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
391.11499
1
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null
ESI-QFT
false
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O
[M+Na]+
Linear diarylheptanoids
493.155182
1
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10-20-40
cfm-predict 4
true
COc1c(OC2OC(C)C(O)C(O)C2O)cc(C(=O)O)c(C2OC(CO)C(O)C(O)C2O)c1O
[M+H]+
null
237.102203
1
[ 61.01100158691406, 98.97599792480469, 148.9720001220703, 164.02499389648438, 192.08099365234375, 193.0850067138672, 194.0959930419922, 195.10000610351562, 237.1020050048828 ]
[ 0.01899999938905239, 0.013000000268220901, 0.012000000104308128, 0.012000000104308128, 0.22300000488758087, 0.027000000700354576, 1, 0.15299999713897705, 0.05000000074505806 ]
45HCD
ESI-QFT
false
NC(=O)N1c2ccccc2C=Cc2ccccc21
[M+H]+
Quinazoline alkaloids
723.343384
1
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[ 0.038226980715990067, 0.07694977521896362, 0.010808667168021202, 0.0021319848019629717, 0.1927710771560669, 0.03926818445324898, 0.1090782880783081, 1, 0.1558827906847, 0.0706034004688263, 0.15275917947292328, 0.019733253866434097, 0.06628984957933426, 0.04497000202536583, 0.03173186630010605, 0.012196935713291168, 0.12995190918445587, 0.6596757173538208, 0.048539839684963226, 0.26600226759910583, 0.016411324962973595, 0.005553076509386301, 0.003619415918365121, 0.0032227677293121815, 0.010759085416793823, 0.08498190343379974, 0.07675144821405411, 0.2223709672689438, 0.08602310717105865, 0.057216521352529526, 0.0021319848019629717, 0.09826961904764175, 0.021171104162931442, 0.2276761382818222, 0.0626208558678627, 0.05280380696058273, 0.0034706727601587772, 0.0034210917074233294, 0.04844067618250847, 0.05116763338446617, 0.5477713346481323, 0.010759085416793823, 0.04591204226016998, 0.0004462293582037091, 0.004164807498455048, 0.036590807139873505, 0.015518865548074245, 0.0005949724582023919, 0.0069413455203175545, 0.001983241643756628, 0.03911944106221199, 0.0898408442735672, 0.11661460995674133, 0.3013535737991333, 0.06048886850476265, 0.07947840541601181, 0.0015865933382883668, 0.01090782880783081, 0.0032227677293121815, 0.05067182332277298, 0.0575140081346035, 0.005305171478539705, 0.27472853660583496, 0.06252168864011765, 0.021865239366889, 0.11815162003040314, 0.17854133248329163, 0.005156428087502718, 0.1635182648897171, 0.021766075864434242, 0.009469978511333466, 0.14884229004383087, 0.021419009193778038, 0.011155733838677406, 0.03683871403336525, 0.0173533633351326, 0.047449056059122086, 0.13619911670684814, 0.10942535847425461, 0.026922505348920822, 0.0008428776636719704, 0.014477663673460484, 0.08751053363084793, 0.18141703307628632, 0.038772374391555786, 0.1599484384059906, 0.03926818445324898, 0.009866626933217049, 0.03911944106221199, 0.022608954459428787, 0.027765382081270218, 0.01209777407348156, 0.0007437156164087355, 0.018097080290317535, 0.01839456520974636, 0.018592890352010727, 0.015072636306285858, 0.0073379939422011375, 0.02989736758172512, 0.03490505367517471, 0.05012643337249756, 0.137984037399292, 0.0641578659415245, 0.2523674964904785, 0.029203232377767563, 0.0032723485492169857, 0.034260500222444534, 0.06435619294643402, 0.05473746731877327, 0.022063562646508217, 0.006445535458624363, 0.030988149344921112, 0.09365858137607574, 0.059645991772413254, 0.005999305751174688, 0.03867321088910103, 0.031979769468307495, 0.03207893297076225, 0.02598046511411667, 0.02761663869023323, 0.012593584135174751, 0.005255590192973614, 0.04447419196367264, 0.11527591943740845, 0.025187168270349503, 0.02191481925547123, 0.015221379697322845, 0.06544697284698486, 0.021666914224624634, 0.015965094789862633, 0.20977738499641418, 0.0016361742746084929, 0.15999801456928253, 0.02642669528722763, 0.006247211247682571, 0.03733452409505844, 0.025187168270349503, 0.019832415506243706, 0.0925678014755249, 0.09390649199485779, 0.06995885074138641, 0.0031236056238412857, 0.0140810152515769, 0.013882691040635109, 0.010312856175005436, 0.010412018746137619, 0.025088006630539894, 0.027219990268349648, 0.007635480258613825, 0.05969557166099548, 0.020625712350010872, 0.011998611502349377, 0.004511874634772539, 0.011354058049619198, 0.08503148704767227, 0.1599484384059906, 0.019287025555968285, 0.011502801440656185, 0.010312856175005436, 0.06455451250076294, 0.022906441241502762, 0.038375724107027054, 0.0032227677293121815, 0.029203232377767563, 0.011502801440656185, 0.07377658784389496, 0.0038177401293069124, 0.02761663869023323, 0.0037681590765714645, 0.1032773032784462, 0.0028261193074285984, 0.02017948403954506, 0.010213694535195827, 0.027517477050423622, 0.018245823681354523, 0.016956714913249016, 0.2788437604904175, 0.016460904851555824, 0.003074024571105838, 0.020972780883312225, 0.06693440675735474, 0.3631315529346466, 0.19901829957962036, 0.01462640706449747, 0.06053844839334488, 0.0022311469074338675, 0.06614110618829727, 0.412415087223053, 0.1334225833415985, 0.22301551699638367, 0.05657196789979935, 0.009370816871523857, 0.02067529410123825, 0.0008924587164074183, 0.028905745595693588, 0.2273290753364563, 0.07144627720117569, 0.017601268365979195, 0.03108731284737587, 0.18498685956001282, 0.1493876725435257, 0.09450146555900574, 0.031930189579725266, 0.059497248381376266, 0.0008924587164074183, 0.04422628879547119, 0.022906441241502762, 0.06043928861618042, 0.09316277503967285, 0.15474241971969604, 0.052655063569545746, 0.0305419210344553, 0.0305419210344553, 0.10878080129623413, 0.1565273404121399, 0.15062719583511353, 0.00951955933123827, 0.050374336540699005, 0.10540929436683655, 0.01670880988240242, 0.011701125651597977, 0.01844414696097374, 0.348455548286438, 0.008775844238698483, 0.015171797946095467, 0.7146115303039551 ]
10-20-40
cfm-predict 4
true
C=C(COC1OC(C(CO)OC2OC(C(O)CO)C(O)C2O)C(O)C1O)C1CCC2(C)CC(OC3OC(C(O)CO)C(O)C3O)CC(C)=C2C1
[M+H]+
Cembrane diterpenoids
827.320007
1
[ 288.15301513671875, 299.18499755859375, 378.18499755859375, 827.31201171875, 828.3099975585938, 829.2520141601562, 829.3049926757812, 829.3330078125, 829.385986328125, 830.3209838867188 ]
[ 0.004999999888241291, 0.007000000216066837, 0.00800000037997961, 1, 0.5870000123977661, 0.017999999225139618, 0.12800000607967377, 0.10499999672174454, 0.004999999888241291, 0.02800000086426735 ]
20
QTOF
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(O)c4c(O)c(c(Nc5ccc(F)cc5)c(O)c4c3C2=O)NC1=O
[M+Na]+
Ansa macrolides
271.096008
1
[ 50.01499938964844, 53.03839874267578, 55.0177001953125, 65.03849792480469, 67.0177993774414, 68.02570343017578, 68.99710083007812, 71.01260375976562, 77.0385971069336, 78.01000213623047, 79.01789855957031, 79.05419921875, 81.03350067138672, 91.05419921875, 95.01270294189453, 95.04910278320312, 96.02050018310547, 97.0281982421875, 99.04399871826172, 102.04640197753906, 103.05419921875, 109.02870178222656, 111.00769805908203, 111.04399871826172, 115.0542984008789, 124.0155029296875, 131.0498046875, 137.02369689941406, 152.01040649414062, 165.0697021484375, 167.03399658203125 ]
[ 0.2196684628725052, 0.01853283867239952, 0.008376426994800568, 0.020485972985625267, 0.11410828679800034, 0.1566014289855957, 0.5328076481819153, 0.015034266747534275, 0.3386901617050171, 0.22270305454730988, 0.03306502103805542, 0.034759506583213806, 0.07558495551347733, 0.0627487450838089, 0.01601460389792919, 0.053520023822784424, 0.3923039138317108, 0.011628062464296818, 0.012870819307863712, 0.021445035934448242, 0.5293740034103394, 0.006422080099582672, 0.08204218000173569, 0.02126636542379856, 0.009451822377741337, 1, 0.011377490125596523, 0.008855891413986683, 0.17950545251369476, 0.008182540535926819, 0.06120734661817551 ]
null
Hybrid FT
false
COc1cc(O)cc2c1C(=O)CC(c1ccccc1)O2
[M+H]+
Flavanones
269.174744
1
