precursor_mz
float32
45
2.68k
precursor_charge
int32
-2
3
mzs
sequencelengths
5
512
intensities
sequencelengths
5
512
collision_energy
stringclasses
573 values
instrument_type
stringclasses
74 values
in_silico
bool
2 classes
smiles
stringlengths
3
442
adduct
stringclasses
71 values
compound_class
stringclasses
677 values
213.126999
1
[ 53.77769088745117, 55.01813888549805, 69.03350067138672, 79.05422973632812, 83.04905700683594, 84.46934509277344, 91.05447387695312, 93.06993103027344, 101.12042999267578, 105.06996154785156, 119.04955291748047, 121.0647201538086, 128.06224060058594, 129.0698699951172, 141.07034301757812, 141.7236328125, 142.07766723632812, 143.08554077148438, 145.10113525390625, 153.06947326660156, 154.07814025878906, 155.0855712890625, 156.0934600830078, 157.06491088867188, 157.10121154785156, 158.0747833251953, 165.06997680664062, 167.08494567871094, 169.10118103027344, 170.10890197753906, 171.08071899414062, 171.11663818359375, 172.0883331298828, 173.09571838378906, 179.08529663085938, 180.0930938720703, 183.08006286621094, 183.11734008789062, 184.08802795410156, 185.0964813232422, 185.13233947753906, 190.26571655273438, 195.11680603027344, 198.10369873046875, 212.57752990722656, 213.12701416015625 ]
[ 0.002620505401864648, 0.003712406614795327, 0.04536067694425583, 0.004605421330779791, 0.0033194145653396845, 0.002448526443913579, 0.004845608491450548, 0.009999035857617855, 0.0026633606757968664, 0.012966032139956951, 0.004104327410459518, 0.007701971102505922, 0.008758007548749447, 0.03922135382890701, 0.0029824485536664724, 0.002674421528354287, 0.011414305306971073, 0.08392518013715744, 0.005582268815487623, 0.0035556787624955177, 0.0033877724781632423, 0.01670803502202034, 0.025853777304291725, 0.01798982359468937, 0.08864530175924301, 0.004145377315580845, 0.020363599061965942, 0.006115231662988663, 0.011388180777430534, 0.12304839491844177, 0.030414607375860214, 0.11767319589853287, 0.02131780982017517, 0.008599686436355114, 0.0036634423304349184, 0.03668176755309105, 0.018975229933857918, 0.004108824301511049, 0.005396872293204069, 0.019328605383634567, 0.21937496960163116, 0.002859854605048895, 0.10598250478506088, 0.11337199062108994, 0.002847602590918541, 1 ]
null
Orbitrap
false
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC=O
[M-H3O2]+
Apocarotenoids(ε-)
765.257629
1
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[ 0.014000000432133675, 0.012000000104308128, 0.009999999776482582, 0.010999999940395355, 0.01600000075995922, 0.014000000432133675, 0.009999999776482582, 0.009999999776482582, 0.013000000268220901, 0.009999999776482582, 0.010999999940395355, 0.014999999664723873, 0.012000000104308128, 0.01600000075995922, 0.009999999776482582, 0.010999999940395355, 0.01600000075995922, 0.013000000268220901, 0.013000000268220901, 0.013000000268220901, 0.014999999664723873, 0.017000000923871994, 0.010999999940395355, 0.014000000432133675, 0.019999999552965164, 0.017999999225139618, 0.010999999940395355, 0.01600000075995922, 0.013000000268220901, 0.017000000923871994, 0.013000000268220901, 0.012000000104308128, 0.009999999776482582, 0.013000000268220901, 0.014999999664723873, 0.035999998450279236, 0.01600000075995922, 0.01600000075995922, 0.03700000047683716, 0.010999999940395355, 0.017000000923871994, 0.012000000104308128, 0.014000000432133675, 0.014999999664723873, 0.017000000923871994, 0.014000000432133675, 0.009999999776482582, 0.01600000075995922, 0.013000000268220901, 0.014000000432133675, 0.012000000104308128, 0.017999999225139618, 0.013000000268220901, 0.01600000075995922, 0.01600000075995922, 0.010999999940395355, 0.017999999225139618, 0.014999999664723873, 0.013000000268220901, 0.010999999940395355, 0.01600000075995922, 0.01600000075995922, 0.009999999776482582, 0.01600000075995922, 0.010999999940395355, 0.06300000101327896, 0.029999999329447746, 0.012000000104308128, 0.014999999664723873, 0.014999999664723873, 0.009999999776482582, 0.01600000075995922, 0.017999999225139618, 0.012000000104308128, 0.01600000075995922, 0.017000000923871994, 0.014999999664723873, 0.2290000021457672, 0.09799999743700027, 0.01600000075995922, 0.017000000923871994, 0.4269999861717224, 0.22599999606609344, 0.014000000432133675, 0.03099999949336052, 0.010999999940395355, 0.08699999749660492, 0.014999999664723873, 0.014999999664723873, 0.013000000268220901, 1, 0.010999999940395355, 0.014999999664723873, 0.07999999821186066, 0.012000000104308128, 0.05700000002980232, 0.012000000104308128, 0.017000000923871994, 0.013000000268220901, 0.012000000104308128, 0.013000000268220901, 0.03700000047683716, 0.210999995470047, 0.014999999664723873, 0.11400000005960464, 0.03099999949336052, 0.014000000432133675, 0.01600000075995922, 0.11599999666213989, 0.09200000017881393, 0.017999999225139618, 0.017000000923871994, 0.010999999940395355, 0.014999999664723873, 0.009999999776482582, 0.017999999225139618, 0.014999999664723873, 0.017999999225139618, 0.010999999940395355, 0.009999999776482582, 0.014000000432133675, 0.010999999940395355, 0.019999999552965164, 0.01600000075995922, 0.014999999664723873, 0.01600000075995922, 0.020999999716877937, 0.01600000075995922, 0.12800000607967377, 0.010999999940395355, 0.014000000432133675, 0.014999999664723873, 0.014000000432133675, 0.01600000075995922, 0.017999999225139618, 0.01600000075995922, 0.017999999225139618, 0.028999999165534973, 0.020999999716877937, 0.013000000268220901, 0.014000000432133675, 0.01899999938905239, 0.11900000274181366, 0.014999999664723873, 0.4580000042915344, 0.032999999821186066, 0.09300000220537186, 0.8370000123977661, 0.3840000033378601, 0.05999999865889549, 0.014999999664723873, 0.014999999664723873, 0.009999999776482582, 0.017000000923871994, 0.017999999225139618, 0.014999999664723873, 0.08900000154972076, 0.3240000009536743, 0.02800000086426735, 0.017999999225139618, 0.5630000233650208, 0.06700000166893005, 0.6880000233650208, 0.07699999958276749, 0.017999999225139618, 0.017000000923871994, 0.012000000104308128, 0.010999999940395355, 0.013000000268220901, 0.019999999552965164, 0.013000000268220901, 0.014999999664723873, 0.017000000923871994 ]
45HCD
ESI-QFT
false
COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1OC1OC(CO)C(O)C(O)C1O
[M+Na]+
Furofuranoid lignans
223.080002
1
[ 105.03299713134766, 119.04900360107422, 137.02699279785156, 141.02200317382812, 152.06199645996094, 153.02200317382812, 155.03799438476562, 159.0330047607422, 165.07000732421875, 166.07699584960938, 167.03799438476562, 167.0850067138672, 169.05299377441406, 169.06500244140625, 171.0330047607422, 173.04800415039062, 177.07000732421875, 178.07699584960938, 179.03799438476562, 179.0850067138672, 181.1009979248047, 185.04800415039062, 187.06399536132812, 193.1009979248047, 194.07200622558594, 194.10899353027344, 195.06900024414062, 195.0800018310547, 195.11700439453125, 197.04800415039062, 197.08299255371094, 203.0590057373047, 205.0489959716797, 208.12399291992188, 211.06399536132812, 213.07899475097656, 215.0590057373047, 215.09500122070312, 216.08900451660156, 221.0590057373047, 223.06399536132812, 223.0749969482422, 223.1479949951172, 225.04200744628906, 227.02200317382812, 229.07400512695312, 241.07400512695312, 259.0849914550781 ]
[ 0.006000000052154064, 0.032999999821186066, 0.00800000037997961, 0.026000000536441803, 0.29600000381469727, 0.007000000216066837, 0.012000000104308128, 0.027000000700354576, 0.2720000147819519, 0.11500000208616257, 0.017000000923871994, 0.22499999403953552, 0.006000000052154064, 0.007000000216066837, 0.017999999225139618, 0.013000000268220901, 0.0430000014603138, 0.013000000268220901, 0.004999999888241291, 0.03200000151991844, 0.03500000014901161, 0.09600000083446503, 0.020999999716877937, 0.0430000014603138, 0.019999999552965164, 0.02500000037252903, 0.01899999938905239, 0.061000000685453415, 0.02800000086426735, 0.08699999749660492, 0.013000000268220901, 0.06599999964237213, 0.010999999940395355, 0.06400000303983688, 0.03200000151991844, 0.03200000151991844, 0.039000000804662704, 0.012000000104308128, 0.017000000923871994, 0.01600000075995922, 0.041999999433755875, 1, 0.11100000143051147, 0.03200000151991844, 0.004999999888241291, 0.004999999888241291, 0.18799999356269836, 0.05700000002980232 ]
null
Orbitrap
false
Cc1ccc2c(c1)C(=O)c1ccccc1C2=O
[M+H]+
Anthraquinones and anthrones
414.993286
1
[ 107.08450317382812, 115.0530014038086, 119.08519744873047, 120.08830261230469, 129.05299377441406, 133.06509399414062, 135.07949829101562, 136.08250427246094 ]
[ 0.026026025414466858, 0.0200200192630291, 1, 0.08608608692884445, 0.0400400385260582, 0.021021021530032158, 0.3853853940963745, 0.060060061514377594 ]
Ramp 23.9-35.9 eV
LC-ESI-QTOF
false
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1
[M+H]+
null
307.263153
1
[ 41.03858184814453, 43.054229736328125, 45.069881439208984, 245.1899871826172, 247.1692657470703, 247.2056427001953, 249.18490600585938, 249.22128295898438, 251.2005615234375, 261.1849060058594, 263.2005615234375, 265.2162170410156, 267.23187255859375, 271.2420349121094, 273.2212829589844, 287.2369384765625, 289.2162170410156, 289.2525939941406, 291.23187255859375, 303.23187255859375, 305.24749755859375, 307.2631530761719 ]
[ 0.0020318320021033287, 0.06395433098077774, 0.02302742935717106, 0.30462968349456787, 0.0022737167309969664, 0.885927140712738, 0.031638529151678085, 0.2253398448228836, 0.009917275048792362, 0.003579894546419382, 0.04924773797392845, 0.30196893215179443, 0.035702191293239594, 0.48817184567451477, 0.27715155482292175, 0.049731507897377014, 0.0022737167309969664, 1, 0.04266847297549248, 0.0022737167309969664, 0.019979681819677353, 0.8703981637954712 ]
10-20-40
cfm-predict 4
true
CC1=CCCC(C)(O)C=CC(O)(C(C)C)CCC(C)=CCC1
[M+H]+
Cembrane diterpenoids
1,003.962708
1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC
[M+H]+
Triacylglycerols
479.350006
1
[ 325.1759948730469, 325.1809997558594, 325.1910095214844, 325.20098876953125, 326.1940002441406, 433.2239990234375, 479.3500061035156 ]
[ 0.02500000037252903, 0.3050000071525574, 1, 0.035999998450279236, 0.004999999888241291, 0.010999999940395355, 0.004999999888241291 ]
20
Orbitrap
false
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
[M+Na]+
Ursane and Taraxastane triterpenoids
488.338013
-1
