precursor_mz
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0.0009820000268518925, 0.00016816999414004385, 0.00006268000288400799, 0.0005193200195208192, 0.003923910204321146, 0.00015823000285308808, 0.0000866900008986704, 0.0006740600219927728, 0.0011675700079649687, 0.0001994500053115189, 0.002963149920105934, 0.001896440051496029, 0.00018150999676436186, 0.0008158800192177296, 0.008769179694354534, 0.018088480457663536, 0.00008897999941837043, 0.0009724799892865121, 0.0016184600535780191, 0.08006151020526886, 0.0031036799773573875, 0.08568751066923141, 0.0007063599769026041, 0.17634029686450958, 0.0894438773393631, 0.05620884150266647, 0.0025136200711131096, 0.00007113000174285844, 0.000072900002123788, 0.08526305854320526, 0.08949126303195953, 0.1729995161294937, 0.08638651669025421, 0.010902670212090015, 0.05094264820218086, 0.011748390272259712, 0.00214431993663311, 0.00008246999641414732, 0.03423156961798668, 0.01298161968588829, 0.006509509868919849, 0.00008058000094024464, 0.0004269499913789332, 0.009008229710161686, 0.0009008399792946875, 0.000857160019222647, 0.00016500000492669642, 0.0010505500249564648, 0.011128069832921028, 0.03114956058561802, 0.08562455326318741, 0.07306219637393951, 0.018854940310120583, 0.0016940999776124954, 0.06184738129377365, 0.00007416999869747087, 0.0037141600623726845, 0.005278139840811491, 0.11058872193098068, 0.014419269748032093, 0.008602320216596127, 0.009513209573924541, 0.00011464000272098929, 0.008146570064127445, 0.0002653099945746362, 0.0039306702092289925, 0.0009526999783702195, 0.0041523100808262825, 0.0009627700201235712, 0.00046226000995375216, 0.04702198877930641, 0.0008516699890606105, 0.00039701000787317753, 0.001897339941933751, 0.00008871000318322331, 0.00013046999811194837, 0.0006994500290602446, 0.00007524000102421269, 0.0008356000180356205, 0.0004636599915102124, 0.0005426499992609024, 0.006227139849215746, 0.057339660823345184, 0.006852579768747091, 0.00313740991987288, 0.0008545499877072871, 0.009961830452084541, 0.001449930015951395, 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0.0012151399860158563, 0.26252394914627075, 0.0016986499540507793, 0.02402259036898613, 0.02769389934837818, 0.007780760060995817, 0.12837210297584534, 0.11336127668619156, 0.22307996451854706 ]
null
ESI-QFT
false
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)C2CCC2(C)C(C(=O)O)OC(=O)C4OC423)C1(C)C
[M+K]+
Limonoids
359.148926
1
[ 39.02293014526367, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 55.054229736328125, 57.03348922729492, 57.069881439208984, 59.08552932739258, 67.01783752441406, 69.03349304199219, 71.04914093017578, 81.03349304199219, 83.04914093017578, 85.02841186523438, 85.06478881835938, 87.08043670654297, 89.0960922241211, 97.02841186523438, 99.04405975341797, 101.05970764160156, 103.07536315917969, 107.04914093017578, 115.07536315917969, 117.09101104736328, 119.10665893554688, 121.02841186523438, 123.04405975341797, 125.02332305908203, 125.0960922241211, 127.03897094726562, 127.11174011230469, 131.04913330078125, 133.02841186523438, 133.06478881835938, 135.0440673828125, 137.05970764160156, 139.0753631591797, 141.09100341796875, 143.10665893554688, 145.122314453125, 147.0440673828125, 149.05970764160156, 155.10665893554688, 157.122314453125, 159.0440673828125, 161.05970764160156, 165.05462646484375, 165.09100341796875, 169.08592224121094, 171.1015625, 175.03897094726562, 177.05462646484375, 179.0702667236328, 181.08592224121094, 183.1015625, 185.11721801757812, 189.05462646484375, 191.0702667236328, 201.05462646484375, 203.0338897705078, 203.0702667236328, 205.04954528808594, 205.08592224121094, 211.0753631591797, 213.05462646484375, 213.09100341796875, 215.0338897705078, 215.0702667236328, 217.04954528808594, 219.065185546875, 221.08084106445312, 225.05462646484375, 227.0702667236328, 229.08592224121094, 235.09649658203125, 237.1121368408203, 239.0338897705078, 239.0702667236328, 239.12779235839844, 241.04954528808594, 243.065185546875, 245.08084106445312, 247.09649658203125, 255.065185546875, 257.0808410644531, 271.0600891113281, 273.07574462890625, 275.0914001464844, 301.0706481933594, 301.1070556640625, 303.0863037109375, 303.1227111816406, 305.1383361816406, 307.15399169921875, 315.1227111816406, 315.1590881347656, 317.1383361816406, 327.1227111816406, 329.1383361816406, 331.15399169921875, 341.1383361816406, 343.11761474609375, 357.1332702636719, 359.1488952636719 ]
[ 0.028564846143126488, 0.10734853893518448, 0.06864777952432632, 0.03656991571187973, 0.012900253757834435, 0.043595947325229645, 0.008753743022680283, 0.8428357243537903, 0.013073024339973927, 0.06559548527002335, 0.13942639529705048, 0.012497120536863804, 1, 0.4567495882511139, 0.009502418339252472, 0.07475236058235168, 0.0032826538663357496, 0.02816171385347843, 0.012612300924956799, 0.08742225170135498, 0.018774475902318954, 0.007198802195489407, 0.017449896782636642, 0.005355909001082182, 0.003973738756030798, 0.00011518083192640916, 0.1283690333366394, 0.0013245795853435993, 0.04071642458438873, 0.011345311999320984, 0.06363741308450699, 0.017277125269174576, 0.1211126446723938, 0.011690855026245117, 0.041061967611312866, 0.022575443610548973, 0.008120249025523663, 0.0014397604390978813, 0.0017277124570682645, 0.0014973508659750223, 0.0006910850061103702, 0.27574291825294495, 0.09583045542240143, 0.018832067027688026, 0.007544344756752253, 0.0491822175681591, 0.019580742344260216, 0.012497120536863804, 0.027009906247258186, 0.004837594926357269, 0.011633263900876045, 0.6873992085456848, 0.06617139279842377, 0.006162174511700869, 0.04071642458438873, 0.08690393716096878, 0.015376641415059566, 0.32642248272895813, 0.028219304978847504, 0.054595716297626495, 0.036915458738803864, 0.015146279707551003, 0.03121400624513626, 0.007198802195489407, 0.014685556292533875, 0.00408891960978508, 0.04111955687403679, 0.28685787320137024, 0.018083391711115837, 0.10038010030984879, 0.030407739803195, 0.0006910850061103702, 0.0429624505341053, 0.043826308101415634, 0.08235429972410202, 0.010308684781193733, 0.0204445980489254, 0.08638562262058258, 0.34358441829681396, 0.015491821803152561, 0.04958534985780716, 0.034611839801073074, 0.12491361796855927, 0.008005067706108093, 0.17150425910949707, 0.7754549384117126, 0.0010942178778350353, 0.003916148561984301, 0.05142824351787567, 0.0020732549019157887, 0.008465791121125221, 0.0012093987315893173, 0.017277125269174576, 0.027470629662275314, 0.0026491591706871986, 0.0230361670255661, 0.01301543414592743, 0.01266989205032587, 0.0010366274509578943, 0.010596636682748795, 0.07676802575588226, 0.11402902752161026, 0.04797281697392464, 0.008811334148049355, 0.6331490278244019 ]
10-20-40
cfm-predict 4
true
C=C(COC(=O)C(C)(C)C)C1OC1c1c(OC)ccc2ccc(=O)oc12
[M+H]+
Simple coumarins
115.040001
-1
[ 53.96870040893555, 59.31719970703125, 69.2948989868164, 71.05010223388672, 87.04509735107422, 110.39230346679688, 144.4698944091797, 201.07139587402344, 201.28770446777344, 202.87510681152344 ]
[ 0.012799550779163837, 0.012344146147370338, 0.011996348388493061, 1, 0.06735559552907944, 0.01546778716146946, 0.013835628516972065, 0.025701558217406273, 0.06956791132688522, 0.07298245280981064 ]
null
Orbitrap
false
