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
593.150085
1
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10-20-40
cfm-predict 4
true
O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O
[M+H]+
Flavones
411.363251
-1
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10-20-40
cfm-predict 4
true
C=C(CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C
[M-H]-
Cholestane steroids
363.216614
1
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10-20-40
cfm-predict 4
true
CC(=O)OC1CCC2(C)C(CCC3(C)C(=O)C4(C)OC(=O)CC342)C1(C)C
[M+H]+
null
547.159973
1
[ 152.31100463867188, 163.9709930419922, 301.06500244140625, 327.0169982910156, 473.07598876953125, 545.302001953125 ]
[ 0.08399999886751175, 0.10700000077486038, 0.26100000739097595, 0.45899999141693115, 0.05999999865889549, 1 ]
null
Orbitrap
false
OCC1OC(OCC2OC(OC3OC=CC4C(O)C5OC5(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O
[M+Na]+
Iridoids monoterpenoids
963.838623
-1
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10-20-40
cfm-predict 4
true
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
[M-H]-
Triacylglycerols
456.097992
1
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null
qTof
false
CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl
[M+H]+
null
345.096893
1
[ 137.02200317382812, 147.04200744628906, 189.05599975585938, 227.06300354003906, 241.0500030517578, 245.04200744628906, 254.04400634765625, 255.06300354003906, 259.05499267578125, 269.0469970703125, 283.0580139160156, 299.0559997558594, 315.052001953125 ]
[ 0.890999972820282, 0.45500001311302185, 0.4359999895095825, 0.4000000059604645, 0.7450000047683716, 0.5090000033378601, 0.4359999895095825, 0.7820000052452087, 0.4180000126361847, 1, 0.5640000104904175, 0.4909999966621399, 0.4000000059604645 ]
40 ev
LC-ESI-QTOF
false
COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)cc(OC)c1OC
[M+H]+
Flavonols
377.19696
-1
[ 29.0032901763916, 41.00328826904297, 43.01893997192383, 55.01893997192383, 57.03459167480469, 59.013851165771484, 59.05023956298828, 67.0189437866211, 73.02950286865234, 75.04515075683594, 81.03459167480469, 83.05023956298828, 87.04515075683594, 89.06079864501953, 97.02950286865234, 99.04515075683594, 109.02950286865234, 111.04515075683594, 113.02442169189453, 113.06079864501953, 115.07644653320312, 117.05571746826172, 125.06079864501953, 129.05572509765625, 129.09210205078125, 131.0713653564453, 141.05572509765625, 143.0713653564453, 145.08702087402344, 153.05572509765625, 155.0713653564453, 157.08702087402344, 177.05572509765625, 181.08702087402344, 233.11831665039062, 235.0975799560547, 235.13397216796875, 237.1496124267578, 245.11831665039062, 247.0975799560547, 247.13397216796875, 249.1132354736328, 249.1496124267578, 251.12887573242188, 253.14453125, 257.1183166503906, 259.13397216796875, 259.17034912109375, 261.11322021484375, 261.1496276855469, 263.1288757324219, 263.165283203125, 265.14453125, 265.180908203125, 267.1601867675781, 275.1288757324219, 277.14453125, 279.1601867675781, 281.17584228515625, 285.1496276855469, 287.1288757324219, 289.14453125, 291.1601867675781, 293.17584228515625, 301.14453125, 301.180908203125, 303.1601867675781, 305.17584228515625, 315.1601867675781, 317.1394348144531, 317.17584228515625, 319.15509033203125, 319.19146728515625, 321.1707458496094, 323.1864013671875, 327.1601867675781, 329.1394348144531, 331.15509033203125, 333.1707458496094, 333.2071228027344, 335.1864013671875, 343.15509033203125, 345.1707458496094, 347.1864013671875, 349.2020568847656, 357.1707458496094, 359.1500244140625, 359.1864013671875, 361.1656494140625, 373.1656494140625, 375.1813049316406, 377.19696044921875 ]