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[ 0.0007177358493208885, 0.0009796124650165439, 0.0009117184672504663, 0.0010669046314433217, 0.0007856297888793051, 1, 0.017506934702396393, 0.0006886384217068553, 0.0006886384217068553, 0.0019301275024190545, 0.0010669046314433217, 0.0020659153815358877, 0.0008341254433616996, 0.0029388372786343098, 0.0006886384217068553, 0.007031871471554041, 0.000766231503803283, 0.005683691706508398, 0.004849566612392664, 0.0008341254433616996, 0.0007371340761892498, 0.0035401834174990654, 0.001105701201595366, 0.0038214584346860647, 0.00432581314817071, 0.0009214176097884774, 0.004587689880281687, 0.004267618525773287, 0.000882621097844094, 0.003297705203294754, 0.0014063742710277438, 0.005402416922152042, 0.000766231503803283, 0.08047370612621307, 0.012250005267560482 ]
null
qToF
false
CC(CCC(=O)N1CCCC1C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C
[M-H]-
Cholane steroids
417.329987
1
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[ 0.06599999964237213, 0.09300000220537186, 0.6010000109672546, 0.1420000046491623, 0.027000000700354576, 0.004999999888241291, 0.050999999046325684, 0.1979999989271164, 1, 0.29499998688697815, 0.13500000536441803, 0.09799999743700027, 0.6790000200271606, 0.18000000715255737, 0.10199999809265137, 0.3199999928474426, 0.0820000022649765, 0.019999999552965164, 0.6460000276565552, 0.18000000715255737 ]
null
Orbitrap
false
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C
[M+H]+
Spirostane steroids
1,512.09021
-1
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10-20-40
cfm-predict 4
true
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
[M-H]-
Glycerophosphoglycerophosphoglycerols
199.059998
1
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[ 0.14000000059604645, 0.017999999225139618, 0.34599998593330383, 0.013000000268220901, 0.007000000216066837, 0.16599999368190765, 0.024000000208616257, 0.00800000037997961, 0.026000000536441803, 0.00800000037997961, 0.004999999888241291, 0.052000001072883606, 0.007000000216066837, 0.06300000101327896, 0.30799999833106995, 1, 0.00800000037997961, 0.017999999225139618, 0.05900000035762787, 0.04100000113248825, 0.028999999165534973, 0.05299999937415123, 0.24400000274181366, 0.029999999329447746 ]
60
Orbitrap
false
COc1cc(C(=O)O)cc(OC)c1O
[M+H]+
Simple phenolic acids
580.202026
1
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0.00009116999717662111, 0.0000854600002639927 ]
null
ESI-QFT
false
COc1cc(C2c3cc4c(c(OC5OC(CO)C(O)C(O)C5O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O
[M+H4N]+
Arylnaphthalene and aryltetralin lignans
630.167114
1
[ 50.015201568603516, 51.02280044555664, 52.030799865722656, 53.03860092163086, 54.0463981628418, 55.017799377441406, 55.054298400878906, 62.015098571777344, 63.02289962768555, 64.03070068359375, 65.03849792480469, 66.04640197753906, 67.05419921875, 68.02570343017578, 68.99710083007812, 69.03350067138672, 72.04450225830078, 77.03849792480469, 78.04650115966797, 79.0177993774414, 79.05419921875, 81.03350067138672, 81.06990051269531, 82.04129791259766, 83.01270294189453, 83.04920196533203, 84.04450225830078, 91.05419921875, 92.02570343017578, 93.03350067138672, 94.04129791259766, 95.04910278320312, 97.0647964477539, 98.03620147705078, 105.0447998046875, 106.04170227050781, 107.01280212402344, 108.02059936523438, 109.02850341796875, 109.0647964477539, 110.03620147705078, 111.04409790039062, 121.02839660644531, 121.03970336914062, 121.06500244140625, 122.03620147705078, 123.04429626464844, 124.0519027709961, 125.05970001220703, 135.05520629882812, 139.0388946533203, 141.05450439453125, 153.05459594726562, 180.08090209960938, 214.04200744628906 ]
[ 0.005005004815757275, 0.008008007891476154, 0.0020020019728690386, 0.3033033013343811, 0.015015015378594398, 0.06406406313180923, 0.004004003945738077, 0.0020020019728690386, 0.049049049615859985, 0.03403403237462044, 0.4034034013748169, 0.07307307422161102, 0.07407407462596893, 0.009009009227156639, 0.11011011153459549, 0.014014014042913914, 0.0020020019728690386, 0.1301301270723343, 0.008008007891476154, 0.43943944573402405, 0.1621621549129486, 0.051051050424575806, 0.01701701618731022, 0.09909909963607788, 0.018018018454313278, 0.005005004815757275, 0.007007007021456957, 0.023023022338747978, 0.8608608841896057, 0.1301301270723343, 0.2212212234735489, 1, 0.029029028490185738, 0.007007007021456957, 0.342342346906662, 0.004004003945738077, 0.6646646857261658, 0.01601601578295231, 0.03203203156590462, 0.031031031161546707, 0.4454454481601715, 0.13913914561271667, 0.013013012707233429, 0.01601601578295231, 0.004004003945738077, 0.7297297120094299, 0.01001000963151455, 0.011011010967195034, 0.7897897958755493, 0.042042043060064316, 0.01001000963151455, 0.0010010009864345193, 0.03903903812170029, 0.006006006151437759, 0.0020020019728690386 ]
90
LC-ESI-QFT
false
COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1
[M+H]+
null
303.074158
1
[ 41.037559509277344, 56.04914093017578, 83.06006622314453, 84.04447174072266, 88.07588195800781, 91.05428314208984, 101.07108306884766, 102.0914077758789, 129.0661163330078, 130.05035400390625, 131.0535430908203, 136.07582092285156, 147.0765380859375, 148.07994079589844, 219.11346435546875, 247.10780334472656, 248.0929412841797, 265.1185607910156, 287.1009521484375, 288.103759765625, 289.1055908203125, 303.07403564453125 ]
[ 0.01899999938905239, 0.027000000700354576, 0.03999999910593033, 0.17299999296665192, 0.009999999776482582, 0.06700000166893005, 0.032999999821186066, 0.01899999938905239, 0.14399999380111694, 1, 0.05299999937415123, 0.11999999731779099, 0.13500000536441803, 0.009999999776482582, 0.017999999225139618, 0.020999999716877937, 0.03700000047683716, 0.07100000232458115, 0.6589999794960022, 0.10400000214576721, 0.014999999664723873, 0.020999999716877937 ]
10
LC-ESI-QTOF
false
NC(=O)CCC(NC(=O)Cc1ccccc1)C(=O)O
[M+K]+
null
425.216003
1
[ 106.17400360107422, 117.16600036621094, 126.72100067138672, 128.02099609375, 137.14500427246094, 143.0850067138672, 145.1009979248047, 146.3769989013672, 154.18699645996094, 156.64500427246094, 157.1009979248047, 159.11700439453125, 168.02699279785156, 168.1909942626953, 168.29100036621094, 170.59500122070312, 171.11599731445312, 173.0959930419922, 173.50100708007812, 176.76100158691406, 181.1009979248047, 183.95399475097656, 185.09500122070312, 187.11099243164062, 187.90699768066406, 187.927001953125, 187.92999267578125, 187.9429931640625, 187.9510040283203, 187.96299743652344, 187.97000122070312, 187.9810028076172, 187.98699951171875, 188.0050048828125, 188.08200073242188, 191.1199951171875, 197.0959930419922, 198.46099853515625, 199.11099243164062, 200.60499572753906, 203.1060028076172, 215.1060028076172, 217.1219940185547, 217.71400451660156, 217.89300537109375, 221.50399780273438, 223.4029998779297, 225.3249969482422, 225.5800018310547, 227.1060028076172, 228.3419952392578, 228.43499755859375, 229.0959930419922, 232.9530029296875, 233.11599731445312, 236.39500427246094, 245.11700439453125, 246.56900024414062, 256.9859924316406, 263.12701416015625, 277.0090026855469, 277.90899658203125, 278.18499755859375, 278.1929931640625, 278.22601318359375, 278.2720031738281, 278.3030090332031, 278.3340148925781, 278.4410095214844, 278.4519958496094, 278.4960021972656, 278.5769958496094, 278.86700439453125, 279.3219909667969, 281.13800048828125, 283.79901123046875, 283.9949951171875, 284.41400146484375, 287.1260070800781, 303.7330017089844, 305.13800048828125, 310.864990234375, 320.677001953125, 323.14801025390625, 329.1730041503906, 330.3599853515625, 340.4949951171875, 347.18499755859375, 365.19500732421875, 378.84100341796875, 382.57000732421875, 392.8089904785156, 407.2049865722656, 422.8680114746094, 438.0069885253906 ]
[ 0.03500000014901161, 0.04800000041723251, 0.03999999910593033, 0.035999998450279236, 0.03500000014901161, 0.041999999433755875, 0.04500000178813934, 0.04100000113248825, 0.04100000113248825, 0.03999999910593033, 0.05000000074505806, 0.04500000178813934, 0.03700000047683716, 0.03700000047683716, 0.03500000014901161, 0.03999999910593033, 0.05999999865889549, 0.09000000357627869, 0.04100000113248825, 0.03400000184774399, 0.07599999755620956, 0.04100000113248825, 0.05900000035762787, 0.05299999937415123, 0.03400000184774399, 0.0560000017285347, 0.05299999937415123, 0.09600000083446503, 0.11400000005960464, 0.10000000149011612, 0.08900000154972076, 0.054999999701976776, 0.05299999937415123, 0.03799999877810478, 0.0560000017285347, 0.03799999877810478, 0.20100000500679016, 0.04100000113248825, 0.16599999368190765, 0.039000000804662704, 0.11800000071525574, 0.29899999499320984, 0.11900000274181366, 0.035999998450279236, 0.04600000008940697, 0.03799999877810478, 0.039000000804662704, 0.039000000804662704, 0.041999999433755875, 0.4699999988079071, 0.041999999433755875, 0.04100000113248825, 0.03999999910593033, 0.03999999910593033, 0.164000004529953, 0.041999999433755875, 0.7020000219345093, 0.03700000047683716, 0.04500000178813934, 1, 0.04399999976158142, 0.0430000014603138, 0.050999999046325684, 0.04699999839067459, 0.06499999761581421, 0.05000000074505806, 0.03700000047683716, 0.03400000184774399, 0.052000001072883606, 0.06499999761581421, 0.04399999976158142, 0.03700000047683716, 0.04399999976158142, 0.04100000113248825, 0.1860000044107437, 0.11900000274181366, 0.039000000804662704, 0.03700000047683716, 0.09600000083446503, 0.03799999877810478, 0.27300000190734863, 0.04100000113248825, 0.03700000047683716, 0.375, 0.08399999886751175, 0.03700000047683716, 0.04699999839067459, 0.17800000309944153, 0.16200000047683716, 0.04800000041723251, 0.0430000014603138, 0.04100000113248825, 0.28200000524520874, 0.04699999839067459, 0.04399999976158142 ]
null
null
false
CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2
[M+H]+
Trichothecane sesquiterpenoids
339.071991
-1
[ 65.0422592163086, 77.03694152832031, 77.04187774658203, 81.0325698852539, 89.0385513305664, 92.02629852294922, 93.0322265625, 102.7426528930664, 104.02371215820312, 105.03282928466797, 106.03795623779297, 107.01110076904297, 107.01690673828125, 109.02984619140625, 120.02171325683594, 121.0288314819336, 131.015625, 133.02703857421875, 133.04135131835938, 134.0316162109375, 148.01551818847656, 149.02224731445312, 150.0254669189453, 176.0089569091797, 177.017578125, 178.0164337158203, 178.68692016601562 ]