CC(C)C(=O)C(=O)O
[M-H]-
Branched fatty acids
853.727966
1
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0.01688883826136589, 0.0452440120279789, 0.1860031634569168, 0.0326479896903038, 0.0786827802658081, 0.018187979236245155, 0.04727745056152344, 0.04196791723370552, 0.09246497601270676, 0.014234071597456932, 0.03976502642035484, 0.03581111505627632, 0.07422051578760147, 0.06625621020793915, 0.07258246839046478, 0.058122459799051285, 0.06410980224609375, 0.06857207417488098, 0.057049255818128586, 0.05134432762861252, 0.07190465182065964, 0.11387257277965546, 0.26406461000442505, 0.03846588358283043, 0.022819701582193375, 0.028807049617171288, 0.028807049617171288, 0.24293944239616394, 0.1809760481119156, 0.20560325682163239, 0.10596475005149841, 0.05484636127948761, 0.028863534331321716, 0.14194531738758087, 0.07580208033323288, 0.1025192067027092, 0.1471983790397644, 0.07128332555294037, 0.07693176716566086, 0.012765476480126381, 0.2767171263694763, 0.1166967898607254, 0.0942159965634346, 0.0250225942581892, 0.0250225942581892, 0.13149571418762207, 0.14781969785690308, 0.26140984892845154, 0.10398779809474945, 0.056145504117012024, 0.18775418400764465, 0.18142792582511902, 0.05699276924133301, 0.24988703429698944, 0.13753953576087952, 0.15239493548870087, 0.8814957141876221 ]
10-20-40
cfm-predict 4
true
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCC
[M+H]+
Triacylglycerols
802.418518
-1
[ 41.00328826904297, 42.03491973876953, 56.05057144165039, 58.066219329833984, 59.013851165771484, 61.02949905395508, 64.01927185058594, 66.03491973876953, 68.05056762695312, 70.06622314453125, 72.08187103271484, 78.03491973876953, 80.05056762695312, 82.06622314453125, 84.08187103271484, 86.09751892089844, 176.10809326171875, 178.1237335205078, 305.16595458984375, 347.1401062011719, 349.15576171875, 351.1714172363281, 353.18707275390625, 355.2027282714844, 359.1401062011719, 361.15576171875, 363.1714172363281, 365.18707275390625, 367.2027282714844, 369.2183837890625, 440.2554931640625, 655.2926025390625, 657.3082275390625, 659.3239135742188, 661.3395385742188, 669.3082275390625, 671.3239135742188, 673.3395385742188, 675.3187866210938, 675.3551635742188, 677.33447265625, 677.370849609375, 679.386474609375, 685.3031616210938, 687.3187866210938, 689.33447265625, 699.3187866210938, 701.298095703125, 701.33447265625, 703.313720703125, 712.3504638671875, 714.3660888671875, 715.313720703125, 715.35009765625, 716.3817138671875, 717.329345703125, 718.3973999023438, 719.3450317382812, 721.3606567382812, 723.3763427734375, 728.3817138671875, 729.329345703125, 731.3450317382812, 733.3606567382812, 735.3763427734375, 737.3919677734375, 740.3817138671875, 742.3973999023438, 744.3402709960938, 744.4130249023438, 746.3558959960938, 748.37158203125, 750.38720703125, 758.3558959960938, 758.4287109375, 760.407958984375, 770.392333984375, 772.37158203125, 772.407958984375, 774.38720703125, 774.423583984375, 776.4028930664062, 784.407958984375, 786.38720703125, 800.4028930664062, 802.4185180664062 ]
[ 0.004688688088208437, 0.012503167614340782, 0.03573540598154068, 0.02686491422355175, 0.0179099440574646, 0.0053645349107682705, 0.0053645349107682705, 0.004857649561017752, 0.0038438793271780014, 0.005998141597956419, 0.0010982512030750513, 0.02158486098051071, 0.016304807737469673, 0.003463715547695756, 0.00435076467692852, 0.004139562603086233, 0.008110162802040577, 0.007138633169233799, 0.02673819288611412, 0.006842949893325567, 0.03915688022971153, 0.003674917621538043, 0.009546337649226189, 0.005829179659485817, 0.004646447487175465, 0.014657430350780487, 0.014066063798964024, 0.009799780324101448, 0.00447748601436615, 0.006209343671798706, 0.006420545745640993, 0.09415392577648163, 0.42734646797180176, 0.15768353641033173, 0.04967474937438965, 0.05917884781956673, 0.19747401773929596, 0.2071048468351364, 0.0042662834748625755, 0.07307595014572144, 0.011658359318971634, 0.014784151688218117, 0.014403987675905228, 0.005829179659485817, 0.00038016389589756727, 0.00025344258756376803, 0.002956830197945237, 0.006420545745640993, 0.003928360063582659, 0.00042240432230755687, 0.009715299122035503, 0.12068091332912445, 0.016220325604081154, 0.005322294309735298, 0.07565261423587799, 0.12866435945034027, 0.024921854957938194, 0.006800709757953882, 0.0064627863466739655, 0.011996283195912838, 0.03928360342979431, 0.011785080656409264, 0.06581059098243713, 0.01317901536822319, 0.004181802738457918, 0.02711835689842701, 0.00447748601436615, 0.01110923383384943, 0.08655064553022385, 0.05727802589535713, 0.09204190224409103, 0.009842020459473133, 0.010940272361040115, 0.01778322272002697, 0.004393004812300205, 0.016009123995900154, 0.028343331068754196, 0.010771309956908226, 0.015164315700531006, 0.05951676890254021, 0.03408803045749664, 0.0053645349107682705, 0.019472839310765266, 0.008490326814353466, 0.11105009913444519, 1 ]
10-20-40
cfm-predict 4
true
CCN(CC)Cc1ccc2c(c1O)N1CC3(CC4CC56CC(=O)OC5CCN5CCC2(C56)C41O)CN1CCC24C(=Nc5ccccc52)C(C(=O)OC)CC2(CCOC32)C14
[M-H]-
Aspidosperma type
413.21698
1
[ 29.0385799407959, 33.03348922729492, 39.02293014526367, 41.03858184814453, 43.01784133911133, 43.054229736328125, 45.03348922729492, 47.04914093017578, 57.03348922729492, 59.04914093017578, 61.064788818359375, 69.06987762451172, 71.04914093017578, 73.06478881835938, 85.02841186523438, 85.06478881835938, 87.04405975341797, 87.08043670654297, 89.05970764160156, 91.07536315917969, 99.08043670654297, 101.0960922241211, 113.05970764160156, 115.07536315917969, 117.09101104736328, 119.10665893554688, 207.065185546875, 209.08084106445312, 211.09649658203125, 249.07574462890625, 251.09140014648438, 253.1070556640625, 263.0914001464844, 265.1070556640625, 267.1227111816406, 269.1383361816406, 271.15399169921875, 277.1070556640625, 279.1227111816406, 281.1383361816406, 283.15399169921875, 285.1696472167969, 293.1019592285156, 295.11761474609375, 297.1332702636719, 299.1488952636719, 301.16455078125, 305.1383361816406, 307.11761474609375, 307.15399169921875, 309.1332702636719, 309.1696472167969, 311.1488952636719, 313.16455078125, 321.1332702636719, 323.1488952636719, 325.16455078125, 327.1802062988281, 329.19586181640625, 335.1488952636719, 337.16455078125, 339.1802062988281, 341.15948486328125, 341.19586181640625, 343.2115173339844, 349.16455078125, 351.1802062988281, 353.15948486328125, 353.19586181640625, 355.1751403808594, 357.1907653808594, 359.2064208984375, 363.1802062988281, 365.15948486328125, 365.19586181640625, 367.1751403808594, 367.2115173339844, 369.1907653808594, 371.2064208984375, 377.19586181640625, 379.1751403808594, 381.1907653808594, 383.1700439453125, 383.2064208984375, 385.1856994628906, 385.2220764160156, 387.20135498046875, 393.1907653808594, 395.2064208984375, 397.1856994628906, 409.1856994628906, 411.20135498046875, 413.21697998046875 ]