[ 0.0030505326576530933, 0.45262831449508667, 0.12944869697093964, 0.40567663311958313, 0.05000220984220505, 0.1604403406381607, 0.004863168112933636, 0.010920022614300251, 0.16464035212993622, 0.008753702975809574, 0.0096821254119277, 0.022414784878492355, 0.010920022614300251, 0.0061894869431853294, 0.023564260452985764, 0.01374950259923935, 0.0008842123788781464, 0.11667182296514511, 0.008223175071179867, 0.039524294435977936, 0.007648437283933163, 0.008576859720051289, 0.025642158463597298, 0.035677969455718994, 0.008974756114184856, 0.00424421951174736, 0.018391618505120277, 0.01724214106798172, 0.013307396322488785, 0.00954949390143156, 0.012290552258491516, 0.010035810992121696, 0.014633715152740479, 0.019806357100605965, 0.019938988611102104, 0.01985056884586811, 0.02272425778210163, 0.0069410670548677444, 0.08121490478515625, 0.010787391103804111, 0.11627393215894699, 0.08377912640571594, 0.017507405951619148, 0.1756487935781479, 0.039656925946474075, 0.0007073699380271137, 0.014368451200425625, 0.0008400017395615578, 0.0024757946375757456, 0.04721694067120552, 0.05667801573872566, 0.020336885005235672, 0.010964233428239822, 0.006056854967027903, 0.007604226469993591, 0.018082143738865852, 0.051638003438711166, 0.038772713392972946, 0.011185286566615105, 0.033290594816207886, 0.015341085381805897, 0.09186966717243195, 0.07980016618967056, 0.0044652726501226425, 0.2380741834640503, 0.0025200052186846733, 0.6819930076599121, 0.060878023505210876, 0.011892656795680523, 0.04226535186171532, 0.08006542921066284, 0.22193731367588043, 0.015650559216737747, 0.06609487533569336, 0.026659004390239716, 0.006852645892649889, 0.027056898921728134, 0.011273708194494247, 0.12887395918369293, 0.011760024353861809, 0.014324240386486053, 0.06198328733444214, 1, 0.23210574686527252, 0.02909058704972267, 0.007117909844964743, 0.10318758338689804, 0.09279809147119522, 0.07312436401844025, 0.08346965163946152, 0.2839205861091614, 0.804810106754303 ]
10-20-40
cfm-predict 4
true
COC1CC2(CCC3(O2)C(C)CC2OC(=O)C4(C)C(=O)CCC3(C)C24)CO1
[M-H]-
null
633.399719
1
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10-20-40
cfm-predict 4
true
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C
[M+H]+
Ursane and Taraxastane triterpenoids
1,074.041016
1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C
[M+H]+
Triacylglycerols
581.477539
1
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0.020423559471964836, 0.02376461774110794, 0.013903109356760979, 0.1608557403087616, 0.2395322471857071, 0.13908497989177704, 0.04273319989442825, 0.02613569051027298, 0.020800776779651642, 0.031362827867269516, 0.08309532701969147, 0.28140324354171753, 0.0152503103017807, 0.0943579226732254, 0.04558926448225975, 0.040416017174720764, 0.13897719979286194, 0.004041601438075304, 0.0015627526445314288, 0.02317184954881668, 0.03147060424089432, 0.357924222946167, 0.08886134624481201, 0.02015412040054798, 0.02678234688937664, 0.020423559471964836, 0.04090100899338722, 0.021447433158755302, 0.016112517565488815, 0.0036643852945417166, 0.028991755098104477, 0.08476585894823074, 0.07840707153081894, 0.037991054356098175, 0.018052486702799797, 0.0243034977465868, 0.03912270441651344, 0.017351942136883736, 0.0641806349158287, 0.025165705010294914, 0.00641267467290163, 0.07188662141561508, 0.005604354199022055, 0.01374144572764635, 0.02371072955429554, 0.013795332983136177, 0.05286414921283722, 0.07452712953090668, 0.08067036420106888, 0.01282534934580326, 0.05043918639421463, 0.04731368273496628, 0.0701083168387413, 0.018537478521466255, 0.18472813069820404, 0.006520450580865145, 0.25208815932273865, 0.10556663572788239, 0.028452875092625618, 0.06019292026758194, 0.0366438552737236, 0.13811500370502472, 0.1825726181268692, 0.11284151673316956, 0.05981570482254028, 0.0052271378226578236, 0.00010777603893075138, 0.03459610790014267, 0.1487848311662674, 0.031847819685935974, 0.02559681050479412, 0.0850352942943573, 0.025219593197107315, 0.03545831888914108, 0.03427278250455856, 0.12890014052391052, 0.005550466012209654, 0.02802177146077156, 0.009592067450284958, 0.037991054356098175, 0.01304090116173029, 0.02252519316971302, 0.02559681050479412, 0.028237322345376015, 0.03475777432322502, 0.017890822142362595, 0.029368970543146133, 0.03464999794960022, 0.00458048190921545, 0.07355714589357376, 0.05307970196008682, 0.004634369630366564, 0.030285067856311798, 0.01395699754357338, 0.02182464860379696, 0.15913131833076477, 0.030069515109062195, 0.09554345905780792, 0.023495176807045937, 0.04785256087779999, 0.008029314689338207, 0.0010777603602036834, 0.0010238724062219262, 0.10847658663988113, 0.0607856884598732, 0.09608233720064163, 0.05938459932804108, 0.0007005442748777568, 0.042948752641677856, 0.00021555207786150277, 0.05356469377875328, 0.300641268491745, 0.028883978724479675, 0.15067090094089508, 0.0334644615650177, 0.007328770589083433, 0.04316430538892746, 0.021662984043359756, 0.002586625050753355, 0.01767527125775814, 1, 0.01061594020575285, 0.0637495294213295, 0.007436546962708235, 0.05598965287208557, 0.09462736546993256, 0.005011586006730795, 0.05388801917433739, 0.8094519376754761, 0.08110146969556808, 0.3053834140300751 ]