[ 0.02199999988079071, 0.10400000214576721, 0.07599999755620956, 0.05000000074505806, 0.5180000066757202, 0.03400000184774399, 0.04600000008940697, 0.02199999988079071, 0.25600001215934753, 0.7960000038146973, 0.03799999877810478, 0.07199999690055847, 0.027000000700354576, 0.08500000089406967, 0.1899999976158142, 0.2639999985694885, 0.06800000369548798, 1, 0.023000000044703484, 0.06800000369548798, 0.03200000151991844, 0.11599999666213989, 0.03400000184774399, 0.054999999701976776, 0.9350000023841858, 0.04600000008940697, 0.02199999988079071 ]
null
qTof
false
O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1
[M-H]-
Simple coumarins
407.147003
1
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0.2099326103925705, 0.011365829966962337, 0.01325973030179739 ]
null
ESI-QFT
false
C=C1CC(O)C(O)C2(C)C1C(O)C1OC(=O)C3C(C)C(O)C(O)C2C13C
[M+K]+
Quassinoids
681.602783
1
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10-20-40
cfm-predict 4
true
CCC(C)CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC
[M+H]+
Triacylglycerols
175.047287
-1
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[ 0.024050049483776093, 0.07553289830684662, 0.084012970328331, 0.03438369184732437, 0.9208526611328125, 0.04189063981175423, 0.7051900029182434, 0.04545876011252403, 1, 0.020342910662293434, 0.15987025201320648 ]
40
LC-ESI-QTOF
false
NC(=O)NC(NC(N)=O)C(=O)O
[M-H]-
Aminoacids
453.357452
1
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10-20-40
cfm-predict 4
true
CC(CO)C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C
[M+H]+
Cholestane steroids
349.238434
-1
[ 57.03300094604492, 58.0369987487793, 135.04400634765625, 155.14300537109375, 156.14599609375, 177.05499267578125, 178.06300354003906, 214.7729949951172 ]
[ 1, 0.03099999949336052, 0.03200000151991844, 0.16699999570846558, 0.01600000075995922, 0.017999999225139618, 0.019999999552965164, 0.013000000268220901 ]
45HCD
ESI-QFT
false
CCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1
[M-H]-
Catechols with side chains
384.141693
1
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45
LC-ESI-QFT
false
CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
[M+H]+
null
531.150818
-1
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10-20-40
cfm-predict 4
true
CCC(C)C(=O)OCC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2O)C(O)C(O)C1O
[M-H]-
Flavones
355.103455
-1
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10-20-40
cfm-predict 4
true
O=C1CCC(O)c2c(OC3OC(CO)C(O)C(O)C3O)ccc(O)c21
[M-H]-
Naphthoquinones
220.117996
1
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null
qTof
false
CC(C)(CO)C(O)C(=O)NCCC(=O)O
[M+H]+
Branched fatty acids
183.080444
1
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10-20-40
cfm-predict 4
true
O=C(c1ccccc1)c1ccccc1
[M+H]+
Chalcones
539.154785
1
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10-20-40
cfm-predict 4
true
COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=CC1=CC2C(O)C3OC(=O)C(C13)C2c1ccc(O)c(O)c1
[M+H]+
Neolignans
297.149628
-1
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10-20-40
cfm-predict 4
true
O=C(CCc1ccc(O)cc1)CC(O)CCc1ccccc1
[M-H]-
Linear diarylheptanoids
325.230011
1
[ 121.08399963378906, 123.08000183105469, 138.09100341796875, 139.093994140625, 222.1269989013672, 223.1300048828125, 233.11500549316406, 243.15199279785156, 251.125, 265.1409912109375, 267.1199951171875, 293.135986328125, 310.13800048828125, 325.1440124511719, 325.1619873046875, 325.1830139160156 ]
[ 0.004999999888241291, 0.014999999664723873, 0.03200000151991844, 0.050999999046325684, 0.00800000037997961, 0.1120000034570694, 0.008999999612569809, 0.007000000216066837, 0.13500000536441803, 0.15000000596046448, 0.028999999165534973, 0.032999999821186066, 0.035999998450279236, 0.0560000017285347, 0.7900000214576721, 1 ]
40
Orbitrap
false
CCCCCCCCCCCCCC(=O)OCC(O)CO
[M+Na]+
Monoacylglycerols
274.055511
-1
[ 76.97039794921875, 79.9574966430664, 111.02559661865234, 119.97630310058594, 120.96040344238281, 152.08839416503906, 162.02340698242188, 210.09390258789062, 232.00889587402344 ]
[ 0.010807380080223083, 0.013140159659087658, 0.013484390452504158, 0.01759847067296505, 1, 0.09135592728853226, 0.0266562607139349, 0.0365600511431694, 0.15515434741973877 ]
35 % (nominal)
LC-ESI-ITFT
false
CC(C)N(C(=O)CS(=O)(=O)O)c1ccc(F)cc1
[M-H]-
null
327.252991
1
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0.021588515490293503, 0.023929664865136147, 0.021306129172444344, 0.020298806950449944, 0.022813541814684868, 0.021996421739459038, 0.02046622335910797, 0.019874313846230507, 0.021604212000966072, 0.021125558763742447, 0.026187077164649963, 0.020105253905057907, 0.020172353833913803, 0.02045484073460102, 0.02305562235414982, 0.021942952647805214, 0.021212618798017502, 0.020698724314570427, 0.019564079120755196, 0.023578276857733727, 0.021723201498389244, 0.019724750891327858, 0.02189127542078495, 0.020639564841985703, 0.020030003041028976, 0.022028259932994843, 0.021719716489315033, 0.019887974485754967, 0.024998202919960022, 0.027067147195339203, 0.02004159800708294, 0.02213532105088234, 0.022552352398633957, 0.020235575735569, 0.024396024644374847, 0.02499980293214321, 0.022540725767612457, 0.019580291584134102, 0.023601233959197998, 0.019965870305895805, 0.021321279928088188, 0.020826352760195732, 0.022852469235658646, 0.02573213167488575, 0.027019904926419258, 0.023030569776892662, 0.030012136325240135, 0.025768447667360306, 0.02151062898337841, 0.029106570407748222, 0.019846303388476372, 0.02293594367802143, 0.026617364957928658, 0.020144525915384293, 0.02484765835106373, 0.02118825353682041, 0.021273277699947357, 0.02032899670302868, 0.021046893671154976, 0.01978949084877968, 0.021048808470368385, 0.020085599273443222, 0.021351436153054237, 0.020404774695634842, 0.020505374297499657, 0.020436350256204605, 0.02004650980234146, 0.021424107253551483, 0.0244149100035429, 0.01995701901614666, 0.020095309242606163, 0.020951256155967712, 0.025854190811514854, 0.024354221299290657, 0.02479195035994053, 0.021606095135211945, 0.022091329097747803, 0.02074822410941124, 0.022135725244879723, 0.028811151161789894, 0.021020757034420967, 0.021542398259043694, 0.02425208128988743, 0.021564645692706108, 0.030387841165065765, 0.020427823066711426, 0.02261519804596901, 0.021431954577565193, 0.021485282108187675, 0.020027197897434235, 0.01964525505900383, 0.02430814318358898, 0.021279141306877136, 0.024731211364269257, 0.024576786905527115, 0.021054528653621674 ]
null
ESI-QTOF
false
C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O
[M+H]+
Fatty alcohols
225.110001
1
[ 123.00700378417969, 187.08099365234375, 216.08599853515625, 225.0970001220703, 243.10699462890625 ]
[ 0.7129999995231628, 1, 0.7720000147819519, 0.5820000171661377, 0.4690000116825104 ]
60
Orbitrap
false
O=C(O)CCCCCCCCC(=O)O
[M+Na]+
Dicarboxylic acids
759.650818
-1
[ 44.998199462890625, 59.013851165771484, 61.02949905395508, 68.99819946289062, 71.01384735107422, 73.02950286865234, 75.04515075683594, 83.01384735107422, 87.04515075683594, 97.02950286865234, 99.04515075683594, 101.06079864501953, 103.07644653320312, 107.08661651611328, 111.04515075683594, 111.117919921875, 115.07644653320312, 117.09210205078125, 121.1022720336914, 123.117919921875, 125.06079864501953, 125.1335678100586, 127.07644653320312, 129.09210205078125, 131.10775756835938, 135.117919921875, 137.13357543945312, 139.07644653320312, 141.09210205078125, 143.10775756835938, 145.12339782714844, 149.13357543945312, 153.09210205078125, 155.10775756835938, 157.12339782714844, 163.1492156982422, 167.10775756835938, 169.12339782714844, 171.13905334472656, 173.13357543945312, 181.12339782714844, 181.1961669921875, 183.13905334472656, 183.21182250976562, 195.13905334472656, 195.21182250976562, 197.15469360351562, 197.2274627685547, 199.17034912109375, 201.1648712158203, 205.1961669921875, 207.17544555664062, 207.21182250976562, 209.2274627685547, 217.12339782714844, 217.1597900390625, 219.13905334472656, 221.15469360351562, 223.17034912109375, 223.2067413330078, 225.18600463867188, 225.22239685058594, 227.20164489746094, 229.1597900390625, 229.21730041503906, 231.17544555664062, 233.15469360351562, 233.1910858154297, 235.17034912109375, 235.2067413330078, 237.18600463867188, 237.22239685058594, 239.20164489746094, 241.21730041503906, 243.2329559326172, 245.15469360351562, 247.17034912109375, 249.18600463867188, 251.20164489746094, 253.21730041503906, 255.2329559326172, 263.20166015625, 265.21728515625, 267.2329406738281, 269.21221923828125, 269.24859619140625, 277.21728515625, 279.2329406738281, 281.21221923828125, 281.24859619140625, 283.2278747558594, 283.2642517089844, 285.2799072265625, 291.2329406738281, 293.24859619140625, 295.2278747558594, 295.2642517089844, 297.2435302734375, 297.2799072265625, 299.2227783203125, 299.2591552734375, 309.2435302734375, 311.2591552734375, 313.2384338378906, 315.25408935546875, 327.25408935546875, 353.2697448730469, 487.4156799316406, 501.3949279785156, 501.4313049316406, 503.41058349609375, 503.44696044921875, 505.4262390136719, 507.44189453125, 509.45751953125, 511.4731750488281, 513.4313354492188, 513.4888305664062, 515.4105834960938, 515.4469604492188, 517.3898315429688, 517.4262084960938, 517.462646484375, 519.405517578125, 519.44189453125, 519.478271484375, 521.421142578125, 521.45751953125, 523.4368286132812, 523.4732055664062, 525.4524536132812, 525.4888305664062, 527.4680786132812, 527.5044555664062, 529.4262084960938, 529.4837646484375, 531.405517578125, 531.44189453125, 533.421142578125, 533.45751953125, 535.4368286132812, 535.4732055664062, 537.4524536132812, 537.4888305664062, 539.4680786132812, 539.5044555664062, 541.4837646484375, 541.5201416015625, 545.421142578125, 547.400390625, 547.4368286132812, 549.4160766601562, 549.4524536132812, 551.4317016601562, 551.4680786132812, 553.4473876953125, 553.4837646484375, 555.4630126953125, 555.4993896484375, 557.4786376953125, 557.5150756835938, 561.4160766601562, 563.4317016601562, 565.4473876953125, 567.4630126953125, 569.4786376953125, 571.4943237304688, 575.4317016601562, 577.4473876953125, 579.4630126953125, 581.4786376953125, 583.4943237304688, 585.5099487304688, 589.4473876953125, 591.4630126953125, 593.4786376953125, 595.4943237304688, 597.5099487304688, 599.525634765625, 603.4630126953125, 605.4786376953125, 607.4943237304688, 609.5099487304688, 617.4786376953125, 619.4943237304688, 621.5099487304688, 623.525634765625, 645.5099487304688, 649.541259765625, 651.556884765625, 673.541259765625, 675.556884765625, 677.5725708007812, 679.5881958007812, 681.6038818359375, 687.556884765625, 689.5725708007812, 691.5881958007812, 693.6038818359375, 701.5725708007812, 703.5881958007812, 705.6038818359375, 731.6195068359375, 741.6402587890625, 757.6351318359375, 759.6508178710938 ]