[ 0.01634988747537136, 0.010627427138388157, 0.1700388342142105, 0.5117003917694092, 0.005007152911275625, 0.08915798366069794, 0.10979971289634705, 0.0014306152006611228, 0.08997547626495361, 0.2011547088623047, 0.02294093556702137, 0.028407929465174675, 0.06294706463813782, 0.032955240458250046, 0.009503372013568878, 0.02728387527167797, 0.001532802009023726, 0.002197016030550003, 0.00817494373768568, 0.02575107291340828, 0.02304312214255333, 0.005569180473685265, 0.016043327748775482, 0.043889228254556656, 0.00832822360098362, 0.002707950072363019, 0.023962803184986115, 0.04608624428510666, 0.028765583410859108, 0.02457592450082302, 0.01742284931242466, 0.028918864205479622, 0.011955855414271355, 0.03627631440758705, 0.01895565167069435, 0.030349478125572205, 0.00403637858107686, 0.0009707745630294085, 0.003934191539883614, 0.025495605543255806, 0.01006539911031723, 0.003321070922538638, 0.012568975798785686, 0.016809727996587753, 0.12088698148727417, 0.04067034646868706, 0.0259554460644722, 0.17816267907619476, 0.014152871444821358, 0.0648886188864708, 0.02856121025979519, 0.034130390733480453, 0.008941344916820526, 0.0015838954132050276, 0.007970570586621761, 0.1016758605837822, 0.04133455827832222, 0.09344982355833054, 0.030656039714813232, 0.04736357927322388, 0.07377886772155762, 0.021152667701244354, 0.00403637858107686, 0.003934191539883614, 0.00005109340054332279, 0.14765992760658264, 0.2940424978733063, 0.02534232661128044, 0.10024524480104446, 0.09263233095407486, 0.02866339683532715, 0.03530553728342056, 1, 0.08031882345676422, 0.17668096721172333, 0.2824954092502594, 0.10540568083524704, 0.10520131140947342, 0.013386470265686512, 0.2414163053035736, 0.04751686006784439, 0.4490087926387787, 0.018444716930389404, 0.183834046125412, 0.04266298934817314, 0.14765992760658264, 0.015123645775020123, 0.0746985524892807, 0.42816269397735596, 0.03709380701184273, 0.0573778860270977, 0.28080931305885315, 0.8483036756515503 ]
10-20-40
cfm-predict 4
true
COCC1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(CO)CCC2O
[M+H]+
Kaurane and Phyllocladane diterpenoids
132.101898
1
[ 55.054500579833984, 69.06929779052734, 72.04399871826172, 73.02660369873047, 73.06300354003906, 86.09609985351562, 96.00810241699219, 97.0615005493164 ]
[ 0.0014501400291919708, 0.023759949952363968, 0.0010411200346425176, 0.003309289924800396, 0.003383649978786707, 1, 0.001264219987206161, 0.001598870032466948 ]
20
LC-ESI-QTOF
false
CC(C)CC(N)C(=O)O
[M+H]+
Aminoacids
475.19223
1
[ 55.05500030517578, 57.034000396728516, 69.03399658203125, 71.04900360107422, 72.0530014038086, 73.02799987792969, 75.04399871826172, 83.04900360107422, 85.02799987792969, 86.03199768066406, 87.04399871826172, 97.02799987792969, 99.04399871826172, 111.04399871826172, 123.04399871826172, 127.03900146484375, 129.05499267578125, 132.04400634765625, 147.06500244140625, 149.0709991455078, 213.36199951171875, 279.9169921875, 358.843994140625 ]
[ 0.014999999664723873, 0.1080000028014183, 0.017000000923871994, 0.7929999828338623, 0.03200000151991844, 0.028999999165534973, 0.052000001072883606, 0.08699999749660492, 1, 0.03700000047683716, 0.02199999988079071, 0.03099999949336052, 0.017000000923871994, 0.03799999877810478, 0.04399999976158142, 0.01899999938905239, 0.15000000596046448, 0.11500000208616257, 0.026000000536441803, 0.017999999225139618, 0.009999999776482582, 0.01600000075995922, 0.023000000044703484 ]
45HCD
ESI-QFT
false
CC1OC(OC2C(OC(C#N)c3ccc(O)cc3)OC(CO)C(O)C2O)C(O)C(O)C1O
[M+H4N]+
Cyanogenic glycosides
765.696655
1
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10-20-40
cfm-predict 4
true
CCC(C)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C
[M+H]+
Triacylglycerols
347.130005
1
[ 144.09300231933594, 145.0959930419922, 151.0489959716797, 169.0449981689453, 185.0070037841797 ]
[ 1, 0.3709999918937683, 0.25, 0.25, 0.25 ]
40
QTOF
false
CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2
[M+Na]+
Flavanones
484.974762
1
[ 69.03399658203125, 97.02899932861328, 98.98400115966797, 113.03500366210938, 115.04000091552734, 176.9949951171875, 178.9510040283203, 227.06500244140625, 258.9169921875 ]
[ 0.023000000044703484, 1, 0.03999999910593033, 0.029999999329447746, 0.023000000044703484, 0.014999999664723873, 0.01600000075995922, 0.03099999949336052, 0.024000000208616257 ]
35.0 eV
LC-ESI-QFT
false
O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1
[M+H]+
null
773.469299
-1
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10-20-40
cfm-predict 4
true
COC1C(OC2C(OCCC(CCC(C)C3C(O)C(O)C4C3(C)CCC3C5(C)CCC(O)CC5C(O)CC34O)C(C)C)OCC(O)C2O)OCC(O)C1O
[M-H]-
Cholestane steroids
171.066284
-1
[ 39.02402114868164, 41.00328826904297, 43.01893997192383, 49.00836944580078, 51.02402114868164, 53.00328826904297, 53.039669036865234, 55.01893997192383, 56.998199462890625, 57.03459167480469, 59.013851165771484, 61.02949905395508, 63.02402114868164, 65.00328826904297, 65.0396728515625, 67.0189437866211, 68.99819946289062, 69.03459167480469, 71.01384735107422, 71.05023956298828, 79.0189437866211, 81.03459167480469, 83.01384735107422, 83.05023956298828, 84.99311828613281, 85.02950286865234, 85.06588745117188, 87.00877380371094, 89.02442169189453, 91.0189437866211, 92.99819946289062, 93.03459167480469, 95.01384735107422, 95.05023956298828, 97.02950286865234, 97.06588745117188, 99.00877380371094, 101.02442169189453, 103.04006958007812, 107.01384735107422, 109.02950286865234, 111.00877380371094, 111.04515075683594, 113.02442169189453, 113.06079864501953, 115.07644653320312, 117.01933288574219, 119.03498077392578, 121.02950286865234, 123.00877380371094, 123.04515075683594, 125.02442169189453, 125.06079864501953, 127.04006958007812, 129.05572509765625, 131.03497314453125, 135.04515075683594, 139.04006958007812, 141.0193328857422, 141.05572509765625, 143.03497314453125, 143.0713653564453, 145.05062866210938, 153.05572509765625, 155.03497314453125, 169.05062866210938, 171.0662841796875 ]
[ 0.02381213568150997, 0.17524415254592896, 0.1452869474887848, 0.010863601230084896, 0.029573136940598488, 0.017886536195874214, 0.04471633955836296, 0.02639087103307247, 0.048611871898174286, 0.01969713531434536, 1, 0.02381213568150997, 0.36387577652931213, 0.08773180842399597, 0.00609020097181201, 0.05250740796327591, 0.009930867701768875, 0.030670471489429474, 0.23175683617591858, 0.00021946670312900096, 0.01201580185443163, 0.9828816056251526, 0.0008778668125160038, 0.06863820552825928, 0.25984856486320496, 0.004334467463195324, 0.01311313547194004, 0.08251947909593582, 0.06545594334602356, 0.021343136206269264, 0.00010973335156450048, 0.22056402266025543, 0.012235268019139767, 0.026500603184103966, 0.004334467463195324, 0.000603533408138901, 0.00021946670312900096, 0.0016460001934319735, 0.00093273347010836, 0.0032371338456869125, 0.11697574704885483, 0.00010973335156450048, 0.10847141593694687, 0.0016460001934319735, 0.004938000813126564, 0.004334467463195324, 0.0028530671261250973, 0.007242401130497456, 0.009382201358675957, 0.0019752003718167543, 0.08877427875995636, 0.004224733915179968, 0.008284867741167545, 0.010589268058538437, 0.004115000367164612, 0.0002743333752732724, 0.014375068247318268, 0.16010095179080963, 0.0371447391808033, 0.034785471856594086, 0.0062548010610044, 0.008833534084260464, 0.0035663337912410498, 0.11379348486661911, 0.001536266878247261, 0.004718534182757139, 0.5526720285415649 ]
10-20-40
cfm-predict 4
true
Cc1ccc(C(O)C(O)CO)o1
[M-H]-
Furans
337.131012
1