[ 41.03858184814453, 43.054229736328125, 53.00218963623047, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.04914093017578, 61.064788818359375, 65.03858184814453, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.04914093017578, 71.08553314208984, 73.06478881835938, 73.10118103027344, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.04914093017578, 83.08553314208984, 85.02841186523438, 85.06478881835938, 85.10118103027344, 87.08043670654297, 89.05970764160156, 89.0960922241211, 91.05422973632812, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.06478881835938, 99.08043670654297, 101.05970764160156, 101.0960922241211, 103.07536315917969, 103.11174011230469, 105.06987762451172, 105.09101104736328, 107.04914093017578, 107.08553314208984, 109.06478881835938, 109.10118103027344, 111.08043670654297, 111.11682891845703, 113.0960922241211, 119.04914093017578, 121.06478881835938, 123.08043670654297, 125.0960922241211, 127.11174011230469, 129.1273956298828, 131.0702667236328, 131.14303588867188, 133.08592224121094, 135.0804443359375, 135.1015625, 137.05970764160156, 137.09608459472656, 139.0753631591797, 139.1117401123047, 141.09100341796875, 141.1273956298828, 143.0702667236328, 145.08592224121094, 147.0804443359375, 149.09608459472656, 151.0753631591797, 151.1117401123047, 153.05462646484375, 153.1273956298828, 157.08592224121094, 159.1015625, 161.09608459472656, 163.1117401123047, 165.05462646484375, 165.09100341796875, 165.1273956298828, 167.0702667236328, 167.10665893554688, 167.14303588867188, 169.08592224121094, 169.122314453125, 171.1015625, 173.11721801757812, 175.13287353515625, 177.09100341796875, 179.10665893554688, 181.08592224121094, 181.122314453125, 183.1015625, 183.13795471191406, 185.11721801757812, 185.1536102294922, 187.13287353515625, 189.1485137939453, 191.10665893554688, 193.122314453125, 195.13795471191406, 205.122314453125, 207.1015625, 207.13795471191406, 209.11721801757812, 209.1536102294922, 211.13287353515625, 213.1485137939453, 215.16416931152344, 217.17982482910156, 219.13795471191406, 221.11721801757812, 223.13287353515625, 223.1692657470703, 225.1485137939453, 235.13287353515625, 237.1485137939453, 239.16416931152344, 241.17982482910156, 249.1485137939453, 251.16416931152344, 253.1434326171875, 267.1590881347656, 269.17474365234375 ]
[ 0.1355302333831787, 0.17086224257946014, 0.0004459861374925822, 0.003121902933344245, 0.12705649435520172, 0.052626363933086395, 0.06838453561067581, 0.1318136751651764, 0.0069871158339083195, 0.04152626544237137, 0.18805748224258423, 0.03840436041355133, 0.40773043036460876, 0.05118929594755173, 0.5583746433258057, 0.060852330178022385, 0.03330029547214508, 0.06645192950963974, 0.039593655616045, 0.11625371873378754, 0.00624380586668849, 0.23468780517578125, 0.052477702498435974, 0.009514370933175087, 0.15292368829250336, 0.0285926666110754, 0.017343904823064804, 0.0033696729224175215, 0.09801784157752991, 0.09449950605630875, 0.004905847366899252, 0.08116947114467621, 0.03647175431251526, 0.017492566257715225, 0.009712587110698223, 0.03310208022594452, 0.012884043157100677, 0.00832507386803627, 0.13468781113624573, 0.028889989480376244, 0.014519326388835907, 0.13166502118110657, 0.0229930616915226, 0.09663032740354538, 0.02006937563419342, 0.004707631189376116, 0.02522299252450466, 0.04945490509271622, 0.21536174416542053, 0.14083251357078552, 0.13082259893417358, 0.02988106943666935, 0.008126858621835709, 0.026263628154993057, 0.009762140922248363, 0.017096133902668953, 0.13657085597515106, 0.01972249709069729, 0.008820614777505398, 0.0571853332221508, 0.050842419266700745, 0.06808721274137497, 0.04554013907909393, 0.0372646190226078, 0.013974231667816639, 0.0013875124277547002, 0.018731417134404182, 0.021357780322432518, 0.0977700725197792, 0.024430129677057266, 0.07111001014709473, 0.005203171633183956, 0.025272546336054802, 0.022447967901825905, 0.13359762728214264, 0.029435085132718086, 0.05282457917928696, 0.11917740106582642, 0.037363726645708084, 0.16090188920497894, 0.1299801766872406, 0.026214072480797768, 0.166005939245224, 0.1103072315454483, 0.05198216065764427, 0.08899901062250137, 0.04960356652736664, 0.007779980078339577, 0.2999504506587982, 0.39895936846733093, 0.21308225393295288, 0.22373637557029724, 0.0329534187912941, 0.013776015490293503, 0.027948463335633278, 0.021357780322432518, 0.014172447845339775, 0.0707135796546936, 0.12324083596467972, 0.10426164418458939, 0.04786917567253113, 0.07091179490089417, 0.14544102549552917, 0.22537165880203247, 0.00376610504463315, 0.09524281322956085, 0.07651139795780182, 0.07026759535074234, 0.03330029547214508, 0.04464816674590111, 0.039593655616045, 0.23716551065444946, 0.006045589689165354, 0.08429137617349625, 0.189742311835289, 0.38374629616737366, 0.18979187309741974, 0.11565906554460526, 0.006541129667311907, 0.4712091088294983, 0.061050545424222946, 0.1655104011297226, 1 ]
10-20-40
cfm-predict 4
true
COc1cc(CC(C)C(C)CO)cc(OC)c1OC
[M+H]+
Dibenzylbutane lignans
202.085403
1
[ 68.02410125732422, 96.05549621582031, 104.00090026855469, 107.03679656982422, 124.08679962158203, 132.03219604492188, 138.07760620117188, 146.022705078125, 166.1085968017578, 174.05389404296875, 202.085205078125 ]
[ 0.021586889401078224, 0.0851828083395958, 0.04304135963320732, 0.004779079928994179, 0.9029319286346436, 0.5554974675178528, 0.007409890182316303, 0.006842439994215965, 0.13991807401180267, 0.40150314569473267, 1 ]
35 (nominal)
LC-ESI-ITFT
false
CCNc1nc(Cl)nc(NCC)n1
[M+H]+
null
575.090027
1
[ 293.00799560546875, 294.0199890136719, 308.9939880371094, 310.1659851074219, 409.0820007324219, 438.1159973144531, 575.6820068359375, 577.1229858398438, 579.2509765625, 581.1580200195312, 583.176025390625, 583.6849975585938, 658.7899780273438 ]
[ 1, 0.17299999296665192, 0.4869999885559082, 0.2639999985694885, 0.07400000095367432, 0.2070000022649765, 0.3230000138282776, 0.08900000154972076, 0.02500000037252903, 0.3140000104904175, 0.05000000074505806, 0.08299999684095383, 0.057999998331069946 ]
null
Orbitrap
false
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1
[M+Na]+
Flavones
878.46582
1
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10-20-40
cfm-predict 4
true
CC(C)CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC1COC(=O)CNC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC1=O
[M+H]+
Cyclic peptides
215.070267
1
[ 31.017839431762695, 44.997108459472656, 59.012760162353516, 61.028411865234375, 63.02293014526367, 65.03858184814453, 75.0229263305664, 77.00218963623047, 77.03858184814453, 89.00218963623047, 89.03858184814453, 91.01783752441406, 91.05422973632812, 93.03349304199219, 95.04914093017578, 97.02841186523438, 101.03858184814453, 103.05422973632812, 105.03349304199219, 105.06987762451172, 107.04914093017578, 113.03858184814453, 115.05422973632812, 119.04914093017578, 123.04405975341797, 125.05970764160156, 129.0334930419922, 129.06988525390625, 131.01275634765625, 131.04913330078125, 133.02841186523438, 133.06478881835938, 135.0440673828125, 137.05970764160156, 141.0334930419922, 143.04913330078125, 147.0440673828125, 149.05970764160156, 155.01275634765625, 155.04913330078125, 157.02841186523438, 157.06478881835938, 159.0440673828125, 159.0804443359375, 161.0233154296875, 161.05970764160156, 163.03897094726562, 165.05462646484375, 167.04913330078125, 169.06478881835938, 171.0440673828125, 173.0233154296875, 173.05970764160156, 183.0440673828125, 185.0233154296875, 185.05970764160156, 187.03897094726562, 187.0753631591797, 189.05462646484375, 197.05970764160156, 199.03897094726562, 213.05462646484375, 215.0702667236328 ]
[ 0.003733333433046937, 0.007333333138376474, 0.011166666634380817, 0.0012000000569969416, 0.004833333194255829, 0.0012666666880249977, 0.0012333333725109696, 0.00283333333209157, 0.021166667342185974, 0.028233332559466362, 0.008033333346247673, 0.0008999999845400453, 0.000733333348762244, 0.006566666532307863, 0.007000000216066837, 0.0020666667260229588, 0.024533333256840706, 0.011633333750069141, 0.005966666620224714, 0.00786666665226221, 0.006266666576266289, 0.019733333960175514, 0.014166667126119137, 0.03186666592955589, 0.0020000000949949026, 0.00026666666963137686, 0.03176666796207428, 0.22679999470710754, 0.00286666676402092, 0.014733333140611649, 0.001500000013038516, 0.00286666676402092, 0.0006333333440124989, 0.0004333333345130086, 0.010933333076536655, 0.0017333333380520344, 0.0018333332845941186, 0.00023333333956543356, 0.000366666674381122, 1, 0.00566666666418314, 0.14653334021568298, 0.0005666666547767818, 0.03876666724681854, 0.0005333333392627537, 0.0016333333915099502, 0.0032999999821186066, 0.0003000000142492354, 0.022233333438634872, 0.04386666789650917, 0.000733333348762244, 0.0019000000320374966, 0.004600000102072954, 0.2461666613817215, 0.0010000000474974513, 0.027033332735300064, 0.00033333332976326346, 0.21076667308807373, 0.0023333332501351833, 0.04089999943971634, 0.002966666594147682, 0.003700000001117587, 0.23416666686534882 ]
10-20-40
cfm-predict 4
true
COC(=O)c1ccc2c(C=O)ccccc1-2
[M+H]+
null
417.190002
1