10-20-40
cfm-predict 4
true
CCCCCCCC(O)C(O)CCCCC(O)C1CCC(CCCCCCCCCCCCC2=CC(C)OC2=O)O1
[M+H]+
Acetogenins
328.029999
-1
[ 111.00080108642578, 188.02740478515625, 215.01449584960938, 216.0220947265625, 247.98019409179688, 248.98800659179688 ]
[ 0.10806377232074738, 0.16366584599018097, 0.0763554498553276, 1, 0.09433455765247345, 0.5331102013587952 ]
null
Hybrid FT
false
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
[M-H]-
null
281.248993
-1
[ 71.25518798828125, 73.68975067138672, 73.69193267822266, 73.69770812988281, 73.70152282714844, 73.71327209472656, 75.62882995605469, 80.37001037597656, 94.88068389892578, 100.74982452392578, 100.767578125, 102.3108901977539, 120.63368225097656, 134.99334716796875, 165.79074096679688, 165.82350158691406, 165.8492431640625, 169.69093322753906, 176.72198486328125, 178.9721221923828, 184.72506713867188, 198.6681365966797, 242.21343994140625, 277.62261962890625, 286.9164733886719 ]
[ 0.36328062415122986, 0.28741493821144104, 0.303279846906662, 0.42541974782943726, 0.5136579275131226, 0.4579952657222748, 0.3031884431838989, 0.27224239706993103, 0.3021561801433563, 0.26815447211265564, 0.2966526448726654, 0.2923389673233032, 0.2830287218093872, 0.31418848037719727, 0.465767502784729, 1, 0.5664360523223877, 0.3942020833492279, 0.27793246507644653, 0.3142433166503906, 0.2852918207645416, 0.28595858812332153, 0.2761745750904083, 0.3152499198913574, 0.3005005717277527 ]
null
Orbitrap
false
CCCCCCCCC=CCCCCCCCC(=O)O
[M-H]-
Unsaturated fatty acids
249.112137
1
[ 29.0385799407959, 41.00218963623047, 41.03858184814453, 43.01784133911133, 44.997108459472656, 45.03348922729492, 55.01784133911133, 55.054229736328125, 57.03348922729492, 63.02293014526367, 65.03858184814453, 67.05422973632812, 71.04914093017578, 73.02841186523438, 75.0229263305664, 75.04405975341797, 77.03858184814453, 79.05422973632812, 81.06987762451172, 83.01275634765625, 83.08553314208984, 85.02841186523438, 85.10118103027344, 87.04405975341797, 89.03858184814453, 89.05970764160156, 91.05422973632812, 93.06987762451172, 95.08553314208984, 97.02841186523438, 97.10118103027344, 99.04405975341797, 101.02332305908203, 101.03858184814453, 103.03897094726562, 103.05422973632812, 105.06987762451172, 107.07026672363281, 107.08553314208984, 109.10118103027344, 113.02332305908203, 115.03897094726562, 115.05422973632812, 117.05461883544922, 117.06987762451172, 119.07026672363281, 119.08553314208984, 121.10118103027344, 125.02332305908203, 127.03897094726562, 127.05422973632812, 127.07536315917969, 129.0182342529297, 129.05462646484375, 129.06988525390625, 131.0338897705078, 131.04913330078125, 131.0855255126953, 133.04954528808594, 133.06478881835938, 135.0804443359375, 137.0233154296875, 137.09608459472656, 139.03897094726562, 139.1117401123047, 141.0182342529297, 143.0338897705078, 143.04913330078125, 145.04954528808594, 145.06478881835938, 147.065185546875, 147.0804443359375, 149.09608459472656, 151.03897094726562, 151.1117401123047, 153.05462646484375, 155.0338897705078, 157.04954528808594, 159.0440673828125, 161.05970764160156, 163.0753631591797, 165.0182342529297, 165.09100341796875, 167.0338897705078, 167.10665893554688, 169.04954528808594, 171.065185546875, 173.05970764160156, 175.0753631591797, 177.09100341796875, 179.10665893554688, 183.0804443359375, 187.0753631591797, 189.09100341796875, 191.0702667236328, 193.08592224121094, 195.1015625, 199.0753631591797, 201.09100341796875, 203.10665893554688, 205.08592224121094, 205.122314453125, 207.1015625, 213.09100341796875, 217.08592224121094, 219.1015625, 221.08084106445312, 221.11721801757812, 229.08592224121094, 231.1015625, 233.08084106445312, 247.09649658203125, 249.1121368408203 ]