[ 311.0950012207031, 311.1109924316406, 312.10400390625, 336.0950012207031, 337.0979919433594, 338.0979919433594, 338.1969909667969, 339.1300048828125, 340.13800048828125, 341.23699951171875, 342.1409912109375, 342.2409973144531, 343.1419982910156, 344.1239929199219, 344.1449890136719, 345.0790100097656 ]
[ 0.03799999877810478, 0.03999999910593033, 0.009999999776482582, 0.9110000133514404, 0.2370000034570694, 0.061000000685453415, 0.024000000208616257, 0.050999999046325684, 0.008999999612569809, 0.08299999684095383, 1, 0.01899999938905239, 0.26499998569488525, 0.004999999888241291, 0.023000000044703484, 0.006000000052154064 ]
10
QTOF
false
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2
[M+H]+
Isoquinoline alkaloids
691.184998
1
[ 137.00799560546875, 137.01499938964844, 203.04600524902344, 299.02301025390625, 365.06500244140625, 365.0840148925781, 366.07000732421875, 409.0710144042969, 693.406005859375, 694.406982421875 ]
[ 0.41999998688697815, 0.4860000014305115, 0.019999999552965164, 0.012000000104308128, 1, 0.18199999630451202, 0.0430000014603138, 0.054999999701976776, 0.31299999356269836, 0.13899999856948853 ]
40
QTOF
false
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1O
[M+Na]+
Cinnamic acids and derivatives
635.598389
-1
[ 44.998199462890625, 47.013851165771484, 53.00328826904297, 53.039669036865234, 55.01893997192383, 57.03459167480469, 59.013851165771484, 67.0553207397461, 68.99819946289062, 71.01384735107422, 73.02950286865234, 75.04515075683594, 81.07096862792969, 93.07096862792969, 95.08661651611328, 107.08661651611328, 109.1022720336914, 111.117919921875, 113.1335678100586, 123.117919921875, 135.117919921875, 205.1961669921875, 207.21182250976562, 209.2274627685547, 211.2431182861328, 219.21182250976562, 221.2274627685547, 223.2431182861328, 225.25877380371094, 233.2274627685547, 235.2431182861328, 237.25877380371094, 239.2744140625, 247.2431182861328, 249.25877380371094, 251.2744140625, 253.29006958007812, 309.2799072265625, 311.2955627441406, 323.2955627441406, 325.3111877441406, 337.3111877441406, 339.32684326171875, 341.3424987792969, 351.32684326171875, 353.3424987792969, 355.358154296875, 365.3424987792969, 367.358154296875, 369.3738098144531, 379.358154296875, 381.301025390625, 381.3738098144531, 383.3166809082031, 383.3894348144531, 385.33233642578125, 387.3479919433594, 393.3738098144531, 395.3166809082031, 395.3894348144531, 397.33233642578125, 399.3479919433594, 401.3636169433594, 409.33233642578125, 411.3479919433594, 413.3636169433594, 423.3479919433594, 425.3636169433594, 427.3792724609375, 437.3636169433594, 437.4364013671875, 439.3792724609375, 451.4520568847656, 465.3949279785156, 465.46771240234375, 467.41058349609375, 477.46771240234375, 479.41058349609375, 479.48333740234375, 481.4262390136719, 491.48333740234375, 493.4989929199219, 505.4989929199219, 507.5146484375, 509.5303039550781, 515.55615234375, 517.57177734375, 519.5146484375, 519.58740234375, 521.45751953125, 521.5303344726562, 523.5459594726562, 525.4888305664062, 533.5303344726562, 535.4732055664062, 535.5459594726562, 537.4888305664062, 537.5615844726562, 539.5044555664062, 543.58740234375, 545.5667114257812, 545.6030883789062, 547.5459594726562, 547.6187133789062, 549.4888305664062, 549.5615844726562, 551.5044555664062, 551.5772705078125, 553.5201416015625, 559.5459594726562, 561.5615844726562, 563.5044555664062, 563.5772705078125, 565.5201416015625, 565.5928955078125, 567.5357666015625, 573.5979614257812, 575.5772705078125, 577.5201416015625, 579.5357666015625, 581.5514526367188, 587.5772705078125, 589.5928955078125, 591.5357666015625, 591.6085815429688, 593.5514526367188, 605.5514526367188, 607.5670776367188, 617.5878295898438, 619.5670776367188, 633.5827026367188, 635.598388671875 ]
[ 0.25945979356765747, 0.004586571361869574, 0.02369728684425354, 0.011784940958023071, 0.23557141423225403, 0.4801885485649109, 0.002994012087583542, 0.017836667597293854, 0.2363995462656021, 0.3309975862503052, 0.634921669960022, 0.048158999532461166, 0.014524143189191818, 0.012294559739530087, 0.024334309622645378, 0.03828513249754906, 0.030322333797812462, 0.017836667597293854, 0.013122690841555595, 0.01439673826098442, 0.019174417480826378, 0.011466428637504578, 0.03662886843085289, 0.02363358438014984, 0.023315072059631348, 0.010128678753972054, 0.0035036311019212008, 0.01656262017786503, 0.0032488214783370495, 0.021403999999165535, 0.026500191539525986, 0.04019620269536972, 0.029494203627109528, 0.026436489075422287, 0.0257994644343853, 0.026882406324148178, 0.04790419340133667, 0.02516244165599346, 0.018473690375685692, 0.025035036727786064, 0.041916169226169586, 0.18824054300785065, 0.1750541478395462, 0.04694865643978119, 0.06255573779344559, 0.058478787541389465, 0.014970059506595135, 0.13766084611415863, 0.06128169223666191, 0.016753725707530975, 0.016753725707530975, 0.033825963735580444, 0.021467702463269234, 0.1602114886045456, 0.010956809855997562, 0.010638297535479069, 0.022805452346801758, 0.010256083682179451, 0.014906357042491436, 0.01369601208716631, 0.04733087122440338, 0.03853994235396385, 0.010383488610386848, 0.009873868897557259, 0.01133902370929718, 0.023506179451942444, 0.017327047884464264, 0.022805452346801758, 0.01057459507137537, 0.017199642956256866, 0.004650273825973272, 0.03675627335906029, 0.0031214167829602957, 0.013823417015373707, 0.002675499999895692, 0.010064976289868355, 0.00554210739210248, 0.0128678809851408, 0.004650273825973272, 0.011912345886230469, 0.01605300046503544, 0.013887119479477406, 0.09357880055904388, 0.04038731008768082, 0.01592559553682804, 0.04338132217526436, 0.41043445467948914, 0.07325773686170578, 0.19983437657356262, 0.014778953045606613, 0.019238119944930077, 0.009810167364776134, 0.010893107391893864, 0.14071856439113617, 0.018792202696204185, 0.0463116317987442, 0.019747737795114517, 0.023315072059631348, 0.013441203162074089, 0.03701108321547508, 0.0672697126865387, 0.7361447215080261, 0.06994521617889404, 0.4531150460243225, 0.011530131101608276, 0.013887119479477406, 0.02420690469443798, 0.0032488214783370495, 0.00719836913049221, 0.19250859320163727, 0.23404255509376526, 0.013186393305659294, 0.35794368386268616, 0.04936934635043144, 0.11568352580070496, 0.01133902370929718, 0.020766977220773697, 0.026946106925606728, 0.018473690375685692, 0.011530131101608276, 0.017836667597293854, 0.10141419619321823, 0.18639317154884338, 0.01210345234721899, 1, 0.015734488144516945, 0.020958084613084793, 0.013568607158958912, 0.1857561469078064, 0.05707733333110809, 0.024971334263682365, 0.8918333649635315 ]
10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(C(=O)O)C(C)C(=O)O
[M-H]-
Branched fatty acids
211.133957
-1
[ 59.012001037597656, 60.01599884033203, 111.08000183105469, 167.14300537109375, 211.13299560546875, 212.07400512695312 ]
[ 1, 0.019999999552965164, 0.010999999940395355, 0.023000000044703484, 0.052000001072883606, 0.009999999776482582 ]
35HCD
ESI-QFT
false
CCCCCC1C(=O)CCC1CC(=O)O
[M-H]-
Jasmonic acids
583.142029
1