[ 67.052001953125, 77.03500366210938, 91.052001953125, 93.06800079345703, 129.0659942626953, 153.0679931640625, 165.06300354003906, 169.05999755859375, 190.0760040283203, 199.03399658203125 ]
[ 0.25, 0.5, 0.9169999957084656, 1, 0.14300000667572021, 0.3790000081062317, 0.4169999957084656, 0.17499999701976776, 0.16699999570846558, 0.41200000047683716 ]
null
Orbitrap
false
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2
[M+H]+
Dibenzocyclooctadienes lignans
255.101563
1
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65HCD
ESI-QFT
false
COc1ccc(C2CC(=O)c3ccccc3O2)cc1
[M+H]+
Flavanones
239.082596
-1
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10-20-40
cfm-predict 4
true
C=Cc1ncc(OC)c2c1[nH]c1ccc(O)cc12
[M-H]-
Carboline alkaloids
405.13913
1
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10-20-40
cfm-predict 4
true
Oc1ccccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O
[M+H]+
null
697.28656
-1
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10-20-40
cfm-predict 4
true
CC(=O)OC1CC2C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(OC(C)=O)C3(C)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C
[M-H]-
Taxane diterpenoids
174.056046
-1
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10-20-40
cfm-predict 4
true
C1=NCCc2cc3c(cc21)OCO3
[M-H]-
Amarylidaceae alkaloids
114.054955
1
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10-20-40
cfm-predict 4
true
O=C1C=CC(O)CN1
[M+H]+
null
437.233337
-1
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10-20-40
cfm-predict 4
true
C=C1CCC2(C)C(C)(C)C(OC(C)=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1
[M-H]-
Simple coumarins
589.262024
1
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null
null
false
C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O
[M+Na]+
Labdane diterpenoids
89.096092
1
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10-20-40
cfm-predict 4
true
CCC(C)(C)O
[M+H]+
Fatty alcohols
336.179993
1
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null
Orbitrap
false
CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23
[M+H]+
Pyrrolizidine alkaloids
1,105.543579
-1
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10-20-40
cfm-predict 4
true
CC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C=CC(C)C(C)C)CO)CC(O)C43)C2O)C(O)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OC(CO)C(O)C(O)C1O
[M-H]-
Ergostane steroids
991.334778
1
[ 45.03348922729492, 47.04914093017578, 57.03348922729492, 61.028411865234375, 63.04405975341797, 73.02841186523438, 75.04405975341797, 77.05970764160156, 87.04405975341797, 89.02332305908203, 89.05970764160156, 91.03897094726562, 93.05461883544922, 103.03897094726562, 105.05461883544922, 107.07026672363281, 119.03388977050781, 121.0495376586914, 123.06519317626953, 133.04954528808594, 135.065185546875, 137.08084106445312, 145.04954528808594, 147.065185546875, 149.08084106445312, 161.04444885253906, 163.0601043701172, 165.07574462890625, 181.07066345214844, 307.10235595703125, 325.1129150390625, 327.1285705566406, 343.1235046386719, 469.1551818847656, 471.17083740234375, 487.1657409667969, 489.181396484375, 505.1763000488281, 633.2236328125, 649.2185668945312, 651.2341918945312, 667.2291259765625, 793.2608032226562, 795.2764892578125, 797.2557373046875, 799.2713623046875, 811.2713623046875, 813.2870483398438, 827.2662963867188, 829.281982421875, 855.26123046875, 857.27685546875, 859.2925415039062, 869.27685546875, 871.2925415039062, 873.3081665039062, 885.2717895507812, 887.2874145507812, 889.3031005859375, 899.2874145507812, 901.3031005859375, 903.3187255859375, 915.2823486328125, 917.2979736328125, 919.3136596679688, 927.2823486328125, 929.2979736328125, 931.3136596679688, 933.3292846679688, 945.2929077148438, 947.30859375, 949.32421875, 955.3136596679688, 961.32421875, 973.32421875, 991.3347778320312 ]
[ 0.10605131089687347, 0.08671903610229492, 0.7004418969154358, 0.680004894733429, 0.001718423911370337, 0.603964626789093, 0.30293360352516174, 0.27052903175354004, 0.4024180769920349, 0.03933963552117348, 0.4976678490638733, 0.31109610199928284, 0.0015343071427196264, 0.6366760730743408, 0.05020252987742424, 0.033877499401569366, 0.010801522061228752, 0.17171965539455414, 0.08444826304912567, 0.12415613234043121, 0.05345525965094566, 0.02424205280840397, 0.15122130513191223, 0.13299374282360077, 0.00104332878254354, 0.0055848779156804085, 0.7932367920875549, 0.12875905632972717, 0.10071191936731339, 0.0036823370028287172, 0.061065424233675, 0.052166443318128586, 0.06302933394908905, 0.005400761030614376, 0.0031913588754832745, 0.12047379463911057, 0.06941205263137817, 0.05609426647424698, 0.0038664538878947496, 0.14477722346782684, 0.08052043616771698, 0.05633975565433502, 0.029274579137563705, 0.049650177359580994, 0.012642690911889076, 0.013808763585984707, 0.2698539197444916, 0.1933840662240982, 0.011292500421404839, 0.0956793949007988, 0.018411684781312943, 0.021664416417479515, 0.015404443256556988, 0.2439548373222351, 0.23554682731628418, 0.16766908764839172, 0.10488523542881012, 0.3452804684638977, 0.2311280220746994, 0.33724069595336914, 0.3357063829898834, 0.08187063038349152, 0.20301951467990875, 0.9064686298370361, 0.47268933057785034, 0.10077328979969025, 0.11329323798418045, 0.21682828664779663, 0.058058179914951324, 0.1777341365814209, 0.48281577229499817, 0.23106664419174194, 0.6578494906425476, 0.01589542254805565, 0.8142874836921692, 1 ]
10-20-40
cfm-predict 4
true
OCC1OC(OC2(COC3(COC4(COC5(COC6(CO)OC(CO)C(O)C6O)OC(CO)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
[M+H]+
Polysaccharides
297.170746
-1
[ 31.018939971923828, 39.02402114868164, 41.039669036865234, 43.01893997192383, 44.998199462890625, 55.01893997192383, 56.998199462890625, 57.03459167480469, 59.013851165771484, 59.05023956298828, 61.02949905395508, 68.99819946289062, 71.01384735107422, 73.02950286865234, 75.04515075683594, 83.01384735107422, 85.02950286865234, 87.04515075683594, 99.04515075683594, 101.06079864501953, 103.07644653320312, 155.10775756835938, 169.12339782714844, 179.10775756835938, 181.12339782714844, 183.10267639160156, 183.13905334472656, 185.11831665039062, 187.13397216796875, 193.12339782714844, 197.11831665039062, 199.13397216796875, 205.12339782714844, 207.10267639160156, 207.13905334472656, 209.11831665039062, 209.15469360351562, 211.17034912109375, 213.1496124267578, 219.13905334472656, 221.11831665039062, 221.15469360351562, 223.13397216796875, 225.1496124267578, 233.11831665039062, 235.13397216796875, 237.1132354736328, 237.1496124267578, 239.16526794433594, 247.13397216796875, 249.1132354736328, 249.1496124267578, 251.12887573242188, 251.16526794433594, 253.14453125, 261.1496276855469, 263.1288757324219, 265.14453125, 267.1601867675781, 269.1394348144531, 269.17584228515625, 277.14453125, 279.1601867675781, 281.1394348144531, 293.1394348144531, 295.15509033203125, 297.1707458496094 ]
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10-20-40
cfm-predict 4
true
COC(=O)C1=CC2C(C(C)CO)CCC(O)(CO)C2CC1
[M-H]-
Cadinane sesquiterpenoids
706.40033
1
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35(NCE)
LC-ESI-ITFT
false
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O
[M+H]+
Open-chain polyketides
591.171936
-1
[ 151.0111846923828, 211.03892517089844, 212.03762817382812, 239.0324249267578, 240.04302978515625, 268.0351257324219, 269.0405578613281, 270.0345458984375, 271.04827880859375, 283.0622863769531, 284.06854248046875, 285.065185546875, 290.05340576171875 ]
[ 0.007007007021456957, 0.013013012707233429, 0.008008007891476154, 0.013013012707233429, 0.018018018454313278, 1, 0.1601601541042328, 0.014014014042913914, 0.006006006151437759, 0.18318317830562592, 0.014014014042913914, 0.005005004815757275, 0.007007007021456957 ]
6V
LC-ESI-QTOF
false
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)cc1
[M-H]-
Flavones
253.087021
-1
[ 53.00328826904297, 89.0396728515625, 91.0553207397461, 107.05023956298828, 117.07096862792969, 119.05023956298828, 127.0553207397461, 131.0502471923828, 141.0709686279297, 143.0866241455078, 145.06588745117188, 147.04515075683594, 149.06080627441406, 157.06588745117188, 165.0709686279297, 167.0502471923828, 167.0866241455078, 169.06588745117188, 171.08154296875, 173.09718322753906, 181.06588745117188, 193.06588745117188, 195.08154296875, 199.07644653320312, 201.05572509765625, 201.09210205078125, 209.06080627441406, 223.07644653320312, 225.09210205078125, 227.0713653564453, 251.0713653564453, 253.08702087402344 ]
