0.03939923271536827, 0.08976598083972931, 0.26678308844566345, 0.12043311446905136, 0.06014670059084892, 0.10045406967401505, 0.09214111417531967, 0.10045406967401505, 0.03332168981432915, 0.07055535912513733, 0.2556758522987366, 0.044568635523319244, 0.29207125306129456, 0.17876353859901428, 0.09682151675224304, 0.16870415210723877, 0.0887879878282547, 0.08445686101913452, 0.09158225357532501, 0.0671323761343956, 0.6738386154174805, 0.38281524181365967, 0.04435906559228897, 0.06985679268836975, 0.03590639308094978, 0.07006636261940002, 0.055466294288635254, 0.04855047166347504, 0.05805099382996559, 0.15934334695339203, 0.18246594071388245, 0.2645476758480072, 0.8160670399665833, 0.06342996656894684, 0.08808941394090652, 0.04855047166347504, 0.04855047166347504, 0.1937827467918396, 0.10045406967401505, 0.038700662553310394, 0.3153335750102997, 0.04016765579581261, 0.10017464309930801, 0.05553615093231201, 0.18190708756446838, 0.11093258857727051, 0.11666084825992584, 0.06468739360570908, 0.044568635523319244, 0.11351729184389114, 0.06028641387820244, 0.10883688181638718, 0.0441494919359684, 0.08585400134325027, 0.09765979647636414, 0.09535451978445053, 0.23094655573368073, 0.15962277352809906, 0.0441494919359684, 0.0441494919359684, 0.02458959072828293, 0.09535451978445053, 0.07069507241249084, 0.1023401990532875, 0.15836535394191742, 0.1279776394367218, 0.04540691524744034, 0.20013971626758575, 0.06818023324012756, 0.1537548005580902, 0.19944114983081818, 0.036535102874040604, 0.043311212211847305, 0.34683898091316223, 0.24987775087356567, 0.07481662929058075, 0.21620677411556244, 0.08578414469957352, 0.08438700437545776, 0.051065314561128616, 0.1370590329170227, 0.025637444108724594, 0.005029689054936171, 0.03136570006608963, 0.07998602837324142, 0.0639888197183609, 0.14355571568012238, 0.04848061501979828, 0.16604959964752197, 0.053580161184072495, 0.07579462230205536, 0.3579462170600891, 0.06405867636203766, 0.05427872762084007, 0.05427872762084007, 0.09186168015003204, 0.19517987966537476, 0.047921761870384216, 0.06852951645851135, 0.16081033647060394, 0.05567586421966553, 0.17436255514621735, 0.12015368789434433, 0.0689486563205719, 0.04198393225669861, 0.16528117656707764, 0.09074397385120392, 0.02829200215637684, 0.9479566812515259, 0.3358016014099121, 0.27705204486846924, 0.20349283516407013, 0.8232623338699341, 0.02675515227019787, 0.01585749164223671, 0.030247991904616356, 0.04275235906243324, 0.0608452670276165, 0.053230877965688705, 0.034928396344184875, 0.1365700364112854, 0.04568634182214737, 0.3265106678009033, 0.6707649230957031, 0.03814180940389633, 0.04184421896934509, 0.09123297035694122, 0.48152288794517517, 0.030317848548293114, 0.12029340118169785, 0.07565490901470184, 0.03981837257742882, 0.05211316794157028, 0.12196996062994003, 0.13440446555614471, 0.3921760320663452, 0.45246246457099915, 0.07286063581705093, 0.043311212211847305, 0.043311212211847305, 0.03660495951771736, 0.43625566363334656, 0.6234718561172485, 0.942158579826355, 0.42780300974845886 ]
5
49
true
CCC(C)C(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)CC)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)Cc1ccccc1)C(C)C
[M+H]+
Peptaibols
299.060791
-1
[ 63.96200180053711, 77.96600341796875, 92.0510025024414, 93.03500366210938, 95.05000305175781, 106.04100036621094, 107.03800201416016, 108.0459976196289, 117.0459976196289, 118.02999877929688, 120.0459976196289, 121.02999877929688, 123.04499816894531, 131.03799438476562, 132.02200317382812, 132.0330047607422, 142.04100036621094, 143.0489959716797, 144.0570068359375, 145.04100036621094, 149.0469970703125, 156.01199340820312, 158.0489959716797, 171.05599975585938, 197.0590057373047, 198.06700134277344, 199.0749969482422, 200.08299255371094, 208.08799743652344, 232.0760040283203, 233.08299255371094, 235.0989990234375, 299.05999755859375 ]
[ 0.03400000184774399, 0.039000000804662704, 0.03500000014901161, 0.061000000685453415, 0.009999999776482582, 0.01600000075995922, 0.03500000014901161, 0.028999999165534973, 0.2199999988079071, 0.0949999988079071, 0.03400000184774399, 0.10000000149011612, 0.02500000037252903, 0.057999998331069946, 0.014999999664723873, 0.01600000075995922, 0.37400001287460327, 0.0729999989271164, 1, 0.010999999940395355, 0.013000000268220901, 0.03099999949336052, 0.013000000268220901, 0.014999999664723873, 0.009999999776482582, 0.04800000041723251, 0.09700000286102295, 0.012000000104308128, 0.08799999952316284, 0.009999999776482582, 0.13199999928474426, 0.03700000047683716, 0.05999999865889549 ]
51
22
false
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
[M-H]-
Phenazine alkaloids
259.097595
-1
[ 41.00328826904297, 65.0396728515625, 67.0189437866211, 68.99819946289062, 71.01384735107422, 79.0189437866211, 81.03459167480469, 83.05023956298828, 95.01384735107422, 96.99311828613281, 99.00877380371094, 107.01384735107422, 109.02950286865234, 111.04515075683594, 113.06079864501953, 117.03459167480469, 119.05023956298828, 121.06588745117188, 123.04515075683594, 123.08154296875, 131.0502471923828, 135.00877380371094, 137.0244140625, 139.04006958007812, 141.05572509765625, 147.04515075683594, 149.06080627441406, 151.07644653320312, 161.06080627441406, 163.07644653320312, 173.06080627441406, 177.05572509765625, 177.09210205078125, 189.05572509765625, 191.0713653564453, 201.05572509765625, 201.09210205078125, 203.03497314453125, 203.0713653564453, 203.10775756835938, 205.05062866210938, 205.08702087402344, 207.0662841796875, 207.10267639160156, 213.09210205078125, 217.05062866210938, 219.0662841796875, 225.05572509765625, 227.0713653564453, 229.08702087402344, 231.0662841796875, 231.10267639160156, 233.08192443847656, 241.08702087402344, 243.0662841796875, 257.0819396972656, 259.09759521484375 ]
[ 0.0011333333095535636, 0.0033666666131466627, 0.00139999995008111, 0.0004333333345130086, 0.0012333333725109696, 0.002899999963119626, 0.02329999953508377, 0.00286666676402092, 0.007499999832361937, 0.0004333333345130086, 0.00026666666963137686, 0.013066667132079601, 0.10876666754484177, 0.042633332312107086, 0.007466666866093874, 0.03240000084042549, 0.021266667172312737, 0.10963333398103714, 0.006666666828095913, 0.06536666303873062, 0.012933333404362202, 0.024433333426713943, 0.027433333918452263, 0.005933333188295364, 0.003433333244174719, 0.016333334147930145, 0.09026666730642319, 0.08883333206176758, 0.0016333333915099502, 0.0019666666630655527, 0.0010666666785255075, 0.007433333434164524, 0.0008666666690260172, 0.0007666666642762721, 0.0008666666690260172, 0.0071000000461936, 0.0005666666547767818, 0.02186666615307331, 0.009866666980087757, 0.0005333333392627537, 0.008500000461935997, 0.0069333333522081375, 0.003100000089034438, 0.003566666739061475, 0.004866666626185179, 0.028699999675154686, 0.06289999932050705, 0.000699999975040555, 0.03946666792035103, 0.02563333325088024, 0.011966666206717491, 0.10563333332538605, 0.008100000210106373, 0.05420000106096268, 0.06336666643619537, 0.17473334074020386, 1 ]
5
49
true
Cc1coc2c1C(=O)C1(C)C(C)CCC3OC31C2=O
[M-H]-
Eremophilane sesquiterpenoids
307.117615
1
[ 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 47.012760162353516, 53.03858184814453, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.04914093017578, 61.028411865234375, 65.03858184814453, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.04914093017578, 71.08553314208984, 73.02841186523438, 73.06478881835938, 81.03349304199219, 83.04914093017578, 85.06478881835938, 95.01275634765625, 95.04914093017578, 97.06478881835938, 99.04405975341797, 101.05970764160156, 103.07536315917969, 105.09101104736328, 107.04914093017578, 113.05970764160156, 115.07536315917969, 117.09101104736328, 119.04914093017578, 121.06478881835938, 123.0076675415039, 123.04405975341797, 125.02332305908203, 125.05970764160156, 127.03897094726562, 127.07536315917969, 129.09100341796875, 135.0440673828125, 137.05970764160156, 139.03897094726562, 141.05462646484375, 147.0440673828125, 149.0233154296875, 149.05970764160156, 151.03897094726562, 151.0753631591797, 159.0440673828125, 161.0233154296875, 161.05970764160156, 163.03897094726562, 163.0753631591797, 165.0182342529297, 165.05462646484375, 167.0338897705078, 169.08592224121094, 171.00767517089844, 173.0233154296875, 175.00257873535156, 175.03897094726562, 177.0182342529297, 177.05462646484375, 179.0338897705078, 179.0702667236328, 181.04954528808594, 181.08592224121094, 183.065185546875, 183.1015625, 185.08084106445312, 187.00257873535156, 187.03897094726562, 187.0753631591797, 189.0182342529297, 189.05462646484375, 191.0338897705078, 191.0702667236328, 193.04954528808594, 195.065185546875, 197.08084106445312, 199.0753631591797, 201.0182342529297, 201.05462646484375, 201.09100341796875, 203.0338897705078, 203.0702667236328, 203.10665893554688, 205.04954528808594, 207.065185546875, 207.1015625, 209.08084106445312, 211.09649658203125, 213.05462646484375, 215.0702667236328, 217.08592224121094, 219.065185546875, 219.1015625, 227.0702667236328, 229.04954528808594, 229.08592224121094, 231.065185546875, 231.1015625, 233.08084106445312, 235.09649658203125, 237.1121368408203, 243.065185546875, 245.08084106445312, 247.09649658203125, 249.07574462890625, 249.1121368408203, 259.09649658203125, 261.07574462890625, 261.1121520996094, 263.0914001464844, 263.1277770996094, 265.1070556640625, 271.09649658203125, 275.0914001464844, 277.1070556640625, 279.1227111816406, 287.0914001464844, 289.1070556640625, 291.0863037109375, 303.0863037109375, 305.1019592285156, 307.11761474609375 ]
[ 0.05065498128533363, 0.10001341253519058, 0.028121786192059517, 0.09174229949712753, 0.005052085500210524, 0.010640676133334637, 0.04596056789159775, 0.024545088410377502, 0.01770465448498726, 0.03205615282058716, 0.05660124123096466, 0.12299369275569916, 0.15236732363700867, 0.009075870737433434, 0.08373943716287613, 0.015111547894775867, 0.011579559184610844, 0.014753878116607666, 0.006080386228859425, 0.04444047063589096, 0.028077077120542526, 0.008271113969385624, 0.0642017275094986, 0.03460455313324928, 0.011177180334925652, 0.03259265795350075, 0.00004470872227102518, 0.0012071355013176799, 0.00008941744454205036, 0.023516787216067314, 0.0010730093345046043, 0.000491795944981277, 0.00017883488908410072, 0.07005856931209564, 0.039656635373830795, 0.004873250611126423, 0.00013412616681307554, 0.01770465448498726, 0.00402378523722291, 0.00013412616681307554, 0.00040237850043922663, 0.00017883488908410072, 0.1816515475511551, 0.004113202448934317, 0.16913309693336487, 0.008494657464325428, 0.09286002069711685, 0.06844905763864517, 0.08060982823371887, 0.0017883488908410072, 0.016542227938771248, 0.293512761592865, 0.06894084811210632, 0.12768810987472534, 0.25260427594184875, 0.0695667713880539, 0.035319890826940536, 0.0444851778447628, 0.02002950757741928, 0.02557338960468769, 0.11432020366191864, 0.054634060710668564, 0.25336432456970215, 0.08481244742870331, 0.47368893027305603, 0.054052844643592834, 0.4160146713256836, 0.0642017275094986, 0.0379129983484745, 0.00004470872227102518, 0.00040237850043922663, 0.1208476796746254, 0.0364823192358017, 0.07354585081338882, 0.05932847410440445, 0.02727232128381729, 0.03710823878645897, 0.003487280337139964, 0.5247015953063965, 0.011579559184610844, 0.60933518409729, 0.149237722158432, 0.003755532670766115, 0.10694326460361481, 0.1444091796875, 0.11204005777835846, 0.0556623600423336, 0.3660750091075897, 0.0644252672791481, 0.09272588789463043, 0.29686591029167175, 0.4528546631336212, 0.008986453525722027, 0.07475298643112183, 0.0498502254486084, 0.06111682206392288, 0.06294988095760345, 0.12268073856830597, 0.15178611874580383, 0.013725577853620052, 0.03898600488901138, 0.19068270921707153, 0.09066928923130035, 0.09277059882879257, 0.013367908075451851, 0.2416059374809265, 0.0831582248210907, 0.0028613582253456116, 0.1669870764017105, 0.23539142310619354, 1, 0.005141503177583218, 0.024589797481894493, 0.012607859447598457, 0.012026646174490452, 0.13336612284183502, 0.03894129768013954, 0.007063978351652622, 0.044082801789045334, 0.017615236341953278, 0.010730093345046043, 0.1716814935207367, 0.00017883488908410072, 0.025841642171144485, 0.08879152685403824, 0.0057674250565469265, 0.01663164421916008, 0.043501585721969604, 0.18272455036640167 ]
5
49
true
COc1c(CC=C(C)COC(C)=O)c(O)cc2c1COC2=O
[M+H]+
Phthalide derivatives
426.300293
1
[ 55.05400085449219, 57.069801330566406, 65.03849792480469, 67.05419921875, 69.0333023071289, 69.06990051269531, 70.06510162353516, 72.04440307617188, 77.03849792480469, 79.05419921875, 80.04949951171875, 80.06179809570312, 81.05740356445312, 81.0698013305664, 82.06520080566406, 83.04910278320312, 84.08080291748047, 85.064697265625, 91.05419921875, 93.06990051269531, 94.06510162353516, 94.07749938964844, 95.04900360107422, 95.08550262451172, 96.08070373535156, 97.0645980834961, 98.09619903564453, 103.0541000366211, 105.0698013305664, 106.07779693603516, 107.04920196533203, 107.08540344238281, 109.1010971069336, 112.07550048828125, 114.09120178222656, 115.0541000366211, 116.06199645996094, 117.0698013305664, 118.07769775390625, 119.08550262451172, 121.0645980834961, 121.1010971069336, 123.08039855957031, 124.11260223388672, 128.06199645996094, 129.06979370117188, 130.07769775390625, 131.04949951171875, 131.0854034423828, 133.10130310058594, 141.06979370117188, 142.07760620117188, 143.0854034423828, 144.0565948486328, 144.09339904785156, 145.0648956298828, 145.1011962890625, 147.08050537109375, 148.1116943359375, 153.0699005126953, 154.077392578125, 155.0854949951172, 156.09280395507812, 157.10079956054688, 158.07260131835938, 159.08050537109375, 159.11700439453125, 160.08810424804688, 165.06979370117188, 166.07760620117188, 167.0854949951172, 168.09339904785156, 169.1011962890625, 170.10910034179688, 175.1121063232422, 178.07760620117188, 179.0854949951172, 180.0930938720703, 181.1009979248047, 183.11639404296875, 191.08509826660156, 192.0930938720703, 193.10110473632812, 195.11720275878906, 203.08470153808594, 204.093994140625, 205.10069274902344, 207.11659240722656, 217.10130310058594, 219.11709594726562, 231.11659240722656 ]
[ 0.022590959444642067, 0.026795199140906334, 0.03067729063332081, 0.798481822013855, 0.024470580741763115, 0.11255619674921036, 0.132033571600914, 0.047017861157655716, 0.13107259571552277, 0.5273644328117371, 0.09591124206781387, 0.021063510328531265, 0.12329611927270889, 0.5482149720191956, 0.045338891446590424, 0.13085010647773743, 0.7178246378898621, 0.1581326127052307, 0.8240717053413391, 0.3670941889286041, 0.042925551533699036, 0.025843780487775803, 0.0206581000238657, 0.08798597753047943, 0.19287626445293427, 0.018983229994773865, 0.02268105000257492, 0.08149124681949615, 1, 0.03701094910502434, 0.030903879553079605, 0.1826373040676117, 0.08379130065441132, 0.04303202033042908, 0.27352121472358704, 0.16011734306812286, 0.07004562020301819, 0.25480416417121887, 0.03571008890867233, 0.2840045094490051, 0.03744501993060112, 0.0610392689704895, 0.019611140713095665, 0.017747890204191208, 0.21175575256347656, 0.28164711594581604, 0.19159315526485443, 0.018707500770688057, 0.17525532841682434, 0.07769104838371277, 0.21163973212242126, 0.28661030530929565, 0.179852694272995, 0.01588328927755356, 0.036778900772333145, 0.04192636162042618, 0.12893635034561157, 0.029972949996590614, 0.016759619116783142, 0.08757784217596054, 0.061282239854335785, 0.1490730196237564, 0.06435351818799973, 0.08547435700893402, 0.020999349653720856, 0.021010270342230797, 0.02932319976389408, 0.02853148989379406, 0.11427339166402817, 0.0465824194252491, 0.09651867300271988, 0.05286693945527077, 0.09087161719799042, 0.019398190081119537, 0.022839389741420746, 0.0542660690844059, 0.10480702668428421, 0.04151685908436775, 0.07492826879024506, 0.025648590177297592, 0.049018971621990204, 0.049099501222372055, 0.052292268723249435, 0.032236140221357346, 0.029803680256009102, 0.02087513916194439, 0.03832818940281868, 0.03541934862732887, 0.04136398062109947, 0.022545909509062767, 0.027761630713939667 ]
69
17
false
CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C
[M+H]+
Piperidine alkaloids
750.407043
-1
[ 59.01499938964844, 71.04900360107422, 133.0469970703125, 133.05499267578125, 175.06100463867188, 176.06500244140625, 298.2879943847656 ]
[ 0.050999999046325684, 0.027000000700354576, 0.026000000536441803, 0.019999999552965164, 1, 0.05299999937415123, 0.014000000432133675 ]
24
25
false
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)OC(C)=O)CCC3(C)C5CC(O)C4C21O
[M-H]-
Steroidal alkaloids
323.148926
1
[ 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 45.069881439208984, 47.04914093017578, 55.054229736328125, 57.069881439208984, 59.04914093017578, 61.064788818359375, 69.06987762451172, 71.04914093017578, 73.06478881835938, 73.10118103027344, 75.08043670654297, 85.06478881835938, 87.04405975341797, 87.08043670654297, 89.05970764160156, 89.0960922241211, 95.04914093017578, 97.06478881835938, 99.08043670654297, 101.05970764160156, 101.0960922241211, 103.07536315917969, 105.09101104736328, 111.08043670654297, 113.05970764160156, 113.0960922241211, 115.07536315917969, 115.11174011230469, 117.09101104736328, 121.06478881835938, 123.04405975341797, 123.08043670654297, 125.05970764160156, 125.0960922241211, 127.07536315917969, 129.09100341796875, 131.10665893554688, 135.0804443359375, 137.05970764160156, 139.0753631591797, 139.1117401123047, 141.09100341796875, 143.10665893554688, 151.03897094726562, 153.05462646484375, 153.09100341796875, 155.0702667236328, 155.10665893554688, 157.08592224121094, 157.122314453125, 159.1015625, 161.05970764160156, 161.11721801757812, 163.03897094726562, 163.0753631591797, 165.05462646484375, 167.0338897705078, 167.0702667236328, 169.08592224121094, 171.1015625, 173.11721801757812, 175.03897094726562, 175.0753631591797, 177.05462646484375, 177.09100341796875, 179.0702667236328, 181.04954528808594, 181.08592224121094, 183.065185546875, 185.08084106445312, 187.03897094726562, 189.05462646484375, 191.0702667236328, 193.04954528808594, 193.08592224121094, 195.065185546875, 201.1121368408203, 207.065185546875, 209.08084106445312, 213.1121368408203, 217.08592224121094, 219.065185546875, 221.08084106445312, 221.11721801757812, 223.09649658203125, 223.13287353515625, 227.12779235839844, 231.065185546875, 233.04444885253906, 233.08084106445312, 235.0601043701172, 235.09649658203125, 235.13287353515625, 237.07574462890625, 237.1121368408203, 239.09140014648438, 239.12779235839844, 241.1070556640625, 241.1434326171875, 245.08084106445312, 247.0601043701172, 247.09649658203125, 249.07574462890625, 251.09140014648438, 251.12779235839844, 253.1070556640625, 255.12269592285156, 257.1383361816406, 259.09649658203125, 259.13287353515625, 261.07574462890625, 261.1121520996094, 261.1485290527344, 263.0914001464844, 263.1277770996094, 265.1070556640625, 267.1227111816406, 269.1383361816406, 273.1121520996094, 275.0914001464844, 275.1277770996094, 277.1070556640625, 277.1434326171875, 279.0863037109375, 279.1227111816406, 279.1590881347656, 281.1019592285156, 281.1383361816406, 283.11761474609375, 287.1277770996094, 289.1070556640625, 291.1227111816406, 293.1019592285156, 293.1383361816406, 295.11761474609375, 295.15399169921875, 297.1332702636719, 303.1227111816406, 305.1383361816406, 307.11761474609375, 321.1332702636719, 323.1488952636719 ]
[ 0.11598040908575058, 0.013591844588518143, 0.030231861397624016, 0.09894063323736191, 0.002398560754954815, 0.019738156348466873, 0.017539476975798607, 0.010693583637475967, 0.0043973615393042564, 0.00014991004718467593, 0.028133120387792587, 0.048670798540115356, 0.00014991004718467593, 0.018738755956292152, 0.0002498500980436802, 0.011493104510009289, 0.014841095544397831, 0.0036977813579142094, 0.03787727281451225, 0.01059364341199398, 0.03792724385857582, 0.15815511345863342, 0.3543873727321625, 0.024335399270057678, 0.10358785092830658, 0.0007995202904567122, 0.02053767815232277, 0.09619228541851044, 0.012392564676702023, 0.08504897356033325, 0.15890465676784515, 0.04337397590279579, 0.06840895116329193, 0.05636617913842201, 0.047671396285295486, 0.042624425143003464, 0.010143913328647614, 0.11548071354627609, 0.020337797701358795, 0.14491304755210876, 0.08554866909980774, 0.04307415708899498, 0.20592644810676575, 0.01284229476004839, 0.032280631363391876, 0.08939636498689651, 0.08359984308481216, 0.0010993403848260641, 0.022136718034744263, 0.01419148501008749, 0.015290825627744198, 0.03043174184858799, 0.030681591480970383, 0.033030182123184204, 0.06026384234428406, 0.03188087046146393, 0.01988806761801243, 0.12297621369361877, 0.04832100868225098, 0.25519686937332153, 0.01883869618177414, 0.100389763712883, 0.010743553750216961, 0.005946432240307331, 0.04822106659412384, 0.04782130569219589, 0.030681591480970383, 0.01384169515222311, 0.029832100495696068, 0.04677193611860275, 0.16320207715034485, 0.027783330529928207, 0.004347391426563263, 0.016490105539560318, 0.02868279069662094, 0.04917049780488014, 0.025084948167204857, 0.04917049780488014, 0.001249250490218401, 0.01983809657394886, 0.021087348461151123, 0.30996403098106384, 0.07365580648183823, 0.02598441019654274, 0.006496102549135685, 0.23525884747505188, 0.30231860280036926, 0.014141514897346497, 0.028882671147584915, 0.013641814701259136, 0.004847091622650623, 0.04922046884894371, 0.00954427383840084, 0.18943633139133453, 0.10063961893320084, 0.4128023087978363, 0.008944633416831493, 0.3735258877277374, 0.05091944709420204, 0.015290825627744198, 0.12047771364450455, 0.034079551696777344, 0.015940435230731964, 0.025034978985786438, 0.018239056691527367, 0.031231261789798737, 0.05401758849620819, 0.3283030092716217, 0.005596641916781664, 0.057565461844205856, 0.030281830579042435, 0.019238457083702087, 0.06281231343746185, 0.06151309236884117, 0.05356786027550697, 0.12187687307596207, 0.02053767815232277, 0.2004297375679016, 0.02158704772591591, 0.2191684991121292, 0.02633420005440712, 0.029832100495696068, 0.0239856094121933, 0.060363780707120895, 0.14396362006664276, 0.19433340430259705, 0.19748151302337646, 0.03892664238810539, 0.22691385447978973, 0.12227663397789001, 0.03313012048602104, 0.10463722050189972, 0.003597841365262866, 0.5912952423095703, 0.06900859624147415, 0.08185088634490967, 0.0032480512745678425, 0.037827301770448685, 0.061063360422849655, 0.10203877836465836, 0.003897661343216896, 0.01609034650027752, 0.43478912115097046, 0.07445532828569412, 0.17319607734680176, 1 ]
5
49
true
COc1cc(O)c2c(c1)CC(CC1CC(O)CC(C)O1)OC2=O
[M+H]+
Isocoumarins
333.207123
-1