[ 50.14364242553711, 50.29927062988281, 50.34818649291992, 50.366600036621094, 50.816226959228516, 50.85392379760742, 51.023704528808594, 51.21727752685547, 51.29017639160156, 51.394287109375, 51.441978454589844, 51.93315505981445, 52.260414123535156, 52.36909866333008, 52.528587341308594, 52.81718444824219, 52.84581756591797, 53.00297546386719, 53.03934860229492, 53.11188507080078, 53.156795501708984, 53.21986770629883, 53.957462310791016, 54.05656433105469, 54.1122932434082, 54.23839569091797, 54.3703727722168, 54.55290985107422, 54.79705047607422, 55.00546646118164, 55.01859664916992, 55.054969787597656, 55.14748764038086, 55.9508171081543, 56.05030059814453, 56.058353424072266, 56.40892791748047, 56.5521354675293, 56.79067611694336, 56.88651657104492, 57.03423309326172, 57.07061004638672, 57.133384704589844, 57.14131546020508, 57.32101058959961, 57.617828369140625, 57.87018585205078, 58.06583786010742, 58.073936462402344, 58.44185256958008, 58.99140930175781, 59.04987335205078, 59.06107711791992, 59.0864143371582, 59.22319793701172, 59.403995513916016, 59.88499069213867, 60.0661506652832, 60.08980941772461, 60.48313522338867, 60.79119873046875, 61.011451721191406, 61.020042419433594, 61.02898025512695, 61.42081069946289, 61.44919967651367, 61.587501525878906, 61.85464859008789, 62.06077575683594, 62.102813720703125, 62.6579704284668, 62.77082824707031, 62.812747955322266, 62.9256477355957, 63.0236701965332, 63.432044982910156, 63.45781326293945, 63.46513366699219, 63.554840087890625, 63.88957214355469, 64.34313201904297, 65.03926086425781, 65.32966613769531, 67.05488586425781, 67.4097671508789, 67.57109832763672, 68.05824279785156, 68.62691497802734, 68.99776458740234, 69.03410339355469, 69.07050323486328, 69.26496887207031, 69.44503021240234, 69.92620086669922, 70.02943420410156, 70.06578826904297, 70.07389068603516, 70.0791015625, 70.62260437011719, 70.87850189208984, 70.98539733886719, 71.0498046875, 71.08612823486328, 71.51065063476562, 71.6602554321289, 72.08138275146484, 72.28660583496094, 72.55864715576172, 72.62245178222656, 72.71856689453125, 73.0290298461914, 73.06541442871094, 73.6011962890625, 74.09709167480469, 74.13516998291016, 75.04462432861328, 75.54069519042969, 75.83272552490234, 76.07625579833984, 76.32180786132812, 76.66667938232422, 77.0391845703125, 77.0978775024414, 77.10015106201172, 77.27579498291016, 77.78762817382812, 78.0469970703125, 78.40892791748047, 78.6913833618164, 79.0217514038086, 79.05476379394531, 79.1628189086914, 79.54879760742188, 80.05816650390625, 80.06244659423828, 81.03400421142578, 81.07038879394531, 81.28726959228516, 81.92527770996094, 82.07372283935547, 82.28522491455078, 83.01331329345703, 83.0496826171875, 83.08601379394531, 84.08132934570312, 85.02889251708984, 85.06524658203125, 85.10169982910156, 85.56373596191406, 86.0169448852539, 86.09687805175781, 86.45315551757812, 86.8021011352539, 87.04454040527344, 87.30139923095703, 87.35784912109375, 87.45269012451172, 87.80130004882812, 88.07617950439453, 88.23197937011719, 88.69888305664062, 88.71681213378906, 89.03907012939453, 89.06024932861328, 89.29029846191406, 90.0423355102539, 90.0469970703125, 90.07582092285156, 90.09168243408203, 91.05464172363281, 91.595458984375, 91.61529541015625, 92.05799102783203, 93.03389739990234, 93.07025909423828, 93.48365020751953, 93.91950988769531, 94.07366180419922, 94.528564453125, 94.76178741455078, 95.04954528808594, 95.08590698242188, 95.08931732177734, 95.47197723388672, 96.04479217529297, 96.05286407470703, 96.05714416503906, 96.08120727539062, 96.0893783569336, 96.33794403076172, 97.02880096435547, 97.06522369384766, 97.10157775878906, 97.75757598876953, 98.06045532226562, 98.09687042236328, 98.26529693603516, 99.0444107055664, 99.08086395263672, 99.68460083007812, 100.57266998291016, 100.67567443847656, 100.68869018554688, 101.05998229980469, 101.33566284179688, 102.09173583984375, 103.05452728271484, 103.1670913696289, 103.22071075439453, 103.50550842285156, 104.05762481689453, 105.03384399414062, 105.0450668334961, 105.0701904296875, 105.0737075805664, 106.07355499267578, 107.04943084716797, 107.0529556274414, 107.08577728271484, 108.05315399169922, 108.05722045898438, 108.08921813964844, 108.7481918334961, 109.02870178222656, 109.06501770019531, 109.10143280029297, 109.57440185546875, 110.06040954589844, 110.65885162353516, 110.9864730834961, 111.04431915283203, 111.08062744140625, 111.90544891357422, 112.91401672363281, 112.93702697753906, 113.05989074707031, 115.03914642333984, 115.05443572998047, 115.3272476196289, 116.10722351074219, 117.03364562988281, 117.07010650634766, 117.11061096191406, 118.03714752197266, 118.04145050048828, 119.04925537109375, 119.08567810058594, 120.05259704589844, 120.05654907226562, 120.0810775756836, 121.0285415649414, 121.04878997802734, 121.06491088867188, 121.07539367675781, 121.08455657958984, 121.10126495361328, 122.03628540039062, 122.19184875488281, 123.04414367675781, 123.08050537109375, 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null
ESI-QFT
false
COc1cc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)C=Cc2ccc(O)c(O)c2)cc(OC)c1O
[M+Na]+
Cinnamic acids and derivatives
1,105.68811
1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCC(=O)OC1C(OC2C(C)OC3OC4C(OC(CCCCC)CCCCCCCCCC(=O)OC2C3O)OC(C)C(O)C4O)OC(C)C(OC2OC(C)C(OC(=O)C(C)CC)C(O)C2O)C1O
[M+H]+
Resin glycosides
379.211517
1
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[ 0.06494224071502686, 0.5528377890586853, 0.45655450224876404, 0.06986439228057861, 0.00271220481954515, 0.021647414192557335, 0.004972375463694334, 0.0009542943444103003, 0.02898041158914566, 0.07508789747953415, 0.11310899257659912, 0.00366649916395545, 0.6794575452804565, 0.028930185362696648, 0.026017077267169952, 0.05976895987987518, 0.004369663540273905, 0.001456554513424635, 0.0025113008450716734, 0.002360622864216566, 0.016172777861356735, 0.0025113008450716734, 0.08960321545600891, 0.0033149172086268663, 0.06303364783525467, 0.057508789002895355, 0.05263686552643776, 0.015770969912409782, 0.3037167191505432, 1, 0.03776996582746506, 0.04982420802116394, 0.39095932245254517, 0.0236564539372921, 0.023907583206892014, 0.3672526478767395, 0.036313410848379135, 0.027825213968753815, 0.1918131560087204, 0.014716222882270813, 0.06951280683279037, 0.011602209880948067, 0.16082370281219482, 0.1313912570476532, 0.22968357801437378, 0.4086388647556305, 0.12310396879911423, 0.015168257057666779, 0.0721747875213623, 0.08578603714704514, 0.1334003061056137, 0.005675539840012789, 0.09568056464195251, 0.00873932708054781, 0.05359116196632385, 0.13244600594043732, 0.034203916788101196, 0.037569060921669006, 0.003566047176718712, 0.09929683804512024, 0.28322452306747437, 0.01255650445818901, 0.00441988930106163, 0.11506780236959457, 0.014213962480425835, 0.06408839672803879, 0.007433450315147638, 0.018232043832540512, 0.024108488112688065, 0.004218985326588154, 0.05499748885631561, 0.008387744426727295, 0.29462581872940063, 0.005323957651853561, 0.0024610748514533043, 0.5957810282707214, 0.019889501854777336, 0.11099949479103088, 0.04525364190340042, 0.08724258840084076, 0.061024609953165054, 0.6154696345329285, 0.028227021917700768, 0.03847312927246094, 0.03179306909441948, 0.010899045504629612, 0.3806127607822418, 0.008940231055021286, 0.0015570065006613731, 0.15037669241428375, 0.001456554513424635, 0.007433450315147638, 0.004319437313824892, 0.02471120096743107, 0.016675038263201714, 0.1927674561738968, 0.01546961348503828, 0.021245604380965233, 0.07594174146652222, 0.011451532132923603, 0.06941235810518265, 0.0076845805160701275, 0.052385736256837845, 0.08724258840084076, 0.002360622864216566, 0.03304871916770935, 0.3284781575202942, 0.025313911959528923, 0.05369161069393158, 0.6808136701583862 ]