[ 0.0024176042061299086, 0.0005427274736575782, 0.004193802829831839, 0.0039964476600289345, 0.006414051633328199, 0.011791987344622612, 0.002072232076898217, 0.004637852776795626, 0.1814189851284027, 0.043911583721637726, 0.0004933885647915304, 0.002664298517629504, 0.0005427274736575782, 0.04317150264978409, 0.27871522307395935, 0.0031083482317626476, 0.042135387659072876, 0.06937043368816376, 0.06813696771860123, 0.0016775212716311216, 0.021807774901390076, 0.04524373263120651, 0.8041247129440308, 0.11234458535909653, 0.003651075530797243, 0.011742648668587208, 0.01445628609508276, 0.08293861895799637, 0.04243141785264015, 0.0055259522050619125, 0.007844878360629082, 1 ]
10-20-40
cfm-predict 4
true
COC(=O)c1ccc2c(C)cc3occ(C)c3cc1-2
[M-H]-
null
471.346893
1
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10-20-40
cfm-predict 4
true
CC1(C)CC2=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O
[M+H]+
Oleanane triterpenoids
343.186005
1
[ 82.64043426513672, 85.4332046508789, 85.44059753417969, 85.45459747314453, 88.55938720703125, 88.5838623046875, 88.58971405029297, 88.59516906738281, 88.6073989868164, 88.61308288574219, 88.61837005615234, 88.62451171875, 88.63792419433594, 88.64347839355469, 88.65078735351562, 88.66930389404297, 88.67733764648438, 88.6821517944336, 88.69515228271484, 88.70578002929688, 88.70929718017578, 88.72057342529297, 88.73130798339844, 88.74591064453125, 88.77027893066406, 88.79483795166016, 88.81861877441406, 88.9059829711914, 88.91814422607422, 94.01516723632812, 123.68551635742188, 123.7265853881836, 123.73657989501953, 123.76513671875, 123.77930450439453, 123.79856872558594, 123.81621551513672, 123.82600402832031, 123.84066009521484, 123.85165405273438, 123.86062622070312, 123.88202667236328, 123.89855194091797, 123.91699981689453, 123.91972351074219, 124.0269546508789, 127.5479736328125, 131.1357879638672, 131.27793884277344, 132.14056396484375, 135.373291015625, 144.2218780517578, 157.47445678710938, 184.14268493652344, 184.80819702148438, 184.82911682128906, 184.879638671875, 184.90185546875, 184.92172241210938, 184.95718383789062, 184.9788360595703, 185.00369262695312, 185.03965759277344, 185.0652618408203, 185.0958709716797, 185.11231994628906, 185.17068481445312, 185.18516540527344, 185.20555114746094, 185.24282836914062, 192.37074279785156, 200.0364990234375, 200.97279357910156, 208.9276580810547, 250.66421508789062, 253.6358642578125, 263.986328125, 271.271728515625, 279.1999816894531, 279.3721008300781, 283.6947326660156, 284.1894226074219, 289.98370361328125, 305.5886535644531, 305.794921875, 305.8248596191406, 341.7022399902344, 341.759765625, 343.8721618652344, 354.3135681152344 ]
[ 0.16553743183612823, 0.19605925679206848, 0.5717777013778687, 0.17809045314788818, 0.18024158477783203, 0.3326622247695923, 0.5560351610183716, 0.5327685475349426, 0.2554613947868347, 0.3075220286846161, 0.1736920028924942, 0.5247939825057983, 0.44283610582351685, 0.28759506344795227, 0.3075881898403168, 0.3989183306694031, 0.14095142483711243, 0.2400101274251938, 0.4484139084815979, 0.20770646631717682, 0.1640206128358841, 0.4711095094680786, 0.1930842101573944, 0.279766708612442, 0.2496197372674942, 0.16001857817173004, 0.14003247022628784, 0.21280859410762787, 0.14476005733013153, 0.17670443654060364, 0.20098358392715454, 0.3551473021507263, 0.3010334372520447, 0.2879537045955658, 0.22733339667320251, 0.2652966380119324, 0.24627076089382172, 0.2663566470146179, 0.27964162826538086, 0.19650517404079437, 0.2230888456106186, 0.17250508069992065, 0.18062084913253784, 0.13643190264701843, 0.13782131671905518, 0.13825495541095734, 0.13829836249351501, 0.13857853412628174, 0.16090282797813416, 0.12957251071929932, 0.13670212030410767, 0.13227961957454681, 0.14132849872112274, 0.1478438824415207, 0.30280420184135437, 0.21938295662403107, 0.5220510959625244, 0.3468858003616333, 0.29634425044059753, 0.24437269568443298, 0.4717923700809479, 0.1620810627937317, 0.2664533257484436, 0.27073052525520325, 0.23245841264724731, 0.29835858941078186, 0.1696905493736267, 0.21434162557125092, 0.1562483012676239, 0.12634892761707306, 0.20567642152309418, 0.19884328544139862, 0.23086054623126984, 0.13128496706485748, 0.15587687492370605, 0.15041378140449524, 0.15453475713729858, 0.3289966881275177, 0.14724886417388916, 0.15989618003368378, 1, 0.16072988510131836, 0.1403399407863617, 0.20698849856853485, 0.1553676873445511, 0.15252907574176788, 0.18077710270881653, 0.8738493919372559, 0.1922471523284912, 0.4173619747161865 ]
null
Orbitrap
false
CCC(=O)N1CCCC1C(=O)O
[2M+H]+
Dipeptides
268.075104
1
[ 54.0348014831543, 65.03939819335938, 68.05030059814453, 69.05809783935547, 70.06600189208984, 79.01860046386719, 80.05020141601562, 83.06109619140625, 92.05010223388672, 93.05789947509766, 96.04499816894531, 108.0448989868164, 110.06050109863281, 111.05570220947266, 112.0634994506836, 113.07140350341797, 120.05590057373047, 140.0166015625, 156.0113067626953 ]
[ 0.024024024605751038, 0.7607607841491699, 0.030030030757188797, 0.053053051233291626, 0.2702702581882477, 0.004004003945738077, 0.17817817628383636, 0.005005004815757275, 1, 0.011011010967195034, 0.004004003945738077, 0.7667667865753174, 0.182182177901268, 0.060060061514377594, 0.06906907260417938, 0.32832834124565125, 0.01001000963151455, 0.036036036908626556, 0.006006006151437759 ]
75% (nominal)
LC-ESI-QFT
false
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C
[M+H]+
null
707.321472
1
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10-20-40
cfm-predict 4
true
COC(=O)CC1C2(C)C3=C(C)C(c4ccoc4)CC3OC2C2OCC3(C)C(OC(=O)c4ccccc4)CC(OC(=O)C=Cc4ccccc4)C1(C)C23
[M+H]+
Limonoids
237.184906
1
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10-20-40
cfm-predict 4
true
CCCCCCC=CC=CC=CCC(=O)OC
[M+H]+
Wax monoesters
526.228271
1
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45HCD
ESI-QFT
false
CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)C=Cc3ccc(O)cc3)C12
[M+H4N]+
Iridoids monoterpenoids
247.179993
1
[ 70.06520080566406, 82.06510162353516, 84.08080291748047, 96.08080291748047, 98.09639739990234, 108.08080291748047, 110.05999755859375, 110.09649658203125, 112.07540130615234, 112.11199951171875, 122.05989837646484, 122.09619903564453, 124.11219787597656, 134.0596923828125, 134.09649658203125, 136.1121063232422, 138.1278076171875, 146.05979919433594, 148.07550048828125, 148.1121063232422, 149.08340454101562, 149.1199951171875, 150.0915985107422, 150.12770080566406, 152.14340209960938, 160.07589721679688, 162.09140014648438, 162.12789916992188, 164.10679626464844, 174.09080505371094, 174.12759399414062, 176.1071014404297, 179.154296875, 186.09120178222656, 188.10670471191406, 191.11729431152344, 202.122802734375, 216.1376953125, 227.1540985107422, 228.13819885253906, 229.16990661621094, 230.15469360351562, 245.16490173339844, 247.18040466308594 ]
[ 0.01630273275077343, 0.018762316554784775, 0.02308257669210434, 0.6491007208824158, 0.07250458747148514, 0.08452283591032028, 0.04700416699051857, 0.024860326200723648, 0.007432407699525356, 0.009460018947720528, 0.023734599351882935, 0.030628804117441177, 0.008871952071785927, 0.009449179284274578, 0.021239787340164185, 1, 0.0682520866394043, 0.014283793978393078, 0.039141952991485596, 0.06490524858236313, 0.011314733885228634, 0.020291833207011223, 0.024002889171242714, 0.2480054497718811, 0.03692030534148216, 0.017215998843312263, 0.021126508712768555, 0.015598136931657791, 0.011249152012169361, 0.015000315383076668, 0.007546768989413977, 0.019377483054995537, 0.857852578163147, 0.0062671140767633915, 0.01080742385238409, 0.014915763400495052, 0.011901174671947956, 0.008842142298817635, 0.023655468598008156, 0.01881163939833641, 0.02123165689408779, 0.01447999756783247, 0.41858553886413574, 0.7481415271759033 ]
null
Hybrid FT
false
O=C1C=CCC2C3CCCN4CCCC(CN12)C34
[M+H]+
Quinolizidine alkaloids
1,460.057739
1