[ 39.02402114868164, 41.00328826904297, 41.039669036865234, 43.01893997192383, 55.055320739746094, 57.03459167480469, 57.07096862792969, 59.013851165771484, 65.00328826904297, 65.0396728515625, 67.0189437866211, 67.0553207397461, 69.03459167480469, 69.07096862792969, 71.08661651611328, 81.03459167480469, 81.07096862792969, 83.01384735107422, 83.05023956298828, 85.02950286865234, 85.06588745117188, 87.08154296875, 97.06588745117188, 99.04515075683594, 101.06079864501953, 103.07644653320312, 111.08154296875, 113.06079864501953, 119.05023956298828, 121.06588745117188, 121.1022720336914, 123.08154296875, 125.06079864501953, 125.0971908569336, 127.07644653320312, 129.09210205078125, 135.08154296875, 137.09718322753906, 137.13357543945312, 139.04006958007812, 139.1128387451172, 141.05572509765625, 143.0713653564453, 145.08702087402344, 147.08154296875, 147.10267639160156, 151.1492156982422, 163.1492156982422, 165.1648712158203, 167.10775756835938, 173.13357543945312, 175.1128387451172, 175.1492156982422, 177.09210205078125, 177.1284942626953, 183.10267639160156, 185.09718322753906, 187.1128387451172, 189.1284942626953, 191.14413452148438, 193.12339782714844, 193.1597900390625, 197.11831665039062, 203.14413452148438, 205.1597900390625, 209.11831665039062, 209.15469360351562, 211.1128387451172, 211.13397216796875, 213.1284942626953, 213.1496124267578, 215.14413452148438, 217.12339782714844, 219.13905334472656, 221.15469360351562, 227.10775756835938, 229.12339782714844, 231.13905334472656, 233.11831665039062, 233.15469360351562, 235.13397216796875, 237.1496124267578, 239.16526794433594, 245.11831665039062, 247.13397216796875, 249.1496124267578, 251.16526794433594, 257.1183166503906, 263.1288757324219, 265.14453125, 267.1601867675781, 275.1288757324219, 277.14453125, 287.20166015625, 289.14453125, 289.180908203125, 291.1601867675781, 291.1965637207031, 293.17584228515625, 297.1860046386719, 299.165283203125, 301.180908203125, 303.1965637207031, 305.17584228515625, 305.21221923828125, 315.1965637207031, 317.17584228515625, 331.19146728515625, 333.2071228027344 ]
[ 0.006392328999936581, 0.13553735613822937, 0.0017479024827480316, 0.017329204827547073, 1, 0.04379744455218315, 0.00029964043642394245, 0.10502397269010544, 0.46114662289619446, 0.024220934137701988, 0.2463543713092804, 0.06287454813718796, 0.07046543806791306, 0.008290051482617855, 0.023671593517065048, 0.7060527205467224, 0.009888133965432644, 0.2724230885505676, 0.030163804069161415, 0.030862964689731598, 0.011685976758599281, 0.003945265896618366, 0.02811625972390175, 0.4811725914478302, 0.005043947137892246, 0.00019976028124801815, 0.008439872413873672, 0.0023971234913915396, 0.11875749379396439, 0.34099081158638, 0.023521773517131805, 0.3706052601337433, 0.03745505213737488, 0.06532161682844162, 0.030763084068894386, 0.012634837999939919, 0.06552137434482574, 0.08344986289739609, 0.0029964044224470854, 0.0011985617456957698, 0.01023771520704031, 0.0014482621336355805, 0.0019476627930998802, 0.0010986815905198455, 0.01103675551712513, 0.00009988014062400907, 0.00029964043642394245, 0.00029964043642394245, 0.0002497003588359803, 0.040051937103271484, 0.004544546362012625, 0.06622053682804108, 0.016679983586072922, 0.01383339986205101, 0.03585697337985039, 0.0051438272930681705, 0.011386336758732796, 0.03815421462059021, 0.03375948965549469, 0.15621253848075867, 0.01822812668979168, 0.06202556937932968, 0.0038953255861997604, 0.001298441900871694, 0.0215741116553545, 0.008639632724225521, 0.030613264068961143, 0.03500799089670181, 0.01992608793079853, 0.02661805786192417, 0.013433879241347313, 0.2651318311691284, 0.11201558262109756, 0.009988014586269855, 0.013883340172469616, 0.016280462965369225, 0.06147622689604759, 0.07915501296520233, 0.00883939303457737, 0.3501797914505005, 0.06991609930992126, 0.05148821324110031, 0.011685976758599281, 0.015631241723895073, 0.04239911958575249, 0.025219736620783806, 0.06731921434402466, 0.011136636137962341, 0.011436276137828827, 0.015181781724095345, 0.001548142172396183, 0.015531362034380436, 0.017329204827547073, 0.002546943724155426, 0.018627647310495377, 0.005942868534475565, 0.028615660965442657, 0.0064422693103551865, 0.02207351103425026, 0.018677586689591408, 0.010387535206973553, 0.043947264552116394, 0.006042748689651489, 0.015481422655284405, 0.0024470635689795017, 0.12979423999786377, 0.030713144689798355, 0.0023471834138035774, 0.5766580104827881 ]
5
49
true
C=C(C)C1CC2(C)C(C)CC(=O)CC2C(OC(=O)C=C(C)C)C1O
[M-H]-
Eremophilane sesquiterpenoids
581.150085
1
[ 31.017839431762695, 43.01784133911133, 45.03348922729492, 47.04914093017578, 57.03348922729492, 59.04914093017578, 61.028411865234375, 63.04405975341797, 68.99710845947266, 71.01275634765625, 73.02841186523438, 75.04405975341797, 77.05970764160156, 85.02841186523438, 87.04405975341797, 89.02332305908203, 91.03897094726562, 93.05461883544922, 101.02332305908203, 103.03897094726562, 105.05461883544922, 107.03388977050781, 107.07026672363281, 109.02841186523438, 111.04405975341797, 115.03897094726562, 115.07536315917969, 117.01824188232422, 117.05461883544922, 119.03388977050781, 119.07026672363281, 121.0495376586914, 123.04405975341797, 123.06519317626953, 129.0182342529297, 131.0338897705078, 133.04954528808594, 135.0440673828125, 135.065185546875, 137.0233154296875, 137.05970764160156, 141.0182342529297, 143.0338897705078, 145.04954528808594, 147.02879333496094, 147.065185546875, 149.04444885253906, 149.08084106445312, 151.0601043701172, 153.0182342529297, 153.07574462890625, 155.0338897705078, 157.01315307617188, 159.00767517089844, 159.02879333496094, 161.0233154296875, 161.04444885253906, 163.0601043701172, 165.07574462890625, 179.0338897705078, 179.0550079345703, 181.07066345214844, 189.0393524169922, 191.0550079345703, 193.07066345214844, 195.0863037109375, 203.0338897705078, 205.04954528808594, 205.07066345214844, 215.0338897705078, 217.04954528808594, 221.06558227539062, 223.0812225341797, 241.07066345214844, 253.091796875, 257.0444641113281, 259.0600891113281, 261.06048583984375, 263.0761413574219, 265.091796875, 267.1074523925781, 269.0444641113281, 269.1230773925781, 275.0550231933594, 277.091796875, 279.071044921875, 279.1074523925781, 281.0867004394531, 283.0448303222656, 283.10235595703125, 285.03936767578125, 285.06048583984375, 287.0550231933594, 289.0706481933594, 291.0863037109375, 293.0867004394531, 293.1019592285156, 295.0237121582031, 295.10235595703125, 297.03936767578125, 297.1180114746094, 299.0550231933594, 301.0706481933594, 303.0863037109375, 305.1019592285156, 309.06048583984375, 311.0761413574219, 313.0342712402344, 315.0499267578125, 317.0655822753906, 319.08123779296875, 327.0499267578125, 329.0655822753906, 331.08123779296875, 333.0968933105469, 343.0448303222656, 345.06048583984375, 357.06048583984375, 359.0761413574219, 361.091796875, 383.0761413574219, 385.091796875, 391.10235595703125, 399.071044921875, 401.0867004394531, 403.10235595703125, 403.1235046386719, 405.1180114746094, 407.1336669921875, 409.1493225097656, 415.06597900390625, 417.0816345214844, 419.0972595214844, 421.1129150390625, 423.1285705566406, 425.14422607421875, 429.0816345214844, 431.0972595214844, 433.1129150390625, 435.1285705566406, 437.14422607421875, 445.0765380859375, 447.0921936035156, 447.1133117675781, 449.12896728515625, 451.1235046386719, 457.0765380859375, 459.0921936035156, 461.10784912109375, 463.1235046386719, 465.1391296386719, 467.15478515625, 471.0921936035156, 471.1133117675781, 473.10784912109375, 473.12896728515625, 475.08709716796875, 477.1027526855469, 479.118408203125, 479.15478515625, 487.08709716796875, 489.1027526855469, 491.118408203125, 493.1340637207031, 495.1496887207031, 497.16534423828125, 499.1446228027344, 505.09765625, 507.1133117675781, 509.12896728515625, 511.1446228027344, 513.1602783203125, 519.1133422851562, 521.1289672851562, 523.1445922851562, 525.1602783203125, 535.1082153320312, 537.1239013671875, 539.1395263671875, 545.1289672851562, 551.1395263671875, 553.1551513671875, 563.1395263671875, 581.1500854492188 ]
[ 0.03451948240399361, 0.19490039348602295, 0.29657939076423645, 0.022177672013640404, 0.16877584159374237, 0.21532389521598816, 0.04354090988636017, 0.0006891366792842746, 0.009334669448435307, 0.0006264878902584314, 0.14352838695049286, 0.14678612351417542, 0.007455206010490656, 0.07593033462762833, 0.10293196141719818, 0.024746272712945938, 0.01578749530017376, 0.0068913670256733894, 0.004385415464639664, 0.02812930755317211, 0.019233178347349167, 0.0065781231969594955, 0.06922691315412521, 0.015098358504474163, 0.009585265070199966, 0.011590026319026947, 0.011777972802519798, 0.009710562415421009, 0.11859416216611862, 0.001315624569542706, 0.05406590551137924, 0.067347452044487, 0.01779225654900074, 0.0020674101542681456, 0.12272898107767105, 0.04535772278904915, 0.38510212302207947, 0.046297457069158554, 0.11865680664777756, 0.006828718353062868, 0.04159879684448242, 0.021175291389226913, 0.13456960022449493, 0.09384788572788239, 0.013469490222632885, 0.0810675323009491, 0.010274401865899563, 0.006014283746480942, 0.01090088952332735, 0.01597544178366661, 0.012529757805168629, 0.005450444761663675, 0.0332038588821888, 0.0029444932006299496, 0.05356471613049507, 0.003884224919602275, 0.05369001254439354, 0.11107630282640457, 0.06816188246011734, 0.06377647072076797, 0.015098358504474163, 0.052812930196523666, 0.0007517854683101177, 0.000877083046361804, 0.0011276782024651766, 0.0007517854683101177, 0.0068913670256733894, 0.03182558715343475, 0.0019421124598011374, 0.005387796089053154, 0.0024433028884232044, 0.016727227717638016, 0.023493297398090363, 0.046109508723020554, 0.04022052511572838, 0.016100740060210228, 0.07812304049730301, 0.004134820308536291, 0.024871569126844406, 0.027565468102693558, 0.025184813886880875, 0.06277409195899963, 0.012279163114726543, 0.01372008491307497, 0.0016288685146719217, 0.023743892088532448, 0.0016288685146719217, 0.011402079835534096, 0.00776844983920455, 0.05193584784865379, 0.12216514348983765, 0.046798646450042725, 0.8196341395378113, 0.0218017790466547, 0.04053376615047455, 0.021425886079669, 0.013908031396567822, 0.018731988966464996, 0.030823204666376114, 0.03264002129435539, 0.0333918072283268, 0.2172660082578659, 0.05074552074074745, 0.006327528040856123, 0.004009522497653961, 0.03602305427193642, 0.01879463717341423, 0.07705800980329514, 0.1196591928601265, 0.033642400056123734, 0.0033830346073955297, 0.016727227717638016, 0.09748151898384094, 0.022866807878017426, 0.004510712809860706, 0.007831098511815071, 0.044793885201215744, 0.008081694133579731, 0.006139581557363272, 0.031136449426412582, 0.06910161674022675, 0.07229670137166977, 0.03176293522119522, 0.018168149515986443, 0.4799523949623108, 0.13381782174110413, 0.003884224919602275, 0.025811301544308662, 0.030885854735970497, 0.032201480120420456, 0.03044731169939041, 0.35202354192733765, 1, 0.02192707732319832, 0.03539656847715378, 0.02593659982085228, 0.12323017418384552, 0.27853652834892273, 0.016100740060210228, 0.009021425619721413, 0.010023806244134903, 0.011402079835534096, 0.022490916773676872, 0.0032577370293438435, 0.029131688177585602, 0.006954015698283911, 0.0032577370293438435, 0.27615585923194885, 0.16056884825229645, 0.06747274845838547, 0.03890489786863327, 0.03721338137984276, 0.004510712809860706, 0.0016288685146719217, 0.0014409221475943923, 0.03451948240399361, 0.031199097633361816, 0.028191955760121346, 0.009459967724978924, 0.0036962786689400673, 0.0009397318353876472, 0.044292695820331573, 0.07730861008167267, 0.022678861394524574, 0.0011903269914910197, 0.06853777915239334, 0.006139581557363272, 0.00889612827450037, 0.6614459156990051, 0.12611201405525208, 0.002255356404930353, 0.09384788572788239, 0.053815312683582306, 0.032201480120420456, 0.013093597255647182, 0.11389549821615219, 0.024871569126844406, 0.048114269971847534, 0.032514721155166626, 0.016539281234145164, 0.025811301544308662, 0.06183435767889023, 0.24420498311519623, 0.7432652711868286 ]
5
49
true
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OCC(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)c12
[M+H]+
Flavones
597.179993
1
[ 69.03700256347656, 71.05000305175781, 71.05599975585938, 85.03199768066406, 121.03199768066406, 121.04399871826172, 122.03500366210938, 129.0570068359375, 129.06100463867188, 130.06300354003906, 147.06100463867188, 153.02699279785156, 177.06199645996094, 197.10699462890625, 203.04299926757812, 204.03700256347656, 204.0469970703125, 209.02499389648438, 209.0780029296875, 215.13099670410156, 229.09800720214844, 237.11399841308594, 241.09100341796875, 241.0970001220703, 241.1020050048828, 242.08700561523438, 247.14700317382812, 250.2030029296875, 255.11700439453125, 261.1189880371094, 261.1369934082031, 263.0580139160156, 269.0979919433594, 270.09600830078125, 270.1080017089844, 271.0840148925781, 271.10198974609375, 271.1199951171875, 273.1199951171875, 275.12701416015625, 283.10400390625, 285.1409912109375, 287.0539855957031, 287.0979919433594, 287.1109924316406, 288.0849914550781, 288.10400390625, 289.0679931640625, 289.0870056152344, 289.1180114746094, 289.14300537109375, 290.0769958496094, 290.0899963378906, 291.07598876953125, 291.10101318359375, 292.1579895019531, 292.2019958496094, 295.1830139160156, 296.1520080566406, 296.1650085449219, 296.2279968261719, 298.1650085449219, 298.2040100097656, 299.031005859375, 299.1520080566406, 299.1650085449219, 300.0840148925781, 300.1029968261719, 300.1090087890625, 301.0799865722656, 301.0929870605469, 301.125, 301.13800048828125, 301.2139892578125, 302.0780029296875, 302.09100341796875, 302.1289978027344, 302.1549987792969, 302.17401123046875, 303.052001953125, 303.0589904785156, 303.0719909667969, 303.09100341796875, 303.1099853515625, 303.1679992675781, 304.1369934082031, 305.0950012207031, 305.1080017089844, 305.1210021972656, 305.15301513671875, 315.1260070800781, 327.09600830078125, 328.09600830078125, 328.1090087890625, 328.135986328125, 329.0849914550781, 329.0979919433594, 329.1109924316406, 329.1180114746094, 331.0929870605469, 331.1929931640625, 332.0989990234375, 340.1780090332031, 340.18499755859375, 353.218994140625, 355.0920104980469, 373.2090148925781, 375.2120056152344, 375.24798583984375, 377.20599365234375, 379.09698486328125, 379.1189880371094, 387.1820068359375, 391.21600341796875, 391.260009765625, 393.2080078125, 393.2300109863281, 417.1310119628906, 589.1950073242188, 595.2750244140625, 595.302001953125, 595.3109741210938, 596.2369995117188, 596.3989868164062, 596.4349975585938, 597.2540283203125, 597.281005859375, 597.3170166015625, 597.343994140625, 597.3619995117188, 597.3800048828125, 597.3980102539062, 598.27197265625, 598.281005859375, 598.343994140625, 598.35302734375, 598.3800048828125, 598.3980102539062, 598.4249877929688, 599.2639770507812, 599.3270263671875, 599.35400390625, 599.3720092773438, 599.4080200195312, 600.2739868164062, 600.302001953125, 600.3560180664062, 600.3829956054688, 600.4459838867188, 601.2139892578125, 601.2319946289062, 601.2680053710938, 601.3040161132812, 601.322021484375, 601.3489990234375, 601.3670043945312, 601.3759765625, 601.3939819335938, 601.4119873046875, 601.4299926757812, 601.4400024414062, 602.1719970703125, 602.2620239257812, 602.2979736328125, 602.3159790039062, 602.333984375, 602.35302734375, 602.3889770507812, 602.4249877929688, 603.1580200195312, 603.176025390625, 603.2119750976562, 603.239013671875, 603.2839965820312, 603.302001953125, 603.3109741210938, 603.3480224609375, 603.3660278320312, 603.3839721679688, 603.4110107421875, 603.43798828125, 604.1799926757812, 604.1900024414062, 604.2080078125, 604.2260131835938, 604.2440185546875, 604.27099609375, 604.2979736328125, 604.3159790039062, 604.343994140625, 604.3889770507812, 604.406982421875, 604.4340209960938, 605.1859741210938, 605.2039794921875, 605.2319946289062, 605.25, 605.2680053710938, 605.31298828125, 605.3400268554688, 605.3579711914062, 605.3770141601562, 605.4310302734375, 605.4400024414062, 606.219970703125, 606.22900390625, 606.2470092773438, 606.2739868164062, 606.302001953125, 606.3200073242188, 606.3289794921875, 606.3560180664062, 606.3740234375, 607.2360229492188, 607.2639770507812, 607.291015625, 607.3090209960938, 607.3270263671875, 607.35400390625, 607.3629760742188, 607.3820190429688, 607.4000244140625, 608.2260131835938, 608.2630004882812, 608.3259887695312, 608.35400390625, 608.4359741210938, 609.2080078125, 609.27197265625, 609.2899780273438, 609.3259887695312, 609.35400390625, 609.3629760742188, 609.3720092773438, 609.3900146484375, 609.4169921875, 609.4359741210938, 610.291015625, 610.3460083007812, 610.35498046875, 610.3820190429688, 610.3909912109375, 610.427001953125, 611.14697265625, 611.1649780273438, 611.1740112304688, 611.1920166015625, 611.2109985351562, 611.2470092773438, 611.3289794921875, 611.3469848632812, 611.3560180664062, 611.375, 611.4199829101562, 612.1580200195312, 612.177001953125, 612.2039794921875, 613.1430053710938, 613.2979736328125 ]
[ 0.007000000216066837, 0.027000000700354576, 0.013000000268220901, 0.0729999989271164, 0.10700000077486038, 0.019999999552965164, 0.013000000268220901, 0.05299999937415123, 0.05299999937415123, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.11999999731779099, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.019999999552965164, 0.013000000268220901, 0.03999999910593033, 0.007000000216066837, 0.007000000216066837, 0.11299999803304672, 0.013000000268220901, 0.019999999552965164, 0.007000000216066837, 0.03999999910593033, 0.05299999937415123, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.013000000268220901, 0.2329999953508377, 0.16699999570846558, 0.05999999865889549, 0.08699999749660492, 0.14000000059604645, 0.18000000715255737, 0.007000000216066837, 0.007000000216066837, 0.04699999839067459, 0.04699999839067459, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.019999999552965164, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.019999999552965164, 0.007000000216066837, 0.027000000700354576, 0.007000000216066837, 0.007000000216066837, 0.746999979019165, 0.5929999947547913, 0.05299999937415123, 0.019999999552965164, 0.007000000216066837, 0.14000000059604645, 0.17299999296665192, 0.013000000268220901, 0.027000000700354576, 0.027000000700354576, 0.007000000216066837, 0.007000000216066837, 0.032999999821186066, 0.03999999910593033, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.027000000700354576, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 1, 0.15299999713897705, 0.13300000131130219, 0.013000000268220901, 0.013000000268220901, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.032999999821186066, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.013000000268220901, 0.019999999552965164, 0.032999999821186066, 0.019999999552965164, 0.032999999821186066, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.027000000700354576, 0.007000000216066837, 0.027000000700354576, 0.013000000268220901, 0.019999999552965164, 0.007000000216066837, 0.013000000268220901, 0.013000000268220901, 0.019999999552965164, 0.007000000216066837, 0.027000000700354576, 0.007000000216066837, 0.007000000216066837, 0.019999999552965164, 0.027000000700354576, 0.03999999910593033, 0.013000000268220901, 0.007000000216066837, 0.027000000700354576, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.019999999552965164, 0.013000000268220901, 0.019999999552965164, 0.013000000268220901, 0.03999999910593033, 0.007000000216066837, 0.007000000216066837, 0.032999999821186066, 0.0729999989271164, 0.11299999803304672, 0.019999999552965164, 0.032999999821186066, 0.032999999821186066, 0.027000000700354576, 0.019999999552965164, 0.013000000268220901, 0.019999999552965164, 0.007000000216066837, 0.013000000268220901, 0.013000000268220901, 0.013000000268220901, 0.027000000700354576, 0.03999999910593033, 0.013000000268220901, 0.007000000216066837, 0.013000000268220901, 0.007000000216066837, 0.03999999910593033, 0.013000000268220901, 0.013000000268220901, 0.032999999821186066, 0.019999999552965164, 0.032999999821186066, 0.027000000700354576, 0.032999999821186066, 0.013000000268220901, 0.032999999821186066, 0.019999999552965164, 0.013000000268220901, 0.013000000268220901, 0.013000000268220901, 0.013000000268220901, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.019999999552965164, 0.03999999910593033, 0.03999999910593033, 0.027000000700354576, 0.013000000268220901, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.019999999552965164, 0.019999999552965164, 0.013000000268220901, 0.019999999552965164, 0.007000000216066837, 0.007000000216066837, 0.027000000700354576, 0.03999999910593033, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.013000000268220901, 0.007000000216066837, 0.027000000700354576, 0.027000000700354576, 0.027000000700354576, 0.019999999552965164, 0.013000000268220901, 0.019999999552965164, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.013000000268220901, 0.013000000268220901, 0.007000000216066837, 0.019999999552965164, 0.07999999821186066, 0.07999999821186066, 0.10700000077486038, 0.027000000700354576, 0.032999999821186066, 0.007000000216066837, 0.019999999552965164, 0.019999999552965164, 0.013000000268220901, 0.013000000268220901, 0.027000000700354576, 0.019999999552965164, 0.027000000700354576, 0.007000000216066837, 0.007000000216066837 ]
14
37
false
CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O
[M+H]+
Flavanones
301.143433
1