10-20-40
cfm-predict 4
true
C=C1C(=O)OC2C=C(C)C(OC(C)=O)CC3OC3(C)CC(OCC(C)C)C12
[M+H]+
Germacrane sesquiterpenoids
253.085999
1
[ 56.10609817504883, 56.10850143432617, 71.90070343017578, 95.04900360107422, 98.98419952392578, 121.0280990600586, 133.06460571289062, 135.04379272460938, 142.0780029296875, 159.043701171875, 165.06959533691406, 166.07769775390625, 178.07749938964844, 194.0720977783203, 197.09629821777344, 200.3878936767578, 210.04690551757812, 210.06719970703125, 225.09080505371094, 238.0623016357422, 252.07949829101562, 253.08580017089844 ]
[ 0.00027272998704575, 0.0003272700123488903, 0.0002909099857788533, 0.0008727299864403903, 0.0003454500110819936, 0.004363640211522579, 0.006727269850671291, 0.0004727299965452403, 0.0003636399924289435, 0.0020000000949949026, 0.0006727299769409001, 0.0003272700123488903, 0.000490910024382174, 0.0014181799488142133, 0.0006181800272315741, 0.00039999998989515007, 0.0003636399924289435, 0.034545451402664185, 0.0006181800272315741, 0.06909091025590897, 0.00030909001361578703, 1 ]
null
Orbitrap
false
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
[M+H]+
Flavones
492.251709
-1
[ 50.00400161743164, 65.01399993896484, 79.02999877929688, 103.02999877929688, 117.0459976196289, 128.03799438476562, 129.04600524902344, 142.04100036621094, 144.0570068359375, 155.0489959716797, 158.03599548339844, 172.052001953125, 182.03599548339844, 182.07200622558594, 232.0749969482422, 272.093994140625 ]
[ 0.09799999743700027, 1, 0.09600000083446503, 0.06800000369548798, 0.12399999797344208, 0.07699999958276749, 0.2919999957084656, 0.09200000017881393, 0.3889999985694885, 0.06400000303983688, 0.531000018119812, 0.4320000112056732, 0.25999999046325684, 0.09200000017881393, 0.3930000066757202, 0.0729999989271164 ]
120 (nominal)
LC-ESI-QFT
false
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
[M-H]-
Pyridine alkaloids
1,377.979492
1
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10-20-40
cfm-predict 4
true
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
[M+H]+
Glycerophosphoglycerophosphoglycerols
593.151001
-1
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null
ESI-QFT
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
126.102997
1
[ 57.93600082397461, 84.95999908447266, 95.06099700927734, 96.06900024414062, 97.07599639892578, 109.0770034790039, 113.01899719238281, 116.97200012207031, 126.10299682617188, 127.03500366210938, 127.10600280761719 ]
[ 0.012000000104308128, 0.009999999776482582, 0.009999999776482582, 0.12099999934434891, 0.09700000286102295, 0.42899999022483826, 0.03099999949336052, 0.020999999716877937, 1, 0.010999999940395355, 0.014000000432133675 ]
null
null
false
Cn1cncc1CCN
[M+H]+
Imidazole alkaloids
447.128571
1
[ 285.07501220703125, 286.0790100097656, 287.0840148925781, 447.06500244140625, 447.1289978027344 ]
[ 0.652999997138977, 0.11999999731779099, 0.023000000044703484, 0.012000000104308128, 1 ]
10 eV
LC-ESI-QTOF
false
COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1
[M+H]+
Isoflavones
665.271973
-1
[ 55.77785110473633, 138.03115844726562, 165.01734924316406, 167.00404357910156, 167.0326385498047, 168.00787353515625, 181.0111541748047, 182.02096557617188, 183.0206756591797, 195.0207061767578, 195.02957153320312, 196.0388946533203, 197.03076171875, 209.00497436523438, 210.00636291503906, 210.05322265625, 225.07884216308594, 239.02569580078125, 240.03012084960938, 255.05445861816406, 269.0614013671875, 269.0736389160156, 270.0747985839844, 337.09637451171875, 449.7212829589844, 515.2014770507812, 526.3325805664062, 578.2120971679688, 578.2310180664062, 579.2622680664062, 591.2332763671875, 592.2413940429688, 592.2583618164062, 593.2561645507812, 594.247314453125, 606.2664184570312, 621.2974243164062, 650.255126953125, 651.2423706054688, 651.2643432617188, 665.2708129882812 ]
[ 0.007000000216066837, 0.024000000208616257, 0.012000000104308128, 0.008999999612569809, 0.010999999940395355, 0.006000000052154064, 0.014000000432133675, 0.019999999552965164, 0.009999999776482582, 0.023000000044703484, 0.03400000184774399, 0.023000000044703484, 0.007000000216066837, 0.014999999664723873, 0.010999999940395355, 0.03200000151991844, 0.010999999940395355, 0.014999999664723873, 0.007000000216066837, 0.010999999940395355, 0.017000000923871994, 0.01600000075995922, 0.00800000037997961, 0.006000000052154064, 0.004999999888241291, 0.006000000052154064, 0.006000000052154064, 0.020999999716877937, 0.013000000268220901, 0.007000000216066837, 0.007000000216066837, 0.017999999225139618, 0.006000000052154064, 0.05999999865889549, 0.032999999821186066, 0.00800000037997961, 0.00800000037997961, 0.017000000923871994, 0.01600000075995922, 0.010999999940395355, 1 ]
null
qTof
false
CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC
[M-H]-
Yohimbine-like alkaloids
662.239258
1
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10-20-40
cfm-predict 4
true
CNC1C(OC2C(OC3C(O)C(OP(=O)(O)O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O
[M+H]+
Amino cyclitols
293.247498
1
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10-20-40
cfm-predict 4
true
CCCCCCC=CCCCCC=CCC(=O)C=CCO
[M+H]+
Fatty alcohols
929.759277
1
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0.08040544390678406, 0.0667387992143631, 0.09242070466279984, 0.07949433475732803, 0.019531916826963425, 0.057969365268945694, 0.22065941989421844, 0.03279995545744896, 0.02380274422466755, 0.035931892693042755, 0.027959683910012245, 0.09526792168617249, 0.17248448729515076, 0.09948180615901947, 0.025055520236492157, 0.029098570346832275, 0.048915211111307144, 0.029098570346832275, 0.11576789617538452, 0.10699846595525742, 0.13894425332546234, 0.07983600348234177, 0.05694436654448509, 0.12077900022268295, 0.23831216990947723, 0.023574966937303543, 0.07493878155946732, 0.0812026634812355, 0.3708217144012451, 0.18347474932670593, 0.3109162449836731, 0.019474972039461136, 0.033711064606904984, 0.07112351059913635, 0.3195717930793762, 0.3885883390903473, 0.46677297353744507, 0.13939981162548065, 0.1856386363506317, 0.3119412362575531, 0.14714424312114716, 0.1847275197505951, 0.02824440598487854, 0.14213313162326813, 0.23216217756271362, 0.24531632661819458, 0.13740675151348114, 0.018279140815138817, 0.3026023507118225, 0.211035817861557, 0.424121618270874, 0.17624281346797943, 0.06263880431652069, 0.026820795610547066, 0.444963276386261, 0.2172427475452423, 0.249416321516037, 0.03946244344115257, 0.04122772067785263, 0.3543647825717926, 0.17305392026901245, 0.07624850422143936, 0.03735550493001938, 0.06799156963825226, 0.15870395302772522, 0.2327885627746582, 0.132452592253685, 0.16690392792224884, 0.2653037905693054, 0.028927737846970558, 0.21035248041152954, 0.1308581531047821, 0.13011787831783295, 0.7547975778579712 ]
10-20-40
cfm-predict 4
true
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCC
[M+H]+
Triacylglycerols
411.326263
1
[ 99.48909759521484, 100.48699951171875, 121.03710174560547, 410.0828857421875, 411.0013122558594, 411.0768127441406 ]