[ 0.032650500535964966, 0.2310618758201599, 0.029096990823745728, 0.020610367879271507, 0.038377925753593445, 0.058319397270679474, 0.022031772881746292, 0.007316053379327059, 0.007608695421367884, 0.005476588848978281, 0.004055183846503496, 0.01642976514995098, 0.00409698998555541, 0.013670568354427814, 0.007483277469873428, 0.004013377707451582, 0.015760868787765503, 0.0050585283897817135, 0.014088628813624382, 0.027090301737189293, 0.021780936047434807, 0.008570234291255474, 0.017224080860614777, 0.018436454236507416, 0.005476588848978281, 0.01881270855665207, 0.00932274293154478, 0.02437290921807289, 0.04669732600450516, 0.05748327821493149, 0.01760033518075943, 0.005769230891019106, 0.03064381331205368, 0.04707358032464981, 0.040133778005838394, 0.0028428093064576387, 0.02320234104990959, 0.05150501802563667, 0.005267558619379997, 0.02111203968524933, 0.013001671992242336, 0.02052675560116768, 0.02897157147526741, 0.008653846569359303, 0.008361203595995903, 0.008612040430307388, 0.008570234291255474, 0.015468227677047253, 0.00990802701562643, 0.008152173832058907, 0.0071906354278326035, 0.06956521421670914, 0.014046822674572468, 0.0430183932185173, 0.014130434952676296, 0.013545150868594646, 0.01935618743300438, 0.040593646466732025, 0.1349080204963684, 0.21542641520500183, 1, 0.02955685555934906, 0.03750000149011612, 0.02157190628349781, 0.01814381219446659, 0.017224080860614777, 0.05330267548561096, 0.01141304336488247, 0.05330267548561096, 0.2664715647697449, 0.04502508416771889, 0.08724916726350784, 0.07420568913221359, 0.4725334346294403, 0.0210284274071455, 0.04318561777472496, 0.041178930550813675, 0.028010033071041107, 0.09715718775987625, 0.40196487307548523, 0.04335284233093262, 0.0056856186129152775, 0.15543478727340698, 0.47320234775543213, 0.010660534724593163, 0.16969063878059387, 0.017140468582510948, 0.44531771540641785, 0.008612040430307388, 0.35012543201446533, 0.016178930178284645, 0.13336120545864105, 0.017976589500904083, 0.008026755414903164, 0.10392976552248001, 0.003804347710683942, 0.04368729144334793, 0.02775919809937477, 0.021906355395913124, 0.011747491545975208, 0.07763377577066422, 0.01450668927282095, 0.0175167229026556, 0.014297658577561378, 0.0136287622153759, 0.007107023615390062, 0.06856187433004379, 0.00794314406812191, 0.044021740555763245, 0.008026755414903164, 0.07203177362680435, 0.027675585821270943, 0.17370401322841644, 0.10873746126890182, 0.07136287540197372, 0.05840301141142845, 0.0010869564721360803, 0.059448160231113434, 0.045192308723926544, 0.00911371223628521, 0.017934782430529594, 0.05581103637814522, 0.025710701942443848, 0.019021738320589066, 0.10589464753866196, 0.02617056854069233, 0.05288461595773697, 0.10836120694875717, 0.04381271079182625, 0.04598662257194519, 0.0319398008286953, 0.04928929731249809, 0.013921404257416725, 0.04485785961151123, 0.029682274907827377, 0.009531772695481777, 0.015008361078798771, 0.0272575244307518, 0.02207357808947563, 0.09857859462499619, 0.025710701942443848, 0.0852842777967453, 0.0053093647584319115, 0.01705685630440712, 0.013754180632531643, 0.013879599049687386, 0.029096990823745728, 0.014841137453913689, 0.022449832409620285, 0.011705685406923294, 0.018018394708633423, 0.015008361078798771, 0.033235784620046616, 0.012040133588016033, 0.03528428077697754, 0.00990802701562643, 0.0074414717964828014, 0.008319398388266563, 0.012750836089253426, 0.010409698821604252, 0.01814381219446659, 0.03223244100809097, 0.03745819255709648, 0.029347825795412064, 0.026505017653107643, 0.022993311285972595, 0.016220735386013985, 0.055392976850271225, 0.08340301364660263, 0.06174749135971069, 0.046864546835422516, 0.03453177213668823, 0.02500000037252903, 0.0301839467138052, 0.031605351716279984, 0.017934782430529594, 0.017307693138718605, 0.009573578834533691, 0.02040133811533451, 0.012709029950201511, 0.015384615398943424, 0.0319398008286953, 0.009155518375337124, 0.008862876333296299, 0.007399665657430887, 0.031061872839927673, 0.00698160519823432, 0.015510033816099167, 0.008737457916140556, 0.006438127253204584, 0.010994982905685902, 0.009197324514389038, 0.019439799711108208, 0.011162207461893559, 0.010284281335771084, 0.011998327448964119, 0.010660534724593163, 0.04034280776977539, 0.013712374493479729, 0.007357859518378973, 0.010994982905685902, 0.008486622013151646, 0.011162207461893559, 0.04540133848786354, 0.00990802701562643, 0.6762959957122803 ]
10-20-40
cfm-predict 4
true
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC
[M-H]-
Triacylglycerols
361.149994
1
[ 84.08100128173828, 98.9749984741211, 116.98500061035156, 173.08099365234375, 360.0780029296875, 361.00201416015625, 361.1000061035156, 362.0140075683594, 362.093994140625 ]
[ 0.1509999930858612, 0.8259999752044678, 0.15299999713897705, 0.05400000140070915, 0.13199999928474426, 0.017000000923871994, 1, 0.29100000858306885, 0.05999999865889549 ]
80
Orbitrap
false
CC=C1CNC2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC
[M+Na]+
Corynanthe type
586.854614
1
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10-20-40
cfm-predict 4
true
CCOC(=O)C(=CC(=O)OC)C(Cc1c(Br)c(O)c(O)c(Br)c1Br)C(=O)OC
[M+H]+
null
757.254944
1
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10-20-40
cfm-predict 4
true
O=C(C=Cc1ccc(O)c(O)c1)OC1C(CO)OC(OCCc2ccc(O)c(O)c2)C(OC2CC(O)C(O)CO2)C1OC1OC(CO)C(O)C(O)C1O
[M+H]+
Cinnamic acids and derivatives
267.073486
-1
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10-20-40
cfm-predict 4
true
O=c1[nH]cnc2c1ncn2C1OCC(O)C(O)C1O
[M-H]-
Purine nucleos(t)ides
433.114014
-1
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10-20-40
cfm-predict 4
true
O=C1CC(c2ccccc2)Oc2c(O)c(OC3OC(CO)C(O)C(O)C3O)cc(O)c21
[M-H]-
Flavanones
465.11911
-1
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10-20-40
cfm-predict 4
true
O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1cc(O)c(O)cc1Cc1ccc(O)cc1)C(=O)O
[M-H]-
Cinnamic acids and derivatives
255.065201
1
[ 137.02279663085938, 145.0283966064453, 181.06329345703125, 199.07460021972656, 211.0727996826172, 227.07020568847656, 237.05419921875, 253.0511016845703, 255.06480407714844, 257.0704040527344 ]
[ 0.001483549945987761, 0.0010088100098073483, 0.003372600069269538, 0.02218398079276085, 0.0012659600470215082, 0.013262909837067127, 0.00380777008831501, 0.0010681500425562263, 1, 0.014568439684808254 ]
20
LC-ESI-QTOF
false
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
[M+H]+
Isoflavones
417.228271
-1
[ 41.00328826904297, 43.01893997192383, 55.055320739746094, 57.03459167480469, 59.013851165771484, 61.02949905395508, 65.0396728515625, 67.0553207397461, 75.02401733398438, 77.0396728515625, 79.0553207397461, 81.07096862792969, 83.08661651611328, 85.1022720336914, 87.00877380371094, 89.02442169189453, 91.04006958007812, 249.1496124267578, 255.08741760253906, 255.17544555664062, 257.19110107421875, 259.20672607421875, 265.14453125, 277.14453125, 285.1860046386719, 287.20166015625, 291.1601867675781, 293.1394348144531, 295.15509033203125, 303.1965637207031, 305.17584228515625, 305.21221923828125, 309.1707458496094, 313.180908203125, 313.21728515625, 315.1965637207031, 319.19146728515625, 323.1864013671875, 327.1965637207031, 329.21221923828125, 331.11871337890625, 331.19146728515625, 331.2278747558594, 333.1343688964844, 333.2071228027344, 335.1500244140625, 337.1656494140625, 339.1813049316406, 343.19146728515625, 345.1343688964844, 345.1707458496094, 345.2071228027344, 347.1864013671875, 349.1656494140625, 349.2020568847656, 351.1813049316406, 355.19146728515625, 357.2071228027344, 359.1500244140625, 359.1864013671875, 361.1656494140625, 363.1813049316406, 365.19696044921875, 367.2126159667969, 371.1864013671875, 373.1656494140625, 373.2020568847656, 375.1813049316406, 375.21771240234375, 385.1656494140625, 387.1813049316406, 389.19696044921875, 391.2126159667969, 399.21771240234375, 401.19696044921875, 415.2126159667969, 417.228271484375 ]
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10-20-40
cfm-predict 4
true
C=CC(=C)CCC1(C)C(C)CCC23C(OC(C)=O)OC(OC(C)=O)C2CC(=O)CC13
[M-H]-
Colensane and Clerodane diterpenoids
503.337799
-1
[ 39.02402114868164, 41.00328826904297, 53.00328826904297, 55.01893997192383, 57.03459167480469, 59.013851165771484, 59.05023956298828, 61.02949905395508, 71.05023956298828, 85.02950286865234, 87.04515075683594, 89.06079864501953, 99.04515075683594, 103.07644653320312, 115.04006958007812, 117.05571746826172, 117.09210205078125, 119.07137298583984, 353.24859619140625, 355.2642517089844, 357.2435302734375, 369.2435302734375, 371.2591552734375, 373.2384338378906, 373.2748107910156, 383.2591552734375, 385.2748107910156, 387.25408935546875, 387.29046630859375, 389.2697448730469, 389.3061218261719, 391.2853698730469, 391.32177734375, 397.2748107910156, 399.29046630859375, 401.2697448730469, 401.3061218261719, 413.2697448730469, 413.3061218261719, 415.2853698730469, 417.301025390625, 419.3166809082031, 421.33233642578125, 427.2853698730469, 429.301025390625, 431.3166809082031, 433.33233642578125, 439.2853698730469, 441.301025390625, 443.2803039550781, 443.3166809082031, 445.29595947265625, 445.33233642578125, 447.3116149902344, 447.3479919433594, 449.3272399902344, 451.3428955078125, 453.301025390625, 455.2803039550781, 455.3166809082031, 457.29595947265625, 457.33233642578125, 459.3116149902344, 461.3272399902344, 467.3166809082031, 471.3116149902344, 473.3272399902344, 475.3065185546875, 475.3428955078125, 485.3272399902344, 487.3065185546875, 501.3221740722656, 503.3377990722656 ]
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10-20-40
cfm-predict 4
true
CC12C=C3CC(=O)C4C(C)(CC(O)C(O)C4(C)CO)C3CCC1C1(C)CCC(O)C(C)(CO)C1CC2
[M-H]-
Serratane triterpenoids
834.289978
1
[ 565.1480102539062, 593.1859741210938, 607.1510009765625, 665.197998046875, 666.197021484375, 691.2490234375, 692.2470092773438, 717.2620239257812, 745.2739868164062, 747.2589721679688, 751.27099609375, 777.2659912109375, 777.2960205078125, 778.2780151367188, 837.2899780273438, 838.2919921875 ]
[ 0.08500000089406967, 0.02500000037252903, 0.21699999272823334, 0.1080000028014183, 0.07500000298023224, 0.3199999928474426, 0.04600000008940697, 0.008999999612569809, 0.10199999809265137, 0.024000000208616257, 0.007000000216066837, 1, 0.5789999961853027, 0.7039999961853027, 0.8949999809265137, 0.30000001192092896 ]
null
Orbitrap
false