[ 50.07044982910156, 50.425262451171875, 53.002906799316406, 53.039310455322266, 53.93985366821289, 55.01859664916992, 55.055030822753906, 55.29281234741211, 55.93513488769531, 56.05019760131836, 56.94295883178711, 57.070613861083984, 57.935543060302734, 58.065860748291016, 58.99576187133789, 59.04986572265625, 59.19579315185547, 61.0113639831543, 61.181663513183594, 61.308963775634766, 61.760475158691406, 61.91996383666992, 62.01042556762695, 62.015010833740234, 62.019195556640625, 62.02188491821289, 62.62531280517578, 63.00718307495117, 63.0225830078125, 63.026981353759766, 63.99834442138672, 65.03929901123047, 65.4063491821289, 65.85220336914062, 67.05493927001953, 67.7391357421875, 68.96321105957031, 68.99772644042969, 69.03413391113281, 69.0705795288086, 69.29048919677734, 69.79863739013672, 69.93463134765625, 69.95072174072266, 70.0657730102539, 70.59237670898438, 70.94243621826172, 70.95663452148438, 70.95854187011719, 70.9604721069336, 71.0498275756836, 71.08626556396484, 71.9299545288086, 71.93206787109375, 72.0450668334961, 72.08152770996094, 72.79074096679688, 72.9377670288086, 73.94550323486328, 74.17343139648438, 74.95343017578125, 75.69330596923828, 75.89644622802734, 75.94060516357422, 77.3604965209961, 77.71444702148438, 77.74192810058594, 78.04695892333984, 78.1800308227539, 79.02180480957031, 79.0547866821289, 80.02517700195312, 81.03404998779297, 81.07048797607422, 82.11893463134766, 82.54153442382812, 83.01335906982422, 83.0496597290039, 83.08612060546875, 85.10176086425781, 86.060546875, 86.09701538085938, 86.10454559326172, 86.42115020751953, 86.95335388183594, 87.49744415283203, 87.90021514892578, 87.90695190429688, 87.94509887695312, 87.96115112304688, 88.91478729248047, 88.95291900634766, 88.96884155273438, 89.06018829345703, 89.94039154052734, 89.96405029296875, 90.35790252685547, 90.94816589355469, 91.05472564697266, 91.94863891601562, 91.95591735839844, 92.05803680419922, 92.06086730957031, 93.03390502929688, 93.07046508789062, 94.72518157958984, 95.0495834350586, 95.08592224121094, 96.05747985839844, 97.06522369384766, 98.03652954101562, 98.09691619873047, 98.97573852539062, 100.03981018066406, 100.07632446289062, 100.08706665039062, 100.11260986328125, 102.05518341064453, 102.929931640625, 102.94801330566406, 103.0545883178711, 103.92216491699219, 104.05856323242188, 104.06239318847656, 104.07095336914062, 104.90930938720703, 104.96367645263672, 105.0339584350586, 105.06635284423828, 105.07026672363281, 105.0738754272461, 105.9173812866211, 105.93506622314453, 105.97140502929688, 106.07354736328125, 106.92515563964844, 107.04944610595703, 107.08601379394531, 107.95073699951172, 108.95855712890625, 109.0289535522461, 109.0650634765625, 109.10152435302734, 111.04434204101562, 113.02374267578125, 114.94815063476562, 115.05448913574219, 116.07095336914062, 116.92974090576172, 116.98628234863281, 117.07003021240234, 117.917236328125, 117.93494415283203, 118.925048828125, 118.929931640625, 118.94261169433594, 119.04931640625, 119.0858383178711, 119.93305969238281, 119.95662689208984, 120.08106994628906, 120.74140930175781, 120.94071197509766, 120.95835876464844, 121.06501007080078, 121.1013412475586, 121.7458267211914, 122.0680923461914, 122.94091033935547, 122.97389221191406, 123.04414367675781, 123.08058166503906, 123.92766571044922, 123.94544219970703, 124.0520248413086, 124.27938842773438, 124.31444549560547, 124.93550872802734, 125.05980682373047, 125.96121978759766, 126.87545013427734, 128.0623016357422, 128.70343017578125, 128.8048095703125, 129.0701141357422, 130.96292114257812, 130.99017333984375, 131.04934692382812, 131.0858612060547, 131.9614715576172, 132.94044494628906, 132.958251953125, 133.93235778808594, 133.94837951660156, 133.9616241455078, 133.96640014648438, 134.91978454589844, 134.94012451171875, 134.95614624023438, 135.04408264160156, 135.08023071289062, 135.11695861816406, 135.92758178710938, 135.94549560546875, 136.53179931640625, 136.93539428710938, 136.95323181152344, 137.02340698242188, 137.05972290039062, 138.9510955810547, 139.0390167236328, 139.07530212402344, 140.07090759277344, 141.06983947753906, 143.085693359375, 145.0651092529297, 146.91854858398438, 146.93170166015625, 146.97616577148438, 147.92755126953125, 148.9718017578125, 149.05975341796875, 149.961181640625, 149.9726104736328, 150.95106506347656, 150.96875, 151.03915405273438, 151.07568359375, 151.95892333984375, 151.9694061279297, 152.04681396484375, 152.0619354248047, 152.95152282714844, 152.9666290283203, 153.05479431152344, 153.0697479248047, 153.56410217285156, 153.9380340576172, 153.95936584472656, 154.02610778808594, 154.05813598632812, 155.08555603027344, 155.95489501953125, 156.0570526123047, 157.06504821777344, 160.93539428710938, 161.0599822998047, 162.95101928710938, 162.96897888183594, 163.0388641357422, 163.07545471191406, 164.96694946289062, 164.98526000976562, 165.0546875, 165.06983947753906, 165.93817138671875, 166.0579376220703, 166.0775909423828, 166.98228454589844, 167.03384399414062, 167.0420684814453, 167.0703582763672, 167.0856170654297, 167.40545654296875, 167.9717254638672, 168.03726196289062, 168.07809448242188, 168.67604064941406, 168.7019500732422, 168.92539978027344, 168.96163940429688, 168.97935485839844, 169.0646514892578, 170.96188354492188, 171.08045959472656, 171.9005584716797, 173.06033325195312, 175.94252014160156, 175.9588165283203, 176.93017578125, 176.9503936767578, 177.05450439453125, 177.07025146484375, 177.9380340576172, 178.0626220703125, 178.07798767089844, 178.946044921875, 178.9659423828125, 179.0806884765625, 179.8907928466797, 180.0416259765625, 180.88803100585938, 180.96157836914062, 180.9989013671875, 181.0443878173828, 181.0647735595703, 182.02096557617188, 182.07200622558594, 183.08041381835938, 183.94920349121094, 184.6371307373047, 185.94912719726562, 186.1632537841797, 186.93603515625, 187.16722106933594, 189.05450439453125, 190.0625762939453, 190.96629333496094, 191.0703125, 192.00338745117188, 192.9615936279297, 193.0496826171875, 193.10096740722656, 193.953369140625, 193.96270751953125, 194.0531463623047, 194.07264709472656, 195.02911376953125, 195.0651397705078, 195.08030700683594, 195.85745239257812, 195.89671325683594, 195.94863891601562, 196.06837463378906, 196.08421325683594, 197.04464721679688, 197.0707550048828, 198.0522918701172, 199.0560302734375, 200.0317840576172, 202.07723999023438, 205.08619689941406, 205.10098266601562, 206.8675994873047, 207.06541442871094, 207.0803985595703, 208.0883331298828, 208.97637939453125, 209.09523010253906, 210.97210693359375, 211.07518005371094, 211.97486877441406, 213.86767578125, 215.90087890625, 219.90069580078125, 219.92706298828125, 220.90316772460938, 222.10208129882812, 222.89852905273438, 223.07550048828125, 224.0821533203125, 224.87786865234375, 236.08287048339844, 238.097412109375, 238.9141845703125, 239.07069396972656, 239.8269805908203, 240.23193359375, 240.90902709960938, 250.60830688476562, 251.07029724121094, 251.1071319580078, 252.07550048828125, 252.11056518554688, 253.08642578125, 262.6153869628906, 265.0849304199219, 266.0929870605469, 267.0653991699219, 267.1007080078125, 268.07525634765625, 268.10748291015625, 268.5067138671875, 269.1175537109375, 270.97564697265625, 287.0423278808594, 288.368408203125, 302.21148681640625, 309.2871398925781 ]
[ 0.0005846900166943669, 0.0012579200556501746, 0.0008866399875842035, 0.002755850087851286, 0.00728012016043067, 0.005994770210236311, 0.006240000016987324, 0.0015203499933704734, 0.21237389743328094, 0.0010210600448772311, 0.019978530704975128, 0.03847423940896988, 0.003128610085695982, 0.03226941078901291, 0.005672070197761059, 0.001004229998216033, 0.0005813700263388455, 1, 0.0005460599786601961, 0.002539640059694648, 0.0019727100152522326, 0.0018976599676534534, 0.0015402899589389563, 0.004916110076010227, 0.5595587491989136, 0.0013161799870431423, 0.0010673899669200182, 0.0014807600528001785, 0.0013807700015604496, 0.0368318110704422, 0.0016206499421969056, 0.020467689260840416, 0.0010100699728354812, 0.0004601599939633161, 0.013464920222759247, 0.0030708799604326487, 0.003954309970140457, 0.001201509963721037, 0.0012140499893575907, 0.00759040005505085, 0.00218190997838974, 0.001783519983291626, 0.002496609929949045, 0.0021029699128121138, 0.0009718399960547686, 0.0019259799737483263, 0.013796449638903141, 0.002438080031424761, 0.09728351980447769, 0.002129669999703765, 0.0020387000404298306, 0.009904789738357067, 0.150236114859581, 0.0019976699259132147, 0.0018737900536507368, 0.0006981699843890965, 0.001994580030441284, 0.2749723792076111, 0.03872422128915787, 0.0012433100491762161, 0.009462730027735233, 0.0009962000185623765, 0.000497629982419312, 0.0018044100143015385, 0.0016876800218597054, 0.0017865699483081698, 0.001296960050240159, 0.0020764200016856194, 0.0012823300203308463, 0.05349047854542732, 0.022564420476555824, 0.0005956299719400704, 0.0012117399601265788, 0.013950110413134098, 0.0025504198856651783, 0.0014783800579607487, 0.05622820928692818, 0.004700920078903437, 0.0020314499270170927, 0.004285879898816347, 0.0007115899934433401, 0.00394691014662385, 0.0005317800096236169, 0.0021758100483566523, 0.0014372100122272968, 0.0018922099843621254, 0.0013219499960541725, 0.0731302872300148, 0.0022451800759881735, 0.0037961099296808243, 0.012925360351800919, 0.02037614956498146, 0.013443689793348312, 0.0074178799986839294, 0.1090397983789444, 0.0022549598943442106, 0.0009911200031638145, 0.3702857792377472, 0.5768398642539978, 0.0029143199790269136, 0.0034278701059520245, 0.0499269999563694, 0.0007727299816906452, 0.0007131299935281277, 0.0037955099251121283, 0.0023526600562036037, 0.00687415013089776, 0.008944709785282612, 0.0034054399002343416, 0.0007948100101202726, 0.000616599980276078, 0.0007124000112526119, 0.0024760100059211254, 0.0023066699504852295, 0.0005811299779452384, 0.000484070013044402, 0.0008881899993866682, 0.0009318100055679679, 0.0025052600540220737, 0.03651595115661621, 0.00903782993555069, 0.006760660093277693, 0.0008434199844487011, 0.00621616980060935, 0.0010910900309681892, 0.0010067400289699435, 0.04289313033223152, 0.004558850079774857, 0.0009820599807426333, 0.04961292818188667, 0.0008469499880447984, 0.1907060742378235, 0.039655618369579315, 0.010678820312023163, 0.0010500299977138638, 0.021360600367188454, 0.0070442198775708675, 0.002037320053204894, 0.04149087890982628, 0.048423878848552704, 0.001039130031131208, 0.011816009879112244, 0.0022347799967974424, 0.0024352099280804396, 0.0006343799759633839, 0.005530910100787878, 0.01673123985528946, 0.0012928999494761229, 0.018225569278001785, 0.0016794699477031827, 0.012757539749145508, 0.09011127054691315, 0.006969530135393143, 0.3639770448207855, 0.00544585008174181, 0.014785540290176868, 0.0012311700265854597, 0.0007818100275471807, 0.002024879911914468, 0.0019526300020515919, 0.0023499999660998583, 0.0013241299893707037, 0.053329579532146454, 0.008592139929533005, 0.013379859738051891, 0.0006803600117564201, 0.0018165999790653586, 0.0006379500264301896, 0.002578350016847253, 0.0025411699898540974, 0.007760209962725639, 0.0007327800267376006, 0.022612400352954865, 0.005746480077505112, 0.027028199285268784, 0.0015362600097432733, 0.0005389499710872769, 0.022037290036678314, 0.003971999976783991, 0.007681860122829676, 0.0015240199863910675, 0.007144299801439047, 0.0007212400087155402, 0.0011447699507698417, 0.003992840182036161, 0.03568233922123909, 0.0012954199919477105, 0.006224129814654589, 0.0008437299984507263, 0.001905329991132021, 0.004332010168582201, 0.541917085647583, 0.001170060015283525, 0.045987699180841446, 0.001856100047007203, 0.004002309869974852, 0.006255920045077801, 0.0006591500132344663, 0.11433505266904831, 0.0011053599882870913, 0.0010064400266855955, 0.0005827100249007344, 0.12528137862682343, 0.0005441600224003196, 0.0015927599743008614, 0.1955888718366623, 0.005652769934386015, 0.0009300099918618798, 0.027867989614605904, 0.018540579825639725, 0.020059829577803612, 0.01652885042130947, 0.000557939987629652, 0.004556260071694851, 0.0006319999811239541, 0.002174810040742159, 0.0014000999508425593, 0.000524090020917356, 0.05550763010978699, 0.0045110201463103294, 0.8227914571762085, 0.0031384099274873734, 0.017347009852528572, 0.00706487987190485, 0.09885281324386597, 0.49883726239204407, 0.003531340043991804, 0.002313199918717146, 0.06697718054056168, 0.0039429799653589725, 0.03807513043284416, 0.010622690431773663, 0.00601988984271884, 0.07818283140659332, 0.01841329038143158, 0.0037510499823838472, 0.0029921100940555334, 0.042770400643348694, 0.012175340205430984, 0.0009892400121316314, 0.0007100300281308591, 0.0011009499430656433, 0.0005391900194808841, 0.002277489984408021, 0.0009692999883554876, 0.0941983088850975, 0.0007110000005923212, 0.06331977248191833, 0.005871419794857502, 0.0008636100101284683, 0.0022726000752300024, 0.0018015799578279257, 0.016614630818367004, 0.010731049813330173, 0.02979237027466297, 0.04948832094669342, 0.0007459099870175123, 0.006555640138685703, 0.14225293695926666, 0.12697826325893402, 0.0008732600254006684, 0.025837039574980736, 0.02829200029373169, 0.001133739948272705, 0.0013864999637007713, 0.008909869939088821, 0.011330479755997658, 0.001708570052869618, 0.0027579700108617544, 0.0014610199723392725, 0.025501970201730728, 0.006518030073493719, 0.0010536200134083629, 0.0006875600083731115, 0.0020760500337928534, 0.0033126201014965773, 0.0023263399489223957, 0.001680550049059093, 0.010812190361320972, 0.007397709880024195, 0.004444850143045187, 0.013794000260531902, 0.0007309700013138354, 0.05967231094837189, 0.0026496900245547295, 0.013669289648532867, 0.128503680229187, 0.005884320009499788, 0.0010126499691978097, 0.0024620199110358953, 0.04733484983444214, 0.02944326028227806, 0.11279928684234619, 0.0008244899800047278, 0.0015067399945110083, 0.0012440100545063615, 0.0051188101060688496, 0.0007598500233143568, 0.0006979500176385045, 0.010881859809160233, 0.0015284999972209334, 0.002124170074239373, 0.002292440040037036, 0.002692159963771701, 0.0023625600151717663, 0.0008015300263650715, 0.009006439708173275, 0.01096372026950121, 0.03895337134599686, 0.002545469906181097, 0.2629338502883911, 0.0012625199742615223, 0.0020320299081504345, 0.0013630399480462074, 0.0024442600551992655, 0.000985180027782917, 0.002821010071784258, 0.001256900024600327, 0.17078684270381927, 0.007580209989100695, 0.01683739945292473, 0.001693689962849021, 0.058310698717832565, 0.02902502939105034, 0.0010991400340572, 0.0009974599815905094, 0.0005867599975317717, 0.008451960049569607, 0.0006108299712650478, 0.002341619925573468, 0.0006973400013521314, 0.002447660081088543, 0.0011745099909603596, 0.0018145600333809853, 0.0006358600221574306, 0.002160470001399517, 0.000911790004465729, 0.00333044002763927, 0.0005434000049717724, 0.12290100753307343, 0.0006745100254192948, 0.0018456500256434083, 0.006134800147265196, 0.0006679500220343471, 0.006522439885884523, 0.0024099200963974, 0.001686739968135953, 0.0007992199971340597, 0.002742090029641986, 0.0042827799916267395, 0.0006974000134505332, 0.000643510022200644, 0.0006265299743972719, 0.000650610018055886, 0.0017491299659013748, 0.0007040200289338827, 0.002999919932335615, 0.004559659864753485, 0.0029739700257778168, 0.002874729922041297, 0.0009734799969010055, 0.004325559828430414, 0.0005240400205366313, 0.0006841500289738178, 0.0008317999891005456, 0.0017668999498710036, 0.0007005700026638806, 0.009214820340275764, 0.0019785501062870026, 0.007507460191845894, 0.0016306700417771935, 0.0006305400165729225, 0.0028924099169671535, 0.0008459900273010135, 0.0007328700157813728, 0.002032390097156167, 0.001202340004965663, 0.0009516500285826623, 0.0024823900312185287 ]
56
9
false
COc1c(C)c(O)c(C)c(O)c1C(=O)CCc1ccccc1
[M+H]+
Chalcones
751.329712
1
[ 53.03858184814453, 65.00218963623047, 67.01783752441406, 69.03349304199219, 71.01275634765625, 72.08078002929688, 77.00218963623047, 79.01783752441406, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.01275634765625, 83.04914093017578, 84.00800323486328, 85.02841186523438, 86.09642791748047, 91.05422973632812, 93.06987762451172, 95.01275634765625, 95.04914093017578, 97.07601928710938, 98.06004333496094, 99.09166717529297, 100.07569122314453, 101.1073226928711, 103.05422973632812, 103.12297058105469, 105.06987762451172, 107.01275634765625, 109.02841186523438, 111.04405975341797, 112.07569122314453, 113.05970764160156, 114.09133911132812, 115.07536315917969, 117.09101104736328, 120.08078002929688, 121.02841186523438, 123.04405975341797, 125.07093811035156, 127.08659362792969, 129.10223388671875, 131.04913330078125, 131.11788940429688, 133.06478881835938, 135.00767517089844, 137.0233154296875, 139.03897094726562, 139.0865936279297, 140.0818328857422, 141.05462646484375, 141.10223388671875, 143.0702667236328, 143.11788940429688, 145.08592224121094, 147.0440673828125, 148.07568359375, 149.05970764160156, 151.0753631591797, 153.06585693359375, 153.09100341796875, 154.04986572265625, 154.0974884033203, 155.0814971923828, 156.11314392089844, 157.09715270996094, 157.122314453125, 158.1287841796875, 159.11279296875, 162.01856994628906, 164.0342254638672, 164.0706024169922, 166.04986572265625, 166.0862579345703, 168.06552124023438, 168.10191345214844, 169.09715270996094, 170.0811767578125, 170.0924072265625, 170.1175537109375, 171.11279296875, 172.09681701660156, 172.10804748535156, 172.13320922851562, 174.1237030029297, 182.0924072265625, 184.10804748535156, 186.1237030029297, 188.0342254638672, 188.13934326171875, 190.04986572265625, 192.0291290283203, 192.06552124023438, 194.04478454589844, 194.0811767578125, 196.0604248046875, 196.09681701660156, 197.10330200195312, 198.07608032226562, 198.1124725341797, 199.11895751953125, 200.09173583984375, 200.12811279296875, 201.1345977783203, 202.1073760986328, 203.15025329589844, 206.0811767578125, 208.09681701660156, 210.1124725341797, 211.0713348388672, 212.10296630859375, 212.12811279296875, 214.11862182617188, 214.14376831054688, 216.159423828125, 217.02438354492188, 220.09681701660156, 221.05567932128906, 223.0713348388672, 225.08697509765625, 225.0982208251953, 227.10263061523438, 229.1295166015625, 231.13392639160156, 237.08697509765625, 239.10263061523438, 263.1026306152344, 265.1182861328125, 267.1339416503906, 269.1495666503906, 271.16522216796875, 273.1808776855469, 277.1182861328125, 279.1339416503906, 280.1291809082031, 288.0978698730469, 290.113525390625, 292.1291809082031, 294.14483642578125, 296.1604919433594, 298.1761169433594, 300.1917724609375, 302.2074279785156, 305.1131896972656, 307.12884521484375, 316.0928039550781, 318.10845947265625, 320.1241149902344, 322.1397399902344, 324.1553955078125, 326.1710510253906, 328.18670654296875, 331.10369873046875, 333.1193542480469, 335.1237487792969, 335.135009765625, 337.150634765625, 339.1662902832031, 341.18194580078125, 343.1976013183594, 345.2132568359375, 361.1870422363281, 363.2026672363281, 365.21832275390625, 391.1976013183594, 395.2289123535156, 403.1976013183594, 405.2132568359375, 405.2496337890625, 407.2289123535156, 411.1550598144531, 413.17071533203125, 415.1863708496094, 417.2019958496094, 418.20849609375, 420.2241516113281, 422.23980712890625, 424.2554626464844, 430.197265625, 433.2081604003906, 448.21905517578125, 450.2347106933594, 456.1765441894531, 458.1921691894531, 460.2554626464844, 462.2710876464844, 485.2030944824219, 487.2187194824219, 520.2401733398438, 526.2547607421875, 529.2656860351562, 539.213623046875, 539.25, 541.2293090820312, 541.2656860351562, 543.2449340820312, 543.2813110351562, 544.2401733398438, 550.2296142578125, 552.2088623046875, 554.2245483398438, 554.2609252929688, 556.2401733398438, 556.2765502929688, 558.255859375, 558.292236328125, 560.271484375, 560.307861328125, 562.2871704101562, 562.3235473632812, 563.2459716796875, 569.2606201171875, 580.2037963867188, 581.2606201171875, 582.2194213867188, 582.255859375, 583.2762451171875, 584.235107421875, 584.271484375, 586.250732421875, 586.2871704101562, 588.2664184570312, 588.3027954101562, 590.3184204101562, 594.255859375, 596.271484375, 598.2871704101562, 600.3027954101562, 601.2616577148438, 603.2772827148438, 607.2510986328125, 609.2667236328125, 611.2824096679688, 613.2980346679688, 615.3136596679688, 617.329345703125, 626.2820434570312, 635.2459716796875, 637.2616577148438, 639.2772827148438, 641.29296875, 643.30859375, 659.2671508789062, 669.25146484375, 671.2671508789062, 673.2827758789062, 675.2772827148438, 689.29296875, 691.30859375, 693.3242797851562, 695.3399047851562, 705.3242797851562, 707.3399047851562, 721.3191528320312, 723.3348388671875, 733.3191528320312, 734.3031616210938, 749.3140869140625, 751.3297119140625 ]
[ 0.05348207801580429, 0.007505537010729313, 0.024075137451291084, 0.02378804050385952, 0.0034861783497035503, 0.017225822433829308, 0.033877450972795486, 0.038471002131700516, 0.008161759003996849, 0.06709867715835571, 0.006275121122598648, 0.0050857188180089, 0.0035271921660751104, 0.009638257324695587, 0.007792633958160877, 0.14711672067642212, 0.031334590166807175, 0.012181117199361324, 0.02522352524101734, 0.022926749661564827, 0.024485275149345398, 0.003035025903955102, 0.06722172349691391, 0.005536871496587992, 0.10712821036577225, 0.19046837091445923, 0.01587236486375332, 0.05438438057899475, 0.008858994580805302, 0.29046016931533813, 0.11184480041265488, 0.016364531591534615, 0.0012304158881306648, 0.07218439877033234, 0.0076285782270133495, 0.009679271839559078, 0.13054712116718292, 0.02399311028420925, 0.030965466052293777, 0.009761299006640911, 0.05471249297261238, 0.09835124015808105, 0.05114428699016571, 0.008079730905592442, 0.022311542183160782, 0.06521204113960266, 1, 0.009843327105045319, 0.008284800685942173, 0.014764990657567978, 0.0009433188242837787, 0.03949635103344917, 0.019399557262659073, 0.03174472972750664, 0.016282502561807632, 0.0009023050079122186, 0.03182675689458847, 0.043269626796245575, 0.0023377900943160057, 0.010540562681853771, 0.015380198135972023, 0.02165531925857067, 0.02436223439872265, 0.035230908542871475, 0.026617996394634247, 0.022188499569892883, 0.017348863184452057, 0.06295628100633621, 0.017800016328692436, 0.006726273335516453, 0.012550242245197296, 0.00881798006594181, 0.05417931079864502, 0.06525305658578873, 0.0050857188180089, 0.0111147565767169, 0.013452546671032906, 0.010868673212826252, 0.0101714376360178, 0.015913378447294235, 0.005536871496587992, 0.013780658133327961, 0.01763596013188362, 0.01127881184220314, 0.006357148755341768, 0.0242391936480999, 0.04142400249838829, 0.029078828170895576, 0.00004101386366528459, 0.017676975578069687, 0.01841522380709648, 0.0018456238321959972, 0.011442868039011955, 0.06139775365591049, 0.02883274480700493, 0.008776966482400894, 0.021409235894680023, 0.05290788412094116, 0.012386186979711056, 0.01833319664001465, 0.05705028399825096, 0.017841029912233353, 0.024116151034832, 0.04892953857779503, 0.01189402025192976, 0.011032729409635067, 0.010499549098312855, 0.005741940811276436, 0.0035271921660751104, 0.013247477822005749, 0.009925355203449726, 0.016364531591534615, 0.011976048350334167, 0.013042408041656017, 0.009925355203449726, 0.006644245702773333, 0.027971453964710236, 0.009515216574072838, 0.02333688735961914, 0.02112213894724846, 0.008448855951428413, 0.007464522961527109, 0.03785579651594162, 0.005700926762074232, 0.005372816231101751, 0.005495857447385788, 0.03383643552660942, 0.0960954800248146, 0.07595767080783844, 0.008284800685942173, 0.007054384332150221, 0.009228118695318699, 0.15696005523204803, 0.12254942208528519, 0.02391108125448227, 0.07148716598749161, 0.06328438967466354, 0.16659830510616302, 0.16270199418067932, 0.03350832685828209, 0.040808793157339096, 0.06533508002758026, 0.04995488375425339, 0.08145353198051453, 0.06484291702508926, 0.03359035402536392, 0.023418916389346123, 0.06631941348314285, 0.1644245684146881, 0.02469034492969513, 0.008366827853024006, 0.0111147565767169, 0.0005331801949068904, 0.023706013336777687, 0.03432860225439072, 0.0005741940694861114, 0.002747928723692894, 0.008448855951428413, 0.01595439203083515, 0.028094496577978134, 0.00943318847566843, 0.01866130717098713, 0.0403166264295578, 0.063694529235363, 0.02075301483273506, 0.0242391936480999, 0.01021245215088129, 0.045525386929512024, 0.011811992153525352, 0.11820194870233536, 0.016282502561807632, 0.06217701733112335, 0.029735051095485687, 0.009761299006640911, 0.01357558835297823, 0.016159461811184883, 0.08329915255308151, 0.02132720872759819, 0.02358297072350979, 0.02378804050385952, 0.04380280524492264, 0.02444426156580448, 0.036010172218084335, 0.004511524923145771, 0.017594946548342705, 0.036174226552248, 0.011073742993175983, 0.020794028416275978, 0.016610614955425262, 0.02579771913588047, 0.007997702807188034, 0.024526290595531464, 0.013698630034923553, 0.07111803442239761, 0.12316463142633438, 0.186982199549675, 0.01341153308749199, 0.00943318847566843, 0.010581576265394688, 0.041916169226169586, 0.061684850603342056, 0.013985726982355118, 0.04544335976243019, 0.05495857447385788, 0.11024526506662369, 0.20260848104953766, 0.0322779081761837, 0.03650233894586563, 0.003281109035015106, 0.021860389038920403, 0.007177426014095545, 0.01763596013188362, 0.0006972356932237744, 0.019522598013281822, 0.006029037758708, 0.018128126859664917, 0.014108768664300442, 0.019399557262659073, 0.11159872263669968, 0.07644984126091003, 0.020301861688494682, 0.017389878630638123, 0.013288491405546665, 0.02612582966685295, 0.00611106539145112, 0.059018947184085846, 0.12706094980239868, 0.06701665371656418, 0.02916085720062256, 0.05528668686747551, 0.013083422556519508, 0.010827659629285336, 0.0101714376360178, 0.017061766237020493, 0.10351899266242981, 0.0004511525039561093, 0.06402263790369034, 0.030514312908053398, 0.02702813595533371, 0.027315232902765274, 0.12078582495450974, 0.02948896773159504, 0.04609958082437515, 0.01095070131123066, 0.012181117199361324, 0.03941432386636734, 0.01911246031522751, 0.018497252836823463, 0.027192190289497375, 0.05446641147136688, 0.03851201757788658, 0.09851529449224472, 0.012304158881306648, 0.0020096793305128813, 0.08194569498300552, 0.10310885310173035, 0.11590517312288284, 0.03818390518426895, 0.5703797936439514 ]