[ 0.003639672417193651, 0.009634426794946194, 0.005620082374662161, 0.034041643142700195, 0.0005352459265850484, 0.004014344420284033, 0.011561312712728977, 0.0010169673478230834, 0.016699673607945442, 0.0010704918531700969, 0.05759246274828911, 0.027083445340394974, 0.00883155781775713, 0.006583525333553553, 0.0034255741629749537, 0.0002140983851859346, 0.11935984343290329, 0.12353476136922836, 0.030509019270539284, 0.008349836803972721, 0.0008028689189814031, 0.04843975976109505, 0.0035861479118466377, 0.008189262822270393, 0.033452872186899185, 0.008992131799459457, 1, 0.07793180644512177, 0.005566557869315147, 0.005727131385356188, 0.034683939069509506, 0.029599100351333618, 0.01027672179043293, 0.006904672831296921, 0.0010704918531700969, 0.006958197336643934, 0.6940534114837646, 0.002301557455211878, 0.11379329115152359, 0.004335492383688688, 0.005566557869315147, 0.020392870530486107, 0.19188566505908966, 0.0019804099574685097, 0.3944762647151947, 0.007065246347337961, 0.23309960961341858, 0.004656639881432056, 0.005834180861711502, 0.04410426691174507, 0.0067976233549416065, 0.007011721841990948, 0.0005887705483473837, 0.02178451046347618, 0.0284750834107399, 0.027886314317584038, 0.013167050667107105, 0.028903281316161156, 0.0019268854521214962, 0.01172188576310873, 0.04180270805954933, 0.011935984715819359, 0.0038002461660653353, 0.009848525747656822, 0.012203607708215714, 0.01375582069158554, 0.04105336219072342, 0.0013916394673287868, 0.030669592320919037, 0.005191885866224766, 0.00829631183296442, 0.021409837529063225, 0.012471230700612068, 0.010597869753837585, 0.002194508444517851, 0.024139592424035072, 0.009045656770467758, 0.04057164117693901, 0.0034255741629749537, 0.018733607605099678, 0.0032114756759256124, 0.00743991881608963, 0.02804688736796379, 0.02124926447868347, 0.028796231374144554, 0.01338114868849516, 0.050527218729257584, 0.0035861479118466377, 0.0014986885944381356, 0.0026227051857858896, 0.0008028689189814031, 0.002676229691132903, 0.00016057377797551453, 0.007332869339734316, 0.002355082193389535, 0.00032114755595102906, 0.0006422951119020581, 0.007332869339734316, 0.006422951351851225, 0.027083445340394974, 0.015361558645963669, 0.001552213216200471, 0.002515655942261219, 0.024139592424035072, 0.14542631804943085, 0.06513943523168564, 0.0016592624597251415, 0.03505861014127731, 0.0005887705483473837, 0.2559010982513428, 0.020821066573262215, 0.016271477565169334, 0.6132313013076782 ]
10-20-40
cfm-predict 4
true
COC1=CC(=O)OC(CCc2ccccc2)C1O
[M+H]+
Kavalactones and derivatives
433.259552
-1
[ 29.039670944213867, 44.998199462890625, 47.013851165771484, 49.00836944580078, 51.02402114868164, 53.039669036865234, 55.01893997192383, 55.055320739746094, 57.07096862792969, 65.0396728515625, 67.0189437866211, 68.99819946289062, 71.01384735107422, 71.05023956298828, 73.02950286865234, 79.0189437866211, 81.03459167480469, 83.01384735107422, 83.05023956298828, 85.02950286865234, 85.06588745117188, 87.08154296875, 95.01384735107422, 97.02950286865234, 99.04515075683594, 101.06079864501953, 103.07644653320312, 109.06588745117188, 111.04515075683594, 113.06079864501953, 115.07644653320312, 119.01384735107422, 123.04515075683594, 125.06079864501953, 127.07644653320312, 129.09210205078125, 131.10775756835938, 137.09718322753906, 147.04515075683594, 149.06080627441406, 155.10775756835938, 159.04515075683594, 163.07644653320312, 165.09210205078125, 167.10775756835938, 189.05572509765625, 191.0713653564453, 193.08702087402344, 195.10267639160156, 197.11831665039062, 199.13397216796875, 201.1496124267578, 233.11831665039062, 233.15469360351562, 235.13397216796875, 235.17034912109375, 237.1496124267578, 237.18600463867188, 239.16526794433594, 239.20164489746094, 241.18092346191406, 251.16526794433594, 253.18092346191406, 255.19656372070312, 265.14453125, 267.1601867675781, 269.17584228515625, 271.19146728515625, 279.1601867675781, 301.14453125, 303.1601867675781, 305.17584228515625, 307.19146728515625, 