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4)c4c(O)c(cc(O)c4c3C2=O)NC1=O
[M+H]+
Ansa macrolides
253.123001
1
[ 54.03379821777344, 55.02899932861328, 57.044700622558594, 61.01060104370117, 68.02420043945312, 68.04940032958984, 69.0447006225586, 74.00569915771484, 76.02140045166016, 78.03720092773438, 82.03990173339844, 83.060302734375, 86.00579833984375, 95.060302734375, 99.06639862060547, 100.08670043945312, 103.03230285644531, 117.0479965209961, 125.08190155029297, 128.02760314941406, 132.05889892578125, 159.06979370117188 ]
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75 (nominal)
LC-ESI-QFT
false
CN=C(NC#N)NCCSCc1[nH]cnc1C
[M+H]+
null
427.393433
1
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10-20-40
cfm-predict 4
true
CC(=CC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC21C)C(C)C(C)C
[M+H]+
Cholestane steroids
353.187073
-1
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10-20-40
cfm-predict 4
true
C=CC1CN2CCc3c([nH]c4ccccc34)C2CC1C(CO)C(=O)OC
[M-H]-
Corynanthe type
311.128876
-1
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10-20-40
cfm-predict 4
true
CC(C)C=Cc1c(O)cc(C=Cc2ccc(O)cc2O)cc1O
[M-H]-
Monomeric stilbenes
501.322174
-1
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10-20-40
cfm-predict 4
true
CC(C)=CCC1CC2(CC=C(C)C)C(=O)C3(CCC(C)(C)O)OC1(C(=O)C(C)C)C2(O)C(C)(C)C3=O
[M-H]-
Polyprenylated cyclic polyketides (Hop meroterpenoids)
317.066986
-1
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null
ESI-QTOF
false
COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(=O)C2O
[M-H]-
Dihydroflavonols
388.211853
1
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10-20-40
cfm-predict 4
true
CC=C(C)C=C(C)C=C(C)C=CC=C(C)C(=O)C12OC1C(O)(CCO)NC2=O
[M+H]+
Simple tetramate alkaloids
356.135101
-1
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10-20-40
cfm-predict 4
true
CC(=O)NCCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1
[M-H]-
null
669.203003
1
[ 126.7760009765625, 206.0970001220703, 208.093994140625, 218.08299255371094, 227.08099365234375, 290.60699462890625, 304.10198974609375, 306.1289978027344, 311.62298583984375, 327.135986328125, 327.1579895019531, 327.6390075683594, 568.2109985351562, 610.2169799804688, 611.2579956054688 ]
[ 0.004999999888241291, 0.03099999949336052, 0.01899999938905239, 0.03500000014901161, 0.004999999888241291, 0.012000000104308128, 0.004999999888241291, 0.2540000081062317, 0.12099999934434891, 1, 0.19499999284744263, 0.296999990940094, 0.01600000075995922, 0.3440000116825104, 0.08399999886751175 ]
40
QTOF
false
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1O
[M+H]+
Cinnamic acids and derivatives
246.089096
1
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[ 0.04800000041723251, 0.10100000351667404, 0.012000000104308128, 0.09000000357627869, 0.11599999666213989, 0.0430000014603138, 0.029999999329447746, 0.024000000208616257, 0.09099999815225601, 0.24500000476837158, 0.020999999716877937, 0.057999998331069946, 0.03799999877810478, 0.06800000369548798, 0.07800000160932541, 0.023000000044703484, 0.03099999949336052, 0.028999999165534973, 0.05000000074505806, 0.06599999964237213, 0.012000000104308128, 0.03700000047683716, 0.04600000008940697, 0.05700000002980232, 0.17399999499320984, 0.0430000014603138, 0.04399999976158142, 0.0430000014603138, 0.013000000268220901, 0.14399999380111694, 0.05700000002980232, 0.017000000923871994, 0.03099999949336052, 0.019999999552965164, 0.0689999982714653, 0.027000000700354576, 0.020999999716877937, 0.009999999776482582, 0.05999999865889549, 0.009999999776482582, 0.01899999938905239, 0.01899999938905239, 0.05299999937415123, 0.05000000074505806, 0.027000000700354576, 0.009999999776482582, 0.012000000104308128, 0.009999999776482582, 0.012000000104308128, 0.01600000075995922, 0.014000000432133675, 0.052000001072883606, 0.16599999368190765, 0.15700000524520874, 0.10100000351667404, 0.020999999716877937, 0.03799999877810478, 0.10700000077486038, 0.03099999949336052, 0.04500000178813934, 0.027000000700354576, 0.013000000268220901, 0.09200000017881393, 0.012000000104308128, 0.009999999776482582, 0.15199999511241913, 0.06199999898672104, 0.08699999749660492, 1, 0.039000000804662704, 0.012000000104308128, 0.2590000033378601, 0.01600000075995922, 0.013000000268220901, 0.061000000685453415, 0.012000000104308128, 0.06499999761581421, 0.03999999910593033, 0.035999998450279236, 0.08100000023841858, 0.04600000008940697, 0.5740000009536743, 0.01600000075995922, 0.019999999552965164, 0.035999998450279236, 0.03099999949336052, 0.11100000143051147, 0.382999986410141, 0.010999999940395355, 0.05000000074505806, 0.01600000075995922, 0.017999999225139618, 0.0989999994635582, 0.04399999976158142, 0.028999999165534973, 0.01600000075995922, 0.4000000059604645, 0.04600000008940697, 0.05299999937415123, 0.02199999988079071, 0.06700000166893005 ]
65HCD
ESI-QFT
false
COc1cc2c(cc1OC)C(C)NCC2
[M+K]+
Isoquinoline alkaloids
429.153992
1
[ 63.02347946166992, 65.03900909423828, 71.54151153564453, 84.4712905883789, 88.77767944335938, 91.05463409423828, 99.78441619873047, 119.0492172241211, 137.46778869628906, 147.04415893554688, 153.69403076171875, 157.43202209472656, 197.19114685058594, 292.01751708984375, 369.13421630859375 ]
[ 0.0013932554284110665, 0.005568857304751873, 0.0009799262043088675, 0.0010088968556374311, 0.0010211020708084106, 0.028769636526703835, 0.0010952010052278638, 0.13438555598258972, 0.000848009658511728, 1, 0.0009957399452105165, 0.0011782734654843807, 0.0011151116341352463, 0.0012741710525006056, 0.0031425184570252895 ]
null
Orbitrap
false
CC(=O)OC(C1CC=CC(=O)O1)C1CC1C(=O)C(C)OC(=O)C=Cc1ccc(O)cc1
[M+H]+
null
368.068604
-1
[ 50.00400161743164, 56.97999954223633, 57.97600173950195, 61.97100067138672, 64.01899719238281, 74.00399780273438, 88.01899719238281, 90.03500366210938, 115.02999877929688, 132.0330047607422 ]
[ 0.12200000137090683, 0.041999999433755875, 0.3440000116825104, 0.9449999928474426, 0.9179999828338623, 0.26100000739097595, 0.2370000034570694, 0.029999999329447746, 1, 0.02199999988079071 ]
180 (nominal)
LC-ESI-QFT
false
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1
[M-H]-
null
312.216949
1
[ 29.0385799407959, 39.02293014526367, 41.00218963623047, 41.03858184814453, 42.03382873535156, 43.01784133911133, 43.054229736328125, 44.01308822631836, 45.03348922729492, 45.069881439208984, 51.02293014526367, 53.03858184814453, 54.03382873535156, 55.054229736328125, 56.04948043823242, 57.03348922729492, 57.069881439208984, 58.02873992919922, 58.065128326416016, 59.04914093017578, 59.08552932739258, 65.03858184814453, 67.05422973632812, 68.01309204101562, 68.99710845947266, 69.03349304199219, 69.06987762451172, 70.02873992919922, 71.01275634765625, 71.04914093017578, 71.08553314208984, 72.04438781738281, 73.02841186523438, 73.06478881835938, 73.10118103027344, 74.06004333496094, 75.04405975341797, 76.07569122314453, 79.05422973632812, 80.99710845947266, 81.06987762451172, 82.02873992919922, 83.01275634765625, 83.08553314208984, 84.00800323486328, 84.04438781738281, 85.02841186523438, 85.06478881835938, 85.10118103027344, 86.06004333496094, 87.04405975341797, 87.08043670654297, 87.11682891845703, 93.06987762451172, 95.01275634765625, 95.04914093017578, 95.08553314208984, 96.00800323486328, 97.02841186523438, 97.06478881835938, 97.10118103027344, 98.02365112304688, 99.04405975341797, 99.08043670654297, 99.11682891845703, 100.03929901123047, 101.0960922241211, 101.13247680664062, 102.05494689941406, 104.07060241699219, 107.08553314208984, 109.10118103027344, 110.02365112304688, 111.11682891845703, 112.03929901123047, 113.0960922241211, 113.13247680664062, 114.05494689941406, 115.14813232421875, 121.10118103027344, 122.02365112304688, 123.0076675415039, 123.08043670654297, 123.11682891845703, 124.03929901123047, 125.02332305908203, 125.0960922241211, 125.13247680664062, 126.05494689941406, 127.03897094726562, 127.14813232421875, 128.0342254638672, 129.1637725830078, 130.04986572265625, 131.0702667236328, 132.06552124023438, 133.08592224121094, 135.11683654785156, 137.13247680664062, 139.14813232421875, 140.0342254638672, 142.04986572265625, 144.06552124023438, 146.0811767578125, 148.09681701660156, 152.0342254638672, 154.04986572265625, 156.06552124023438, 158.0811767578125, 165.1273956298828, 166.04986572265625, 167.14303588867188, 168.06552124023438, 169.04954528808594, 169.15869140625, 170.04478454589844, 170.0811767578125, 171.17434692382812, 173.1899871826172, 179.14303588867188, 180.06552124023438, 181.15869140625, 182.04478454589844, 182.0811767578125, 183.065185546875, 183.17434692382812, 184.0604248046875, 184.09681701660156, 185.1899871826172, 186.07608032226562, 188.09173583984375, 190.1073760986328, 192.12303161621094, 194.0811767578125, 195.065185546875, 196.09681701660156, 197.08084106445312, 198.07608032226562, 198.1124725341797, 200.09173583984375, 202.1073760986328, 204.12303161621094, 206.13868713378906, 207.13795471191406, 208.09681701660156, 209.1536102294922, 211.1692657470703, 212.09173583984375, 213.18490600585938, 214.1073760986328, 216.12303161621094, 218.13868713378906, 220.15432739257812, 222.1124725341797, 222.14886474609375, 224.12811279296875, 224.1645050048828, 226.1073760986328, 226.18016052246094, 228.12303161621094, 230.13868713378906, 232.15432739257812, 234.16998291015625, 237.1485137939453, 239.16416931152344, 240.12303161621094, 241.17982482910156, 242.13868713378906, 243.19546508789062, 244.15432739257812, 245.21112060546875, 246.16998291015625, 248.1856231689453, 254.13868713378906, 254.17506408691406, 256.1543273925781, 260.1856384277344, 265.1798095703125, 266.1750793457031, 267.1954650878906, 268.1543273925781, 268.19073486328125, 270.16998291015625, 270.20635986328125, 280.19073486328125, 282.16998291015625, 282.20635986328125, 284.1856384277344, 284.2220153808594, 294.20635986328125, 295.1903991699219, 296.1856384277344, 310.2012939453125, 312.2169189453125 ]