[ 0.17317317426204681, 0.09909909963607788, 0.15915915369987488, 0.39739739894866943, 0.9389389157295227, 1 ]
Ramp 5-60 V
LC-ESI-QTOF
false
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1
[M+H]+
Prenyl quinone meroterpenoids
693.255249
-1
[ 41.00328826904297, 43.01893997192383, 44.998199462890625, 45.03459167480469, 53.00328826904297, 55.01893997192383, 57.03459167480469, 59.013851165771484, 59.05023956298828, 67.0189437866211, 69.03459167480469, 71.01384735107422, 71.05023956298828, 73.02950286865234, 73.06588745117188, 77.00328826904297, 79.0189437866211, 83.01384735107422, 83.05023956298828, 85.02950286865234, 85.06588745117188, 87.04515075683594, 93.03459167480469, 95.01384735107422, 95.05023956298828, 97.02950286865234, 97.06588745117188, 99.04515075683594, 101.06079864501953, 103.07644653320312, 107.01384735107422, 109.02950286865234, 111.00877380371094, 111.04515075683594, 113.02442169189453, 113.06079864501953, 115.07644653320312, 123.00877380371094, 125.02442169189453, 127.04006958007812, 129.05572509765625, 131.0713653564453, 139.04006958007812, 155.0713653564453, 157.08702087402344, 185.08192443847656, 187.0975799560547, 193.05062866210938, 195.10267639160156, 197.08192443847656, 197.11831665039062, 199.0975799560547, 199.13397216796875, 201.1132354736328, 211.0975799560547, 213.1132354736328, 215.12887573242188, 217.108154296875, 217.14453125, 219.0662841796875, 221.08192443847656, 223.0975799560547, 225.1132354736328, 227.12887573242188, 229.14453125, 235.0612030029297, 237.07684326171875, 239.09249877929688, 241.108154296875, 243.12379455566406, 245.1394500732422, 277.0506286621094, 283.11871337890625, 295.0611877441406, 299.1500244140625, 311.1500244140625, 313.1656494140625, 315.1813049316406, 319.0611877441406, 323.0561218261719, 323.1136169433594, 323.1500244140625, 325.1292724609375, 325.1656494140625, 327.1449279785156, 327.1813049316406, 329.16058349609375, 329.19696044921875, 331.1762390136719, 335.0561218261719, 337.0717468261719, 339.08740234375, 341.1030578613281, 341.16058349609375, 343.11871337890625, 343.1762390136719, 345.19189453125, 349.0717468261719, 349.1292724609375, 351.08740234375, 351.1449279785156, 353.16058349609375, 355.1762390136719, 357.19189453125, 361.0717468261719, 363.051025390625, 363.08740234375, 365.0666809082031, 365.1030578613281, 367.08233642578125, 367.11871337890625, 377.0666809082031, 377.1030578613281, 379.08233642578125, 381.0979919433594, 383.1136169433594, 385.1292724609375, 391.08233642578125, 393.0979919433594, 395.1136169433594, 397.1292724609375, 407.1136169433594, 409.1292724609375, 411.1085510253906, 411.1449279785156, 413.16058349609375, 435.1449279785156, 449.1241760253906, 451.13983154296875, 453.1554870605469, 455.171142578125, 457.1867980957031, 463.10345458984375, 465.1191101074219, 467.134765625, 469.1504211425781, 471.1660461425781, 473.18170166015625, 475.1973571777344, 481.1504211425781, 491.134765625, 493.1504211425781, 495.1660461425781, 497.18170166015625, 507.1660461425781, 509.14532470703125, 509.18170166015625, 511.1609802246094, 523.1609497070312, 525.1766357421875, 535.1609497070312, 537.1766357421875, 541.2079467773438, 551.1922607421875, 553.1715698242188, 553.2079467773438, 555.2235717773438, 563.1922607421875, 565.1715698242188, 565.2079467773438, 567.2235717773438, 569.2391967773438, 577.1715698242188, 579.1871948242188, 581.2028198242188, 583.218505859375, 591.1871948242188, 593.2028198242188, 595.218505859375, 597.234130859375, 603.1871948242188, 605.2028198242188, 607.218505859375, 609.19775390625, 619.18212890625, 619.218505859375, 621.234130859375, 623.21337890625, 623.2498168945312, 625.2290649414062, 633.19775390625, 633.234130859375, 635.21337890625, 637.2290649414062, 639.2446899414062, 641.2603759765625, 647.21337890625, 649.2290649414062, 651.2446899414062, 661.2290649414062, 663.2083129882812, 663.2446899414062, 665.2239379882812, 665.2603759765625, 667.2396240234375, 675.2446899414062, 677.2239379882812, 691.2396240234375, 693.2552490234375 ]
[ 0.4932941794395447, 1, 0.025382397696375847, 0.0592440702021122, 0.1439259648323059, 0.14032365381717682, 0.11992906033992767, 0.15772555768489838, 0.013522500172257423, 0.020006651058793068, 0.19513411819934845, 0.08501441031694412, 0.012358678504824638, 0.14714032411575317, 0.008423852734267712, 0.057359788566827774, 0.03823985904455185, 0.0604633130133152, 0.04017956182360649, 0.1330081969499588, 0.054699622094631195, 0.19092218577861786, 0.054976724088191986, 0.009088893420994282, 0.18432720005512238, 0.15495455265045166, 0.025770338252186775, 0.13927067816257477, 0.258700966835022, 0.006040789186954498, 0.0034914652351289988, 0.0571381077170372, 0.015074263326823711, 0.24866992235183716, 0.051651518791913986, 0.4119374752044678, 0.024772778153419495, 0.0610729344189167, 0.05331411957740784, 0.227056086063385, 0.7109842896461487, 0.10557526350021362, 0.01429838128387928, 0.012524939142167568, 0.01923076994717121, 0.02432941645383835, 0.009587674401700497, 0.006317889783531427, 0.012580359354615211, 0.0012192418798804283, 0.0008313012658618391, 0.0023830635473132133, 0.009532254189252853, 0.02953890524804592, 0.0008313012658618391, 0.0465528704226017, 0.007592551410198212, 0.1121702492237091, 0.006373309530317783, 0.011749058030545712, 0.01147195789963007, 0.0006096209399402142, 0.0029926844872534275, 0.0029926844872534275, 0.005431168247014284, 0.017124805599451065, 0.015573043376207352, 0.01296829991042614, 0.018842829391360283, 0.20089779794216156, 0.04766127094626427, 0.022999335080385208, 0.03020394593477249, 0.001995122991502285, 0.009864774532616138, 0.015850143507122993, 0.018122367560863495, 0.04029040038585663, 0.09487918764352798, 0.0007758811698295176, 0.025770338252186775, 0.02261139452457428, 0.025770338252186775, 0.029483484104275703, 0.021890932694077492, 0.021447572857141495, 0.01113943662494421, 0.035080913454294205, 0.01928618922829628, 0.032476168125867844, 0.03502549231052399, 0.020837951451539993, 0.012635779567062855, 0.01147195789963007, 0.03064730577170849, 0.04295056685805321, 0.030702726915478706, 0.036410994827747345, 0.0031589448917657137, 0.014741742052137852, 0.03214364871382713, 0.0020505432039499283, 0.03746397793292999, 0.006816670298576355, 0.09715140610933304, 0.005098647903650999, 0.11405453085899353, 0.04078918322920799, 0.06539569795131683, 0.005098647903650999, 0.02992684580385685, 0.017401905730366707, 0.07093770802021027, 0.14154289662837982, 0.08002660423517227, 0.02793172188103199, 0.010751496069133282, 0.014797162264585495, 0.04150964319705963, 0.023719796910881996, 0.004211926367133856, 0.010141875594854355, 0.054367102682590485, 0.0023276435676962137, 0.006317889783531427, 0.0038239858113229275, 0.040345821529626846, 0.24861450493335724, 0.10330303758382797, 0.010086455382406712, 0.013134559616446495, 0.05763688683509827, 0.00947683397680521, 0.06855464726686478, 0.7265018820762634, 0.07071603089570999, 0.00897805392742157, 0.022389713674783707, 0.018399467691779137, 0.007814232259988785, 0.014797162264585495, 0.10757037997245789, 0.11455331742763519, 0.01862114854156971, 0.02200177311897278, 0.006207049358636141, 0.021170472726225853, 0.017401905730366707, 0.05608512461185455, 0.061682552099227905, 0.010141875594854355, 0.021502992138266563, 0.02028375118970871, 0.03125692903995514, 0.03951451927423477, 0.10197295248508453, 0.04710707068443298, 0.19879184663295746, 0.016515184193849564, 0.026324540376663208, 0.01657060533761978, 0.013079140335321426, 0.062347594648599625, 0.05918864905834198, 0.7385834455490112, 0.004710707347840071, 0.019784970209002495, 0.036743514239788055, 0.03530259430408478, 0.0008867213618941605, 0.00798049196600914, 0.0846264660358429, 0.10418976098299026, 0.0018288628198206425, 0.020671691745519638, 0.029871424660086632, 0.06534028053283691, 0.053037021309137344, 0.08761915564537048, 0.023719796910881996, 0.011250277049839497, 0.026712480932474136, 0.19058966636657715, 0.04095544293522835, 0.020505432039499283, 0.014076701365411282, 0.12125914543867111, 0.3522500693798065, 0.19507870078086853, 0.04677455127239227, 0.05142983794212341, 0.06007537245750427, 0.16393260657787323, 0.16121701896190643, 0.11300155520439148, 0.17789846658706665, 0.059299491345882416, 0.05564176291227341, 0.9243515729904175 ]