309.2071228027344, 311.2227783203125, 315.1965637207031, 317.21221923828125, 319.19146728515625, 319.2278747558594, 321.2071228027344, 323.2227783203125, 325.2384338378906, 329.17584228515625, 331.19146728515625, 333.2071228027344, 335.1864013671875, 335.2227783203125, 337.2384338378906, 345.1707458496094, 347.1864013671875, 349.2020568847656, 351.21771240234375, 353.23333740234375, 355.2489929199219, 359.1864013671875, 361.2020568847656, 363.21771240234375, 375.1813049316406, 377.19696044921875, 379.2126159667969, 381.228271484375, 383.243896484375, 403.2126159667969, 403.2489929199219, 405.228271484375, 405.2646484375, 407.243896484375, 415.2489929199219, 417.228271484375, 431.243896484375, 433.2595520019531 ]
[ 0.028457174077630043, 0.07900121062994003, 0.020738398656249046, 0.14386682212352753, 0.3691527843475342, 0.10043708980083466, 0.0703059583902359, 0.5207849144935608, 0.000976471696048975, 0.07049195468425751, 0.005486840847879648, 0.021156886592507362, 0.1666976660490036, 0.002185436664149165, 0.007160792127251625, 0.017576489597558975, 0.1511671096086502, 0.06635357439517975, 0.008555752225220203, 0.004603366367518902, 0.01055519375950098, 0.01818097196519375, 0.012833627872169018, 0.34734493494033813, 1, 0.02445829100906849, 0.003115409752354026, 0.000790477090049535, 0.0022319352719932795, 0.0022319352719932795, 0.0014879568479955196, 0.00269692181609571, 0.00158095418009907, 0.0003719892119988799, 0.003673393512144685, 0.00027899190899915993, 0.003068910911679268, 0.001534455455839634, 0.0024179299362003803, 0.00004649865149985999, 0.0016274527879431844, 0.0034409002400934696, 0.00004649865149985999, 0.00004649865149985999, 0.00004649865149985999, 0.00027899190899915993, 0.00009299730299971998, 0.03598995506763458, 0.0007439784239977598, 0.00013949595449957997, 0.0012089649681001902, 0.00013949595449957997, 0.003673393512144685, 0.02603924460709095, 0.005300846416503191, 0.17553241550922394, 0.008695247583091259, 0.06370314955711365, 0.009671719744801521, 0.006370315328240395, 0.0010694690281525254, 0.06807402521371841, 0.05291546508669853, 0.015530549921095371, 0.0006044824840500951, 0.008090765215456486, 0.02208685874938965, 0.0006974797579459846, 0.0234818197786808, 0.003115409752354026, 0.0024644285440444946, 0.0014414582401514053, 0.0011159676359966397, 0.0038593881763517857, 0.0005114851519465446, 0.008695247583091259, 0.12317492812871933, 0.011810657568275928, 0.03213056921958923, 0.006370315328240395, 0.007253789808601141, 0.0012089649681001902, 0.013763600960373878, 0.004649864975363016, 0.2029666155576706, 0.004045382607728243, 0.04226727411150932, 0.012415139935910702, 0.010183204896748066, 0.011624663136899471, 0.040500324219465256, 0.12396540492773056, 0.009671719744801521, 0.004277876112610102, 0.008276759646832943, 0.002603924600407481, 0.005812331568449736, 0.0028829164803028107, 0.0038128893356770277, 0.0014414582401514053, 0.006556309759616852, 0.002929415088146925, 0.020412908867001534, 0.014182088896632195, 0.02138938009738922, 0.005161350127309561, 0.027480702847242355, 0.08090765029191971, 0.0060913232155144215, 0.009811215102672577, 0.5277131795883179 ]
10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OC1CC(C)=CC(O)C2(C)C(OC(=O)C(C)=CC)CC(O)(C(C)C)C12
[M-H]-
Daucane sesquiterpenoids
765.236633
1
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35HCD
ESI-QFT
false
COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O
[M+K]+
Furofuranoid lignans
282.119965
1
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20
LC-ESI-QTOF
false
Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N
[M+H]+
Purine nucleos(t)ides
991.868835
1
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0.3160150349140167, 0.1700129210948944, 0.24498063325881958, 0.2435716837644577, 0.11165903508663177, 0.3238816559314728, 0.4680051803588867, 0.22267229855060577, 0.2830221951007843, 0.19443465769290924, 0.8352119326591492 ]
10-20-40
cfm-predict 4
true
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
[M+H]+
Triacylglycerols
241.029999
1
[ 517.8179931640625, 691.5430297851562, 701.864013671875, 857.9979858398438, 883.97900390625, 1016.6890258789062, 1053.27294921875 ]