[ 0.023204196244478226, 0.017419962212443352, 0.03430185467004776, 0.04533225670456886, 0.013855259865522385, 0.007801990956068039, 0.4560801684856415, 0.004708097781985998, 0.08030670136213303, 0.0006053269025869668, 0.025827279314398766, 0.016612859442830086, 0.038942694664001465, 0.4149179458618164, 0.0959106832742691, 0.07613667100667953, 0.8432203531265259, 0.013922518119215965, 0.07506053149700165, 0.026096314191818237, 0.010156040079891682, 0.08427495509386063, 0.1902744174003601, 0.008003766648471355, 0.03033360280096531, 0.010290556587278843, 0.16296744346618652, 0.025692762807011604, 0.017487220466136932, 0.031140705570578575, 0.23062953352928162, 0.14669087529182434, 0.003833736991509795, 0.006187785882502794, 0.0012106538051739335, 0.47276028990745544, 0.004439063835889101, 0.025356469675898552, 0.10377992689609528, 0.0011433952022343874, 0.45870324969291687, 0.011097659356892109, 0.002286790404468775, 0.008878127671778202, 0.009079903364181519, 0.05723701789975166, 0.014258811250329018, 0.011097659356892109, 0.04237288236618042, 0.04344901815056801, 0.011702986434102058, 0.007062146905809641, 0.0015469464706256986, 0.17110572755336761, 0.008205542340874672, 0.009617971256375313, 0.10270379483699799, 0.013048157095909119, 0.03800107538700104, 0.019101426005363464, 0.02522195316851139, 0.5008743405342102, 0.020244821906089783, 0.07862523198127747, 0.011904762126505375, 0.08857949823141098, 0.005044390447437763, 0.004909873474389315, 0.05125100910663605, 0.04997309669852257, 0.021926283836364746, 0.07875975221395493, 0.17204734683036804, 0.002286790404468775, 0.1856335699558258, 0.00457358080893755, 0.005447941832244396, 0.07707829028367996, 0.0037664782721549273, 0.014191552065312862, 0.1088915765285492, 0.0032284099142998457, 0.010223298333585262, 0.04257465526461601, 0.6273877024650574, 0.015603981912136078, 0.015536722727119923, 0.0634920671582222, 0.21643798053264618, 0.014864137396216393, 0.017621738836169243, 0.004842615220695734, 0.010425074025988579, 0.036319613456726074, 0.0075329565443098545, 0.017621738836169243, 0.006524078547954559, 0.10936238616704941, 0.1388888955116272, 0.018227064982056618, 0.38707292079925537, 0.7723298072814941, 0.03699219971895218, 0.018765132874250412, 0.01984127052128315, 0.007331180851906538, 0.18058918416500092, 0.0778181329369545, 0.03699219971895218, 0.005582458805292845, 0.0436507947742939, 0.05716976150870323, 0.20688727498054504, 0.010156040079891682, 0.037664782255887985, 0.01715092733502388, 0.005986010190099478, 0.014393327757716179, 0.02892117388546467, 0.02239709533751011, 0.04735001176595688, 0.015267688781023026, 0.011433952488005161, 0.27232983708381653, 0.03457089141011238, 0.0786924958229065, 0.06692224740982056, 0.03066989593207836, 0.019572235643863678, 0.054882969707250595, 0.015402206219732761, 0.014662361703813076, 0.011433952488005161, 0.0067931124940514565, 0.0032284099142998457, 0.03847188502550125, 0.0018159806495532393, 0.08440946787595749, 0.02266612835228443, 0.11844228953123093, 0.002690341789275408, 0.03167877346277237, 0.056160882115364075, 0.04237288236618042, 0.007331180851906538, 0.07680925726890564, 0.09187516570091248, 0.04371805116534233, 0.0016142049571499228, 0.07115953415632248, 0.03847188502550125, 0.055084746330976486, 0.029862793162465096, 0.0037664782721549273, 0.006456819828599691, 0.004506322089582682, 0.006120527163147926, 0.02125369943678379, 0.018227064982056618, 0.07445520907640457, 0.013586224988102913, 0.029930051416158676, 0.014864137396216393, 0.00457358080893755, 0.010694107972085476, 0.08844498544931412, 0.003833736991509795, 0.04264191538095474, 0.01573849841952324, 0.020379338413476944, 0.01573849841952324, 0.011972020380198956, 0.022195318713784218, 0.04506322368979454, 0.05656443536281586, 0.014191552065312862, 0.00981974694877863, 0.002959375735372305, 0.04237288236618042, 0.01580575667321682, 0.012510089203715324, 0.0771455466747284, 0.0341673381626606, 0.014595103450119495, 0.03557976707816124, 0.020715631544589996, 0.011635728180408478, 0.01600753329694271, 0.04264191538095474, 0.15503093600273132, 0.0007398439338430762, 0.012980898842215538, 0.0445251539349556, 1 ]
10-20-40
cfm-predict 4
true
CCCCCCCCC=C(OC)c1c(O)[nH]c(CCO)c1O
[M+H]+
3-acyl tetramic acids
153.091003
1
[ 39.02293014526367, 41.00218963623047, 41.03858184814453, 43.01784133911133, 43.054229736328125, 44.997108459472656, 51.02293014526367, 53.00218963623047, 53.03858184814453, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.012760162353516, 61.028411865234375, 63.02293014526367, 65.03858184814453, 67.01783752441406, 67.05422973632812, 69.03349304199219, 69.06987762451172, 73.02841186523438, 75.04405975341797, 77.00218963623047, 77.03858184814453, 79.01783752441406, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.01275634765625, 83.04914093017578, 85.02841186523438, 85.06478881835938, 87.04405975341797, 91.01783752441406, 91.05422973632812, 93.03349304199219, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.02841186523438, 99.04405975341797, 101.05970764160156, 103.05422973632812, 105.03349304199219, 105.06987762451172, 107.04914093017578, 107.08553314208984, 109.02841186523438, 109.06478881835938, 111.04405975341797, 113.05970764160156, 119.04914093017578, 121.06478881835938, 123.04405975341797, 123.08043670654297, 125.05970764160156, 125.0960922241211, 127.07536315917969, 133.06478881835938, 135.0804443359375, 137.05970764160156, 151.0753631591797, 153.09100341796875 ]
[ 0.04918831214308739, 0.03360389545559883, 0.03551136329770088, 0.022930195555090904, 0.018912337720394135, 0.0046266233548521996, 0.053612012416124344, 0.011120130307972431, 0.08965097367763519, 0.047483764588832855, 0.04577922075986862, 0.00044642857392318547, 0.007426947820931673, 0.0018668831326067448, 0.03425324708223343, 0.11883116513490677, 0.0032873377203941345, 0.08827110379934311, 0.010633116587996483, 0.008644480258226395, 0.0030032468494027853, 0.0109983766451478, 0.003977272659540176, 0.272483766078949, 0.029261363670229912, 0.2625811696052551, 0.001623376621864736, 0.06404221057891846, 0.0010957792401313782, 0.006980519276112318, 0.0009334415663033724, 0.0014204545877873898, 0.0006087662186473608, 0.030438311398029327, 0.1237012967467308, 0.053165584802627563, 1, 0.04553571343421936, 0.02666396088898182, 0.011120130307972431, 0.012540584430098534, 0.0022321429569274187, 0.045373376458883286, 0.014935065060853958, 0.04009740427136421, 0.0025568180717527866, 0.024472402408719063, 0.0028409091755747795, 0.016030844300985336, 0.0018262986559420824, 0.003855519462376833, 0.03648538887500763, 0.5112419128417969, 0.005641233641654253, 0.0012175324372947216, 0.010795454494655132, 0.005844155792146921, 0.013433441519737244, 0.004423701204359531, 0.07723214477300644, 0.013555195182561874, 0.05389610305428505, 0.18940746784210205 ]
10-20-40
cfm-predict 4
true
COC(=O)C=C1C=CCCC1
[M+H]+
null
230.055206
1
[ 60.055999755859375, 116.0009994506836, 143.01199340820312, 161.02200317382812, 171.0070037841797, 189.01699829101562, 230.05499267578125 ]
[ 0.13699999451637268, 0.0989999994635582, 0.0430000014603138, 0.2840000092983246, 1, 0.1979999989271164, 0.014999999664723873 ]
60% (nominal)
LC-ESI-ITFT
false
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
[M+H]+
null
289.108154
-1
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10-20-40
cfm-predict 4
true
COc1cc(CC(C)=O)c2c(=O)cc(CCCO)oc2c1
[M-H]-
Chromones
434.18338
-1
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10-20-40
cfm-predict 4
true
COc1ccc(Cc2cn(Cc3ccc(OC)cc3)c(Nc3[nH]c(=O)n(C)c3O)n2)cc1
[M-H]-
Imidazole alkaloids
445.121002
1
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null
QQQ
false
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1
[M+H]+
null
558.27002
1
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null
null
false
COC(=O)CC1C2(C)C3=C(C)C(c4ccoc4)CC3OC2C(OC(C)=O)C2C(C)(C(=O)OC)C=CC(=O)C21C
[M+H4N]+
Limonoids
191.179413
1
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65HCD
ESI-QFT
false
C=C1CC=C(C)CCC2C1CC2(C)C
[M+H]+
Caryophyllane sesquiterpenoids
401.092987
-1
[ 102.8145751953125, 103.78225708007812, 108.27438354492188, 112.78538513183594, 116.56402587890625, 122.5818862915039, 123.16912841796875, 128.0355224609375, 130.79966735839844, 131.2711181640625, 134.66612243652344, 134.71295166015625, 134.74951171875, 134.75869750976562, 134.79527282714844, 134.8081817626953, 134.82420349121094, 134.84056091308594, 137.3685302734375, 146.0459747314453, 154.84364318847656, 157.46566772460938, 160.4798583984375, 168.02752685546875, 171.04209899902344, 176.43136596679688, 185.05955505371094, 189.0517120361328, 192.3604736328125, 199.1302032470703, 201.2232208251953, 201.28392028808594, 201.30226135253906, 201.3673095703125, 201.39389038085938, 201.4237823486328, 201.45094299316406, 201.48013305664062, 201.75682067871094, 211.03321838378906, 214.01280212402344, 238.33786010742188, 238.7080535888672, 259.712890625, 271.2610778808594, 273.6083679199219, 279.69769287109375, 283.86187744140625, 315.0797119140625, 332.75701904296875, 332.8938293457031, 334.4628601074219, 338.4890441894531, 339.2190246582031, 340.0758056640625, 340.7515563964844, 340.8065185546875, 340.90692138671875, 341.8266906738281, 348.9407043457031, 354.2987365722656, 358.0869140625, 383.0823974609375, 384.0685729980469, 392.40234375, 410.9014892578125 ]
[ 0.010630464181303978, 0.01122089009732008, 0.01321623008698225, 0.012045231647789478, 0.012348555959761143, 0.010796044021844864, 0.010664351284503937, 0.15181642770767212, 0.010835482738912106, 0.013219695538282394, 0.014856012538075447, 0.031670860946178436, 0.01040310226380825, 0.023346278816461563, 0.017430495470762253, 0.017963958904147148, 0.018778257071971893, 0.01287150103598833, 0.015114990063011646, 0.3537069857120514, 0.011099648661911488, 0.01829412952065468, 0.011194673366844654, 0.03468113765120506, 0.02404290996491909, 0.009979424998164177, 0.011525612324476242, 0.7343494296073914, 0.021677305921912193, 0.02825147844851017, 0.03118620254099369, 0.021402116864919662, 0.02536068670451641, 0.01708017848432064, 0.02034894935786724, 0.018282392993569374, 0.018422041088342667, 0.016129478812217712, 0.01157950796186924, 0.06389953196048737, 0.012357518076896667, 0.01096370816230774, 0.011311942711472511, 0.02451282925903797, 0.03626452386379242, 0.01836315356194973, 0.012667844071984291, 0.03226598724722862, 0.03575868532061577, 0.018373385071754456, 0.017550265416502953, 0.012784648686647415, 0.011429447680711746, 0.028417296707630157, 0.11827917397022247, 0.01638994924724102, 0.06767396628856659, 0.015240328386425972, 0.012535925954580307, 0.012717769481241703, 0.03845452144742012, 1, 0.15033042430877686, 0.04762064293026924, 0.012960346415638924, 0.0154421953484416 ]
null
Orbitrap
false
NC(=O)NC(CCC(=O)O)C(=O)O
[2M+Na-H2]-
Aminoacids
362.134705
1
[ 135.04299926757812, 135.08200073242188, 246.08700561523438, 246.11399841308594, 246.1320037841797, 246.1719970703125 ]