5
49
true
NC(CCCCNC(=O)CNC(=O)c1cccc(O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(O)c1O)C(=O)NC(Cc1ccccc1)C(=O)O
[M+H]+
Tripeptides
234.169968
1
[ 55.01900100708008, 55.05500030517578, 56.05799865722656, 57.034000396728516, 57.07099914550781, 59.04999923706055, 60.04499816894531, 61.01100158691406, 67.05500030517578, 69.03399658203125, 69.07099914550781, 70.06600189208984, 71.05000305175781, 72.08100128173828, 74.06099700927734, 74.93199920654297, 76.92900085449219, 79.05500030517578, 81.03399658203125, 81.06999969482422, 82.03700256347656, 82.0739974975586, 83.05000305175781, 83.08599853515625, 84.04499816894531, 85.02899932861328, 85.06500244140625, 86.09700012207031, 87.04499816894531, 89.05999755859375, 91.05500030517578, 93.06999969482422, 95.08599853515625, 97.06500244140625, 97.10199737548828, 98.09700012207031, 99.04399871826172, 101.05999755859375, 103.03900146484375, 105.06999969482422, 107.08599853515625, 108.08899688720703, 109.06500244140625, 109.10099792480469, 110.0719985961914, 111.04399871826172, 111.08100128173828, 113.05999755859375, 119.08599853515625, 121.10099792480469, 123.08100128173828, 125.05999755859375, 125.09600067138672, 126.06300354003906, 126.0999984741211, 135.11700439453125, 137.0540008544922, 137.0959930419922, 139.11199951171875, 143.07000732421875, 143.10699462890625, 145.1009979248047, 153.1269989013672, 154.94200134277344, 155.03799438476562, 163.11199951171875, 172.95199584960938, 181.1219940185547, 190.96299743652344, 193, 216.8520050048828, 233.2010040283203, 234.18600463867188, 234.2220001220703, 235.11900329589844, 235.2169952392578, 236.2209930419922 ]
[ 0.01899999938905239, 0.23199999332427979, 0.014000000432133675, 0.08100000023841858, 0.057999998331069946, 0.023000000044703484, 0.012000000104308128, 0.028999999165534973, 0.16699999570846558, 0.050999999046325684, 0.12800000607967377, 0.035999998450279236, 0.14800000190734863, 0.019999999552965164, 0.017000000923871994, 0.010999999940395355, 0.05999999865889549, 0.14399999380111694, 0.04100000113248825, 0.42800000309944153, 0.013000000268220901, 0.01899999938905239, 0.1379999965429306, 0.02800000086426735, 0.014000000432133675, 0.009999999776482582, 0.0820000022649765, 0.041999999433755875, 0.057999998331069946, 0.02199999988079071, 0.02500000037252903, 0.13500000536441803, 0.06599999964237213, 0.10599999874830246, 0.3070000112056732, 0.06499999761581421, 0.01899999938905239, 0.013000000268220901, 0.020999999716877937, 0.03200000151991844, 0.5720000267028809, 0.04699999839067459, 0.01600000075995922, 0.014999999664723873, 0.06499999761581421, 0.014999999664723873, 0.014999999664723873, 0.014000000432133675, 0.02500000037252903, 0.05900000035762787, 0.017999999225139618, 0.289000004529953, 1, 0.014000000432133675, 0.07800000160932541, 0.13600000739097595, 0.013000000268220901, 0.028999999165534973, 0.054999999701976776, 0.15399999916553497, 0.026000000536441803, 0.026000000536441803, 0.014000000432133675, 0.010999999940395355, 0.009999999776482582, 0.07000000029802322, 0.04100000113248825, 0.15800000727176666, 0.017999999225139618, 0.010999999940395355, 0.028999999165534973, 0.07000000029802322, 0.012000000104308128, 0.02199999988079071, 0.06400000303983688, 0.7900000214576721, 0.052000001072883606 ]
36
9
false
CCC(O)CC1CCC(C(C)C(=O)O)O1
[M+H4N]+
null
1,109.610229
1
[ 325.12200927734375, 343.12701416015625, 425.3489990234375, 444.39801025390625, 487.15301513671875, 487.1719970703125, 488.1499938964844, 505.17999267578125, 507.2090148925781, 605.4359741210938, 649.2639770507812, 650.2449951171875, 651.1909790039062, 651.2269897460938, 652.239013671875, 667.2069702148438, 667.2310180664062, 667.2659912109375, 668.22998046875, 668.2509765625, 669.2230224609375, 767.4710083007812, 767.5059814453125, 768.5009765625, 769.5020141601562, 785.4600219726562, 785.4970092773438, 786.4879760742188, 786.5139770507812, 787.5440063476562, 849.031005859375, 929.5150146484375, 929.5469970703125, 930.541015625, 947.5250244140625, 947.5689697265625, 948.531005859375, 948.593017578125, 950.5609741210938, 1091.5980224609375, 1091.6309814453125, 1091.7509765625, 1092.572998046875, 1092.60302734375, 1092.6429443359375, 1093.489990234375, 1102.1409912109375, 1109.5770263671875, 1109.6199951171875, 1109.656982421875 ]
[ 0.07599999755620956, 0.06499999761581421, 0.07999999821186066, 0.07599999755620956, 0.08399999886751175, 0.31700000166893005, 0.07599999755620956, 0.0729999989271164, 0.0689999982714653, 0.08799999952316284, 0.0689999982714653, 0.0689999982714653, 0.06499999761581421, 0.06499999761581421, 0.0689999982714653, 0.1679999977350235, 0.3440000116825104, 0.10700000077486038, 0.08399999886751175, 0.11800000071525574, 0.1679999977350235, 0.06499999761581421, 0.6069999933242798, 0.07599999755620956, 0.11500000208616257, 0.08399999886751175, 0.0689999982714653, 0.10700000077486038, 0.25200000405311584, 0.0989999994635582, 0.08799999952316284, 0.3440000116825104, 0.2370000034570694, 0.06499999761581421, 0.13699999451637268, 0.0949999988079071, 0.07599999755620956, 0.17599999904632568, 0.14900000393390656, 0.06499999761581421, 0.14100000262260437, 0.09200000017881393, 0.0689999982714653, 0.25200000405311584, 0.12200000137090683, 0.0949999988079071, 0.09200000017881393, 0.2290000021457672, 1, 0.20999999344348907 ]
5
25
false
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
[M+H]+
Dammarane and Protostane triterpenoids
377.19696
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 49.00836944580078, 53.00328826904297, 55.01893997192383, 55.055320739746094, 56.998199462890625, 59.013851165771484, 61.02949905395508, 65.0396728515625, 67.0553207397461, 71.01384735107422, 81.03459167480469, 83.01384735107422, 85.02950286865234, 87.04515075683594, 89.06079864501953, 95.01384735107422, 97.02950286865234, 99.04515075683594, 101.06079864501953, 109.02950286865234, 111.04515075683594, 113.06079864501953, 115.07644653320312, 117.09210205078125, 123.04515075683594, 127.07644653320312, 205.12339782714844, 207.0662841796875, 207.13905334472656, 209.08192443847656, 211.0975799560547, 221.15469360351562, 233.15469360351562, 235.13397216796875, 247.0975799560547, 247.17034912109375, 249.1132354736328, 251.12887573242188, 253.14453125, 259.09759521484375, 261.11322021484375, 261.1496276855469, 261.1860046386719, 263.1288757324219, 265.14453125, 267.1390380859375, 267.1601867675781, 271.17034912109375, 273.1496276855469, 273.1860046386719, 275.1288757324219, 275.165283203125, 275.20166015625, 277.14453125, 277.180908203125, 279.1601867675781, 281.17584228515625, 283.19146728515625, 287.1288757324219, 289.14453125, 291.1601867675781, 293.17584228515625, 295.19146728515625, 297.1496276855469, 299.165283203125, 301.180908203125, 303.1601867675781, 303.1965637207031, 305.17584228515625, 307.19146728515625, 315.1601867675781, 315.1965637207031, 317.17584228515625, 319.19146728515625, 321.2071228027344, 329.17584228515625, 331.19146728515625, 333.2071228027344, 337.1656494140625, 341.17584228515625, 345.1707458496094, 347.1864013671875, 349.2020568847656, 357.1707458496094, 359.1864013671875, 361.1656494140625, 375.1813049316406, 377.19696044921875 ]
[ 0.04045415669679642, 0.006917278748005629, 0.007632859516888857, 0.020942658185958862, 0.009493368677794933, 0.0018128041410818696, 0.0057246447540819645, 0.050710808485746384, 0.05719874054193497, 0.024234328418970108, 0.02695353515446186, 0.047657664865255356, 0.011640110984444618, 0.009445663541555405, 0.005056769587099552, 0.006631046533584595, 0.007537448778748512, 0.0007155805942602456, 0.0014788665575906634, 0.005438412539660931, 0.017794104292988777, 0.00653563579544425, 0.006631046533584595, 0.003911840263754129, 0.010972235351800919, 0.003721019020304084, 0.005533823277801275, 0.0049613588489592075, 0.01865280047059059, 0.020942658185958862, 0.021753650158643723, 0.03043602779507637, 0.027573704719543457, 0.01917755976319313, 0.007442038040608168, 0.0027669116389006376, 0.00777597539126873, 0.014359316788613796, 0.009588779881596565, 0.011544699780642986, 0.04174220189452171, 0.004198072478175163, 0.005104474723339081, 0.009493368677794933, 0.006774162873625755, 0.016458353027701378, 0.049804408103227615, 0.06798015534877777, 0.01321438793092966, 0.015504245646297932, 0.03926151990890503, 0.02370956912636757, 0.26991698145866394, 0.0049613588489592075, 0.10805266350507736, 0.20999903976917267, 0.04446140676736832, 0.04250548779964447, 0.030769964680075645, 0.004007251001894474, 0.00529529619961977, 0.008730082772672176, 0.06778933107852936, 0.12928155064582825, 0.03162866085767746, 0.011878637596964836, 0.0007155805942602456, 0.0361606702208519, 0.407117635011673, 0.04722831770777702, 0.024711381644010544, 0.01092453021556139, 0.005009063985198736, 0.04660814628005028, 0.1287567913532257, 0.1985497623682022, 0.3243011236190796, 0.037878066301345825, 0.07198740541934967, 0.02370956912636757, 0.10805266350507736, 0.008157618343830109, 0.07551760226488113, 0.08405686169862747, 0.041360557079315186, 0.09312088787555695, 0.023518748581409454, 0.1767961084842682, 0.03978627920150757, 0.5003339648246765, 1 ]
5
49
true
COC(=O)C1(C)CCCC2(C)C3CCC(=CC(=O)O)C(C)C3C(=O)C(O)C12
[M-H]-
Cassane diterpenoids
154.050964
-1
[ 39.02402114868164, 40.01927185058594, 41.00328826904297, 41.039669036865234, 41.998538970947266, 42.03491973876953, 43.01893997192383, 44.014190673828125, 49.00836944580078, 56.05057144165039, 65.00328826904297, 65.99854278564453, 66.03491973876953, 67.0189437866211, 68.01419067382812, 69.03459167480469, 71.01384735107422, 72.00910186767578, 81.03459167480469, 82.02983856201172, 83.05023956298828, 84.00910186767578, 84.04548645019531, 87.04515075683594, 88.04039764404297, 93.03459167480469, 95.01384735107422, 96.00910186767578, 108.00910186767578, 108.04548645019531, 110.02474975585938, 111.04515075683594, 112.04039764404297, 113.02442169189453, 114.01966857910156, 124.04039764404297, 126.0560531616211, 138.01966857910156, 154.05096435546875 ]
[ 0.021928297355771065, 0.037342749536037445, 0.15275222063064575, 0.003033165819942951, 0.5845059752464294, 0.08109989762306213, 0.0011436527129262686, 0.008403361774981022, 0.013425488956272602, 0.01969071663916111, 0.012878524139523506, 0.02928745374083519, 0.0009447566117160022, 0.09372980147600174, 0.0921386331319809, 0.003977922722697258, 0.03838695213198662, 0.0013922728830948472, 0.0026850977446883917, 0.03953060507774353, 0.0002486201701685786, 0.0003480682207737118, 0.037143852561712265, 0.0024862014688551426, 0.0018895132234320045, 0.005618815775960684, 0.007309432607144117, 0.0026850977446883917, 0.005370195489376783, 0.0032817861065268517, 0.03972950205206871, 0.027248769998550415, 0.06628213077783585, 0.0010939287021756172, 0.0012928248615935445, 0.0666799247264862, 0.013723832555115223, 0.08144796639680862, 1 ]
5
49
true
COc1c(O)[nH]c(C)cc1=O
[M-H]-
Pyridine alkaloids
263.128876
-1
[ 39.02402114868164, 41.00328826904297, 44.998199462890625, 53.00328826904297, 55.01893997192383, 57.03459167480469, 65.0396728515625, 67.0553207397461, 68.99819946289062, 69.03459167480469, 71.01384735107422, 73.02950286865234, 77.0396728515625, 81.03459167480469, 95.01384735107422, 109.02950286865234, 111.04515075683594, 119.05023956298828, 121.02950286865234, 121.06588745117188, 123.04515075683594, 123.08154296875, 125.06079864501953, 125.0971908569336, 127.07644653320312, 133.06588745117188, 135.04515075683594, 135.08154296875, 137.06080627441406, 139.07644653320312, 141.09210205078125, 151.07644653320312, 153.09210205078125, 167.10775756835938, 177.05572509765625, 179.0713653564453, 181.08702087402344, 191.0713653564453, 191.10775756835938, 193.08702087402344, 193.12339782714844, 195.10267639160156, 197.11831665039062, 205.08702087402344, 207.10267639160156, 209.11831665039062, 211.13397216796875, 215.10775756835938, 217.12339782714844, 219.10267639160156, 219.13905334472656, 221.11831665039062, 231.10267639160156, 233.11831665039062, 235.13397216796875, 237.1132354736328, 245.11831665039062, 247.0975799560547, 261.11322021484375, 263.1288757324219 ]
[ 0.007466666866093874, 0.01283333357423544, 0.0018333332845941186, 0.021133333444595337, 0.03086666576564312, 0.0270666666328907, 0.004166666883975267, 0.017366666346788406, 0.005233333446085453, 0.004766666796058416, 0.0006333333440124989, 0.0031333332881331444, 0.006000000052154064, 0.009700000286102295, 0.00563333323225379, 0.05856666713953018, 0.05429999902844429, 0.005333333276212215, 0.030633334070444107, 0.007833333685994148, 0.03139999881386757, 0.06506666541099548, 0.08129999786615372, 0.005866666790097952, 0.0741666629910469, 0.009733333252370358, 0.006966666784137487, 0.0015333333285525441, 0.04360000044107437, 0.06943333148956299, 0.05986666679382324, 0.054099999368190765, 0.06753333657979965, 0.010099999606609344, 0.004666666500270367, 0.003433333244174719, 0.0032999999821186066, 0.006399999838322401, 0.00039999998989515007, 0.014100000262260437, 0.01543333288282156, 0.02419999986886978, 0.018933333456516266, 0.004833333194255829, 0.021900000050663948, 0.07473333179950714, 0.022866666316986084, 0.00143333338201046, 0.004433333408087492, 0.0047333333641290665, 0.07703333348035812, 0.029633333906531334, 0.01769999973475933, 0.14499999582767487, 0.12033333629369736, 0.000366666674381122, 0.05990000069141388, 0.01993333362042904, 0.08420000225305557, 1 ]
5
49
true
C=C1C(=O)OC2CC3(C)CCCC4(CO4)C3(O)CC12
[M-H]-
Eudesmane sesquiterpenoids
297.160858
-1
[ 41.00328826904297, 43.01893997192383, 45.03459167480469, 65.0396728515625, 66.03491973876953, 77.0396728515625, 79.0553207397461, 92.05056762695312, 162.09243774414062, 186.09243774414062, 204.10299682617188, 217.09825134277344, 219.11390686035156, 235.1240692138672, 236.10809326171875, 237.10333251953125, 238.1237335205078, 239.11898803710938, 241.09825134277344, 247.14520263671875, 249.10333251953125, 251.11898803710938, 253.1346435546875, 255.15028381347656, 262.1237487792969, 263.1189880371094, 264.1029968261719, 265.0982360839844, 267.1138916015625, 269.1295471191406, 271.14520263671875, 279.1138916015625, 279.1502990722656, 280.1343078613281, 281.1295471191406, 295.14520263671875, 297.1608581542969 ]
[ 0.04729999974370003, 0.10146666318178177, 0.004066666588187218, 0.008799999952316284, 0.00039999998989515007, 0.013266666792333126, 0.0041333334520459175, 0.04063333198428154, 0.00279999990016222, 0.005400000140070915, 0.08973333239555359, 0.01133333332836628, 0.04500000178813934, 0.002199999988079071, 0.0005666666547767818, 0.0346333347260952, 0.00139999995008111, 0.011699999682605267, 0.00039999998989515007, 0.0012333333725109696, 0.0004333333345130086, 0.10350000113248825, 0.17933332920074463, 0.026200000196695328, 0.0017666666535660625, 0.03500000014901161, 0.002300000051036477, 0.012033333070576191, 0.006433333270251751, 0.022866666316986084, 0.026866666972637177, 0.0077333333902060986, 0.08380000293254852, 0.03583333268761635, 0.12706667184829712, 0.06506666541099548, 1 ]
5
49
true
CC1OC2(C)c3[nH]c4ccccc4c3CN3CCC2C1(O)C3
[M-H]-
Carboline alkaloids
771.177795
-1
[ 41.00328826904297, 43.01893997192383, 55.01893997192383, 57.03459167480469, 59.013851165771484, 61.02949905395508, 65.0396728515625, 68.99819946289062, 71.01384735107422, 73.02950286865234, 83.01384735107422, 87.00877380371094, 89.02442169189453, 91.0189437866211, 91.04006958007812, 93.03459167480469, 96.99311828613281, 101.02442169189453, 103.04006958007812, 105.03459167480469, 105.05571746826172, 107.05023956298828, 109.02950286865234, 117.01933288574219, 117.03459167480469, 119.03498077392578, 121.02950286865234, 121.05062866210938, 123.04515075683594, 125.02442169189453, 127.00367736816406, 129.0193328857422, 131.01385498046875, 131.03497314453125, 133.0294952392578, 133.05062866210938, 135.00877380371094, 135.04515075683594, 135.0662841796875, 137.06080627441406, 139.07644653320312, 141.09210205078125, 143.03497314453125, 145.05062866210938, 149.0244140625, 151.00367736816406, 151.04006958007812, 153.0193328857422, 154.99859619140625, 157.01425170898438, 159.00877380371094, 159.0299072265625, 161.0244140625, 161.04554748535156, 163.04006958007812, 163.0612030029297, 170.99351501464844, 173.0091552734375, 175.00367736816406, 175.02481079101562, 177.0193328857422, 177.04046630859375, 179.03497314453125, 179.0561065673828, 181.05062866210938, 183.0662841796875, 185.0091552734375, 185.08192443847656, 187.02481079101562, 191.03497314453125, 191.0561065673828, 193.05062866210938, 193.07176208496094, 201.0193328857422, 203.03497314453125, 205.05062866210938, 205.07176208496094, 207.08741760253906, 215.03497314453125, 219.0299072265625, 221.04554748535156, 223.0612030029297, 225.07684326171875, 227.03497314453125, 229.01425170898438, 229.05062866210938, 231.0299072265625, 233.04554748535156, 239.03497314453125, 241.01425170898438, 243.0299072265625, 249.04046630859375, 251.03497314453125, 251.0561065673828, 253.01425170898438, 253.07176208496094, 255.0299072265625, 255.08741760253906, 257.0091552734375, 257.0455627441406, 259.0248107910156, 267.0299072265625, 269.0091552734375, 269.0455627441406, 271.0611877441406, 273.07684326171875, 275.0924987792969, 283.0248107910156, 285.04046630859375, 287.0561218261719, 289.0717468261719, 291.08740234375, 307.10345458984375, 311.0983581542969, 313.0353698730469, 315.051025390625, 327.051025390625, 329.0666809082031, 331.08233642578125, 333.0979919433594, 341.0303039550781, 343.0459289550781, 345.06158447265625, 347.0772399902344, 349.0928955078125, 355.0459289550781, 357.06158447265625, 359.0772399902344, 361.0928955078125, 395.0983581542969, 397.114013671875, 399.1296691894531, 411.0932922363281, 413.0877990722656, 413.10894775390625, 415.10345458984375, 415.1246032714844, 425.10894775390625, 427.1246032714844, 429.0827331542969, 429.1402282714844, 431.1558837890625, 441.1038513183594, 443.1195068359375, 445.1351623535156, 447.1507873535156, 471.1144104003906, 473.13006591796875, 475.1457214355469, 479.0830993652344, 481.0987548828125, 483.1144104003906, 485.13006591796875, 487.1457214355469, 501.1249694824219, 503.140625, 517.0987548828125, 519.1143798828125, 521.1300659179688, 547.0881958007812, 547.1093139648438, 549.1038208007812, 551.1195068359375, 551.140625, 553.1351318359375, 555.1355590820312, 565.0987548828125, 567.1143798828125, 569.1511840820312, 575.140625, 577.119873046875, 577.15625, 579.1143798828125, 579.1355590820312, 581.1511840820312, 583.1668701171875, 589.119873046875, 591.1143798828125, 591.1355590820312, 593.1300659179688, 593.1511840820312, 595.1456909179688, 595.1668701171875, 597.161376953125, 599.177001953125, 607.1093139648438, 607.1304321289062, 609.125, 609.1461181640625, 611.140625, 611.1617431640625, 615.1719360351562, 623.140625, 629.0784301757812, 635.1253662109375, 637.119873046875, 637.1409912109375, 639.1355590820312, 639.1566772460938, 643.0940551757812, 645.1097412109375, 647.1253662109375, 649.119873046875, 649.1409912109375, 651.1355590820312, 653.1511840820312, 655.1668701171875, 663.1355590820312, 663.1566772460938, 667.1304321289062, 669.1461181640625, 679.1304321289062, 681.1461181640625, 683.1617431640625, 685.1774291992188, 695.1253662109375, 697.1409912109375, 699.1566772460938, 701.1723022460938, 709.1409912109375, 711.1566772460938, 713.1723022460938, 715.18798828125, 717.167236328125, 723.1566772460938, 725.1359252929688, 727.151611328125, 729.167236328125, 739.151611328125, 741.167236328125, 743.182861328125, 753.167236328125, 771.1777954101562 ]