[ 1, 1, 0.46000000834465027, 0.46000000834465027, 0.46000000834465027, 0.46000000834465027, 0.46000000834465027 ]
null
Orbitrap
false
NC(CSSCC(N)C(=O)O)C(=O)O
[M+H]+
Aminoacids
291.089996
1
[ 213.0679931640625, 228.10000610351562, 235.0540008544922, 291.06298828125, 291.1000061035156, 291.1369934082031, 291.1470031738281, 291.1549987792969 ]
[ 0.00800000037997961, 0.00800000037997961, 0.00800000037997961, 0.3059999942779541, 1, 0.10000000149011612, 0.11400000005960464, 0.027000000700354576 ]
10
Orbitrap
false
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2
[M+H]+
Flavan-3-ols
289.119995
1
[ 150.0919952392578, 153.01800537109375, 163.03900146484375, 179.03399658203125, 289.03399658203125, 289.05999755859375, 289.0710144042969, 289.1180114746094, 289.13299560546875, 289.1419982910156, 289.1619873046875, 289.2070007324219, 289.2929992675781 ]
[ 0.00800000037997961, 0.029999999329447746, 0.028999999165534973, 0.006000000052154064, 0.7730000019073486, 1, 0.781000018119812, 0.012000000104308128, 0.15600000321865082, 0.014999999664723873, 0.023000000044703484, 0.00800000037997961, 0.014999999664723873 ]
20
Orbitrap
false
C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1
[M+Na]+
Neolignans
315.159088
1
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[ 0.11299999803304672, 0.03799999877810478, 0.02800000086426735, 0.027000000700354576, 0.050999999046325684, 0.032999999821186066, 0.11800000071525574, 0.01600000075995922, 0.01600000075995922, 0.017000000923871994, 0.014999999664723873, 0.04800000041723251, 0.01600000075995922, 0.3490000069141388, 0.04899999871850014, 0.012000000104308128, 0.014000000432133675, 0.05999999865889549, 0.05000000074505806, 0.06499999761581421, 0.05700000002980232, 0.10300000011920929, 0.06499999761581421, 0.13500000536441803, 0.03799999877810478, 0.01600000075995922, 0.12600000202655792, 0.08100000023841858, 0.15800000727176666, 0.11400000005960464, 0.013000000268220901, 0.1420000046491623, 0.019999999552965164, 0.013000000268220901, 0.04100000113248825, 0.05900000035762787, 0.02500000037252903, 0.03700000047683716, 0.13500000536441803, 0.12700000405311584, 0.12399999797344208, 0.11100000143051147, 0.2070000022649765, 0.039000000804662704, 0.10400000214576721, 0.027000000700354576, 0.04500000178813934, 0.0820000022649765, 0.09000000357627869, 0.06300000101327896, 0.05299999937415123, 0.10499999672174454, 0.10499999672174454, 0.13699999451637268, 0.2680000066757202, 0.012000000104308128, 0.15199999511241913, 0.014000000432133675, 0.009999999776482582, 0.014999999664723873, 0.2529999911785126, 0.41999998688697815, 0.05900000035762787, 0.03700000047683716, 0.05900000035762787, 0.028999999165534973, 0.014000000432133675, 0.08799999952316284, 0.032999999821186066, 0.03999999910593033, 0.13099999725818634, 0.3490000069141388, 0.012000000104308128, 0.023000000044703484, 0.03999999910593033, 0.2709999978542328, 0.07000000029802322, 0.032999999821186066, 0.07100000232458115, 0.017000000923871994, 0.02199999988079071, 0.2840000092983246, 0.01899999938905239, 0.14399999380111694, 0.026000000536441803, 0.796999990940094, 0.013000000268220901, 0.0949999988079071, 0.0989999994635582, 0.010999999940395355, 0.8560000061988831, 0.10700000077486038, 0.057999998331069946, 0.12999999523162842, 0.17900000512599945, 0.035999998450279236, 0.3529999852180481, 0.04899999871850014, 0.7799999713897705, 0.10199999809265137, 0.09200000017881393, 0.013000000268220901, 0.01600000075995922, 0.9739999771118164, 0.1679999977350235, 0.014999999664723873, 0.7369999885559082, 0.10999999940395355, 0.17800000309944153, 0.014000000432133675, 0.017000000923871994, 0.010999999940395355, 0.29499998688697815, 0.04800000041723251, 0.0729999989271164, 0.24899999797344208, 1, 0.15199999511241913, 0.8299999833106995, 0.13199999928474426, 0.24500000476837158, 0.024000000208616257, 0.43299999833106995, 0.06599999964237213, 0.029999999329447746 ]
65HCD
ESI-QFT
false
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3
[M+H]+
Furocoumarins
447.128998
1