[ 0.8040000200271606, 0.019999999552965164, 1, 0.02199999988079071, 0.04699999839067459, 0.014999999664723873 ]
10 ev
LC-ESI-QTOF
false
COc1ccc(C(=O)Nc2ccn(C3CC(O)C(CO)O3)c(=O)n2)cc1
[M+H]+
Pyrimidine nucleos(t)ides
414.248993
1
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0.06801269948482513, 0.03906131163239479, 0.006246610078960657, 0.004457669798284769, 0.00461805984377861, 0.010439700447022915, 0.0031430700328201056, 0.011779069900512695, 0.002509390003979206, 0.003788769943639636, 0.004428689833730459, 0.10460928827524185, 0.01816318929195404, 0.020375069230794907, 0.03998161107301712, 0.01060436014086008, 0.20268960297107697, 0.005059970077127218, 0.039281100034713745, 0.016435040161013603, 0.0767083689570427, 0.008649149909615517, 0.005950809922069311, 0.013094030320644379, 0.0031333600636571646, 0.02982030063867569, 0.01121298037469387, 0.0024239299818873405, 0.010805180296301842, 0.003865669947117567, 0.003404269926249981, 0.02925550937652588, 0.00559221999719739, 0.01706467941403389, 0.0954708531498909, 0.0033330400474369526, 0.013218129985034466, 0.013896030373871326, 0.03195223957300186, 0.0077784000895917416, 0.005278760101646185, 0.21247227489948273, 0.036718759685754776, 0.002989359898492694, 0.006926630157977343, 0.11655139178037643, 0.02009744942188263, 0.02690093033015728, 0.02829721011221409, 0.013005459681153297, 0.0028670800384134054, 0.035819098353385925, 0.007798410020768642, 0.003310719970613718, 0.03767938166856766, 0.0028289901092648506, 0.03192847967147827, 0.044486600905656815, 0.0026111199986189604, 0.08368503302335739, 0.00879445020109415, 0.015491129830479622, 0.007204489782452583, 0.27813437581062317, 0.009078719653189182, 0.056691888719797134, 0.0033239300828427076, 0.029070019721984863, 0.0058886101469397545, 0.2465514838695526, 0.06663999706506729, 0.25443053245544434, 0.04725521057844162, 0.0038367100059986115, 0.00502141984179616, 0.004322569817304611, 0.0048379600048065186, 0.00935257039964199, 0.01445764023810625, 0.02047836035490036, 0.07635506242513657, 0.02934177964925766, 0.011738570407032967, 0.014830449596047401, 0.007830030284821987, 0.008723549544811249, 0.16844066977500916, 0.03325781971216202, 0.005353940185159445, 0.0033296600449830294, 0.0023574999067932367, 0.007000159937888384, 0.004267539829015732, 0.03704443946480751, 0.0028755399398505688, 0.0025202699471265078, 0.01345716044306755, 0.003112379927188158, 0.05665180832147598, 0.004513999912887812, 0.00838301982730627, 0.012411120347678661, 0.02286818064749241, 0.0026267298962920904, 0.3120155930519104, 0.062203869223594666, 0.07449305802583694, 0.00316454004496336, 0.011332400143146515, 0.16813768446445465, 0.036316871643066406, 0.01718251034617424, 0.002868819981813431, 0.04499258100986481, 0.0060454001650214195, 0.014203430153429508, 0.002985859988257289, 0.002405209932476282, 0.00286749005317688, 0.05685393884778023, 0.012112160213291645, 0.013289670459926128, 0.926147997379303, 0.00362503994256258, 0.1945951282978058, 0.023930899798870087, 0.00562682980671525, 0.007115370128303766, 0.006275199819356203, 0.006553700193762779, 0.003280840115621686, 0.004863679874688387, 0.006152879912406206, 0.01687137968838215, 0.0023521899711340666, 0.004232789855450392, 0.017629750072956085, 0.007062000222504139, 0.002620160114020109, 0.004197029862552881, 0.003362300107255578, 0.006758459843695164, 0.006161599885672331, 0.014542030170559883, 0.0026961800176650286, 0.008335850201547146, 0.009438090026378632, 0.0028433098923414946, 0.005167779978364706, 0.02624437026679516, 0.0066081201657652855, 0.004070010036230087, 0.005159259773790836, 0.010922449640929699, 0.0034420399460941553, 0.004217300098389387, 0.0024529399815946817, 0.010440629906952381, 0.0131129901856184, 0.004790199920535088, 0.0042709000408649445, 0.005166059825569391, 0.030862070620059967, 0.0044089797884225845, 0.008165000006556511, 0.011791099794209003, 0.015031060203909874, 0.0029274700209498405, 0.02300151064991951, 0.004272149875760078, 0.009358899667859077, 0.3058128356933594, 0.006168989930301905, 0.005789250135421753, 0.1260841339826584, 0.08022744953632355, 0.06495427340269089, 0.032161369919776917, 0.0037186199333518744, 0.026680180802941322, 0.033656369894742966, 0.0411035493016243, 0.174838125705719, 0.019818469882011414, 0.4303320646286011, 0.006963709834963083, 0.006688320077955723, 0.03208222985267639, 0.04868602007627487, 0.021551119163632393, 0.054428581148386, 0.005071899853646755 ]
null
ESI-QFT
false
COC1OC(O)C2(CCC3(O2)C(C)CC2OC(=O)C4(C)CCCC3(C)C24)C1O
[M+H4N]+
Labdane diterpenoids
246.169983
1
[ 57.0330810546875, 57.069549560546875, 60.08045959472656, 85.02802276611328, 86.03153228759766, 144.10202026367188 ]
[ 0.026440270245075226, 0.06746502220630646, 0.059464581310749054, 1, 0.03640706092119217, 0.013718049973249435 ]
30
LC-ESI-QTOF
false
CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C
[M+H]+
Fatty acyl carnitines
287.0914
1
[ 65.03900146484375, 79.02200317382812, 107.04900360107422, 108.0530014038086, 111.04399871826172, 119.04900360107422, 121.02899932861328, 122.03199768066406, 133.0279998779297, 139.03900146484375, 147.04400634765625, 150.031005859375, 151.03900146484375, 161.0229949951172, 167.03399658203125, 178.0260009765625, 181.06500244140625, 193.0500030517578, 194.05299377441406, 199.0760040283203, 202.50399780273438, 209.05999755859375, 227.07000732421875, 245.08099365234375, 255.06500244140625, 269.08099365234375 ]
[ 0.009999999776482582, 0.07999999821186066, 0.19300000369548798, 0.013000000268220901, 0.013000000268220901, 0.010999999940395355, 1, 0.07000000029802322, 0.028999999165534973, 0.04699999839067459, 0.05000000074505806, 0.010999999940395355, 0.02800000086426735, 0.02500000037252903, 0.010999999940395355, 0.057999998331069946, 0.01600000075995922, 0.11800000071525574, 0.012000000104308128, 0.014999999664723873, 0.010999999940395355, 0.01899999938905239, 0.012000000104308128, 0.024000000208616257, 0.014000000432133675, 0.010999999940395355 ]
45HCD
ESI-QFT
false
COc1c(C=CC(=O)c2ccc(O)cc2)ccc(O)c1O
[M+H]+
Chalcones
139.039993
1
[ 93.04399871826172, 100.99099731445312, 120.92400360107422, 121.02799987792969, 121.03900146484375, 138.93499755859375, 139.0500030517578, 139.0540008544922, 139.0749969482422, 145.01699829101562 ]
[ 0.2680000066757202, 0.42800000309944153, 0.08399999886751175, 0.421999990940094, 0.46799999475479126, 0.7400000095367432, 0.05299999937415123, 1, 0.09399999678134918, 0.10599999874830246 ]
null
Orbitrap
false
O=C(O)c1ccccc1O
[M+H]+
Simple phenolic acids
327.206696
1
[ 41.03858184814453, 42.03382873535156, 44.04948043823242, 52.01818084716797, 55.054229736328125, 57.069881439208984, 59.08552932739258, 66.03382873535156, 67.05422973632812, 69.06987762451172, 77.03858184814453, 78.03382873535156, 79.05422973632812, 80.04947662353516, 81.06987762451172, 83.08553314208984, 91.05422973632812, 92.04947662353516, 93.06987762451172, 94.06513214111328, 95.08553314208984, 96.08078002929688, 97.10118103027344, 106.06513214111328, 108.08078002929688, 110.09642791748047, 120.08078002929688, 122.09642791748047, 124.1120834350586, 126.12773132324219, 128.1433868408203, 148.039306640625, 172.07568359375, 174.09133911132812, 176.10699462890625, 178.1226348876953, 190.1226348876953, 200.0706024169922, 202.0862579345703, 204.10191345214844, 206.1175537109375, 208.13320922851562, 210.14886474609375, 239.11788940429688, 241.133544921875, 243.14918518066406, 247.14410400390625, 247.1804962158203, 251.11788940429688, 253.133544921875, 254.15394592285156, 255.14918518066406, 256.1332092285156, 256.1695861816406, 258.18524169921875, 266.1539306640625, 267.11279296875, 269.1284484863281, 270.18524169921875, 271.14410400390625, 272.2008972167969, 273.1597595214844, 275.1754150390625, 277.169921875, 277.1910400390625, 278.1539306640625, 279.1492004394531, 279.1855773925781, 281.1648254394531, 281.20123291015625, 282.14886474609375, 282.18524169921875, 283.14410400390625, 283.18048095703125, 284.1645202636719, 285.1597595214844, 286.1801452636719, 287.1754150390625, 293.1648254394531, 295.18048095703125, 296.1645202636719, 297.1597595214844, 297.1961364746094, 298.1801452636719, 299.1754150390625, 299.2117919921875, 300.19580078125, 301.1910400390625, 307.18048095703125, 309.1597595214844, 309.1961364746094, 311.1754150390625, 323.1754150390625, 325.1910400390625, 327.2066955566406 ]
[ 0.0026366033125668764, 0.2567051649093628, 0.0656423345208168, 0.002772979438304901, 0.008409855887293816, 0.09664514660835266, 0.01631966605782509, 0.014455859549343586, 0.005000454373657703, 0.0034548596013337374, 0.034094009548425674, 0.0949631780385971, 0.06468769907951355, 0.07450677454471588, 0.20224565267562866, 0.018910810351371765, 0.07896172255277634, 0.03263933211565018, 0.1837894320487976, 0.06027820706367493, 0.1600145399570465, 0.007273388560861349, 0.001454677665606141, 0.0915992334485054, 0.05095917731523514, 0.0018638058099895716, 0.07241567224264145, 0.27093371748924255, 0.07164287567138672, 0.0033184834755957127, 0.00877352524548769, 0.04009455442428589, 0.019638149067759514, 0.08978088945150375, 0.07677970826625824, 0.14228565990924835, 0.015183198265731335, 0.0050459131598472595, 0.02032002992928028, 0.005227747838944197, 0.011091917753219604, 0.011773797683417797, 0.0024547686334699392, 0.12187471240758896, 0.06455132365226746, 0.24443131685256958, 0.015274115838110447, 0.018001636490225792, 0.030139103531837463, 0.03727611526846886, 0.07514319568872452, 0.01713792234659195, 0.020820073783397675, 0.038412582129240036, 0.06568779051303864, 0.019001727923750877, 0.057096101343631744, 0.13337576389312744, 0.036457858979701996, 0.19342666864395142, 0.012364760041236877, 0.08091644942760468, 0.028957178816199303, 0.03468497097492218, 0.09023547917604446, 0.007591599132865667, 0.011364669539034367, 0.17815256118774414, 0.13669423758983612, 0.44699516892433167, 0.006864260416477919, 0.00877352524548769, 0.06109646335244179, 0.32812073826789856, 0.004954996053129435, 0.09796345233917236, 0.003727611619979143, 0.031411945819854736, 0.021547412499785423, 0.11169197410345078, 0.01072824839502573, 0.17274297773838043, 0.9263114929199219, 0.010000908747315407, 0.1372397541999817, 0.5539594292640686, 0.05777797847986221, 0.05991453677415848, 0.023683970794081688, 0.06773342937231064, 0.0993272140622139, 0.27502501010894775, 0.030502773821353912, 0.40876442193984985, 1 ]
10-20-40
cfm-predict 4
true
CC1CCC2C1=CN=CC21C2N=CC(C=O)(C3CCC(C)C32)C1O
[M+H]+
Terpenoid alkaloids