[ 43.054229736328125, 55.054229736328125, 57.069881439208984, 59.08552932739258, 69.06987762451172, 71.08553314208984, 73.10118103027344, 79.05422973632812, 83.08553314208984, 85.10118103027344, 87.11682891845703, 93.06987762451172, 95.08553314208984, 97.10118103027344, 98.98416900634766, 99.11682891845703, 101.13247680664062, 107.08553314208984, 109.10118103027344, 111.11682891845703, 113.13247680664062, 115.14813232421875, 119.08553314208984, 121.10118103027344, 123.11682891845703, 125.13247680664062, 127.14813232421875, 129.1637725830078, 133.10118103027344, 135.11683654785156, 137.13247680664062, 139.14813232421875, 141.1637725830078, 151.14813232421875, 153.1637725830078, 155.01039123535156, 165.1637725830078, 167.17942810058594, 169.19508361816406, 197.22637939453125, 209.22637939453125, 211.24203491210938, 217.19508361816406, 219.21072387695312, 221.22637939453125, 223.24203491210938, 225.25767517089844, 227.27333068847656, 237.25767517089844, 250.9716339111328, 252.98727416992188, 259.20562744140625, 263.2369384765625, 265.2525939941406, 267.26824951171875, 281.24749755859375, 283.2631530761719, 285.27880859375, 291.23187255859375, 293.24749755859375, 295.2631530761719, 297.27880859375, 299.2944641113281, 307.2631530761719, 309.27880859375, 319.2631530761719, 321.27880859375, 323.2944641113281, 325.31011962890625, 337.2737121582031, 339.28936767578125, 341.3050231933594, 409.33123779296875, 417.24005126953125, 419.2557067871094, 421.2713623046875, 435.2506103515625, 435.3468933105469, 437.2662658691406, 475.3782043457031, 477.3938293457031, 479.313232421875, 479.40948486328125, 495.3081359863281, 561.4877319335938, 571.2431640625, 573.2587890625, 575.2744750976562, 585.5241088867188, 589.2537231445312, 591.2694091796875, 593.5503540039062, 599.50341796875, 601.51904296875, 603.53466796875, 605.5503540039062, 607.5659790039062, 611.5972900390625, 621.5452270507812, 685.5166625976562, 687.5323486328125, 693.448974609375, 695.464599609375, 699.4959106445312, 701.5115966796875, 703.5272216796875, 705.5429077148438, 707.5585327148438, 729.3738403320312, 757.5377807617188, 759.553466796875, 761.569091796875, 811.4520874023438, 837.504150390625, 839.519775390625, 841.535400390625, 849.4677124023438, 851.4833984375, 853.4990234375, 855.5147094726562, 857.5303344726562, 859.5460205078125, 861.5616455078125, 869.5303344726562, 871.5460205078125, 893.5303344726562, 895.5460205078125, 897.5616455078125, 899.5772705078125, 909.5252685546875, 911.5408935546875, 913.5565795898438, 915.5722045898438, 927.5358276367188, 929.5514526367188, 1009.6140747070312, 1011.6296997070312, 1037.6453857421875, 1049.6453857421875, 1051.6610107421875, 1053.6766357421875, 1063.6610107421875, 1069.671630859375, 1077.6766357421875, 1091.6922607421875, 1105.7080078125, 1159.791259765625, 1163.7498779296875, 1163.7862548828125, 1173.7706298828125, 1175.7862548828125, 1177.7655029296875, 1177.8018798828125, 1179.8175048828125, 1181.8331298828125, 1183.848876953125, 1185.864501953125, 1191.7811279296875, 1193.7967529296875, 1195.8125, 1197.828125, 1199.84375, 1201.859375, 1235.807373046875, 1251.838623046875, 1261.822998046875, 1263.838623046875, 1265.854248046875, 1275.838623046875, 1277.854248046875, 1279.8699951171875, 1291.8699951171875, 1293.8856201171875, 1305.8856201171875, 1307.9012451171875, 1317.8856201171875, 1319.9012451171875, 1321.9168701171875, 1323.9324951171875, 1327.9638671875, 1331.9012451171875, 1333.9168701171875, 1335.9324951171875, 1337.9482421875, 1339.9638671875, 1345.9168701171875, 1347.9324951171875, 1349.9482421875, 1359.9324951171875, 1361.9482421875, 1363.9638671875, 1373.9482421875, 1375.9638671875, 1387.9638671875, 1389.9794921875, 1401.9794921875, 1403.9951171875, 1415.9951171875, 1418.0107421875, 1430.0107421875, 1432.0264892578125, 1442.0472412109375, 1444.0264892578125, 1458.0421142578125, 1460.0577392578125 ]
[ 0.04695652052760124, 0.04888888821005821, 0.4971497654914856, 0.04275362193584442, 0.04913043603301048, 0.2689855098724365, 0.04135265573859215, 0.031690821051597595, 0.038260869681835175, 0.0964251235127449, 0.024685990065336227, 0.0419323667883873, 0.026231884956359863, 0.27309179306030273, 0.002512077335268259, 0.045748792588710785, 0.03869565203785896, 0.03130434826016426, 0.04038647189736366, 0.0476328507065773, 0.029516907408833504, 0.06932367384433746, 0.059130433946847916, 0.07323671132326126, 0.15792270004749298, 0.1785024106502533, 0.08004830777645111, 0.10497584193944931, 0.053671497851610184, 0.031111111864447594, 0.11719806492328644, 0.0998067632317543, 0.2228502482175827, 0.026618357747793198, 0.022173913195729256, 0.04115942120552063, 0.011159420013427734, 0.03913043439388275, 0.017729468643665314, 0.015942029654979706, 0.028309179469943047, 0.011400965973734856, 0.014444444328546524, 0.0150241544470191, 0.028840579092502594, 0.06193236634135246, 0.06816425174474716, 0.020386474207043648, 0.009565217420458794, 0.02256038598716259, 0.012173913419246674, 0.024106280878186226, 0.032946858555078506, 0.1439613550901413, 0.0414009653031826, 0.010628019459545612, 0.09101448953151703, 0.0186956524848938, 0.04396135360002518, 0.03864734247326851, 0.03695652261376381, 0.05280193313956261, 0.01304347813129425, 0.036328501999378204, 0.02347826026380062, 0.04719806835055351, 0.18917874991893768, 0.10816425085067749, 0.024541063234210014, 0.03198067471385002, 0.14198067784309387, 0.14251208305358887, 0.016811594367027283, 0.024879226461052895, 0.11647342890501022, 0.16536231338977814, 0.07729468494653702, 0.015700483694672585, 0.058212559670209885, 0.05772946774959564, 0.06628019362688065, 0.016714975237846375, 0.19589371979236603, 0.01792270503938198, 0.030193237587809563, 0.005120772868394852, 0.08323671668767929, 0.11574879288673401, 0.07169082015752792, 0.026570048183202744, 0.03275362402200699, 0.011014493182301521, 0.017053140327334404, 0.020724637433886528, 1, 0.6317874193191528, 0.17096617817878723, 0.026811594143509865, 0.01574879139661789, 0.019999999552965164, 0.0110628018155694, 0.012608695775270462, 0.010483091697096825, 0.005700482986867428, 0.018647342920303345, 0.050966184586286545, 0.013188405893743038, 0.013188405893743038, 0.020483091473579407, 0.5173913240432739, 0.09652174264192581, 0.02618357539176941, 0.025555554777383804, 0.02560386434197426, 0.055024154484272, 0.019565217196941376, 0.015314009971916676, 0.05642512068152428, 0.08932366967201233, 0.21391303837299347, 0.11908212304115295, 0.037584539502859116, 0.037584539502859116, 0.015314009971916676, 0.021690821275115013, 0.06193236634135246, 0.139420285820961, 0.23096618056297302, 0.03241546079516411, 0.04299516975879669, 0.20579710602760315, 0.24613526463508606, 0.03637681156396866, 0.05135265737771988, 0.03869565203785896, 0.002850241493433714, 0.004299516789615154, 0.022850241512060165, 0.022850241512060165, 0.015458936803042889, 0.003285024082288146, 0.004975845571607351, 0.006425120867788792, 0.0021256038453429937, 0.0024637680035084486, 0.0015458937268704176, 0.00048309177509509027, 0.016859903931617737, 0.011690821498632431, 0.020144928246736526, 0.11371980607509613, 0.025024155154824257, 0.5860869288444519, 0.3175845444202423, 0.08130434900522232, 0.062077295035123825, 0.04106280207633972, 0.045072462409734726, 0.03028985485434532, 0.1775362342596054, 0.04975845292210579, 0.06425120681524277, 0.009420289658010006, 0.01632850244641304, 0.03256038576364517, 0.019758453592658043, 0.017632849514484406, 0.03879227116703987, 0.01642512157559395, 0.014927536249160767, 0.03072463721036911, 0.016376812011003494, 0.02676328457891941, 0.0317874401807785, 0.048695653676986694, 0.12560386955738068, 0.21173913776874542, 0.028743961825966835, 0.01995168998837471, 0.018212560564279556, 0.29347825050354004, 0.23613525927066803, 0.03608695790171623, 0.019130434840917587, 0.02666666731238365, 0.11714975535869598, 0.06328502297401428, 0.042463768273591995, 0.07352656871080399, 0.11748792231082916, 0.06951690465211868, 0.10618357360363007, 0.021256038919091225, 0.10990338027477264, 0.026376811787486076, 0.19695651531219482, 0.017874395474791527, 0.10913043469190598, 0.04251207783818245, 0.0764734297990799, 0.12458936870098114, 0.17106279730796814, 0.05758454278111458, 0.06342995166778564, 0.46584540605545044 ]
10-20-40
cfm-predict 4
true
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC
[M+H]+
Glycerophosphoglycerophosphoglycerols
151.039001
-1
[ 54.32871627807617, 61.98711395263672, 69.86572265625, 69.97718048095703, 71.84656524658203, 73.19378662109375, 103.91868591308594, 104.92681884765625, 106.99189758300781, 107.24436950683594, 121.77141571044922, 128.6356201171875, 129.11309814453125, 136.01553344726562, 137.0186004638672, 150.98155212402344, 151.03909301757812 ]