[ 0.22996462881565094, 0.048685863614082336, 0.0369708277285099, 0.017268266528844833, 0.24259252846240997, 0.0013692898210138083, 0.17154158651828766, 0.018751664087176323, 0.022174889221787453, 0.04366513341665268, 0.029097409918904305, 0.0030809021554887295, 0.013654862530529499, 0.05773838981986046, 0.000418394134612754, 0.11159712821245193, 0.014833973720669746, 0.002168042352423072, 0.03799779340624809, 0.09132402390241623, 0.0034612605813890696, 0.18808718025684357, 0.06142786517739296, 0.009090563282370567, 0.17253051698207855, 0.00011410748993512243, 0.006085732951760292, 0.030276520177721977, 0.03042866289615631, 0.008329846896231174, 0.002320185536518693, 0.003575368085876107, 0.3126925528049469, 0.02681525982916355, 0.34658247232437134, 0.0007226807647384703, 0.02616865001618862, 0.7881404161453247, 0.00019017915474250913, 0.0017116123344749212, 0.00015214331506285816, 0.05846107006072998, 0.0028146514669060707, 0.01932220160961151, 0.044920314103364944, 0.029629912227392197, 0.010878247208893299, 0.038149937987327576, 0.033813852816820145, 0.029744019731879234, 0.04088851809501648, 0.024304894730448723, 0.03864440321922302, 0.04043208807706833, 0.0009128599194809794, 0.04290441423654556, 0.018067019060254097, 0.011144498363137245, 0.03202616795897484, 0.010383781976997852, 0.08440150320529938, 0.00943288579583168, 0.07356129586696625, 0.003955726511776447, 0.00022821497987024486, 0.00003803582876571454, 0.016051121056079865, 0.0017876840429380536, 0.009508957155048847, 0.006237876135855913, 0.013959149830043316, 0.003499296260997653, 0.011715035885572433, 0.19748203456401825, 0.018257198855280876, 0.008291810750961304, 0.016393441706895828, 0.0027766155544668436, 0.07348522543907166, 0.004906622227281332, 0.031950097531080246, 0.02110988460481167, 0.0069605568423867226, 0.04651781916618347, 0.0999581590294838, 0.05929785966873169, 0.10783157497644424, 0.0029287589713931084, 0.02552204206585884, 0.14541096985340118, 0.22342246770858765, 0.006237876135855913, 0.03430831804871559, 0.017230231314897537, 0.060553040355443954, 0.005819481797516346, 0.3226959705352783, 0.010954318568110466, 0.013122361153364182, 0.26415884494781494, 0.018713628873229027, 0.2498573660850525, 0.008634133264422417, 0.04575710371136665, 0.029553839936852455, 0.010079494677484035, 0.011410748586058617, 0.21532082557678223, 1, 0.005210908595472574, 0.017002016305923462, 0.031874027103185654, 0.02072952687740326, 0.004906622227281332, 0.002396257361397147, 0.00779734505340457, 0.012665931135416031, 0.00011410748993512243, 0.020957741886377335, 0.024647217243909836, 0.0015975048299878836, 0.0022441139444708824, 0.0028907230589538813, 0.0018257198389619589, 0.01239968091249466, 0.008405918255448341, 0.002320185536518693, 0.015784868970513344, 0.0017496481304988265, 0.023353999480605125, 0.13727131485939026, 0.060819290578365326, 0.006390019319951534, 0.004069833550602198, 0.04119280353188515, 0.004069833550602198, 0.028184549883008003, 0.001521433237940073, 0.002396257361397147, 0.02563614957034588, 0.0073028793558478355, 0.002053934847936034, 0.005819481797516346, 0.03651439771056175, 0.02552204206585884, 0.008215739391744137, 0.021338099613785744, 0.05191890895366669, 0.0629112645983696, 0.029173482209444046, 0.029173482209444046, 0.018903806805610657, 0.0064660911448299885, 0.03221634775400162, 0.007416986860334873, 0.011638963595032692, 0.004031797870993614, 0.004678407218307257, 0.017002016305923462, 0.01867559179663658, 0.003689475590363145, 0.0291354451328516, 0.021147921681404114, 0.004183941055089235, 0.0032710812520235777, 0.028717052191495895, 0.014415579847991467, 0.02803240716457367, 0.017420409247279167, 0.006161804310977459, 0.007455022539943457, 0.021680422127246857, 0.011981286108493805, 0.008177703246474266, 0.02563614957034588, 0.007493058685213327, 0.01137271337211132, 0.02396257221698761, 0.04636567831039429, 0.011030390858650208, 0.062302689999341965, 0.03544939309358597, 0.0054391236044466496, 0.018181126564741135, 0.024457039311528206, 0.012780038639903069, 0.01045985333621502, 0.18610931932926178, 0.008063595741987228, 0.015366475097835064, 0.0018257198389619589, 0.013350576162338257, 0.0017116123344749212, 0.009204670786857605, 0.032254382967948914, 0.03430831804871559, 0.04244798421859741, 0.01544254645705223, 0.01646951399743557, 0.009927351959049702, 0.021147921681404114, 0.01951238140463829, 0.006770377513021231, 0.05245140939950943, 0.129550039768219, 0.04119280353188515, 0.02487543225288391, 0.006846449337899685, 0.008063595741987228, 0.05865124985575676, 0.03856833279132843, 0.004564299713820219, 0.010878247208893299, 0.014643794856965542, 0.006428054999560118, 0.004221977200359106, 0.005248944275081158, 0.0508539043366909, 0.006275911815464497, 0.014453615061938763, 0.13289718329906464, 0.20600205659866333, 0.10946711897850037, 0.004145905375480652, 0.019930774345993996, 0.00011410748993512243, 0.06793199479579926, 0.08618918806314468, 0.03457456827163696, 0.026016507297754288, 0.09356813877820969, 0.1499752700328827, 0.2995702028274536 ]
5
49
true
O=C(C=Cc1ccc(O)c(O)c1)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C1O
[M-H]-
Flavones
749.648926
1
[ 44.04948043823242, 46.065128326416016, 58.065128326416016, 70.06513214111328, 72.08078002929688, 74.00589752197266, 74.09642791748047, 79.05422973632812, 81.06987762451172, 84.08078002929688, 86.09642791748047, 89.01679992675781, 91.0324478149414, 93.06987762451172, 94.06513214111328, 95.08553314208984, 96.08078002929688, 98.09642791748047, 100.1120834350586, 102.12773132324219, 105.06987762451172, 107.08553314208984, 109.10118103027344, 110.09642791748047, 112.1120834350586, 114.12773132324219, 116.14337921142578, 117.04810333251953, 123.11682891845703, 126.12773132324219, 131.0855255126953, 133.10118103027344, 135.11683654785156, 137.13247680664062, 140.1433868408203, 150.1277313232422, 152.1433868408203, 154.15902709960938, 156.1746826171875, 164.1433868408203, 166.15902709960938, 168.1746826171875, 170.19032287597656, 178.15902709960938, 180.1746826171875, 182.19032287597656, 184.2059783935547, 196.11544799804688, 204.1746826171875, 206.19032287597656, 208.2059783935547, 210.2216339111328, 213.14199829101562, 218.19032287597656, 220.2059783935547, 222.2216339111328, 224.23727416992188, 232.2059783935547, 234.2216339111328, 236.23727416992188, 238.2529296875, 274.2529296875, 276.2685852050781, 302.28424072265625, 326.28424072265625, 328.29986572265625, 330.2250061035156, 330.3155212402344, 331.310791015625, 332.24066162109375, 332.3311767578125, 336.2719421386719, 343.310791015625, 345.326416015625, 347.2515563964844, 347.3420715332031, 357.326416015625, 358.25628662109375, 359.3420715332031, 361.35772705078125, 375.2828369140625, 389.2984924316406, 391.31414794921875, 403.31414794921875, 405.3298034667969, 407.345458984375, 418.3250427246094, 420.3406982421875, 422.3563537597656, 444.3406982421875, 446.3563537597656, 448.37200927734375, 458.3563537597656, 512.4033203125, 514.4189453125, 516.4345703125, 526.4189453125, 528.4345703125, 530.4502563476562, 540.4345703125, 542.4502563476562, 544.4658813476562, 546.4815673828125, 550.4189453125, 566.4502563476562, 568.4658813476562, 570.4815673828125, 572.4971923828125, 580.4658813476562, 582.4815673828125, 584.4971923828125, 586.5128784179688, 594.4815673828125, 596.4971923828125, 603.4706420898438, 631.501953125, 632.4971923828125, 634.5128784179688, 636.5285034179688, 638.5441284179688, 648.5285034179688, 650.5441284179688, 652.559814453125, 654.575439453125, 659.5332641601562, 662.5441284179688, 664.559814453125, 666.575439453125, 676.559814453125, 678.575439453125, 680.5911254882812, 704.5911254882812, 706.6067504882812, 715.6612548828125, 719.6019897460938, 721.61767578125, 723.63330078125, 733.61767578125, 747.63330078125, 749.64892578125 ]
[ 0.06595801562070847, 0.008984166197478771, 0.042296744883060455, 0.04412026330828667, 0.5644458532333374, 0.12337662279605865, 0.029131827875971794, 0.014677103608846664, 0.06351183354854584, 0.02552926540374756, 0.004581035580486059, 0.03949475288391113, 0.052348338067531586, 0.026151930913329124, 0.019347092136740685, 0.009251022711396217, 0.03913894295692444, 0.18684397637844086, 0.008895214647054672, 0.023172033950686455, 0.16273795068264008, 0.051103007048368454, 0.196895569562912, 0.12915851175785065, 0.13703078031539917, 0.10861057043075562, 0.051369864493608475, 0.015121864154934883, 0.08001245558261871, 0.014988436363637447, 0.026463262736797333, 0.003113324986770749, 0.003958370536565781, 0.021215086802840233, 0.034246575087308884, 0.06978295743465424, 0.07894502580165863, 0.1706102043390274, 0.009028642438352108, 0.012275395914912224, 0.038338374346494675, 0.0064490302465856075, 0.02410603128373623, 0.061866216361522675, 0.1702544093132019, 0.13231632113456726, 0.07405266165733337, 0.01783490553498268, 0.06217755004763603, 0.09420032054185867, 0.04932396486401558, 0.016900908201932907, 0.016500622034072876, 0.022326987236738205, 0.01814623735845089, 0.06871552765369415, 0.015789005905389786, 0.020370040088891983, 0.014454723335802555, 0.0672033429145813, 0.012364348396658897, 0.06560220569372177, 0.017745953053236008, 0.007649884559214115, 0.010941113345324993, 0.014543675817549229, 0.07387475669384003, 0.20943781733512878, 0.009562355466187, 0.016322718933224678, 0.14294609427452087, 0.01254225242882967, 0.007694360334426165, 0.0936221331357956, 0.09095356613397598, 0.03727094829082489, 0.010852161794900894, 0.0074275038205087185, 0.07271837443113327, 0.030377157032489777, 0.007827788591384888, 0.04745597019791603, 0.01458815112709999, 0.17305639386177063, 0.04340864717960358, 0.01614481396973133, 0.12088596075773239, 0.6118128299713135, 0.007827788591384888, 0.05341576412320137, 0.09188756346702576, 0.017745953053236008, 0.030510585755109787, 0.10451877117156982, 0.09660203009843826, 0.013476249761879444, 0.09428927302360535, 0.045721400529146194, 0.011964063160121441, 0.051103007048368454, 0.1520192176103592, 0.008050168864428997, 0.011830635368824005, 0.0287760179489851, 0.12351005524396896, 0.15780110657215118, 0.0881960541009903, 0.02099270559847355, 0.07414161413908005, 0.13218288123607635, 0.015210816636681557, 0.007605408318340778, 0.025974025949835777, 0.04919053614139557, 0.015833482146263123, 0.04109589010477066, 0.005159224383533001, 0.05012453347444534, 0.0865059569478035, 0.011519302614033222, 0.047544922679662704, 0.08526062965393066, 0.05056929215788841, 0.005203700624406338, 0.027174880728125572, 0.05461661517620087, 0.059153176844120026, 0.02170432358980179, 0.19169187545776367, 0.07320761680603027, 0.03500266745686531, 0.2156199961900711, 0.01098558958619833, 0.014009962789714336, 0.020770326256752014, 0.010807685554027557, 0.010807685554027557, 0.03059953823685646, 0.2934531271457672, 1 ]
5
49
true
CC(C1CCC2C3CCC4CC(NC(=S)N(C)C5CCC6(C)C(CCC7C6CCC6(C)C7CCC6C(C)N(C)C)C5)CCC4(C)C3CCC21C)N(C)C
[M+H]+
null
396.145264
-1
[ 41.00328826904297, 41.998538970947266, 43.01893997192383, 44.998199462890625, 45.03459167480469, 57.03459167480469, 65.00328826904297, 68.99819946289062, 71.01384735107422, 73.02950286865234, 75.04515075683594, 77.0396728515625, 85.02950286865234, 87.04515075683594, 91.0553207397461, 93.03459167480469, 93.07096862792969, 95.08661651611328, 97.1022720336914, 98.02474975585938, 100.04039764404297, 101.0396728515625, 102.0560531616211, 103.0553207397461, 105.07096862792969, 107.05023956298828, 107.08661651611328, 116.05056762695312, 118.06622314453125, 120.08187103271484, 122.09751892089844, 128.0353240966797, 131.0502471923828, 133.06588745117188, 135.04515075683594, 136.0404052734375, 137.0244140625, 137.06080627441406, 142.02984619140625, 144.0454864501953, 145.0294952392578, 146.06114196777344, 147.04515075683594, 148.07679748535156, 149.06080627441406, 150.09243774414062, 157.06588745117188, 159.04515075683594, 161.0244140625, 161.06080627441406, 162.05604553222656, 163.04006958007812, 164.0717010498047, 166.0873565673828, 169.0294952392578, 171.04515075683594, 173.06080627441406, 174.05604553222656, 175.04006958007812, 175.07644653320312, 176.0717010498047, 177.05572509765625, 177.09210205078125, 179.0713653564453, 181.08702087402344, 183.10267639160156, 184.0404052734375, 186.05604553222656, 188.0353240966797, 188.0717010498047, 189.0193328857422, 190.05096435546875, 190.0873565673828, 192.06661987304688, 192.10299682617188, 194.11865234375, 201.0193328857422, 202.05096435546875, 203.03497314453125, 204.0302276611328, 205.05062866210938, 206.04588317871094, 207.0662841796875, 209.08192443847656, 214.05096435546875, 216.06661987304688, 218.04588317871094, 218.082275390625, 220.0615234375, 220.09791564941406, 222.07717895507812, 224.09283447265625, 226.1084747314453, 230.04588317871094, 232.0615234375, 234.07717895507812, 236.09283447265625, 244.0615234375, 246.07717895507812, 248.09283447265625, 260.05645751953125, 262.1084899902344, 266.082275390625, 274.0721130371094, 274.08734130859375, 276.0513610839844, 276.1029968261719, 278.0670166015625, 278.11865234375, 280.0615234375, 280.0979309082031, 280.1343078613281, 282.0771789550781, 290.0670166015625, 290.082275390625, 292.0979309082031, 294.0771789550781, 294.1135559082031, 296.09283447265625, 296.12921142578125, 298.03570556640625, 300.0513610839844, 302.0670166015625, 302.082275390625, 304.0615234375, 304.0826721191406, 304.0979309082031, 306.0771789550781, 306.1135559082031, 308.09283447265625, 308.12921142578125, 310.1084899902344, 312.0513610839844, 312.1241149902344, 314.0670166015625, 316.0826721191406, 318.0771789550781, 318.0982971191406, 320.09283447265625, 322.1084899902344, 324.1241149902344, 326.0670166015625, 326.1397705078125, 328.1554260253906, 336.0877380371094, 336.1241149902344, 338.1033935546875, 340.0826721191406, 340.1190490722656, 348.1241149902344, 350.1033935546875, 350.1397705078125, 352.0826721191406, 352.1190490722656, 352.1554260253906, 354.0982971191406, 354.13470458984375, 356.11395263671875, 360.1241149902344, 364.1190490722656, 366.0982971191406, 366.13470458984375, 368.11395263671875, 368.1503601074219, 370.1296081542969, 378.13470458984375, 380.11395263671875, 394.1296081542969, 396.145263671875 ]
[ 0.01836230605840683, 0.007549983914941549, 0.07233070582151413, 0.11595283448696136, 0.13114601373672485, 0.025772474706172943, 0.0012583306524902582, 0.005778999999165535, 0.010858926922082901, 0.005872209556400776, 0.00018641934730112553, 0.025120006874203682, 0.0011185160838067532, 0.005778999999165535, 0.5534790754318237, 0.0010253064101561904, 0.008249056525528431, 0.007223749998956919, 0.01020645909011364, 0.026611361652612686, 0.0830032154917717, 0.08402851969003677, 0.021904272958636284, 0.21876311302185059, 0.08910845220088959, 0.001724379020743072, 0.006617886945605278, 0.07093255966901779, 0.2501281499862671, 0.09036678075790405, 0.02223050780594349, 0.021345015615224838, 0.07093255966901779, 0.022603346034884453, 0.0065712821669876575, 0.0024700562935322523, 0.001584564452059567, 0.0058256047777831554, 0.028242532163858414, 0.10597939789295197, 0.02768327295780182, 0.3074055016040802, 0.05788320675492287, 0.12191825360059738, 0.04912149906158447, 0.00988022517412901, 0.002656475640833378, 0.0774572417140007, 0.09246399998664856, 0.024141306057572365, 0.04460082948207855, 0.04963415116071701, 0.06850910931825638, 0.020226499065756798, 0.01528638694435358, 0.0032157336827367544, 0.0017709837993606925, 0.038402386009693146, 0.21783101558685303, 0.0249335877597332, 0.03444097563624382, 0.6143449544906616, 0.01528638694435358, 0.08165167272090912, 0.0407792329788208, 0.03355548158288002, 0.00037283869460225105, 0.005312951281666756, 0.007549983914941549, 0.005312951281666756, 0.04031318426132202, 0.015146572142839432, 0.0036351773887872696, 0.05876870080828667, 0.03448757901787758, 0.004380854777991772, 0.040919046849012375, 0.03355548158288002, 0.18497459590435028, 0.14014074206352234, 0.07377545535564423, 0.03779652342200279, 0.03597893565893173, 0.01043948344886303, 0.018222492188215256, 0.034534186124801636, 0.4156685471534729, 0.004101225640624762, 0.7927016615867615, 0.0014913547784090042, 0.036864425987005234, 0.028428951278328896, 0.03649158775806427, 0.2853148281574249, 0.4510416090488434, 0.1035093441605568, 0.03830917552113533, 0.023069394752383232, 0.06543318927288055, 0.023395627737045288, 0.02740364521741867, 0.006058628670871258, 0.006757701281458139, 0.06282331794500351, 0.01766323298215866, 0.03015333041548729, 0.004660483915358782, 0.013002749532461166, 0.010486088693141937, 0.003588572610169649, 0.0010253064101561904, 0.03653819113969803, 0.0034953628201037645, 0.010020039975643158, 0.007223749998956919, 0.02423451468348503, 0.00004660483682528138, 0.01719718426465988, 0.0039614113047719, 0.03551288694143295, 0.005312951281666756, 0.003308943472802639, 0.0057323952205479145, 0.030992217361927032, 0.020226499065756798, 0.010486088693141937, 0.038821831345558167, 0.019201193004846573, 0.032996226102113724, 0.13790372014045715, 0.029361046850681305, 0.021484829485416412, 0.007177145220339298, 0.018921563401818275, 0.03215733915567398, 0.013655217364430428, 0.05420142784714699, 0.014447499997913837, 0.10849606245756149, 0.11870252341032028, 0.3390035927295685, 0.002656475640833378, 0.03919466957449913, 0.007456773892045021, 0.011185160838067532, 0.00782961305230856, 0.012769725173711777, 0.004287645220756531, 0.011837628670036793, 0.009693806059658527, 0.06799645721912384, 0.042503610253334045, 0.026890991255640984, 0.07983408868312836, 0.14149229228496552, 0.00736356433480978, 0.027823088690638542, 0.004753693472594023, 0.0006524677155539393, 0.025912290439009666, 0.09199795126914978, 0.008621894754469395, 0.26089388132095337, 0.07824952155351639, 0.017849652096629143, 0.0521974191069603, 0.015566015616059303, 0.04422799125313759, 1 ]
5
49
true
CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc2c(c1O)C(=O)OC(C)C2
[M-H]-
Isocoumarins
559.266785
1
[ 55.05500030517578, 57.034000396728516, 57.07099914550781, 59.04999923706055, 59.06100082397461, 67.05500030517578, 69.03399658203125, 69.07099914550781, 70.06600189208984, 71.05000305175781, 71.08599853515625, 73.02899932861328, 73.0479965209961, 73.06600189208984, 79.02200317382812, 79.05500030517578, 80.947998046875, 81.07099914550781, 82.94599914550781, 83.05000305175781, 83.08599853515625, 85.02899932861328, 85.06500244140625, 85.10199737548828, 87.04499816894531, 89.05999755859375, 91.05500030517578, 91.05799865722656, 93.06999969482422, 95.05000305175781, 95.08599853515625, 96.08899688720703, 97.02899932861328, 97.06500244140625, 97.10199737548828, 99.04499816894531, 99.08100128173828, 101.05999755859375, 105.06999969482422, 107.08599853515625, 109.06500244140625, 109.10199737548828, 111.04499816894531, 111.08100128173828, 113.09600067138672, 119.08599853515625, 121.06500244140625, 121.10199737548828, 123.08100128173828, 123.11699676513672, 125.09600067138672, 130.08599853515625, 131.08599853515625, 133.08599853515625, 133.1009979248047, 135.08099365234375, 135.11700439453125, 137.05999755859375, 137.0959930419922, 139.11199951171875, 143.08599853515625, 145.1009979248047, 147.08099365234375, 147.11700439453125, 149.0959930419922, 157.1009979248047, 159.11700439453125, 161.0959930419922, 161.13299560546875, 164.92100524902344, 165.1280059814453, 171.08099365234375, 171.11700439453125, 173.0959930419922, 173.13299560546875, 177.05499267578125, 183.11700439453125, 187.11199951171875, 189.09100341796875, 191.10699462890625, 197.13299560546875, 203.05299377441406, 212.9010009765625, 212.9080047607422, 225.04299926757812, 225.1280059814453, 227.0399932861328, 229.89599609375, 240.90899658203125, 247.90699768066406, 250.8939971923828, 259.0790100097656, 263.9020080566406, 264.90899658203125, 265.15899658203125, 275.9020080566406, 281.9119873046875, 282.9169921875, 283.16900634765625, 283.26300048828125, 285.010009765625, 295.9280090332031, 299.06201171875, 301.17999267578125, 302.1839904785156, 306.9200134277344, 322.9150085449219, 326.3059997558594, 336.8389892578125, 341.2359924316406, 342.2380065917969, 353.8420104980469, 358.843994140625, 360.8389892578125, 361.84100341796875, 376.8550109863281, 378.8500061035156, 392.864990234375, 396.8420104980469, 406.8450012207031, 419.85198974609375, 437.8630065917969, 509.25201416015625, 511.2669982910156, 527.2620239257812, 527.3179931640625, 541.2780151367188, 542.281982421875, 557.27197265625, 557.4390258789062, 558.2750244140625, 558.4420166015625, 559.2880249023438, 559.416015625, 560.291015625, 560.4219970703125, 561.2520141601562, 561.2990112304688, 561.39697265625 ]
[ 0.04699999839067459, 0.01899999938905239, 0.07800000160932541, 0.09300000220537186, 0.012000000104308128, 0.06199999898672104, 0.03400000184774399, 0.1120000034570694, 0.010999999940395355, 0.014999999664723873, 0.04699999839067459, 0.020999999716877937, 0.02800000086426735, 0.012000000104308128, 0.03200000151991844, 0.027000000700354576, 0.029999999329447746, 0.15800000727176666, 0.010999999940395355, 0.02800000086426735, 0.057999998331069946, 0.06400000303983688, 0.017000000923871994, 0.019999999552965164, 0.0560000017285347, 0.11900000274181366, 0.02800000086426735, 0.11100000143051147, 0.09099999815225601, 0.026000000536441803, 0.1940000057220459, 0.017000000923871994, 0.017000000923871994, 0.0430000014603138, 0.024000000208616257, 0.013000000268220901, 0.024000000208616257, 0.010999999940395355, 0.06400000303983688, 0.1469999998807907, 0.061000000685453415, 0.09099999815225601, 0.014999999664723873, 0.05000000074505806, 0.04600000008940697, 0.06800000369548798, 0.035999998450279236, 0.07400000095367432, 0.041999999433755875, 0.017000000923871994, 0.12099999934434891, 0.024000000208616257, 0.039000000804662704, 0.012000000104308128, 0.0430000014603138, 0.02199999988079071, 0.03700000047683716, 0.027000000700354576, 0.01600000075995922, 0.02199999988079071, 0.019999999552965164, 0.10899999737739563, 0.014000000432133675, 0.023000000044703484, 0.014000000432133675, 0.024000000208616257, 0.057999998331069946, 0.019999999552965164, 0.014000000432133675, 0.02500000037252903, 0.012000000104308128, 0.009999999776482582, 0.010999999940395355, 0.05000000074505806, 0.03799999877810478, 0.01600000075995922, 0.009999999776482582, 0.013000000268220901, 0.014000000432133675, 0.03099999949336052, 0.009999999776482582, 0.017999999225139618, 0.04399999976158142, 0.06499999761581421, 0.032999999821186066, 0.024000000208616257, 0.017000000923871994, 0.020999999716877937, 0.014000000432133675, 0.01600000075995922, 0.014000000432133675, 0.0430000014603138, 0.020999999716877937, 0.014999999664723873, 0.014999999664723873, 0.035999998450279236, 0.1289999932050705, 0.01600000075995922, 0.03500000014901161, 0.014000000432133675, 0.013000000268220901, 0.020999999716877937, 0.009999999776482582, 0.06400000303983688, 0.029999999329447746, 0.05999999865889549, 0.023000000044703484, 0.017000000923871994, 0.03400000184774399, 0.0560000017285347, 0.023000000044703484, 0.024000000208616257, 0.06800000369548798, 0.49900001287460327, 0.05900000035762787, 0.017000000923871994, 0.1459999978542328, 0.012000000104308128, 0.014000000432133675, 0.02800000086426735, 0.05000000074505806, 0.009999999776482582, 0.013000000268220901, 0.024000000208616257, 0.019999999552965164, 0.009999999776482582, 0.06400000303983688, 0.014000000432133675, 0.026000000536441803, 0.17100000381469727, 0.02800000086426735, 0.0860000029206276, 1, 0.061000000685453415, 0.33899998664855957, 0.014999999664723873, 0.10599999874830246, 0.07500000298023224, 0.0949999988079071 ]