[ 150.05499267578125, 165.072998046875, 242.03199768066406, 242.052001953125, 246.13299560546875, 270.02099609375, 270.0320129394531, 285.0509948730469, 286.04998779296875, 286.06201171875 ]
[ 0.03500000014901161, 0.041999999433755875, 0.1289999932050705, 0.010999999940395355, 0.035999998450279236, 0.05700000002980232, 0.12800000607967377, 1, 0.22300000488758087, 0.03400000184774399 ]
40
QTOF
false
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1
[M+H]+
Flavones
387.290466
-1
[ 43.01893997192383, 55.055320739746094, 57.03459167480469, 59.013851165771484, 65.0396728515625, 67.0553207397461, 69.03459167480469, 69.07096862792969, 71.05023956298828, 71.08661651611328, 73.06588745117188, 83.05023956298828, 83.08661651611328, 85.02950286865234, 85.06588745117188, 87.02401733398438, 87.04515075683594, 87.08154296875, 89.0396728515625, 89.06079864501953, 91.0553207397461, 93.07096862792969, 95.08661651611328, 97.02950286865234, 97.1022720336914, 99.04515075683594, 101.06079864501953, 103.07644653320312, 105.07096862792969, 107.08661651611328, 113.0396728515625, 115.0553207397461, 117.05571746826172, 117.07096862792969, 119.07137298583984, 119.08661651611328, 121.1022720336914, 123.04515075683594, 125.06079864501953, 127.07644653320312, 129.0709686279297, 129.09210205078125, 131.0866241455078, 131.10775756835938, 133.10226440429688, 135.117919921875, 137.13357543945312, 141.09210205078125, 143.0713653564453, 147.10267639160156, 149.06080627441406, 153.05572509765625, 155.0713653564453, 155.10775756835938, 157.08702087402344, 157.10226440429688, 159.10267639160156, 159.117919921875, 161.13357543945312, 163.1492156982422, 165.05572509765625, 165.09210205078125, 167.0713653564453, 169.08702087402344, 169.12339782714844, 171.10267639160156, 173.11831665039062, 173.13357543945312, 175.1492156982422, 177.1648712158203, 179.0713653564453, 181.08702087402344, 183.10267639160156, 185.11831665039062, 187.13397216796875, 201.09210205078125, 203.10775756835938, 205.12339782714844, 207.13905334472656, 209.11831665039062, 209.15469360351562, 211.13397216796875, 213.1496124267578, 215.16526794433594, 215.18052673339844, 217.08702087402344, 217.1961669921875, 219.10267639160156, 221.11831665039062, 221.2274627685547, 223.13397216796875, 225.1496124267578, 227.16526794433594, 227.18052673339844, 229.18092346191406, 229.1961669921875, 231.13905334472656, 231.17544555664062, 231.21182250976562, 233.15469360351562, 233.2274627685547, 235.17034912109375, 237.18600463867188, 239.20164489746094, 241.1961669921875, 243.21182250976562, 245.11831665039062, 245.2274627685547, 247.13397216796875, 249.1496124267578, 249.18600463867188, 251.16526794433594, 251.20164489746094, 253.18092346191406, 255.17544555664062, 255.19656372070312, 257.19110107421875, 257.21221923828125, 259.13397216796875, 259.20672607421875, 261.1496276855469, 261.2223815917969, 263.165283203125, 263.238037109375, 265.180908203125, 267.1965637207031, 267.2118225097656, 269.21221923828125, 269.22747802734375, 271.17034912109375, 271.2431335449219, 273.1860046386719, 273.2587585449219, 275.20166015625, 277.21728515625, 279.1965637207031, 279.2329406738281, 281.19110107421875, 281.24859619140625, 283.20672607421875, 285.1860046386719, 285.2223815917969, 287.165283203125, 287.238037109375, 289.180908203125, 289.21728515625, 289.2536926269531, 291.1965637207031, 291.2329406738281, 291.26934814453125, 293.21221923828125, 295.2278747558594, 297.2223815917969, 297.2435302734375, 299.20166015625, 299.238037109375, 301.180908203125, 301.2536926269531, 303.1965637207031, 303.2329406738281, 305.21221923828125, 307.2278747558594, 309.2435302734375, 311.20166015625, 311.2591552734375, 313.180908203125, 313.21728515625, 313.2748107910156, 315.1965637207031, 315.2329406738281, 317.21221923828125, 317.24859619140625, 319.2278747558594, 319.2642517089844, 321.2435302734375, 323.2591552734375, 325.21728515625, 325.2536926269531, 327.1965637207031, 327.26934814453125, 329.21221923828125, 329.24859619140625, 331.2278747558594, 331.2642517089844, 333.2435302734375, 335.2591552734375, 337.2748107910156, 339.2329406738281, 341.21221923828125, 341.24859619140625, 343.2278747558594, 343.2642517089844, 345.2435302734375, 345.2799072265625, 347.2591552734375, 351.26934814453125, 353.24859619140625, 355.2642517089844, 357.2435302734375, 357.2799072265625, 359.2591552734375, 359.2955627441406, 361.2748107910156, 367.2642517089844, 369.2799072265625, 371.2591552734375, 385.2748107910156, 387.29046630859375 ]