[ 0.005061082076281309, 0.00616092374548316, 0.005374917294830084, 0.015152343548834324, 0.005267106927931309, 0.005082518327981234, 0.007052685599774122, 0.00552467443048954, 0.09226273000240326, 0.004496261477470398, 0.005104211159050465, 0.00524496054276824, 0.005839885678142309, 1, 0.009734035469591618, 0.02091032639145851, 0.2593614161014557 ]
null
Orbitrap
false
COc1cc(C=O)ccc1O
[M-H]-
Cinnamic acids and derivatives
597.103821
-1
[ 41.00328826904297, 51.02402114868164, 57.03459167480469, 63.02402114868164, 65.00328826904297, 65.0396728515625, 67.0189437866211, 68.99819946289062, 77.0396728515625, 79.0189437866211, 83.01384735107422, 93.03459167480469, 95.05023956298828, 97.02950286865234, 107.01384735107422, 109.02950286865234, 111.04515075683594, 125.02442169189453, 133.0294952392578, 135.00877380371094, 137.0244140625, 147.00877380371094, 151.00367736816406, 153.0193328857422, 159.00877380371094, 161.0244140625, 175.00367736816406, 175.04006958007812, 177.0193328857422, 177.05572509765625, 189.0193328857422, 201.0193328857422, 203.03497314453125, 205.05062866210938, 215.03497314453125, 217.01425170898438, 227.03497314453125, 231.0299072265625, 239.03497314453125, 241.05062866210938, 243.0299072265625, 243.0662841796875, 245.04554748535156, 253.05062866210938, 255.0299072265625, 257.0091552734375, 257.0455627441406, 259.0248107910156, 259.0611877441406, 261.04046630859375, 267.0299072265625, 269.0455627441406, 271.0611877441406, 273.00408935546875, 273.04046630859375, 275.0561218261719, 281.0819396972656, 283.0611877441406, 287.0197448730469, 287.0561218261719, 289.0353698730469, 291.0299072265625, 293.0455627441406, 295.0611877441406, 297.04046630859375, 297.07684326171875, 299.0561218261719, 301.0717468261719, 303.051025390625, 305.0666809082031, 307.0611877441406, 309.04046630859375, 309.07684326171875, 311.0561218261719, 311.0924987792969, 313.0353698730469, 323.0561218261719, 325.0717468261719, 327.051025390625, 329.0666809082031, 341.0666809082031, 349.0353698730469, 351.051025390625, 353.0666809082031, 365.0666809082031, 367.08233642578125, 389.0666809082031, 391.08233642578125, 393.06158447265625, 395.0772399902344, 409.0928955078125, 415.08233642578125, 417.0979919433594, 437.0877990722656, 445.0928955078125, 447.0721740722656, 461.0877990722656, 463.10345458984375, 471.0357666015625, 473.0514221191406, 487.06707763671875, 489.0827331542969, 491.0983581542969, 493.114013671875, 501.0827331542969, 503.0619812011719, 503.0983581542969, 513.0827026367188, 515.098388671875, 527.0619506835938, 527.098388671875, 529.07763671875, 529.114013671875, 531.09326171875, 539.098388671875, 541.07763671875, 541.114013671875, 543.09326171875, 553.07763671875, 555.09326171875, 565.041259765625, 567.09326171875, 569.1089477539062, 571.0881958007812, 581.0725708007812, 595.0881958007812, 597.1038208007812 ]
[ 0.10712137818336487, 0.0026630014181137085, 0.02117515727877617, 0.09058500081300735, 0.024310626089572906, 0.03470492362976074, 0.05566532164812088, 0.033759985119104385, 0.022506657987833023, 0.043767716735601425, 0.08177991211414337, 0.2056094855070114, 0.047547463327646255, 0.04793402552604675, 0.08637574315071106, 0.23838157951831818, 0.0893823578953743, 0.11695730686187744, 0.04531397670507431, 0.3802937865257263, 0.4314921498298645, 0.06932394206523895, 0.03311571106314659, 0.00038656473043374717, 0.08495833724737167, 0.0781719759106636, 0.014861266128718853, 0.018125589936971664, 0.0780431255698204, 0.06301005184650421, 0.0006013229140080512, 0.08087792992591858, 0.025813933461904526, 0.02276436798274517, 0.0061420840211212635, 0.04046044126152992, 0.009062794968485832, 0.058843743056058884, 0.08461472392082214, 0.12357185781002045, 0.032256677746772766, 0.010823812335729599, 0.09535263478755951, 0.005669616162776947, 0.029937291517853737, 0.027102483436465263, 0.028004467487335205, 0.043080490082502365, 0.0081178592517972, 0.008203762583434582, 0.2895369827747345, 0.20732754468917847, 0.02727428823709488, 0.07688342779874802, 0.0015033072559162974, 0.009105746634304523, 0.04153423383831978, 0.009878876619040966, 0.07903101295232773, 0.08358388394117355, 0.023666352033615112, 0.013787475414574146, 0.04531397670507431, 0.17425478994846344, 0.11304870992898941, 0.0002577098202891648, 0.054462675005197525, 0.1173868253827095, 0.11631303280591965, 0.04668843001127243, 0.0070440685376524925, 0.010480199009180069, 0.20290352404117584, 0.034318357706069946, 0.03715316578745842, 0.24594107270240784, 0.0012026458280161023, 0.06958165019750595, 0.32922428846359253, 0.10527446120977402, 0.02508375607430935, 0.023494545370340347, 0.11979211121797562, 0.017180655151605606, 0.06558714807033539, 0.08719182014465332, 0.022120092064142227, 0.015033072791993618, 0.03723906725645065, 0.0019757752306759357, 0.022291898727416992, 0.0038656473625451326, 0.01576325111091137, 0.019070526584982872, 0.050210464745759964, 0.04320934787392616, 0.27291470766067505, 0.003479082603007555, 0.04716089740395546, 0.027789708226919174, 0.08968301862478256, 0.08586031943559647, 0.0052400995045900345, 0.006786358542740345, 0.0389571338891983, 0.01541963778436184, 0.023494545370340347, 0.026372304186224937, 0.00047246800386346877, 0.0005583712481893599, 0.20745640993118286, 0.01576325111091137, 0.01000773161649704, 0.011038570664823055, 0.012971393764019012, 0.017438365146517754, 0.03178421035408974, 0.011296280659735203, 0.20586718618869781, 0.09685593843460083, 0.04857829958200455, 0.06794948875904083, 0.20479340851306915, 0.01851215586066246, 0.2361910492181778, 0.05983163043856621, 1 ]
10-20-40
cfm-predict 4
true
COc1cc2c(=O)c3c(O)cc(O)cc3oc2c2c1OC(C)(C=Cc1c(O)cc3oc4c(O)cccc4c(=O)c3c1O)CO2
[M-H]-
Plant xanthones
381.201996
1
[ 50.27143859863281, 82.4072036743164, 84.08110809326172, 89.10563659667969, 91.05422973632812, 92.38482666015625, 104.29920959472656, 114.5625, 118.66575622558594, 128.07054138183594, 129.10171508789062, 130.08621215820312, 157.99159240722656, 220.1325225830078, 237.1592254638672, 281.14886474609375, 337.0716552734375 ]
[ 0.015196340158581734, 0.016423014923930168, 0.1214769184589386, 0.015174693427979946, 1, 0.018320754170417786, 0.018587736412882805, 0.017057999968528748, 0.018861934542655945, 0.028365058824419975, 0.023415064439177513, 0.04137502983212471, 0.01772906444966793, 0.19768230617046356, 0.3874489367008209, 0.945239782333374, 0.04037925973534584 ]
null
Orbitrap
false
CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O
[M+H]+
null
276.170013
1
[ 134.09500122070312, 147.06700134277344, 160.11099243164062, 161.08200073242188, 162.08999633789062, 173.08200073242188, 176.1060028076172, 188.1060028076172, 216.07899475097656, 217.08700561523438, 218.09500122070312, 233.08200073242188, 233.1179962158203, 246.08900451660156, 247.12100219726562, 248.09300231933594, 260.1050109863281, 261.07598876953125, 261.1130065917969, 275.0920104980469, 275.1159973144531, 276.1000061035156, 276.1180114746094, 276.135986328125, 276.1549987792969 ]
[ 0.008999999612569809, 0.1599999964237213, 0.008999999612569809, 0.09000000357627869, 1, 0.09099999815225601, 0.2709999978542328, 0.7440000176429749, 0.11900000274181366, 0.15700000524520874, 0.009999999776482582, 0.010999999940395355, 0.014999999664723873, 0.006000000052154064, 0.004999999888241291, 0.006000000052154064, 0.010999999940395355, 0.03999999910593033, 0.01600000075995922, 0.008999999612569809, 0.1679999977350235, 0.30300000309944153, 0.057999998331069946, 0.06400000303983688, 0.008999999612569809 ]
60
Orbitrap
false
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C
[M+H]+
Pyrroloindole alkaloids
771.465088
1
[ 41.00218963623047, 41.03858184814453, 43.01784133911133, 43.054229736328125, 44.01308822631836, 45.069881439208984, 47.04914093017578, 53.03858184814453, 55.054229736328125, 57.069881439208984, 59.08552932739258, 70.06513214111328, 71.04914093017578, 73.06478881835938, 75.08043670654297, 79.05422973632812, 81.06987762451172, 84.04438781738281, 88.07569122314453, 91.05422973632812, 93.06987762451172, 95.08553314208984, 97.10118103027344, 99.11682891845703, 605.329345703125, 609.3606567382812, 619.344970703125, 621.3606567382812, 623.3762817382812, 626.3184204101562, 628.3341064453125, 639.3136596679688, 640.3341064453125, 641.329345703125, 642.3497314453125, 643.344970703125, 643.38134765625, 645.3606567382812, 647.3762817382812, 653.329345703125, 655.344970703125, 655.38134765625, 657.3606567382812, 657.3970336914062, 659.3762817382812, 661.3919677734375, 671.3399047851562, 671.4126586914062, 673.3555297851562, 679.38134765625, 679.4025268554688, 682.3810424804688, 683.4126586914062, 684.3966674804688, 685.3555297851562, 685.3919677734375, 685.4283447265625, 687.3712158203125, 688.427978515625, 693.4181518554688, 697.3919677734375, 699.4075927734375, 701.4232177734375, 703.4389038085938, 705.4545288085938, 711.4075927734375, 713.3868408203125, 713.4232177734375, 715.4025268554688, 715.4389038085938, 725.4232177734375, 727.4025268554688, 727.4389038085938, 729.4181518554688, 729.4545288085938, 731.4337768554688, 741.4181518554688, 741.4545288085938, 743.4337768554688, 743.47021484375, 745.449462890625, 753.4545288085938, 755.4337768554688, 769.449462890625, 771.465087890625 ]