36
9
false
CC1OC(=O)C(C)C1CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3
[M+K]+
Ecdysteroids
1,203.580444
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 45.03459167480469, 55.01893997192383, 56.998199462890625, 57.03459167480469, 59.013851165771484, 61.02949905395508, 71.01384735107422, 73.02950286865234, 75.00877380371094, 75.04515075683594, 87.00877380371094, 89.02442169189453, 91.04006958007812, 101.02442169189453, 103.04006958007812, 105.05571746826172, 115.04006958007812, 119.03498077392578, 121.05062866210938, 127.04006958007812, 129.0193328857422, 129.05572509765625, 131.03497314453125, 131.0713653564453, 133.05062866210938, 135.0662841796875, 140.9829559326172, 143.03497314453125, 145.05062866210938, 147.0299072265625, 147.0662841796875, 149.04554748535156, 151.0612030029297, 154.99859619140625, 157.01425170898438, 159.0299072265625, 161.04554748535156, 163.0612030029297, 170.99351501464844, 173.0091552734375, 175.02481079101562, 177.04046630859375, 179.0561065673828, 185.0091552734375, 187.02481079101562, 189.04046630859375, 191.0561065673828, 193.07176208496094, 203.0197296142578, 205.03538513183594, 223.08233642578125, 233.06668090820312, 235.08233642578125, 237.0979766845703, 245.03028869628906, 247.0459442138672, 249.06158447265625, 251.07723999023438, 253.0928955078125, 263.0772399902344, 265.0928955078125, 267.1085510253906, 279.1085510253906, 281.0877990722656, 283.10345458984375, 291.0721740722656, 293.0877990722656, 295.10345458984375, 297.1191101074219, 301.0565185546875, 303.0721740722656, 305.0877990722656, 307.10345458984375, 309.0827331542969, 309.1191101074219, 311.0983581542969, 313.114013671875, 317.0514221191406, 319.06707763671875, 321.0827331542969, 323.0983581542969, 325.114013671875, 333.04632568359375, 335.0619812011719, 337.07763671875, 341.10894775390625, 365.0725402832031, 367.08819580078125, 367.1246032714844, 369.1038513183594, 369.1402282714844, 397.1351623535156, 399.1507873535156, 405.3162841796875, 411.1507873535156, 421.3111877441406, 423.32684326171875, 425.13006591796875, 425.3424987792969, 427.1457214355469, 429.1613464355469, 439.1457214355469, 441.1613464355469, 449.09368896484375, 451.1093444824219, 457.1562805175781, 537.3585205078125, 539.3742065429688, 553.3534545898438, 555.3690795898438, 565.3534545898438, 569.348388671875, 571.364013671875, 573.3796997070312, 581.348388671875, 583.364013671875, 683.4164428710938, 685.43212890625, 699.411376953125, 701.427001953125, 703.4426879882812, 707.4739990234375, 715.4063110351562, 717.4219360351562, 719.4375610351562, 731.4011840820312, 745.4168701171875, 747.4324951171875, 763.4274291992188, 791.4223022460938, 805.43798828125, 821.432861328125, 833.432861328125, 835.4485473632812, 835.4849243164062, 837.4641723632812, 839.4798583984375, 843.45361328125, 845.4692993164062, 861.4641723632812, 863.4798583984375, 865.4591064453125, 865.4954833984375, 867.5111694335938, 869.5267944335938, 877.4591064453125, 879.4747314453125, 881.4904174804688, 883.5060424804688, 885.521728515625, 891.4747314453125, 893.4540405273438, 893.4904174804688, 895.4696655273438, 897.4852905273438, 899.5009765625, 901.5166015625, 905.4540405273438, 907.4696655273438, 909.4852905273438, 911.5009765625, 919.4696655273438, 921.4852905273438, 923.5009765625, 935.464599609375, 937.480224609375, 949.480224609375, 951.4959106445312, 953.5115356445312, 955.4907836914062, 955.5271606445312, 957.5064697265625, 965.4751586914062, 967.4907836914062, 969.5064697265625, 971.5220947265625, 981.5064697265625, 983.5220947265625, 985.5377197265625, 1009.5013427734375, 1011.5170288085938, 1013.5326538085938, 1021.5013427734375, 1023.5170288085938, 1025.53271484375, 1027.54833984375, 1029.56396484375, 1031.57958984375, 1039.511962890625, 1041.527587890625, 1043.543212890625, 1045.558837890625, 1047.5745849609375, 1053.527587890625, 1067.5068359375, 1069.5224609375, 1071.5382080078125, 1081.5224609375, 1083.5382080078125, 1085.5538330078125, 1087.5694580078125, 1089.5850830078125, 1093.5224609375, 1097.5174560546875, 1099.5330810546875, 1101.5487060546875, 1111.5330810546875, 1113.5487060546875, 1115.5643310546875, 1127.5279541015625, 1129.5435791015625, 1131.559326171875, 1133.574951171875, 1141.5435791015625, 1143.559326171875, 1145.574951171875, 1157.574951171875, 1159.55419921875, 1159.590576171875, 1161.56982421875, 1171.55419921875, 1173.56982421875, 1175.58544921875, 1185.56982421875, 1201.5648193359375, 1203.5804443359375 ]
[ 0.14381596446037292, 0.26278308033943176, 0.13710421323776245, 0.001229634159244597, 0.40644532442092896, 0.012911158613860607, 0.06030330806970596, 0.84173583984375, 0.006711753085255623, 0.26959729194641113, 0.14197151362895966, 0.04349830746650696, 0.022850701585412025, 0.007070396561175585, 0.012911158613860607, 0.01245004590600729, 0.057331692427396774, 0.04939030483365059, 0.042114969342947006, 0.00886361300945282, 0.22420330345630646, 0.10067629814147949, 0.008197560906410217, 0.029306281358003616, 0.22210267186164856, 0.06296751648187637, 0.0499538891017437, 0.0066092838533222675, 0.0019469207618385553, 0.05466748774051666, 0.05804898217320442, 0.2688800096511841, 0.24080336093902588, 0.02940875105559826, 0.05256685987114906, 0.1146121546626091, 0.0765959620475769, 0.05697305127978325, 0.038887180387973785, 0.26365405321121216, 0.06624653935432434, 0.080233633518219, 0.10667076706886292, 0.09104416519403458, 0.11025720089673996, 0.05133722722530365, 0.07715954631567001, 0.08197560906410217, 0.0639922097325325, 0.07362435013055801, 0.005738292820751667, 0.027051951736211777, 0.04682856798171997, 0.009273490868508816, 0.004457423929125071, 0.12542268633842468, 0.03909211978316307, 0.010298185981810093, 0.010298185981810093, 0.048724252730607986, 0.05891996994614601, 0.0422174409031868, 0.07275335490703583, 0.17921918630599976, 0.05497489497065544, 0.02587355300784111, 0.06086689233779907, 0.03668408468365669, 0.03079208917915821, 0.041858796030282974, 0.06250640749931335, 0.021621067076921463, 0.032585304230451584, 0.032585304230451584, 0.046777334064245224, 0.035095807164907455, 0.014653140679001808, 0.0633261576294899, 0.06691259145736694, 0.06260887533426285, 0.05487242713570595, 0.056614406406879425, 0.05599959194660187, 0.188543900847435, 0.14673633873462677, 0.03898965194821358, 0.03898965194821358, 0.03668408468365669, 0.18244697153568268, 0.01470437552779913, 0.0066092838533222675, 0.025002561509609222, 0.02812788262963295, 0.011066707782447338, 0.06552925705909729, 0.03842606768012047, 0.01957167685031891, 0.09334972500801086, 0.03555692359805107, 0.02336305007338524, 0.0478532649576664, 0.013269802555441856, 0.006250640377402306, 0.00830003060400486, 0.04103904217481613, 0.020596371963620186, 0.04242238029837608, 0.04242238029837608, 0.04262731969356537, 0.004047546070069075, 0.051132287830114365, 0.08873859792947769, 0.2054513841867447, 0.019776616245508194, 0.22261501848697662, 0.13269802927970886, 0.032687775790691376, 0.021057484671473503, 0.03289271518588066, 0.007787683047354221, 0.06573419272899628, 0.0633261576294899, 0.18475253880023956, 0.04739215224981308, 0.027513064444065094, 0.31227585673332214, 0.17291730642318726, 0.04769955947995186, 0.27092939615249634, 0.11235782504081726, 0.08592069149017334, 0.04390818625688553, 0.028640229254961014, 0.10692694038152695, 0.0154728963971138, 0.008504969999194145, 0.008556204847991467, 0.04293472692370415, 0.05938108265399933, 0.021416129544377327, 0.011425350792706013, 0.05021006241440773, 0.19387231767177582, 0.16425862908363342, 0.023977866396307945, 0.007838917896151543, 0.06496567279100418, 0.08904600888490677, 0.37596064805984497, 0.5968337059020996, 0.12824060022830963, 0.04262731969356537, 0.09826826304197311, 0.017368583008646965, 0.010298185981810093, 0.017112409695982933, 0.2143149971961975, 0.10708064585924149, 0.03120196796953678, 0.07475151121616364, 0.015831539407372475, 0.10446766763925552, 0.06450455635786057, 0.016395121812820435, 0.08899477124214172, 0.03330259397625923, 0.061123065650463104, 0.01798339933156967, 0.0681934654712677, 0.030177272856235504, 0.018393278121948242, 0.013679680414497852, 0.036069270223379135, 0.01813710480928421, 0.027513064444065094, 0.03555692359805107, 0.09232503175735474, 0.07244594395160675, 0.01245004590600729, 0.0675274133682251, 0.07956758141517639, 0.03919459134340286, 0.056768111884593964, 0.10984732210636139, 0.019161799922585487, 0.0050210063345730305, 0.308330774307251, 0.09724356979131699, 0.06875704228878021, 0.0478532649576664, 0.06470949947834015, 0.02530997060239315, 0.33855926990509033, 0.11415103822946548, 0.0365816168487072, 0.09616763889789581, 0.024387745186686516, 0.016702530905604362, 0.0380161888897419, 0.016395121812820435, 0.029203811660408974, 0.19084946811199188, 0.0682959333062172, 0.01526795793324709, 0.009888308122754097, 0.0027666769456118345, 0.015114253386855125, 0.14407214522361755, 0.11302387714385986, 0.003176555037498474, 0.2055538445711136, 0.007787683047354221, 0.02756430022418499, 0.5865355134010315, 0.6347986459732056, 0.04570140317082405, 0.0068142227828502655, 0.4360077977180481, 0.16641049087047577, 0.20647607743740082, 0.1295214742422104, 0.0344809927046299, 0.09555282443761826, 0.014550670981407166, 0.08638180047273636, 0.021416129544377327, 0.21774771809577942, 0.019469207152724266, 1 ]
5
49
true
C=C1CCC2(C(=O)OC3OC(O)C(COC4OC(CO)C(O)C(O)C4O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1
[M-H]-
Oleanane triterpenoids
337.238434
-1
[ 17.0032901763916, 275.165283203125, 293.17584228515625, 301.21728515625, 303.1965637207031, 305.17584228515625, 317.21221923828125, 319.19146728515625, 319.2278747558594, 321.2071228027344, 333.2071228027344, 335.2227783203125, 337.2384338378906 ]
[ 0.0025067224632948637, 0.010573811829090118, 0.00305364397354424, 0.6159245371818542, 0.2103823870420456, 0.0030080671422183514, 0.37186089158058167, 0.02880452200770378, 0.6476459503173828, 0.022287042811512947, 0.016362061724066734, 0.07593090832233429, 1 ]
5
49
true
CC1=CC(O)CC(C)(O)C=CC(C(C)C)CCC(C)(O)C2OC2C1
[M-H]-
Cembrane diterpenoids
224.058716
1
[ 29.0385799407959, 30.033830642700195, 34.994998931884766, 42.03382873535156, 43.01784133911133, 44.04948043823242, 44.97935104370117, 44.997108459472656, 45.03348922729492, 46.994998931884766, 47.012760162353516, 49.010650634765625, 49.028411865234375, 55.01784133911133, 56.97935104370117, 56.997108459472656, 57.03348922729492, 58.994998931884766, 59.012760162353516, 59.04914093017578, 61.010650634765625, 61.028411865234375, 63.02629852294922, 72.04438781738281, 72.99201965332031, 73.01065063476562, 73.02841186523438, 74.00589752197266, 74.02365112304688, 75.0076675415039, 75.02629852294922, 76.02155303955078, 76.03929901123047, 77.02332305908203, 78.05494689941406, 79.03897094726562, 83.01275634765625, 85.02841186523438, 86.00589752197266, 86.02365112304688, 86.98990631103516, 87.0076675415039, 87.04405975341797, 88.02155303955078, 88.03929901123047, 89.00556182861328, 89.02332305908203, 89.05970764160156, 90.03720092773438, 90.05494689941406, 91.02120971679688, 91.03897094726562, 92.07060241699219, 93.03685760498047, 93.05461883544922, 99.0076675415039, 100.96917724609375, 101.00556182861328, 101.02332305908203, 102.00080871582031, 102.03720092773438, 102.98483276367188, 103.02120971679688, 103.03897094726562, 104.0164566040039, 105.00048065185547, 105.03685760498047, 105.05461883544922, 106.03211212158203, 107.01612854003906, 107.07026672363281, 109.03177642822266, 114.98483276367188, 116.0164566040039, 117.00048065185547, 117.9957275390625, 119.01612854003906, 120.01138305664062, 122.02703094482422, 124.04267883300781, 129.00047302246094, 130.979736328125, 131.01612854003906, 132.01138305664062, 132.04776000976562, 132.99539184570312, 133.0317840576172, 134.0270233154297, 135.01104736328125, 135.04742431640625, 136.0426788330078, 137.0266876220703, 144.99539184570312, 146.0270233154297, 147.01104736328125, 148.0426788330078, 149.0266876220703, 150.05833435058594, 151.04234313964844, 152.073974609375, 153.0579833984375, 158.0270233154297, 160.0426788330078, 161.0266876220703, 162.05833435058594, 163.04234313964844, 176.03758239746094, 178.05323791503906, 180.0688934326172, 188.03758239746094, 189.0216064453125, 206.04815673828125, 207.03216552734375, 224.0587158203125 ]
[ 0.018307514488697052, 0.0035206759348511696, 0.02931762859225273, 0.04506465420126915, 0.005377032328397036, 0.11963897198438644, 0.670272707939148, 0.016387145966291428, 0.01574702374637127, 0.3756241202354431, 0.028805531561374664, 0.02202022820711136, 0.01593906059861183, 0.0036487006582319736, 0.024836769327521324, 0.01229035947471857, 0.3644859790802002, 0.5078095197677612, 0.03853539749979973, 0.08462424576282501, 0.5516579151153564, 0.015554986894130707, 0.17584176361560822, 0.00396876223385334, 0.01427474059164524, 0.03405454009771347, 0.012354372069239616, 0.3843938112258911, 0.04756113141775131, 0.13032902777194977, 0.0076174624264240265, 0.2120727151632309, 0.013122519478201866, 0.048585329204797745, 0.0137626426294446, 0.001344258082099259, 0.026565100997686386, 0.2114325910806656, 0.014402765780687332, 0.00038407373358495533, 0.03936756029725075, 0.011842274107038975, 0.04423249140381813, 0.27090001106262207, 0.02938164211809635, 0.7731404304504395, 0.016451159492135048, 0.006593266036361456, 0.030981948599219322, 0.0024964793119579554, 0.1611829400062561, 0.021700166165828705, 0.0005120983114466071, 0.013122519478201866, 0.008129561319947243, 0.00550505705177784, 0.00044808603706769645, 0.005569069180637598, 0.142555370926857, 0.003328639082610607, 0.05940340459346771, 0.004800921771675348, 0.0313660204410553, 0.3633337616920471, 0.013506593182682991, 0.055626679211854935, 0.021892203018069267, 0.008193572983145714, 0.004352835938334465, 0.004608884919434786, 0.0025604916736483574, 0.0007681474671699107, 0.08065548539161682, 0.011202150955796242, 1, 0.001856356393545866, 0.5885289907455444, 0.031109973788261414, 0.15689411759376526, 0.008641659282147884, 0.003264626720920205, 0.006209192331880331, 0.07041352242231369, 0.007361413445323706, 0.01728331856429577, 0.08302394300699234, 0.05114582180976868, 0.050121624022722244, 0.5539623498916626, 0.016259122639894485, 0.005569069180637598, 0.3850339353084564, 0.0017283317865803838, 0.0024324669502675533, 0.012546408921480179, 0.011522212065756321, 0.04019971936941147, 0.016771219670772552, 0.014146716333925724, 0.01734733022749424, 0.00550505705177784, 0.0007041352218948305, 0.014658814296126366, 0.03629496693611145, 0.004160799086093903, 0.007041351869702339, 0.022596338763833046, 0.07758289575576782, 0.004416848067194223, 0.008065548725426197, 0.014850851148366928, 0.1859557032585144, 0.12463192641735077, 0.6548457145690918 ]
5
49
true
NC(CSCCC(O)C(=O)O)C(=O)O
[M+H]+
Aminoacids
498.899994
-1
[ 98.70177459716797, 118.61508178710938, 169.05870056152344, 219.18524169921875, 268.8489074707031, 341.8475036621094, 367.16552734375, 384.69781494140625, 418.7850646972656, 452.7740478515625, 498.896240234375 ]
[ 0.20520520210266113, 0.007007007021456957, 0.12812812626361847, 0.07907907664775848, 0.03703703731298447, 0.009009009227156639, 0.049049049615859985, 0.06306306272745132, 0.182182177901268, 0.036036036908626556, 1 ]
14
24
false
O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
[M-H]-
null
229.123398
-1
[ 39.02402114868164, 49.00836944580078, 55.01893997192383, 65.0396728515625, 67.0189437866211, 69.03459167480469, 79.0189437866211, 91.0189437866211, 93.03459167480469, 97.02950286865234, 107.08661651611328, 115.0553207397461, 121.02950286865234, 131.0866241455078, 133.10226440429688, 143.0502471923828, 155.0866241455078, 171.117919921875, 173.06080627441406, 173.13357543945312, 185.13357543945312, 187.07644653320312, 189.09210205078125, 199.1128387451172, 201.1284942626953, 203.10775756835938, 213.09210205078125, 227.10775756835938, 229.12339782714844 ]
[ 0.002733849221840501, 0.002313256962224841, 0.002313256962224841, 0.002733849221840501, 0.006813593674451113, 0.002481493866071105, 0.00992597546428442, 0.0030703230295330286, 0.010977456346154213, 0.028516151010990143, 0.012828062288463116, 0.09736709296703339, 0.05366756394505501, 0.1787937432527542, 0.0011355988681316376, 0.006855652667582035, 0.03141823783516884, 0.45562753081321716, 0.040292732417583466, 0.016445154324173927, 0.23919078707695007, 0.009673620574176311, 0.0015561911277472973, 0.06216352805495262, 0.03882065787911415, 0.0012197173200547695, 0.013248654082417488, 0.2195911854505539, 1 ]
5
49
true
CC1=CC2=C(CC(C)(C)C2)C2=C(COC2=O)C1
[M-H]-
Lactarane sesquiterpenoids
393.227173
1
[ 39.02293014526367, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 45.069881439208984, 47.04914093017578, 51.02293014526367, 53.03858184814453, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.04914093017578, 59.08552932739258, 65.03858184814453, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.04914093017578, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.04914093017578, 83.08553314208984, 85.02841186523438, 85.06478881835938, 85.10118103027344, 87.04405975341797, 87.08043670654297, 89.0960922241211, 93.03349304199219, 95.04914093017578, 97.02841186523438, 97.06478881835938, 99.04405975341797, 99.08043670654297, 101.05970764160156, 101.0960922241211, 103.07536315917969, 105.09101104736328, 107.04914093017578, 109.02841186523438, 111.04405975341797, 113.05970764160156, 113.0960922241211, 115.07536315917969, 115.11174011230469, 121.10118103027344, 123.04405975341797, 123.11682891845703, 125.05970764160156, 125.0960922241211, 125.13247680664062, 127.07536315917969, 127.11174011230469, 129.09100341796875, 131.10665893554688, 133.122314453125, 137.05970764160156, 139.0753631591797, 141.09100341796875, 143.10665893554688, 145.122314453125, 149.05970764160156, 149.09608459472656, 151.0753631591797, 151.1117401123047, 153.09100341796875, 153.1273956298828, 155.10665893554688, 155.14303588867188, 157.122314453125, 157.15869140625, 159.0440673828125, 159.13795471191406, 161.05970764160156, 163.0753631591797, 165.09100341796875, 167.10665893554688, 169.122314453125, 171.1015625, 171.13795471191406, 177.05462646484375, 179.0702667236328, 179.10665893554688, 181.08592224121094, 181.122314453125, 183.1015625, 183.13795471191406, 185.11721801757812, 185.1536102294922, 187.13287353515625, 187.1692657470703, 191.10665893554688, 193.122314453125, 195.13795471191406, 197.11721801757812, 197.1536102294922, 199.13287353515625, 207.1015625, 209.08084106445312, 209.11721801757812, 209.1536102294922, 211.09649658203125, 211.13287353515625, 213.1121368408203, 213.1485137939453, 215.16416931152344, 217.17982482910156, 221.11721801757812, 223.13287353515625, 231.13795471191406, 233.1536102294922, 237.1121368408203, 237.1485137939453, 239.12779235839844, 239.16416931152344, 241.1434326171875, 241.17982482910156, 243.15908813476562, 247.09649658203125, 247.1692657470703, 249.1121368408203, 249.1485137939453, 251.12779235839844, 251.16416931152344, 253.1434326171875, 255.15908813476562, 261.1121520996094, 261.1485290527344, 263.1277770996094, 263.1641845703125, 265.1434326171875, 265.1798095703125, 267.1590881347656, 267.1954650878906, 269.17474365234375, 271.13287353515625, 271.16925048828125, 271.1903991699219, 273.1849060058594, 275.1277770996094, 275.1641845703125, 275.2005615234375, 277.1434326171875, 277.1798095703125, 279.1590881347656, 281.17474365234375, 283.1903991699219, 289.1434326171875, 291.1590881347656, 291.1954650878906, 293.17474365234375, 295.1903991699219, 299.185302734375, 301.1798095703125, 301.2009582519531, 303.1590881347656, 303.1954650878906, 305.17474365234375, 305.21112060546875, 307.1903991699219, 309.1696472167969, 309.2060546875, 311.185302734375, 313.1798095703125, 315.1590881347656, 315.1954650878906, 317.21112060546875, 321.1696472167969, 321.2060546875, 323.185302734375, 323.2216796875, 325.2009582519531, 329.17474365234375, 331.1903991699219, 333.1696472167969, 333.2060546875, 335.185302734375, 335.2216796875, 337.2009582519531, 337.2373352050781, 339.21661376953125, 341.23223876953125, 343.1903991699219, 345.2060546875, 347.185302734375, 347.2216796875, 349.16455078125, 349.2009582519531, 351.1802062988281, 351.21661376953125, 353.19586181640625, 357.2060546875, 361.2009582519531, 363.1802062988281, 363.21661376953125, 365.19586181640625, 365.23223876953125, 367.2115173339844, 373.2009582519531, 375.21661376953125, 377.19586181640625, 391.2115173339844, 393.2271728515625 ]