417.131012
1
[ 55.018001556396484, 55.05500030517578, 57.034000396728516, 57.06999969482422, 59.04899978637695, 60.04499816894531, 61.01100158691406, 62.01900100708008, 63.99800109863281, 67.05400085449219, 69.03399658203125, 69.06999969482422, 70.06500244140625, 71.04900360107422, 71.08599853515625, 73.02899932861328, 73.0469970703125, 73.06500244140625, 74.0459976196289, 74.05000305175781, 75.04399871826172, 77.00599670410156, 79.02100372314453, 79.05400085449219, 81, 81.01699829101562, 81.03399658203125, 81.06999969482422, 83.04900360107422, 83.08599853515625, 85.02899932861328, 85.06500244140625, 85.10099792480469, 86.05999755859375, 86.09600067138672, 87.04399871826172, 89.05999755859375, 90.06300354003906, 91.05400085449219, 91.05699920654297, 92.05699920654297, 92.06099700927734, 92.98300170898438, 93.03700256347656, 93.05400085449219, 93.06999969482422, 95.04900360107422, 95.08599853515625, 97.02899932861328, 97.06500244140625, 97.10099792480469, 99.04399871826172, 99.08100128173828, 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35HCD
ESI-QFT
false
CC1CC(O)C23COC2(CO)CC(O)CC3C12CC(c1ccoc1)OC2=O
[M+K]+
Colensane and Clerodane diterpenoids
1,047.537109
1
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10-20-40
cfm-predict 4
true
CC1OC(OC2C(C)OC(OC3C(CO)OC(OC4CCC5(C)C(=CCC6C5CCC5(C)C6CC6OC7(CCC(CO)CO7)C(C)C65O)C4)C(OC4OC(C)C(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O
[M+H]+
Spirostane steroids
221.08194
-1
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10-20-40
cfm-predict 4
true
COc1c(C)c(C)cc2c1OC(C)OC2=O
[M-H]-
null
501.173248
1
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35HCD
ESI-QFT
false
CC1=CCCC(C)CCOC2OC(COC3OCC(O)C(O)C3OC1=O)C(O)C(O)C2O
[M+K]+
null
457.369995
1
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10
QTOF
false
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C
[M+H]+
Ursane and Taraxastane triterpenoids
389.162598
1
[ 164.06199645996094, 165.07000732421875, 166.0780029296875, 193.0760040283203, 199.031005859375, 201.04600524902344, 353.1130065917969 ]
[ 0.017000000923871994, 1, 0.765999972820282, 0.010999999940395355, 0.02199999988079071, 0.02800000086426735, 0.01600000075995922 ]
90 % (nominal)
LC-ESI-ITFT
false
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
[M+H]+
null
1,456.027588
-1
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10-20-40
cfm-predict 4
true
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC
[M-H]-
Glycerophosphoglycerophosphoglycerols
379.212616
-1
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10-20-40
cfm-predict 4
true
C=C(C(C)=O)C(C)COC1OC2(C)OC(C(C)C(=C)C(C)=O)OCC2C1C
[M-H]-
null
316.211823
1
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0.001863779965788126, 0.002009300049394369, 0.0023584000300616026 ]
45HCD
ESI-QFT
false
CCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C
[M+H4N]+
Bisabolane sesquiterpenoids
623.161743
-1
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10-20-40
cfm-predict 4
true
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O
[M-H]-
Flavones
163.074997
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null
ESI-QFT
false
CC=Cc1ccc2c(c1)OCO2
[M+H]+
Cinnamic acids and derivatives
1,361.747437
-1
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10-20-40
cfm-predict 4
true
CCC(C)C(=O)OC(C)C1(O)CCC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(OC)C(OC7CC(OC)C(OC8CC(OC)C(OC9CC(OC)C(OC%10OC(CO)C(O)C(O)C%10O)C(C)O9)C(C)O8)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CC(OC(C)=O)C12C
[M-H]-
Pregnane steroids
543.128601
1
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10-20-40
cfm-predict 4
true
O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc4c(c3O)C(=O)CC(c3ccc(O)cc3)O4)c(O)c21
[M+H]+
Flavanones
597.160278
1
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10-20-40
cfm-predict 4
true
O=C1C=CC(O)(C=CC(=O)OCC2OC(Oc3ccc(OC(=O)C=CC4(O)C=CC(=O)C=C4)cc3)C(O)C(O)C2O)C=C1
[M+H]+
null
495.237732
1
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10-20-40
cfm-predict 4
true
CC(C)=CCc1c(O)c2c(c3oc(-c4cc(O)cc(O)c4)cc13)C=CC(C)(CCC(O)C(C)(C)O)O2
[M+H]+
2-arylbenzofurans
467.290436
1
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10 eV
LC-ESI-QTOF
false
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21
[M+H]+
Isoquinoline alkaloids
439.358154
-1
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10-20-40
cfm-predict 4
true
C=C(C)C1CCC2(CO)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12
[M-H]-
Lupane triterpenoids
186.940018
-1
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10-20-40
cfm-predict 4
true
O=C1CC=C(Br)C2OC12
[M-H]-
null
877.729065
-1
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10-20-40
cfm-predict 4
true
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
[M-H]-
Triacylglycerols
447.347992
-1
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10-20-40
cfm-predict 4
true
CCC(=O)C(C)=CC(C)C(O)C(C)=CC(C)C(O)C(C)=CC(C)C(O)C(C)=CC(C)CC
[M-H]-
Open-chain polyketides
575.286194
-1
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10-20-40
cfm-predict 4
true
COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(c5ccc(=O)oc5)C(O)CC43O)C2)C1O
[M-H]-
Bufadienolides
447.130005
1
[ 187.85000610351562, 385.13299560546875, 421.15899658203125, 423.15301513671875, 449.22900390625, 449.2770080566406, 451.1940002441406, 451.2300109863281, 453.197998046875, 453.2590026855469, 454.1960144042969, 454.2170104980469, 455.1759948730469, 455.21099853515625, 455.2300109863281, 455.260009765625 ]
[ 0.00800000037997961, 0.007000000216066837, 0.15399999916553497, 0.007000000216066837, 0.03200000151991844, 0.023000000044703484, 0.01899999938905239, 0.01899999938905239, 1, 0.02800000086426735, 0.1420000046491623, 0.07599999755620956, 0.004999999888241291, 0.010999999940395355, 0.006000000052154064, 0.00800000037997961 ]
10
QTOF
false
OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O
[M+H]+
Pterocarpan
489.115997
1
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null
ESI-QFT
false
COc1ccc(CCC(=O)c2c(O)cc(O)cc2OC2OC(CO)C(O)C(O)C2O)cc1
[M+K]+
Chalcones
489.270752
1
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10-20-40
cfm-predict 4
true
CC(C)C(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)O
[M+H]+
Tripeptides
441.372711
1
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10-20-40
cfm-predict 4
true
C=C(C)C1CCC2(C)C(CCC3C4=CC(C)(C)CCC4(C)CCC32C)C1(C)CCC(=O)O
[M+H]+
Lanostane, Tirucallane and Euphane triterpenoids
735.650818
-1
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10-20-40
cfm-predict 4
true
CCC(C)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
[M-H]-
Triacylglycerols
397.134064
1
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10-20-40
cfm-predict 4
true
COC(=O)CC(CC(=O)OC)(OC1OC(CO)C(O)C(O)C1O)C(=O)OC
[M+H]+
null
825.409607
1
[ 705.3619995117188, 765.3880004882812, 807.39599609375, 822.8569946289062, 825.4080200195312 ]
[ 0.012000000104308128, 0.08299999684095383, 0.05700000002980232, 0.013000000268220901, 1 ]
35 eV
LC-ESI-QTOF
false
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1
[M+H]+
Aspidosperma type
428.236603
1
[ 125.1073989868164, 172.11990356445312, 187.1439971923828, 212.0529022216797, 229.1909942626953, 254.09959411621094, 428.23651123046875 ]
[ 0.006006006151437759, 0.005005004815757275, 0.4214214086532593, 0.08408408612012863, 1, 0.030030030757188797, 0.4034034013748169 ]
30% (nominal)
LC-ESI-ITFT
false
CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21
[M+H]+
null
321.134369
-1
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[ 0.009974021464586258, 0.31856560707092285, 0.09834849089384079, 0.01609760709106922, 0.0005102987634018064, 0.0007422527414746583, 0.001206160755828023, 0.022267581894993782, 0.013406939804553986, 1, 0.0004639079561457038, 0.0037112636491656303, 0.025468546897172928, 0.01837075501680374, 0.008118389174342155, 0.09593616425991058, 0.022128410637378693, 0.05135460942983627, 0.008350343443453312, 0.00009278159268433228, 0.0031081833876669407, 0.019066616892814636, 0.00176285021007061, 0.00352570042014122, 0.00510298740118742, 0.00032473556348122656, 0.024262385442852974, 0.017303766682744026, 0.03780850023031235, 0.004082390107214451, 0.011829652823507786, 0.003293746616691351, 0.010484320111572742, 0.009417331777513027, 0.00018556318536866456, 0.011226573027670383, 0.03372610732913017, 0.013453330844640732, 0.0321488231420517, 0.0010205975268036127, 0.03882909566164017, 0.008303952403366566, 0.00027834478532895446, 0.04068472981452942, 0.06828725337982178, 0.000881425105035305, 0.04606606066226959, 0.025282984599471092, 0.011829652823507786, 0.007608090527355671, 0.011272963136434555, 0.014520319178700447, 0.002412321511656046, 0.004360734950751066, 0.00686583761125803, 0.011644089594483376, 0.038457971066236496, 0.006216366775333881, 0.003293746616691351, 0.0036648728419095278, 0.012293561361730099, 0.004360734950751066, 0.0010205975268036127, 0.0023659307043999434, 0.001438114675693214, 0.002319539897143841, 0.06132863089442253, 0.008350343443453312, 0.15749675035476685, 0.09491556882858276, 0.02996845357120037, 0.00352570042014122, 0.023612914606928825, 0.00723696406930685, 0.0014845054829493165, 0.005706068128347397, 0.0648079439997673, 0.018417146056890488, 0.016561513766646385, 0.0025051028933376074, 0.006541102193295956, 0.028112823143601418, 0.013082204386591911, 0.008211171254515648, 0.004824643023312092, 0.015030617825686932, 0.008396734483540058, 0.013128595426678658, 0.018741881474852562, 0.018092410638928413, 0.013267767615616322, 0.008535906672477722, 0.043885692954063416, 0.022638708353042603, 0.08730747550725937, 0.03511783108115196, 0.018417146056890488, 0.017164595425128937, 0.07733345776796341, 0.0176285021007061, 0.028530338779091835, 0.005010205786675215, 0.05362775921821594, 0.18431062996387482, 0.009881239384412766, 0.09616812318563461, 0.0026906661223620176, 0.3416682183742523, 0.01271107792854309, 0.01002041157335043, 0.07352941483259201, 0.00881425105035305, 0.01428836490958929, 0.029875673353672028, 0.10502876341342926, 0.0680089071393013, 0.12929114699363708, 0.20755241811275482, 0.017953237518668175, 0.030154017731547356, 0.005195769015699625, 0.07056040316820145, 0.15021339058876038, 0.00176285021007061, 0.10841529071331024, 0.05432362109422684, 0.13996103405952454, 0.5390146374702454 ]
10-20-40
cfm-predict 4
true
C=C1C(=O)OC2C=C(C)C3C(OC(C)=O)CC(C)(O)C3C(O)C12
[M-H]-
Guaiane sesquiterpenoids