[ 0.005023912061005831, 0.08453697711229324, 0.016037872061133385, 0.29500991106033325, 0.0014492053305730224, 0.04468383267521858, 0.0027534901164472103, 0.009419835172593594, 0.022221148014068604, 0.04482875391840935, 0.0031399449799209833, 0.004927298054099083, 0.028790879994630814, 0.0030916379764676094, 0.0004830684629268944, 0.007874015718698502, 0.00584512809291482, 0.00265687657520175, 0.004589150194078684, 0.02043379470705986, 0.013139462098479271, 0.0009661369258537889, 0.013767451047897339, 0.03627844154834747, 0.0028501038905233145, 0.0075358678586781025, 0.003333172295242548, 0.003236558521166444, 0.006811265368014574, 0.0011593642411753535, 0.0048306845128536224, 0.018356600776314735, 0.004444229882210493, 0.02458818443119526, 0.012125018052756786, 0.49084585905075073, 0.058209747076034546, 0.16675522923469543, 0.013815757818520069, 0.01400898490101099, 0.014250519685447216, 0.011303802020847797, 0.35737404227256775, 0.07429593056440353, 0.08299116045236588, 0.027969663962721825, 0.045360129326581955, 0.022414376959204674, 0.006956185679882765, 0.007680788170546293, 0.009564755484461784, 0.005217139143496752, 0.14255349338054657, 0.05313752964138985, 0.0171006228774786, 0.08588957041501999, 0.03521569073200226, 0.0051688323728740215, 0.004154388792812824, 0.005265445914119482, 0.0007246026652865112, 0.008936766535043716, 0.16578909754753113, 0.00536205992102623, 0.02226945571601391, 0.019564272835850716, 0.01627940684556961, 0.013622530736029148, 0.011593642644584179, 0.004154388792812824, 0.0059417420998215675, 0.05304091423749924, 0.015458190813660622, 0.11356939375400543, 0.027969663962721825, 0.02275252342224121, 0.01086904015392065, 0.029708709567785263, 0.025022946298122406, 0.04362108185887337, 0.00584512809291482, 0.09777305275201797, 0.008260470815002918, 0.15240809321403503, 1 ]
10-20-40
cfm-predict 4
true
CCCC(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(CC(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)OC1C
[M+H]+
Ahp-containing cyclodepsipeptides
301.112
1
[ 50.01560974121094, 51.02349090576172, 53.03916931152344, 64.28244018554688, 65.03909301757812, 66.82061004638672, 77.03878021240234, 79.05448913574219, 81.03378295898438, 94.17489624023438, 95.0492935180664, 103.05415344238281, 104.06253814697266, 104.78578186035156, 104.7928695678711, 105.06983947753906, 105.34796905517578, 130.05516052246094, 150.12803649902344, 157.9477996826172, 169.01785278320312, 197.04891967773438, 252.0664825439453, 301.1109924316406, 319.0153503417969 ]
[ 0.0003266080457251519, 0.0005600531585514545, 0.0005380354705266654, 0.00022928543330635875, 0.00029849421116523445, 0.00022806621564086527, 0.001584127894602716, 0.03890637680888176, 0.0005658623995259404, 0.000254673941526562, 0.0025053576100617647, 0.02354503981769085, 0.0002943345170933753, 0.0003116187872365117, 0.0008229747763834894, 1, 0.0005521640996448696, 0.0002814251056406647, 0.0002891707408707589, 0.00028974449378438294, 0.00766768679022789, 0.02325759083032608, 0.0002612720709294081, 0.058703526854515076, 0.00028587167616933584 ]
null
Orbitrap
false
CCn1c(SCc2ccc(C)cc2)nc2c(=O)[nH]cnc21
[M+H]+
null
357.206024
1
[ 41.03858184814453, 43.054229736328125, 51.02293014526367, 53.03858184814453, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 65.03858184814453, 67.01783752441406, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.08553314208984, 73.02841186523438, 73.10118103027344, 79.05422973632812, 81.06987762451172, 83.08553314208984, 85.02841186523438, 85.10118103027344, 87.11682891845703, 89.05970764160156, 91.05422973632812, 91.07536315917969, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.02841186523438, 97.06478881835938, 97.10118103027344, 99.04405975341797, 101.05970764160156, 103.05422973632812, 105.06987762451172, 107.08553314208984, 109.06478881835938, 109.10118103027344, 111.0076675415039, 111.04405975341797, 111.08043670654297, 111.11682891845703, 113.02332305908203, 113.13247680664062, 115.03897094726562, 117.05461883544922, 119.07026672363281, 119.08553314208984, 121.02841186523438, 121.10118103027344, 123.04405975341797, 123.11682891845703, 125.13247680664062, 127.14813232421875, 131.04913330078125, 131.0855255126953, 133.06478881835938, 133.10118103027344, 135.0440673828125, 135.0804443359375, 135.11683654785156, 137.0233154296875, 137.09608459472656, 137.13247680664062, 139.03897094726562, 141.05462646484375, 143.0702667236328, 145.10118103027344, 147.00767517089844, 147.0804443359375, 147.11683654785156, 149.0233154296875, 149.09608459472656, 149.13247680664062, 151.03897094726562, 151.1117401123047, 151.14813232421875, 153.1637725830078, 159.11683654785156, 161.09608459472656, 163.03897094726562, 163.1117401123047, 165.0182342529297, 167.0338897705078, 169.04954528808594, 171.065185546875, 173.08084106445312, 173.09608459472656, 173.13247680664062, 175.0753631591797, 175.1117401123047, 175.14813232421875, 177.09100341796875, 177.1273956298828, 177.1637725830078, 179.0338897705078, 181.04954528808594, 183.065185546875, 185.0233154296875, 185.08084106445312, 185.13247680664062, 187.0753631591797, 187.14813232421875, 189.05462646484375, 189.09100341796875, 189.1637725830078, 191.17942810058594, 193.19508361816406, 199.0753631591797, 199.1117401123047, 199.14813232421875, 201.05462646484375, 201.09100341796875, 201.1637725830078, 203.0338897705078, 203.0702667236328, 203.10665893554688, 205.04954528808594, 207.065185546875, 209.08084106445312, 211.09649658203125, 213.05462646484375, 213.1121368408203, 213.1273956298828, 215.0702667236328, 215.14303588867188, 217.08592224121094, 217.15869140625, 219.065185546875, 219.17434692382812, 221.08084106445312, 223.09649658203125, 225.05462646484375, 225.1121368408203, 225.1273956298828, 225.1637725830078, 227.0338897705078, 227.0702667236328, 227.10665893554688, 227.12779235839844, 227.14303588867188, 229.04954528808594, 229.08592224121094, 229.122314453125, 229.15869140625, 229.19508361816406, 231.065185546875, 231.1015625, 231.17434692382812, 233.08084106445312, 233.1899871826172, 235.09649658203125, 237.1121368408203, 239.14303588867188, 241.122314453125, 241.15869140625, 243.065185546875, 243.13795471191406, 243.17434692382812, 245.08084106445312, 245.1899871826172, 247.09649658203125, 247.2056427001953, 249.1121368408203, 251.12779235839844, 253.08592224121094, 253.122314453125, 253.1434326171875, 255.1015625, 255.13795471191406, 257.0808410644531, 257.1172180175781, 257.1535949707031, 259.09649658203125, 259.16925048828125, 261.1849060058594, 265.15869140625, 267.1015625, 267.1743469238281, 269.0808410644531, 269.1172180175781, 269.1535949707031, 271.09649658203125, 271.13287353515625, 271.16925048828125, 273.1121520996094, 273.1849060058594, 275.1277770996094, 277.1434326171875, 281.1172180175781, 281.1535949707031, 283.09649658203125, 283.13287353515625, 283.16925048828125, 285.1121520996094, 285.1849060058594, 287.1277770996094, 287.2005615234375, 289.1434326171875, 291.1590881347656, 295.13287353515625, 295.16925048828125, 297.1121520996094, 297.1485290527344, 297.1849060058594, 299.1277770996094, 299.1641845703125, 301.1434326171875, 309.1849060058594, 311.1277770996094, 311.2005615234375, 313.1434326171875, 313.2162170410156, 315.1590881347656, 317.17474365234375, 321.1849060058594, 323.1641845703125, 329.21112060546875, 339.1954650878906, 341.17474365234375, 355.1903991699219, 357.2060546875 ]
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10-20-40
cfm-predict 4
true
CC(C)=CCCC(C)=CCC=C(C)CC(=O)c1cc(C(=O)O)ccc1O
[M+H]+
Merosesquiterpenoids
495.495789
1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCCCCCCCCC1CCCC(CCCC)S1
[M+H]+
Hydrocarbons
235.169998
-1
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null