[ 0.17419444024562836, 0.41616198420524597, 0.14733484387397766, 0.0882529690861702, 0.07752761989831924, 0.0018954278202727437, 0.00004622994674718939, 0.07267347723245621, 0.15209652483463287, 0.08968609571456909, 0.011048957705497742, 0.02491794154047966, 0.006056122947484255, 0.009014840237796307, 0.17081965506076813, 0.10258425772190094, 0.08418473601341248, 0.10591281205415726, 0.02186676487326622, 0.054690029472112656, 0.29406869411468506, 0.017752299085259438, 0.15884609520435333, 0.1183948963880539, 0.003513476112857461, 0.07923813164234161, 0.018584439530968666, 0.06823540478944778, 0.03818593546748161, 0.01779852993786335, 0.016411632299423218, 0.22352179884910583, 0.0054089040495455265, 0.09717535227537155, 0.014793583191931248, 0.06361240893602371, 0.022282835096120834, 0.028107808902859688, 0.0006934492266736925, 0.0002773796732071787, 0.05103786289691925, 0.009615829214453697, 0.01627294160425663, 0.02695205993950367, 0.1227867379784584, 0.0025888769887387753, 0.0530257485806942, 0.17211408913135529, 0.017844758927822113, 0.2473764568567276, 0.08441588282585144, 0.040081363171339035, 0.08418473601341248, 0.04683093726634979, 0.06504553556442261, 0.08030141890048981, 0.022467754781246185, 0.018908048048615456, 0.000924598949495703, 0.013684064149856567, 0.09897831827402115, 0.07734270393848419, 0.00018491978698875755, 0.0388793870806694, 0.06287273019552231, 0.07623318582773209, 0.15713559091091156, 0.08802182227373123, 0.4816698133945465, 0.07198002934455872, 0.22324441373348236, 0.01433128397911787, 0.005362674128264189, 0.02542647160589695, 0.008783689700067043, 0.046692248433828354, 0.040774814784526825, 0.06666358560323715, 0.015995562076568604, 0.07711154967546463, 0.002311497461050749, 0.04595256969332695, 0.005640053655952215, 0.027368128299713135, 0.10147473216056824, 0.04257778078317642, 0.24719153344631195, 0.023438584059476852, 0.07285840064287186, 0.011465026997029781, 0.04525911808013916, 0.0002773796732071787, 0.02727566845715046, 0.04086727276444435, 0.05173131078481674, 0.050251953303813934, 0.05570708587765694, 0.027506818994879723, 0.03767740726470947, 0.0004622994747478515, 0.02491794154047966, 0.0784522220492363, 0.039942674338817596, 0.07378299534320831, 0.08626507967710495, 0.034348852932453156, 0.1616661250591278, 0.09324580430984497, 0.016411632299423218, 0.06615505367517471, 0.018538208678364754, 0.00457676500082016, 0.008691229857504368, 0.004391844850033522, 0.019092967733740807, 0.0021265775430947542, 0.026674680411815643, 0.007304331753402948, 0.029910776764154434, 0.006564652547240257, 0.054505109786987305, 0.0011557487305253744, 0.03374786302447319, 0.03185243532061577, 0.17502658069133759, 0.026535989716649055, 0.04202302172780037, 0.013684064149856567, 0.01594933122396469, 0.10452590882778168, 0.014100134372711182, 0.2648051381111145, 0.017613610252738, 0.09643567353487015, 0.03827839717268944, 0.0004160695243626833, 0.0044843051582574844, 0.11432666331529617, 0.07752761989831924, 0.02815403789281845, 0.008691229857504368, 0.01728999987244606, 0.03471869230270386, 0.013868984766304493, 0.026351070031523705, 0.07003837078809738, 0.03139013424515724, 0.014238824136555195, 0.01516342256218195, 0.06546160578727722, 0.17188294231891632, 0.03513475880026817, 0.14215709269046783, 0.05792612582445145, 0.0035597060341387987, 0.009985668584704399, 0.018584439530968666, 0.08154962956905365, 0.007535481359809637, 0.16762979328632355, 0.033285561949014664, 0.07789745926856995, 0.013684064149856567, 0.03494983911514282, 0.02135823667049408, 0.3701169490814209, 0.010540427640080452, 1, 0.0055938237346708775, 0.04595256969332695, 0.013961444608867168, 0.0018029679777100682, 0.0014793582959100604, 0.03716887906193733, 0.08876150101423264, 0.11654569953680038, 0.006333502940833569, 0.6237344741821289, 0.021820535883307457, 0.13758032023906708, 0.02930978685617447, 0.009985668584704399, 0.01474735327064991, 0.007443021517246962, 0.009199759922921658, 0.01946280710399151, 0.020895935595035553, 0.039387915283441544, 0.05052933469414711, 0.04165318235754967, 0.0040682354010641575, 0.016504092141985893, 0.013961444608867168, 0.21168692409992218, 0.007951551117002964, 0.00915353000164032, 0.02168184518814087, 0.003374786116182804, 0.05986778065562248, 0.002635106910020113, 0.020479867234826088, 0.32125189900398254, 0.061948131769895554, 0.056677915155887604, 0.2821876108646393 ]
5
49
true
CC(=O)OC1CCC2(C)C(C(=O)C(O)C(C)C2(O)CCc2ccoc2)C1(C)C
[M+H]+
Labdane diterpenoids
463.123474
1
[ 258.0520324707031, 268.0229187011719, 268.03759765625, 286.04364013671875, 286.0583190917969, 287.0465393066406, 287.0594482421875, 301.0273132324219, 301.0709228515625, 302.00286865234375, 302.0631103515625, 302.07684326171875, 303.0729064941406, 463.1125183105469, 463.13580322265625 ]
[ 0.018018018454313278, 0.006006006151437759, 0.011011010967195034, 0.09009008854627609, 0.03303303197026253, 0.01001000963151455, 0.01001000963151455, 0.015015015378594398, 1, 0.006006006151437759, 0.06506506353616714, 0.1411411464214325, 0.023023022338747978, 0.1501501500606537, 0.18918919563293457 ]
4
25
false
COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2OC2OC(CO)C(O)C(O)C2O)ccc1O
[M+H]+
Anthocyanidins
611.155884
-1
[ 39.02402114868164, 43.055320739746094, 44.998199462890625, 51.02402114868164, 53.039669036865234, 55.055320739746094, 57.03459167480469, 57.07096862792969, 65.0396728515625, 67.0189437866211, 67.0553207397461, 69.03459167480469, 69.07096862792969, 71.05023956298828, 71.08661651611328, 73.06588745117188, 79.0189437866211, 81.03459167480469, 83.05023956298828, 85.06588745117188, 87.08154296875, 93.07096862792969, 95.01384735107422, 97.02950286865234, 99.04515075683594, 101.06079864501953, 103.07644653320312, 111.04515075683594, 113.06079864501953, 115.07644653320312, 117.09210205078125, 123.00877380371094, 123.08154296875, 125.02442169189453, 127.04006958007812, 129.05572509765625, 131.0713653564453, 133.0294952392578, 133.08702087402344, 135.04515075683594, 137.06080627441406, 139.07644653320312, 141.09210205078125, 151.04006958007812, 153.05572509765625, 155.0713653564453, 181.08702087402344, 183.10267639160156, 413.0666809082031, 437.1030578613281, 439.0459289550781, 441.06158447265625, 449.0666809082031, 451.08233642578125, 453.06158447265625, 453.0979919433594, 457.0928955078125, 465.06158447265625, 467.0772399902344, 467.1136169433594, 469.0928955078125, 479.0772399902344, 481.0928955078125, 483.0721740722656, 483.1085510253906, 485.1241760253906, 487.13983154296875, 493.0928955078125, 495.0721740722656, 495.1085510253906, 497.0877990722656, 499.10345458984375, 501.1191101074219, 507.0721740722656, 507.1085510253906, 509.0877990722656, 511.06707763671875, 511.10345458984375, 511.13983154296875, 513.0463256835938, 513.1190795898438, 513.155517578125, 515.134765625, 517.150390625, 523.0670776367188, 523.1034545898438, 523.1762084960938, 525.0463256835938, 525.0827026367188, 525.1190795898438, 527.0619506835938, 527.098388671875, 529.114013671875, 531.1296997070312, 535.1398315429688, 537.0827026367188, 537.1190795898438, 537.155517578125, 539.0619506835938, 539.098388671875, 539.134765625, 541.07763671875, 541.114013671875, 543.09326171875, 545.1089477539062, 547.1245727539062, 549.1190795898438, 551.0619506835938, 551.098388671875, 551.134765625, 553.07763671875, 555.09326171875, 557.1089477539062, 559.1245727539062, 561.1402587890625, 563.134765625, 565.07763671875, 565.114013671875, 565.150390625, 567.09326171875, 567.1296997070312, 567.1660766601562, 569.1089477539062, 571.1245727539062, 579.1296997070312, 581.1089477539062, 581.1453247070312, 583.1245727539062, 583.1609497070312, 585.1402587890625, 593.1453247070312, 595.1245727539062, 609.1402587890625, 611.1558837890625 ]
[ 0.00929650105535984, 0.04117022082209587, 0.024057069793343544, 0.00641268864274025, 0.001973134931176901, 0.014532898552715778, 0.014115503989160061, 0.008461713790893555, 0.014950292184948921, 0.007171587087213993, 0.08385823667049408, 0.08393412828445435, 0.03862791135907173, 0.038665857166051865, 0.023070501163601875, 0.06655535846948624, 0.004098049830645323, 0.03320179134607315, 0.0014798511983826756, 0.0061470745131373405, 0.000948622589930892, 0.02656143344938755, 0.013622220605611801, 0.07380283623933792, 0.014343174174427986, 0.23362676799297333, 0.09706306457519531, 0.010434848256409168, 0.029027851298451424, 0.013470441102981567, 0.00929650105535984, 0.0001897245238069445, 0.015974804759025574, 0.0001517796190455556, 0.0001897245238069445, 0.0004553388571366668, 0.0001517796190455556, 0.007323366589844227, 0.0001138347142841667, 0.027244441211223602, 0.0128253772854805, 0.025916369631886482, 0.0010624573333188891, 0.01772027090191841, 0.017834104597568512, 0.04333307966589928, 0.013736055232584476, 0.012142369523644447, 0.013470441102981567, 0.062457311898469925, 0.04693784564733505, 0.02455035224556923, 0.01100402232259512, 0.03077331744134426, 0.16331486403942108, 0.021173255518078804, 0.0011004022089764476, 0.0391591414809227, 0.09922592341899872, 0.0010245124576613307, 0.019541624933481216, 0.008537603542208672, 0.14024436473846436, 0.06181224808096886, 0.012218259274959564, 0.015253851190209389, 0.023753510788083076, 0.0131668820977211, 0.005995295010507107, 0.001973134931176901, 0.1264324188232422, 0.0015557410661131144, 0.013698110356926918, 0.046975791454315186, 0.0011004022089764476, 0.022842831909656525, 0.08484480530023575, 0.04356075078248978, 0.008765272796154022, 0.03555437549948692, 0.05023905262351036, 0.025195416063070297, 0.029293466359376907, 0.008537603542208672, 0.019389845430850983, 0.021818319335579872, 0.004439553711563349, 0.05247780308127403, 0.08419974148273468, 0.014684678055346012, 0.04659634083509445, 0.012635652907192707, 0.038438186049461365, 0.012863322161138058, 0.004743113182485104, 0.09797374159097672, 0.00508461706340313, 0.006222964264452457, 0.11064734309911728, 0.0900053158402443, 0.01100402232259512, 0.15200728178024292, 0.013508385978639126, 0.021818319335579872, 0.02830689772963524, 0.008082264102995396, 0.009182666428387165, 0.08328906446695328, 0.010358958505094051, 0.016316309571266174, 0.39652425050735474, 0.2523336112499237, 0.10833270102739334, 0.11876755207777023, 0.06333004683256149, 0.032367002218961716, 0.033125899732112885, 0.12647037208080292, 0.08511041849851608, 0.10977460443973541, 0.10821886360645294, 0.21829703450202942, 0.10002277046442032, 0.04625483974814415, 0.15352508425712585, 0.06139485538005829, 0.35747894644737244, 0.05695530027151108, 0.25297868251800537, 0.028572512790560722, 0.14957880973815918, 0.1414206624031067, 0.02546103112399578, 1 ]
5
49
true
CCCC1Cc2c(c(OC)c3c(=O)cc4oc5c6c(c(OC)c7c(=O)cc8oc2c3c4c8c57)C(=O)OC(CCC)C6O)C(=O)O1
[M-H]-
Ericamycins
205.087021
-1
[ 25.00836944580078, 41.00328826904297, 44.998199462890625, 51.02402114868164, 53.00328826904297, 59.013851165771484, 67.0189437866211, 67.0553207397461, 68.99819946289062, 77.00328826904297, 77.0396728515625, 83.01384735107422, 83.05023956298828, 85.02950286865234, 93.03459167480469, 95.01384735107422, 95.05023956298828, 107.01384735107422, 108.99311828613281, 109.02950286865234, 109.06588745117188, 111.00877380371094, 119.01384735107422, 119.05023956298828, 121.02950286865234, 123.04515075683594, 133.06588745117188, 135.00877380371094, 135.08154296875, 137.0244140625, 139.04006958007812, 145.06588745117188, 157.06588745117188, 159.08154296875, 161.0244140625, 161.09718322753906, 163.04006958007812, 165.05572509765625, 175.04006958007812, 177.05572509765625, 179.0713653564453, 187.07644653320312, 189.05572509765625, 203.0713653564453, 205.08702087402344 ]
[ 0.0003015075344592333, 0.07159128785133362, 0.007470686919987202, 0.0012060301378369331, 0.02649916335940361, 0.007001675199717283, 0.20844221115112305, 0.020536012947559357, 0.007403685245662928, 0.012026800774037838, 0.027135677635669708, 0.04345058649778366, 0.003216080367565155, 0.0017755443695932627, 1, 0.017051925882697105, 0.010217755101621151, 0.10174204409122467, 0.03879396989941597, 0.22087101638317108, 0.0003350083716213703, 0.026264656335115433, 0.02864321693778038, 0.0025795644614845514, 0.031490787863731384, 0.0001005025114864111, 0.00016750418581068516, 0.002278056927025318, 0.00214405357837677, 0.5488442182540894, 0.018793970346450806, 0.0013065326493233442, 0.003149078693240881, 0.0038190954364836216, 0.0013735343236476183, 0.016917923465371132, 0.0004020100459456444, 0.0007370184175670147, 0.0014405359979718924, 0.002211055252701044, 0.0009045226033776999, 0.00016750418581068516, 0.00214405357837677, 0.0017085426952689886, 0.03413735330104828 ]
5
49
true
CC(C)=CCOc1ccc(C(=O)O)cc1
[M-H]-
Simple phenolic acids
969.539978
1
[ 325.1889953613281, 325.197998046875, 325.20599365234375, 326.1929931640625, 326.2030029296875, 365.1050109863281, 433.218994140625 ]
[ 1, 0.9800000190734863, 0.4970000088214874, 0.10700000077486038, 0.34200000762939453, 0.47699999809265137, 0.07500000298023224 ]
51
31
false
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C
[M+Na]+
Dammarane and Protostane triterpenoids
453.190765
1
[ 55.054229736328125, 57.03348922729492, 57.069881439208984, 65.03858184814453, 67.05422973632812, 68.99710845947266, 69.06987762451172, 71.08553314208984, 75.04405975341797, 79.05422973632812, 81.06987762451172, 83.08553314208984, 93.06987762451172, 95.08553314208984, 97.10118103027344, 105.06987762451172, 107.08553314208984, 109.10118103027344, 111.0076675415039, 111.04405975341797, 111.11682891845703, 113.13247680664062, 115.14813232421875, 117.06987762451172, 119.08553314208984, 121.02841186523438, 121.10118103027344, 123.04405975341797, 123.11682891845703, 125.05970764160156, 125.13247680664062, 127.03897094726562, 127.14813232421875, 133.02841186523438, 133.10118103027344, 135.0440673828125, 135.11683654785156, 137.0233154296875, 137.13247680664062, 139.14813232421875, 141.1637725830078, 147.11683654785156, 149.13247680664062, 151.14813232421875, 153.0182342529297, 155.0338897705078, 157.04954528808594, 165.0182342529297, 175.03897094726562, 177.05462646484375, 197.04444885253906, 203.0338897705078, 205.04954528808594, 207.02879333496094, 209.04444885253906, 211.0601043701172, 213.07574462890625, 239.10665893554688, 241.122314453125, 243.13795471191406, 245.1536102294922, 247.0601043701172, 247.1692657470703, 257.0444641113281, 257.1535949707031, 259.0600891113281, 269.0444641113281, 271.0600891113281, 273.03936767578125, 273.07574462890625, 275.0550231933594, 275.0914001464844, 277.0706481933594, 283.0237121582031, 285.03936767578125, 287.0550231933594, 297.03936767578125, 297.1485290527344, 299.0550231933594, 299.1641845703125, 301.0706481933594, 301.1798095703125, 303.0499267578125, 303.0863037109375, 305.0655822753906, 311.01861572265625, 311.0550231933594, 313.0342712402344, 313.0706481933594, 315.0499267578125, 315.1590881347656, 317.0655822753906, 317.17474365234375, 319.08123779296875, 325.1434326171875, 327.0499267578125, 327.1590881347656, 329.0655822753906, 331.08123779296875, 339.0499267578125, 341.0655822753906, 341.1383361816406, 343.08123779296875, 343.15399169921875, 345.0968933105469, 365.1383361816406, 367.15399169921875, 369.0968933105469, 369.1696472167969, 371.1125183105469, 379.08123779296875, 379.15399169921875, 381.0968933105469, 381.1696472167969, 383.1125183105469, 383.185302734375, 385.128173828125, 385.2009582519531, 387.1438293457031, 389.15948486328125, 391.15399169921875, 395.1125183105469, 397.128173828125, 397.2009582519531, 399.1438293457031, 401.15948486328125, 403.1751403808594, 407.1488952636719, 407.185302734375, 409.128173828125, 409.16455078125, 411.1438293457031, 411.1802062988281, 413.15948486328125, 421.16455078125, 423.1438293457031, 423.1802062988281, 425.15948486328125, 425.19586181640625, 435.1802062988281, 437.15948486328125, 451.1751403808594, 453.1907653808594 ]
[ 0.06244105473160744, 0.01795818842947483, 0.11183589696884155, 0.029275385662913322, 0.0673530325293541, 0.04735146090388298, 0.10075447708368301, 0.01328198704868555, 0.00019647910085041076, 0.07988840341567993, 0.09411348402500153, 0.11678717285394669, 0.037527505308389664, 0.04043539613485336, 0.027074819430708885, 0.15525777637958527, 0.1253143697977066, 0.4756366014480591, 0.020787488669157028, 0.10515560954809189, 0.12020590901374817, 0.02039453014731407, 0.00888085551559925, 0.021455517038702965, 0.06468091905117035, 0.028253693133592606, 0.1077098399400711, 0.07175416499376297, 0.26446086168289185, 0.016071990132331848, 0.03658440709114075, 0.0016504244413226843, 0.050573717802762985, 0.0063266269862651825, 0.059729643166065216, 0.01579691842198372, 0.06959289312362671, 0.039138637483119965, 0.057096824049949646, 0.0822068527340889, 0.024088336154818535, 0.016622131690382957, 0.055210623890161514, 0.00007859163451939821, 0.08193178474903107, 0.0397280715405941, 0.03120088018476963, 0.004047469235956669, 0.005894372705370188, 0.02766425721347332, 0.0012967620277777314, 0.01732945628464222, 0.01060987077653408, 0.10468406230211258, 0.07006444782018661, 0.011317196302115917, 0.014893115498125553, 0.03175102174282074, 0.00019647910085041076, 0.027782144024968147, 0.0006680288934148848, 0.010216913186013699, 0.00023577491811010987, 0.027782144024968147, 0.030965104699134827, 0.01831185072660446, 0.046211883425712585, 0.07328670471906662, 0.004990568850189447, 0.06644923239946365, 0.03257623314857483, 0.04625117778778076, 0.0021612700074911118, 0.024284815415740013, 0.04758723825216293, 0.036230746656656265, 0.016936497762799263, 0.016386356204748154, 0.12570732831954956, 0.015403960831463337, 0.2569553554058075, 0.0003929582017008215, 0.0008645080379210413, 0.05367808789014816, 0.018704809248447418, 0.020983967930078506, 0.13171958923339844, 0.07116472721099854, 0.17624174058437347, 0.2120402455329895, 0.009038038551807404, 0.0279393270611763, 0.023970449343323708, 0.006562401540577412, 0.02294875867664814, 0.1710153967142105, 0.04566174000501633, 1, 0.39814522862434387, 0.09195221960544586, 0.06263753771781921, 0.013399873860180378, 0.13981452584266663, 0.002632819814607501, 0.03076862543821335, 0.016189876943826675, 0.008645080029964447, 0.008723671548068523, 0.049669913947582245, 0.008370009250938892, 0.03135806322097778, 0.05690034478902817, 0.08782615512609482, 0.03285130485892296, 0.08593995869159698, 0.0035366236697882414, 0.060358379036188126, 0.013203395530581474, 0.05245991796255112, 0.007544797379523516, 0.019569318741559982, 0.08888714015483856, 0.08652939647436142, 0.023695379495620728, 0.014618044719099998, 0.006994655821472406, 0.001532536931335926, 0.045229487121105194, 0.018744105473160744, 0.06951430439949036, 0.027782144024968147, 0.046408362686634064, 0.028332285583019257, 0.042950328439474106, 0.024834956973791122, 0.035955674946308136, 0.03568060323596001, 0.025424394756555557, 0.0723436027765274, 0.0989861711859703, 0.02176988311111927, 0.020905375480651855, 0.32843446731567383 ]
5
49
true
COc1c(-c2ccc(O)c(O)c2CC2C(C)=CCCC2(C)C)oc2cc(O)cc(O)c2c1=O
[M+H]+
Flavonols
195.052368
-1
[ 41.01554870605469, 41.998329162597656, 52.0070915222168, 67.03143310546875, 68.00414276123047, 80.0038070678711, 93.0345230102539, 95.0257568359375, 110.03949737548828, 121.0167007446289, 122.00199890136719, 123.010498046875, 135.03460693359375, 136.03900146484375, 137.027099609375, 180.0299072265625 ]
[ 0.043198518455028534, 1, 0.01921273022890091, 0.05851316824555397, 0.022429699078202248, 0.11035139858722687, 0.018238209187984467, 0.030786480754613876, 0.093538299202919, 0.017420869320631027, 0.053734879940748215, 0.021931959316134453, 0.022256800904870033, 0.0215756893157959, 0.6071527600288391, 0.04041118174791336 ]
33
25
false
Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O
[M-H]-
Purine alkaloids
463.16098
-1
[ 29.0032901763916, 31.018939971923828, 41.00328826904297, 43.01893997192383, 44.998199462890625, 53.00328826904297, 55.01893997192383, 57.03459167480469, 59.013851165771484, 61.02949905395508, 68.99819946289062, 71.01384735107422, 73.02950286865234, 83.01384735107422, 84.99311828613281, 85.02950286865234, 87.04515075683594, 99.00877380371094, 101.02442169189453, 103.04006958007812, 113.02442169189453, 115.04006958007812, 127.00367736816406, 129.0193328857422, 289.108154296875, 301.108154296875, 303.08740234375, 305.1030578613281, 307.11871337890625, 317.1030578613281, 319.11871337890625, 329.1030578613281, 331.11871337890625, 333.0979919433594, 333.1343688964844, 335.1136169433594, 335.1500244140625, 337.1292724609375, 343.11871337890625, 345.0979919433594, 347.1136169433594, 349.1292724609375, 351.1449279785156, 357.0979919433594, 359.1136169433594, 361.1292724609375, 363.1085510253906, 363.1449279785156, 365.1241760253906, 375.1085510253906, 377.1241760253906, 377.16058349609375, 379.13983154296875, 387.1085510253906, 389.1241760253906, 391.10345458984375, 391.13983154296875, 399.1085510253906, 401.1241760253906, 403.13983154296875, 405.1191101074219, 407.134765625, 415.10345458984375, 417.1191101074219, 417.1554870605469, 419.134765625, 419.171142578125, 421.1504211425781, 431.134765625, 433.1504211425781, 435.1660461425781, 443.134765625, 445.1504211425781, 447.1296691894531, 461.14532470703125, 463.1609802246094 ]
[ 0.009805758483707905, 0.0018737118225544691, 0.33851727843284607, 0.030416589230298996, 0.06720379739999771, 0.0012491411762312055, 0.2237211912870407, 0.2690025568008423, 1, 0.0006245705881156027, 0.2724376916885376, 0.8090063333511353, 0.03047904558479786, 0.019299231469631195, 0.047842107713222504, 0.06189494580030441, 0.024170882999897003, 0.09749547392129898, 0.6145774722099304, 0.03047904558479786, 0.0000624570602667518, 0.0001249141205335036, 0.0005621135351248085, 0.0008743988582864404, 0.04690525308251381, 0.05671101063489914, 0.009056273847818375, 0.040222346782684326, 0.02154768630862236, 0.09818249940872192, 0.333395779132843, 0.008681531064212322, 0.0487789660692215, 0.016738492995500565, 0.010742614045739174, 0.3068515360355377, 0.01623883657157421, 0.030229218304157257, 0.024857910349965096, 0.01748797670006752, 0.061520203948020935, 0.018175004050135612, 0.0038098806980997324, 0.05608643963932991, 0.04496908560395241, 0.7223783731460571, 0.12984822690486908, 0.03903566300868988, 0.00874398835003376, 0.004122165963053703, 0.09406033158302307, 0.0031853101681917906, 0.15483105182647705, 0.013303354382514954, 0.020111173391342163, 0.029792018234729767, 0.014989694580435753, 0.006807819474488497, 0.022734370082616806, 0.12453938275575638, 0.050402846187353134, 0.006058334838598967, 0.006995190866291523, 0.009805758483707905, 0.012428955174982548, 0.0381612628698349, 0.007369933184236288, 0.13265879452228546, 0.04415714368224144, 0.01355318259447813, 0.023921053856611252, 0.0347885824739933, 0.09337330609560013, 0.04228343069553375, 0.26163262128829956, 0.3575042188167572 ]
5
49
true
CC(=O)OCC1=C2C(OC(=O)C3(C)CO3)CC(C)=CC(OC(C)=O)CC3(C)OC3C2OC1=O
[M-H]-
Germacrane sesquiterpenoids
539.301453