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10-20-40
cfm-predict 4
true
C=CCCC=CC=C(C)CC(C)C=CC=CCC1OC(C)(O)C(C)C(O)C1C
[M-H]-
Open-chain polyketides
417.227173
1
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10-20-40
cfm-predict 4
true
C=C1C(=O)C23CC(OC(C)=O)C4C(C)(C)CCC(OC(C)=O)C4(C)C2=CC(O)C1C3
[M+H]+
Kaurane and Phyllocladane diterpenoids
375.144928
-1
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65HCD
ESI-QFT
false
COc1cc(C(O)C2COC(c3ccc(O)c(OC)c3)C2CO)ccc1O
[M-H]-
Furanoid lignans
324.059204
1
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[ 0.03500000014901161, 0.04349999874830246, 0.007000000216066837, 0.0406000018119812, 0.013700000010430813, 0.01549999974668026, 0.023000000044703484, 0.006899999920278788, 0.012900000438094139, 0.11429999768733978, 0.08380000293254852, 0.2766999900341034, 0.010499999858438969, 0.007600000128149986, 0.007400000002235174, 0.05270000174641609, 0.006000000052154064, 1, 0.039000000804662704, 0.02160000056028366, 0.007600000128149986, 0.007199999876320362, 0.010499999858438969 ]
40
LC-ESI-QTOF
false
Nc1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)n1
[M+H]+
null
309.278809
1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCC#CCCCCC(=O)O
[M+H]+
Unsaturated fatty acids
449.254486
-1
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10-20-40
cfm-predict 4
true
CCC(=O)OC1C(C)CC2(O)C(O)C(C)C=CC(C)(C)C(=O)CC(OC(C)=O)C(C)=CC12
[M-H]-
Jatrophane diterpenoids
1,303.596436
-1
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10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C
[M-H]-
Oleanane triterpenoids
285.180878
1
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10-20-40
cfm-predict 4
true
CCOC(=O)C1(C(C)CC)NC(=O)C(C(C)CC)=NO1
[M+H]+
Miscellaneous alkaloids
593.150635
-1
[ 255.031005859375, 271.0260009765625, 283.02801513671875, 299.02099609375, 300.0299987792969, 301.0379943847656, 446.0880126953125, 447.09698486328125, 593.1510009765625 ]
[ 0.05400000140070915, 0.23899999260902405, 0.06800000369548798, 0.6460000276565552, 0.06800000369548798, 0.5299999713897705, 0.3540000021457672, 0.3179999887943268, 1 ]
Ramp 5-60 V
LC-ESI-QTOF
false
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O
[M-H]-
Flavonols
237.112137
1
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10-20-40
cfm-predict 4
true
CC(=O)c1ccc2c(c1)CC(C(C)(O)CO)O2
[M+H]+
null
761.431824
1
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10-20-40
cfm-predict 4
true
CC(CCC1(O)OC2CC3C4CCC5CC(O)C(O)C(OC6OCC(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O
[M+H]+
Furostane steroids
515.192505
1
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10-20-40
cfm-predict 4
true
COC1=Cc2ccnc3c(-c4cnc5c6c(ccnc46)C=C(OC)C5(OC)OC)cnc(c23)C1(OC)OC
[M+H]+
Isoquinoline alkaloids
257.153595
1
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10-20-40
cfm-predict 4
true
Cc1cc2c(O)c(O)cc(C)c2c2c1CCC(C)C2
[M+H]+
Phenanthrenes
372.144165
1
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65HCD
ESI-QFT
false
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2
[M+H4N]+
Furofuranoid lignans
509.274506
1
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10-20-40
cfm-predict 4
true
C=C(C(O)CC(OC(=O)C(C)=CC)C(C)(C)O)C1CC2OC2(C)C(OC(=O)C(C)=CC)C1OC(C)=O
[M+H]+
Bisabolane sesquiterpenoids
323.165283
-1
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10-20-40
cfm-predict 4
true
CC=Cc1ccc2c(c1)C(C)C(Cc1ccc(OC)c(OC)c1)O2
[M-H]-
Neolignans
297.11322
-1
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10-20-40
cfm-predict 4
true
COc1cc(C=CC(=O)OCCc2ccccc2)ccc1O
[M-H]-
Cinnamic acids and derivatives
299.127777
1
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6V
LC-ESI-QTOF
false
O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1
[M+H]+
Dibenzylbutyrolactone lignans
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