ESI-QFT
false
CC1=CC2C(CC1=O)C(C)CC(O)C2C(C)C
[M-H]-
Cadinane sesquiterpenoids
568.429993
1
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3 kV
FAB-EBEB
false
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C
[Cat]+
Carotenoids (C40, β-β)
609.181396
1
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10-20-40
cfm-predict 4
true
COc1cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c2c(c1O)C(=O)c1cc(C)ccc1C2=O
[M+H]+
Anthraquinones and anthrones
693.349182
-1
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10-20-40
cfm-predict 4
true
COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(=O)C(O)C1O
[M-H]-
Cardenolides
179.0578
-1
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[ 0.03099999949336052, 0.029999999329447746, 0.01600000075995922, 0.014000000432133675, 0.859000027179718, 0.014999999664723873, 0.0689999982714653, 0.013000000268220901, 0.17499999701976776, 0.04699999839067459, 0.06800000369548798, 0.09099999815225601, 0.013000000268220901, 0.03099999949336052, 0.013000000268220901, 0.017999999225139618, 0.010999999940395355, 0.013000000268220901, 1, 0.013000000268220901, 0.014999999664723873, 0.017999999225139618, 0.014000000432133675, 0.9449999928474426 ]
20 V
LC-ESI-QTOF
false
Cn1c(=O)c2[nH]cnc2n(C)c1=O
[M-H]-
Purine alkaloids
313.17981
1
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10-20-40
cfm-predict 4
true
CC1=CC2=CC(C)C(=O)C=CC(C)(C)C=C3OC2(C1)C(=O)C3C
[M+H]+
Jatrophane diterpenoids
441.430237
1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)O
[M+H]+
Hydroxy fatty acids
473.362549
1
[ 95.0790023803711, 109.10399627685547, 119.0739974975586, 119.08499908447266, 121.10099792480469, 123.11000061035156, 133.10000610351562, 145.0959930419922, 145.10699462890625, 147.1199951171875, 155.36900329589844, 157.09800720214844, 159.12100219726562, 159.14500427246094, 161.13499450683594, 163.11199951171875, 163.14199829101562, 173.14100646972656, 177.16099548339844, 178.16099548339844, 179.13999938964844, 186.1230010986328, 187.14999389648438, 189.16400146484375, 190.16900634765625, 191.17999267578125, 201.16200256347656, 201.1750030517578, 203.16600036621094, 203.17999267578125, 204.17300415039062, 205.13800048828125, 205.16000366210938, 205.19000244140625, 206.16000366210938, 207.1739959716797, 213.13600158691406, 213.16400146484375, 215.18299865722656, 221.18899536132812, 223.17300415039062, 249.1820068359375, 255.21600341796875, 263.2040100097656, 285.2510070800781, 295.2439880371094, 306.40899658203125, 313.22601318359375, 320.781005859375, 391.32501220703125, 391.3489990234375, 409.25201416015625, 409.3399963378906, 409.3550109863281, 410.3429870605469, 410.3559875488281, 410.3659973144531, 411.33599853515625, 411.35198974609375, 427.3550109863281, 437.34100341796875, 438.32501220703125, 438.3420104980469, 455.3340148925781, 455.3580017089844, 456.3290100097656, 456.3429870605469, 456.3659973144531, 457.37799072265625, 459.3680114746094, 468.3900146484375, 472.3399963378906, 473.3139953613281, 473.3320007324219, 473.3580017089844 ]
[ 0.050999999046325684, 0.05900000035762787, 0.03700000047683716, 0.05299999937415123, 0.08399999886751175, 0.03700000047683716, 0.03700000047683716, 0.04100000113248825, 0.04100000113248825, 0.04100000113248825, 0.04100000113248825, 0.04100000113248825, 0.03500000014901161, 0.050999999046325684, 0.04100000113248825, 0.14499999582767487, 0.03700000047683716, 0.039000000804662704, 0.10999999940395355, 0.03700000047683716, 0.054999999701976776, 0.03700000047683716, 0.14499999582767487, 0.28999999165534973, 0.0860000029206276, 0.09000000357627869, 0.04100000113248825, 0.07599999755620956, 0.04699999839067459, 0.18400000035762787, 0.0729999989271164, 0.1120000034570694, 1, 0.04899999871850014, 0.1120000034570694, 0.17599999904632568, 0.04100000113248825, 0.10400000214576721, 0.054999999701976776, 0.03500000014901161, 0.0689999982714653, 0.11999999731779099, 0.03500000014901161, 0.03700000047683716, 0.03500000014901161, 0.04100000113248825, 0.07100000232458115, 0.03700000047683716, 0.04100000113248825, 0.0430000014603138, 0.03500000014901161, 0.04699999839067459, 0.10000000149011612, 0.25699999928474426, 0.04100000113248825, 0.11400000005960464, 0.04699999839067459, 0.039000000804662704, 0.08399999886751175, 0.09399999678134918, 0.30799999833106995, 0.03700000047683716, 0.1550000011920929, 0.039000000804662704, 0.3529999852180481, 0.09399999678134918, 0.10599999874830246, 0.03700000047683716, 0.03700000047683716, 0.03500000014901161, 0.03500000014901161, 0.03700000047683716, 0.0430000014603138, 0.039000000804662704, 0.3059999942779541 ]
10 eV
LC-ESI-QTOF
false
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C
[M+H]+
Ursane and Taraxastane triterpenoids
463.096985
-1
[ 150.80999755859375, 178.83999633789062, 243.92999267578125, 270.92999267578125, 287.9100036621094 ]
[ 0.08379931002855301, 0.3051067292690277, 0.019134119153022766, 1, 0.0963602215051651 ]
null
Ion Trap
false
CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
[M-H]-
Flavonols
463.123993
1
[ 60.53902816772461, 61.727901458740234, 62.02077102661133, 62.96717071533203, 180.51861572265625, 184.81796264648438, 258.053955078125, 286.046875, 301.0703430175781, 302.4352111816406, 463.123046875 ]
[ 0.00038007853436283767, 0.0004660151607822627, 0.00038718405994586647, 0.00040648962021805346, 0.00042713587754406035, 0.00041600834811106324, 0.0010441099293529987, 0.05234586074948311, 1, 0.0004796899447683245, 0.24613147974014282 ]
null
Orbitrap
false
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O
[M+H]+
Flavones
132.065994
1
[ 50.78593063354492, 53.78765869140625, 55.934661865234375, 57.03376007080078, 76.03933715820312, 77.29305267333984, 78.44123077392578, 86.06004333496094, 92.70401000976562, 95.75267028808594, 99.78739929199219, 110.59557342529297, 116.17854309082031, 121.2729263305664, 124.8727035522461, 124.88442993164062, 132.06556701660156 ]
[ 0.006000000052154064, 0.006000000052154064, 0.010999999940395355, 0.36400002241134644, 1, 0.006000000052154064, 0.006000000052154064, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.006000000052154064, 0.006000000052154064, 0.007000000216066837, 0.007000000216066837, 0.006000000052154064, 0.006000000052154064, 0.010999999940395355 ]
null
Orbitrap
false
CCC(=O)NCC(=O)O
[M+H]+
Branched fatty acids
131.106659
1
[ 27.022930145263672, 29.00218963623047, 31.017839431762695, 39.02293014526367, 41.03858184814453, 43.054229736328125, 44.997108459472656, 45.03348922729492, 45.069881439208984, 47.012760162353516, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.012760162353516, 59.04914093017578, 59.08552932739258, 61.064788818359375, 69.03349304199219, 71.04914093017578, 73.02841186523438, 73.06478881835938, 75.08043670654297, 85.02841186523438, 85.06478881835938, 87.04405975341797, 87.08043670654297, 89.05970764160156, 91.07536315917969, 97.06478881835938, 101.05970764160156, 103.07536315917969, 105.09101104736328, 113.0960922241211, 115.07536315917969, 129.09100341796875, 131.10665893554688 ]
[ 0.0013333333190530539, 0.0017999999690800905, 0.0010333333630114794, 0.0027666667010635138, 0.12226666510105133, 1, 0.010833333246409893, 0.003966666758060455, 0.0075333332642912865, 0.002033333294093609, 0.009100000374019146, 0.06239999830722809, 0.0063333334401249886, 0.04560000076889992, 0.004033333156257868, 0.012966666370630264, 0.0006333333440124989, 0.009133333340287209, 0.006500000134110451, 0.47563332319259644, 0.013833333738148212, 0.02459999918937683, 0.006466666702181101, 0.00139999995008111, 0.012966666370630264, 0.010400000028312206, 0.0063666668720543385, 0.09759999811649323, 0.0026666666381061077, 0.007633333560079336, 0.018133332952857018, 0.008500000461935997, 0.0020000000949949026, 0.01576666720211506, 0.004166666883975267, 0.0004666666791308671, 0.00930000003427267 ]
10-20-40
cfm-predict 4
true
CCCOC(=O)C(C)C
[M+H]+
Wax monoesters
419.171143
-1
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10-20-40
cfm-predict 4
true
CCC(C)C1(O)OC2CC3(C)OC(=CC3=O)C(COC(C)=O)=CC3OC(=O)C1(C)C32
[M-H]-
null
169.077118
-1
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10-20-40
cfm-predict 4
true
Cc1ccc(-c2cccnc2)nc1
[M-H]-
Pyridine alkaloids
471.347992
-1
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10-20-40
cfm-predict 4
true
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(CO)C(O)C(C)(C)C5CCC43C)C12
[M-H]-
Abeolupane triterpenoids