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 53.00328826904297, 55.01893997192383, 57.03459167480469, 59.013851165771484, 61.02949905395508, 67.0189437866211, 68.99819946289062, 69.03459167480469, 71.01384735107422, 71.05023956298828, 73.02950286865234, 75.04515075683594, 79.0189437866211, 81.03459167480469, 83.01384735107422, 83.05023956298828, 85.02950286865234, 85.06588745117188, 87.04515075683594, 89.06079864501953, 92.99819946289062, 95.01384735107422, 95.05023956298828, 97.02950286865234, 97.06588745117188, 99.04515075683594, 101.06079864501953, 103.07644653320312, 107.01384735107422, 107.05023956298828, 109.02950286865234, 109.06588745117188, 111.04515075683594, 111.08154296875, 113.06079864501953, 113.0971908569336, 115.07644653320312, 115.11283874511719, 121.02950286865234, 123.04515075683594, 125.06079864501953, 127.07644653320312, 129.09210205078125, 131.10775756835938, 135.04515075683594, 137.06080627441406, 139.07644653320312, 141.09210205078125, 149.0244140625, 151.04006958007812, 153.05572509765625, 155.0713653564453, 157.08702087402344, 159.10267639160156, 161.11831665039062, 165.0193328857422, 167.03497314453125, 169.05062866210938, 171.0662841796875, 173.08192443847656, 175.0975799560547, 177.1132354736328, 185.08192443847656, 199.0975799560547, 201.1132354736328, 203.12887573242188, 323.238037109375, 339.2329406738281, 347.20166015625, 349.180908203125, 349.21728515625, 351.1965637207031, 353.21221923828125, 355.2278747558594, 359.165283203125, 361.180908203125, 363.1965637207031, 365.21221923828125, 367.19146728515625, 367.2278747558594, 369.2435302734375, 371.2591552734375, 373.2748107910156, 377.17584228515625, 379.19146728515625, 381.2071228027344, 383.2227783203125, 385.2384338378906, 387.25408935546875, 389.2697448730469, 395.1864013671875, 407.1864013671875, 409.2020568847656, 411.21771240234375, 413.23333740234375, 415.2489929199219, 417.2646484375, 421.2020568847656, 423.21771240234375, 425.23333740234375, 427.2489929199219, 429.2646484375, 431.2803039550781, 433.2020568847656, 433.2384338378906, 435.21771240234375, 437.23333740234375, 439.2489929199219, 441.2646484375, 443.2803039550781, 445.2384338378906, 445.29595947265625, 447.21771240234375, 447.25408935546875, 449.23333740234375, 451.2489929199219, 451.32177734375, 453.2646484375, 455.2803039550781, 463.2489929199219, 465.2646484375, 467.2803039550781, 469.29595947265625, 475.2853698730469, 477.2646484375, 477.301025390625, 479.2803039550781, 483.27520751953125, 485.2908630371094, 487.3065185546875, 489.2646484375, 491.2803039550781, 493.29595947265625, 495.3116149902344, 503.2803039550781, 511.3065185546875, 521.2908325195312, 537.2857666015625, 539.3014526367188 ]
[ 0.3732590675354004, 0.01635367050766945, 0.09767274558544159, 0.0819031372666359, 0.03153922036290169, 0.06307844072580338, 0.548836350440979, 0.015095695853233337, 0.008086980320513248, 0.009794231504201889, 0.10243508219718933, 0.06510018557310104, 0.014242070727050304, 0.0274508036673069, 0.0019318896811455488, 0.11636265367269516, 0.1259322464466095, 0.03702039644122124, 0.20581364631652832, 0.008042052388191223, 0.017836283892393112, 0.031045017763972282, 0.003414502600207925, 0.006873933132737875, 0.07776979357004166, 0.0032797197345644236, 0.01433192566037178, 0.043489981442689896, 0.020217450335621834, 0.0274508036673069, 0.007278282195329666, 0.012984095141291618, 0.046724773943424225, 0.011366699822247028, 0.1480366587638855, 0.009614520706236362, 0.3711474537849426, 0.033426184207201004, 0.10593944042921066, 0.02965226024389267, 0.02623775787651539, 0.03378560394048691, 0.003100008936598897, 0.02511456608772278, 0.06487555056810379, 0.1378830075263977, 0.009569592773914337, 0.014421780593693256, 0.07179441303014755, 0.09627998620271683, 0.09654955565929413, 0.008940605446696281, 0.007323209661990404, 0.0029652260709553957, 0.06433641910552979, 0.0273160208016634, 0.0022463833447545767, 0.0017072513001039624, 0.004447838757187128, 0.0024710216093808413, 0.0048971157521009445, 0.027360949665308, 0.18631502985954285, 0.017926139757037163, 0.021385569125413895, 0.025518914684653282, 0.07161469757556915, 0.1096235066652298, 0.016892801970243454, 0.0008086980087682605, 0.0019768173806369305, 0.008446400985121727, 0.01662323623895645, 0.005076826084405184, 0.06249438226222992, 0.023587025701999664, 0.010243508033454418, 0.009659448638558388, 0.04645520821213722, 0.10113217681646347, 0.2705094814300537, 0.18357443809509277, 0.3057776987552643, 0.006469584070146084, 0.008042052388191223, 0.015769610181450844, 0.014376853592693806, 0.026147902011871338, 0.21776439249515533, 0.47749122977256775, 0.0041782730259001255, 0.006873933132737875, 0.008715967647731304, 0.010872495360672474, 0.02075658179819584, 0.05566537752747536, 0.037829093635082245, 0.00044927667477168143, 0.0014826130354776978, 0.007952196523547173, 0.03549285605549812, 0.06137119233608246, 0.09771767258644104, 0.0137927932664752, 0.010243508033454418, 0.019273968413472176, 0.00925509911030531, 0.06065234914422035, 0.030281247571110725, 0.02646239474415779, 0.031404439359903336, 0.0035942133981734514, 0.00206667254678905, 0.023946445435285568, 0.02547398768365383, 0.010333362966775894, 0.026911672204732895, 0.030281247571110725, 0.042411718517541885, 0.001033336273394525, 0.025653697550296783, 0.0006289873272180557, 0.005571030545979738, 0.00938988197594881, 0.027226166799664497, 0.034504447132349014, 0.037918951362371445, 0.018330488353967667, 0.0019318896811455488, 0.014062359929084778, 0.0031898643355816603, 0.0048971157521009445, 0.0057058134116232395, 0.02969718724489212, 0.009165244176983833, 0.024620361626148224, 0.11973223090171814, 0.14951927959918976, 0.037739239633083344, 0.07206397503614426, 0.22755862772464752, 1 ]
5
49
true
CC12CCC(OC(=O)CCCCCCC(=O)O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CC3OC312
[M-H]-
Bufadienolides
216.089996
1
[ 179.02999877929688, 179.0330047607422, 194.1020050048828, 194.10499572753906, 216.0760040283203, 216.0850067138672, 224.56399536132812, 225.06500244140625 ]
[ 0.009999999776482582, 0.007000000216066837, 0.010999999940395355, 0.006000000052154064, 0.035999998450279236, 1, 0.006000000052154064, 0.010999999940395355 ]
5
31
false
COCCNc1ncnc2[nH]cnc12
[M+Na]+
Purine alkaloids
808.485535
1
[ 39.02293014526367, 41.03858184814453, 43.054229736328125, 45.069881439208984, 51.02293014526367, 53.03858184814453, 55.054229736328125, 57.069881439208984, 59.08552932739258, 65.03858184814453, 67.05422973632812, 69.06987762451172, 71.08553314208984, 73.10118103027344, 77.03858184814453, 79.05422973632812, 81.06987762451172, 83.08553314208984, 85.10118103027344, 91.05422973632812, 93.06987762451172, 95.08553314208984, 97.10118103027344, 99.11682891845703, 664.3916015625, 684.3602905273438, 686.3759765625, 690.4072265625, 692.4229125976562, 696.3602905273438, 698.3759765625, 700.3916015625, 702.4072265625, 706.3446655273438, 708.3602905273438, 710.3759765625, 712.3916015625, 714.4072265625, 716.4229125976562, 720.3602905273438, 722.3759765625, 724.3916015625, 724.427978515625, 726.4072265625, 726.4436645507812, 728.4229125976562, 730.4385375976562, 734.3759765625, 736.3916015625, 736.427978515625, 738.4072265625, 740.4229125976562, 742.4385375976562, 744.4542236328125, 748.3916015625, 750.4072265625, 752.4229125976562, 754.4385375976562, 756.4542236328125, 758.4698486328125, 764.4229125976562, 766.4385375976562, 768.4542236328125, 778.4385375976562, 780.4542236328125, 782.4698486328125, 790.4749145507812, 792.4542236328125, 806.4698486328125, 808.4855346679688 ]
[ 0.022291716188192368, 0.3348167836666107, 0.07613663375377655, 0.008780370466411114, 0.010103439912199974, 0.23394274711608887, 0.0173201821744442, 0.0020447438582777977, 0.23514553904533386, 0.01447357889264822, 0.07096463441848755, 0.009461951442062855, 0.0022853019181638956, 0.0037286505103111267, 0.021289391443133354, 0.01972576417028904, 0.0010424184147268534, 0.0074973939917981625, 0.01090530026704073, 0.04867292195558548, 0.009181300178170204, 0.0020046508871018887, 0.014393392950296402, 0.0178814847022295, 0.009101114235818386, 0.31372785568237305, 0.19376954436302185, 0.008579905144870281, 0.008579905144870281, 0.015957020223140717, 0.19581428170204163, 0.1729612648487091, 0.011426509357988834, 0.021129019558429718, 0.0750541239976883, 0.12204314023256302, 0.2830967903137207, 0.2517039477825165, 0.021489856764674187, 0.031232459470629692, 0.013952369801700115, 0.07553524523973465, 0.03215459734201431, 0.4302782416343689, 0.025819901376962662, 0.09105123579502106, 0.016237670555710793, 0.020327158272266388, 0.05813487246632576, 0.0086600910872221, 0.06956138461828232, 0.2312966138124466, 0.36544784903526306, 0.016197578981518745, 0.011306230910122395, 0.14577820897102356, 0.0963435173034668, 0.13703793287277222, 0.22736749053001404, 0.07076417654752731, 0.18919894099235535, 0.24416646361351013, 0.10307914018630981, 0.13086360692977905, 0.19809959828853607, 0.11630983650684357, 0.1159089058637619, 0.09890946745872498, 0.2857830226421356, 1 ]
5
49
true
C#CCCCC1OC(=O)CNC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1(C)C
[M+H]+
Cyclic peptides
1,277.580811
-1
[ 41.00328826904297, 43.01893997192383, 53.00328826904297, 55.01893997192383, 56.998199462890625, 57.03459167480469, 59.013851165771484, 59.05023956298828, 61.02949905395508, 71.01384735107422, 73.02950286865234, 75.04515075683594, 83.01384735107422, 84.99311828613281, 85.02950286865234, 87.00877380371094, 87.04515075683594, 89.02442169189453, 91.04006958007812, 99.00877380371094, 99.04515075683594, 101.02442169189453, 101.06079864501953, 103.04006958007812, 105.01933288574219, 105.05571746826172, 115.04006958007812, 117.05571746826172, 119.03498077392578, 121.05062866210938, 125.02442169189453, 127.04006958007812, 129.0193328857422, 129.05572509765625, 133.05062866210938, 135.0299072265625, 135.0662841796875, 143.03497314453125, 145.05062866210938, 147.0299072265625, 147.0662841796875, 149.04554748535156, 149.08192443847656, 151.0612030029297, 154.99859619140625, 157.05062866210938, 159.0299072265625, 161.04554748535156, 163.0612030029297, 170.99351501464844, 173.0091552734375, 175.02481079101562, 175.0612030029297, 177.04046630859375, 177.07684326171875, 179.0561065673828, 203.0561065673828, 205.03538513183594, 205.07176208496094, 207.08741760253906, 217.07176208496094, 219.051025390625, 221.06668090820312, 223.08233642578125, 229.07176208496094, 231.051025390625, 233.06668090820312, 235.08233642578125, 245.06668090820312, 247.08233642578125, 249.06158447265625, 251.07723999023438, 263.0772399902344, 265.0928955078125, 277.0928955078125, 279.1085510253906, 293.0877990722656, 295.10345458984375, 297.1191101074219, 299.0408630371094, 301.0565185546875, 303.0721740722656, 305.0877990722656, 307.10345458984375, 309.0827331542969, 313.114013671875, 315.0357666015625, 317.0514221191406, 319.06707763671875, 321.0827331542969, 323.0983581542969, 325.114013671875, 335.0619812011719, 341.10894775390625, 353.10894775390625, 355.1246032714844, 365.10894775390625, 367.1246032714844, 369.1402282714844, 379.1246032714844, 393.1038513183594, 395.1195068359375, 397.1351623535156, 399.1507873535156, 411.1144104003906, 413.13006591796875, 415.1457214355469, 423.32684326171875, 425.13006591796875, 439.32177734375, 441.3374328613281, 469.33233642578125, 471.3479919433594, 479.2803039550781, 481.29595947265625, 483.3116149902344, 485.3272399902344, 487.3428955078125, 491.37420654296875, 501.1461181640625, 511.3065185546875, 513.3221435546875, 515.3378295898438, 517.3534545898438, 629.3695068359375, 645.3644409179688, 647.2040405273438, 665.214599609375, 745.2407836914062, 747.2564697265625, 761.2357177734375, 763.2513427734375, 765.2670288085938, 767.2826538085938, 775.2513427734375, 777.4430541992188, 779.2462768554688, 781.2619018554688, 789.4066772460938, 791.2462768554688, 791.4223022460938, 793.2619018554688, 793.43798828125, 807.2412109375, 807.417236328125, 809.2568359375, 809.432861328125, 831.417236328125, 833.432861328125, 835.4485473632812, 847.4121704101562, 849.4277954101562, 851.4434814453125, 853.4591064453125, 863.4434814453125, 865.4591064453125, 879.4383544921875, 881.4540405273438, 883.4696655273438, 891.4383544921875, 891.4747314453125, 893.4540405273438, 895.4696655273438, 907.4696655273438, 909.4489135742188, 909.4852905273438, 911.464599609375, 913.480224609375, 919.4696655273438, 921.4489135742188, 921.4852905273438, 923.464599609375, 925.480224609375, 927.4959106445312, 935.464599609375, 937.480224609375, 939.4959106445312, 941.5115356445312, 943.5271606445312, 949.480224609375, 951.45947265625, 953.4751586914062, 955.4907836914062, 957.5064697265625, 959.5220947265625, 963.45947265625, 965.4387817382812, 965.4751586914062, 967.4544067382812, 967.4907836914062, 969.4700927734375, 971.4857177734375, 973.5013427734375, 975.5170288085938, 977.5326538085938, 979.4907836914062, 981.4700927734375, 981.5064697265625, 983.4857177734375, 993.4700927734375, 995.4857177734375, 997.5013427734375, 999.5170288085938, 1009.4649658203125, 1011.4806518554688, 1015.5119018554688, 1029.4912109375, 1041.4912109375, 1043.5068359375, 1045.5224609375, 1055.5068359375, 1055.543212890625, 1057.5224609375, 1059.501708984375, 1061.5174560546875, 1069.5224609375, 1071.5382080078125, 1073.5174560546875, 1081.5224609375, 1083.501708984375, 1083.5382080078125, 1085.5174560546875, 1087.5330810546875, 1089.5123291015625, 1089.5487060546875, 1091.5279541015625, 1095.501708984375, 1097.5174560546875, 1099.4967041015625, 1099.5330810546875, 1101.5123291015625, 1101.5487060546875, 1103.5279541015625, 1103.5643310546875, 1105.5799560546875, 1113.5123291015625, 1115.5279541015625, 1117.5435791015625, 1121.574951171875, 1127.4915771484375, 1129.5072021484375, 1129.5435791015625, 1131.52294921875, 1133.53857421875, 1143.52294921875, 1157.53857421875, 1159.517822265625, 1171.517822265625, 1171.55419921875, 1173.533447265625, 1175.549072265625, 1185.533447265625, 1187.549072265625, 1187.58544921875, 1189.5648193359375, 1189.6011962890625, 1191.5804443359375, 1201.5648193359375, 1203.5440673828125, 1205.5596923828125, 1207.5753173828125, 1215.5440673828125, 1215.5804443359375, 1217.5596923828125, 1219.5753173828125, 1221.5909423828125, 1231.5389404296875, 1231.5753173828125, 1233.5545654296875, 1233.5909423828125, 1235.5701904296875, 1241.5596923828125, 1245.5545654296875, 1247.5701904296875, 1249.5859375, 1259.5701904296875, 1277.580810546875 ]
[ 0.6432214975357056, 0.21259351074695587, 0.025617774575948715, 0.17637723684310913, 0.024484243243932724, 0.8354681730270386, 1, 0.03581954166293144, 0.00447744270786643, 0.05656313896179199, 0.08677170425653458, 0.00028338245465420187, 0.4341419041156769, 0.012298798188567162, 0.1404443383216858, 0.0030038540717214346, 0.01456585805863142, 0.002947177505120635, 0.00277714803814888, 0.03774654120206833, 0.38568350672721863, 0.07702334970235825, 0.04052368924021721, 0.045171163976192474, 0.0412604846060276, 0.020460212603211403, 0.014169123023748398, 0.11749036610126495, 0.032702334225177765, 0.02641124464571476, 0.4278508126735687, 0.21055316925048828, 0.028508273884654045, 0.03995692729949951, 0.11800045520067215, 0.014905917458236217, 0.022500567138195038, 0.4287576377391815, 0.061834052205085754, 0.04573792964220047, 0.13250963389873505, 0.021820448338985443, 0.0207435954362154, 0.04046701267361641, 0.026014508679509163, 0.02516436204314232, 0.03627295419573784, 0.529868483543396, 0.13551348447799683, 0.025447744876146317, 0.020346859470009804, 0.09119247645139694, 0.00022670596081297845, 0.12174110114574432, 0.01677624136209488, 0.07282929122447968, 0.010938562452793121, 0.04817501828074455, 0.010768532752990723, 0.0026637951377779245, 0.08218090981245041, 0.02635456807911396, 0.06075719743967056, 0.04352754354476929, 0.05163228139281273, 0.00731126731261611, 0.01654953509569168, 0.05446610599756241, 0.10711856931447983, 0.07237587869167328, 0.019893448799848557, 0.01535932905972004, 0.07747676223516464, 0.0826343223452568, 0.07141237705945969, 0.01938335970044136, 0.052029017359018326, 0.02930174581706524, 0.04001360386610031, 0.00912491511553526, 0.03615960106253624, 0.026807980611920357, 0.2493765652179718, 0.13613693416118622, 0.00731126731261611, 0.010598503984510899, 0.05123554915189743, 0.0013602357357740402, 0.07458626478910446, 0.03882339596748352, 0.09918385744094849, 0.07549308240413666, 0.02380412630736828, 0.04721151664853096, 0.012638857588171959, 0.012298798188567162, 0.01944003626704216, 0.04828837141394615, 0.022897303104400635, 0.0413171611726284, 0.020120155066251755, 0.07124234735965729, 0.17717070877552032, 0.06608478724956512, 0.03899342566728592, 0.10241442173719406, 0.052085693925619125, 0.03360915929079056, 0.009975062683224678, 0.3079233765602112, 0.221888467669487, 0.019213330000638962, 0.015586035326123238, 0.026014508679509163, 0.02522103860974312, 0.042450692504644394, 0.38466334342956543, 0.035422805696725845, 0.018759917467832565, 0.04817501828074455, 0.024484243243932724, 0.019156653434038162, 0.00912491511553526, 0.0007367943762801588, 0.11828383803367615, 0.05191566422581673, 0.08733846992254257, 0.026921333745121956, 0.024314213544130325, 0.03060530498623848, 0.028451599180698395, 0.09408297389745712, 0.01949671283364296, 0.0210269782692194, 0.07141237705945969, 0.050555430352687836, 0.05304919555783272, 0.006404443643987179, 0.003910677973181009, 0.17308999598026276, 0.07407617568969727, 0.04732486978173256, 0.23095670342445374, 0.017286330461502075, 0.13392654061317444, 0.01666288822889328, 0.083427794277668, 0.025561098009347916, 0.07900702953338623, 0.03899342566728592, 0.024427566677331924, 0.10009068250656128, 0.07260258495807648, 0.0209136251360178, 0.11006574332714081, 0.02363409660756588, 0.19944457709789276, 0.07656993716955185, 0.056223079562187195, 0.006007708143442869, 0.015586035326123238, 0.13284969329833984, 0.0692586749792099, 0.14599864184856415, 0.052142370492219925, 0.018419859930872917, 0.08943550288677216, 0.08161414414644241, 0.07554975897073746, 0.03173883631825447, 0.002607118571177125, 0.04681478068232536, 0.17688733339309692, 0.032588981091976166, 0.19672410190105438, 0.09963726997375488, 0.03468601405620575, 0.01241215132176876, 0.014792564325034618, 0.010088414885103703, 0.04964860528707504, 0.14095443487167358, 0.1508161425590515, 0.07832691073417664, 0.042167309671640396, 0.0138857401907444, 0.0206869188696146, 0.0034572659060359, 0.04613466188311577, 0.0026637951377779245, 0.13335977494716644, 0.3368283808231354, 0.043980956077575684, 0.017626387998461723, 0.06517796218395233, 0.05792337283492088, 0.03468601405620575, 0.03338245302438736, 0.01184538658708334, 0.06132396310567856, 0.06217411160469055, 0.01462253462523222, 0.02204715460538864, 0.031115394085645676, 0.05151892825961113, 0.028621627017855644, 0.08671502768993378, 0.00487417820841074, 0.009294944815337658, 0.00895488541573286, 0.07220584899187088, 0.021480390802025795, 0.15024937689304352, 0.07248923182487488, 0.03037859871983528, 0.05661981552839279, 0.021763771772384644, 0.018419859930872917, 0.12094762921333313, 0.01241215132176876, 0.09413965046405792, 0.0419406034052372, 0.29840171337127686, 0.0015869417693465948, 0.20550896227359772, 0.06795511394739151, 0.006687826011329889, 0.14996600151062012, 0.021367037668824196, 0.07333938032388687, 0.0552595779299736, 0.01467921119183302, 0.045284517109394073, 0.024087509140372276, 0.14424167573451996, 0.140104278922081, 0.41203808784484863, 0.012015416286885738, 0.03757651150226593, 0.018703242763876915, 0.021990478038787842, 0.10133756697177887, 0.08048062026500702, 0.7669462561607361, 0.10258445143699646, 0.1239514872431755, 0.025901155546307564, 0.01790977083146572, 0.05151892825961113, 0.18606892228126526, 0.1253684014081955, 0.054862841963768005, 0.24546587467193604, 0.0418839268386364, 0.03763318806886673, 0.01807980053126812, 0.025617774575948715, 0.03077533468604088, 0.13086602091789246, 0.07639990746974945, 0.027148038148880005, 0.08626161515712738, 0.2204148769378662, 0.4301178753376007, 0.014169123023748398, 0.01524597592651844, 0.009464973583817482, 0.08546815067529678, 0.2363976389169693, 0.10638177394866943, 0.04766492918133736, 0.0830310583114624, 0.006517796311527491, 0.03723645582795143, 0.00481750164180994, 0.7913171648979187, 0.3778054714202881 ]
5
49
true
CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(O)C3OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1
[M-H]-
Oleanane triterpenoids
198.076294
1
[ 83.08599853515625, 135.04400634765625, 139.03900146484375, 152.0709991455078, 181.0500030517578, 198.18499755859375 ]
[ 0.009999999776482582, 0.01899999938905239, 0.03400000184774399, 0.08399999886751175, 0.028999999165534973, 1 ]
14
22
false
NC(Cc1ccc(O)c(O)c1)C(=O)O
[M+H]+
Aminoacids
376.154327
1
[ 39.02293014526367, 41.03858184814453, 43.054229736328125, 53.03858184814453, 57.03348922729492, 59.04914093017578, 67.05422973632812, 69.06987762451172, 109.06478881835938, 123.08043670654297, 149.05970764160156, 159.0804443359375, 174.09133911132812, 175.0753631591797, 184.039306640625, 186.05494689941406, 198.09133911132812, 216.06552124023438, 226.0862579345703, 234.05494689941406, 242.0811767578125, 244.09681701660156, 250.04986572265625, 252.06552124023438, 258.0549621582031, 260.0342102050781, 260.0705871582031, 262.04986572265625, 266.0447692871094, 266.0811767578125, 268.0604248046875, 270.0760803222656, 274.04986572265625, 274.0862731933594, 276.0655212402344, 276.1018981933594, 278.0811767578125, 280.0604248046875, 288.0655212402344, 290.0811767578125, 290.1175537109375, 292.0604248046875, 292.0968322753906, 294.0760803222656, 298.0862731933594, 300.1018981933594, 302.0811767578125, 306.0760803222656, 306.1124572753906, 306.14886474609375, 308.09173583984375, 310.1073913574219, 314.0811767578125, 316.0968322753906, 318.0760803222656, 318.1124572753906, 320.09173583984375, 330.14886474609375, 332.09173583984375, 334.1073913574219, 334.1437683105469, 336.1230163574219, 342.1124572753906, 348.1230163574219, 348.159423828125, 350.138671875, 356.12811279296875, 358.1437683105469, 360.1230163574219, 374.138671875, 376.1543273925781 ]
[ 0.02618054859340191, 0.16498593986034393, 0.04329486936330795, 0.003927082289010286, 0.006545137148350477, 0.0023271599784493446, 0.0070784445852041245, 0.00019392999820411205, 0.03825268894433975, 0.010278289206326008, 0.007029962260276079, 0.022738290950655937, 0.011635799892246723, 0.025938136503100395, 0.04256763309240341, 0.020023271441459656, 0.01328420452773571, 0.01885969191789627, 0.060409191995859146, 0.0089692622423172, 0.07631145417690277, 0.005817899946123362, 0.06317269802093506, 0.022156501188874245, 0.029574323445558548, 0.005720934830605984, 0.059488024562597275, 0.006787549704313278, 0.018811209127306938, 0.007660234812647104, 0.01939299888908863, 0.007126927375793457, 0.01595074124634266, 0.004848249722272158, 0.13473285734653473, 0.00363618740811944, 0.02797440066933632, 0.019780859351158142, 0.011393386870622635, 0.007223892025649548, 0.05013090372085571, 0.1527198702096939, 0.10612818598747253, 0.08416561782360077, 0.02797440066933632, 0.05817899852991104, 0.019586928188800812, 0.019102104008197784, 0.060021333396434784, 0.028410743921995163, 0.1059342548251152, 0.11718219518661499, 0.01866576075553894, 0.22369824349880219, 0.014932609163224697, 0.5169203877449036, 0.15839232504367828, 0.01633860170841217, 0.10137690603733063, 0.4431300163269043, 0.044603899121284485, 0.17380975186824799, 0.2561815083026886, 0.006060312036424875, 0.10884320735931396, 0.044943276792764664, 0.025162415578961372, 0.6180548667907715, 0.12159410119056702, 0.13245418667793274, 1 ]
5
49
true
CC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc5c(c4[nH]c23)OC(C)(C)C=C5)O1
[M+H]+
Acridone alkaloids
README.md exists but content is empty. Use the Edit dataset card button to edit it.
Downloads last month
31
Edit dataset card