10-20-40
cfm-predict 4
true
CC1OC(OC2CCC(OC3C(O)CC(c4ccc5c(c4O)C(=O)c4cc6c(c(O)c4C5=O)CC(C)(O)CC6=O)OC3C)OC2C)CCC1=O
[M-H]-
Angucyclines
417.119995
1
[ 91.05400085449219, 123.04499816894531, 127.00599670410156, 128.06199645996094, 131.0489959716797, 137.0229949951172, 139.03900146484375, 145.01699829101562, 152.06199645996094, 153.07000732421875, 171.0800018310547, 181.06399536132812, 199.0749969482422, 203.03199768066406, 227.07000732421875, 237.0540008544922, 255.06399536132812 ]
[ 0.40700000524520874, 0.014000000432133675, 0.23800000548362732, 0.02800000086426735, 0.04100000113248825, 0.675000011920929, 0.012000000104308128, 0.1899999976158142, 0.15600000321865082, 0.3930000066757202, 0.010999999940395355, 0.722000002861023, 1, 0.00800000037997961, 0.2639999985694885, 0.15000000596046448, 0.6990000009536743 ]
80
Orbitrap
false
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
[M+H]+
Isoflavones
599.104248
-1
[ 50.36283874511719, 50.38261413574219, 50.39433288574219, 50.985477447509766, 51.30168151855469, 51.356346130371094, 51.38838195800781, 51.44895935058594, 51.47011947631836, 51.582523345947266, 51.74686050415039, 51.761436462402344, 51.871551513671875, 52.24728775024414, 52.32693099975586, 52.40451431274414, 52.61262893676758, 52.75904846191406, 53.058082580566406, 53.144683837890625, 53.63241958618164, 53.77824401855469, 54.04985427856445, 54.206119537353516, 54.848594665527344, 54.86404800415039, 55.651573181152344, 56.08114242553711, 56.360755920410156, 56.886749267578125, 57.24943923950195, 57.46495056152344, 57.51731872558594, 57.53956985473633, 58.28947830200195, 58.681129455566406, 58.9183464050293, 58.94926452636719, 59.34675979614258, 59.494319915771484, 59.78916931152344, 60.277042388916016, 60.41849899291992, 60.66536331176758, 61.172569274902344, 61.25893020629883, 61.56563949584961, 62.0150146484375, 62.02486038208008, 62.14786911010742, 62.44540786743164, 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45HCD
ESI-QFT
false
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O
[M-H]-
Flavonols
375.164948
1
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10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OCC1OC(OC(=O)C(C)C)C(OC(C)=O)C(O)C1O
[M+H]+
null
359.112518
1
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10-20-40
cfm-predict 4
true
C=c1cc(O)c2c(O)c(O)c(O)c3c2c1=C1OC(C)C(C)(C)C1(O)C3=O
[M+H]+
Phenalens
478.307526
-1
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10-20-40
cfm-predict 4
true
C=CC(C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)CC(COC(C)=O)NC(=O)C(C(C)C)N2C
[M-H]-
null
335.22168
1
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10-20-40
cfm-predict 4
true
C=C1C2CCC3C4(C)CCC(=O)C(C)(C)C4CC(O)C3(C1O)C2O
[M+H]+
Kaurane and Phyllocladane diterpenoids
249.195999
1
[ 134.09649658203125, 136.11199951171875, 231.18569946289062, 247.18040466308594, 249.19610595703125 ]
[ 0.13204972445964813, 0.8552752733230591, 0.39725831151008606, 0.14347809553146362, 1 ]
null
Hybrid FT
false
O=C1CCCC2C3CC(CN12)C1CCCCN1C3
[M+H]+
Quinolizidine alkaloids
209.118317
-1
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10-20-40
cfm-predict 4
true
COc1cc(C)c(OC)c(O)c1C(C)C
[M-H]-
Menthane monoterpenoids
668.618774
1
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10-20-40
cfm-predict 4
true
CCCCCCCCCCCCCCCCCC=CCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC(C)C
[M+H]+
Ceramides
277.049988
1
[ 91.05500030517578, 103.0530014038086, 103.05500030517578, 121.06600189208984, 121.06700134277344, 160.99099731445312, 166.12399291992188, 179.00100708007812, 205.01699829101562 ]
[ 0.14399999380111694, 0.10100000351667404, 0.19099999964237213, 0.125, 0.14000000059604645, 0.19699999690055847, 1, 0.41600000858306885, 0.19200000166893005 ]
40
Orbitrap
false
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
[M+Na]+
Flavones
153.128494
-1
[ 39.02402114868164, 43.01893997192383, 51.02402114868164, 69.03459167480469, 69.07096862792969, 81.07096862792969, 83.05023956298828, 83.08661651611328, 85.06588745117188, 109.06588745117188, 111.08154296875, 113.0971908569336, 119.08661651611328, 121.06588745117188, 133.10226440429688, 135.08154296875, 135.117919921875, 137.09718322753906, 151.1128387451172, 153.1284942626953 ]
[ 0.0015333333285525441, 0.0008666666690260172, 0.0008666666690260172, 0.00286666676402092, 0.0027000000700354576, 0.0034000000450760126, 0.0009333333582617342, 0.0007999999797903001, 0.000699999975040555, 0.003733333433046937, 0.0026333334390074015, 0.0032666667830199003, 0.023266667500138283, 0.00566666666418314, 0.0017666666535660625, 0.0013333333190530539, 0.024933332577347755, 0.04753333330154419, 0.035366665571928024, 1 ]
10-20-40
cfm-predict 4
true
CC1CC(O)C2C(C1)C2(C)C
[M-H]-
Carane monoterpenoids
181.101181
1
[ 53.03858184814453, 79.05422973632812, 101.03858184814453, 103.05422973632812, 115.05422973632812, 127.05422973632812, 129.06988525390625, 131.0855255126953, 141.06988525390625, 151.05422973632812, 153.06988525390625, 155.0855255126953, 165.06988525390625, 177.06988525390625, 179.0855255126953, 181.10118103027344 ]
[ 0.005599582567811012, 0.02201869711279869, 0.011578797362744808, 0.023679589852690697, 0.005979215260595083, 0.04261377081274986, 0.30047929286956787, 0.013809139840304852, 0.1896265298128128, 0.10596498101949692, 0.5038200616836548, 0.15688320994377136, 0.21529920399188995, 0.051724955439567566, 0.26465144753456116, 1 ]
10-20-40
cfm-predict 4
true
C1=Cc2c(ccc3ccccc23)CC1
[M+H]+
Phenanthrenes
449.107819
1
[ 57.034000396728516, 69.03399658203125, 71.05000305175781, 85.02899932861328, 86.03199768066406, 129.05499267578125, 147.06500244140625, 287.0539855957031, 288.0580139160156, 303.04901123046875, 305.05499267578125, 315.04901123046875, 345.05999755859375, 369.05999755859375, 395.07598876953125, 413.08599853515625, 414.0889892578125, 431.09600830078125, 449.10699462890625, 449.2869873046875 ]
[ 0.017999999225139618, 0.009999999776482582, 0.23000000417232513, 0.2720000147819519, 0.010999999940395355, 0.1080000028014183, 0.013000000268220901, 0.24300000071525574, 0.03700000047683716, 1, 0.014999999664723873, 0.013000000268220901, 0.041999999433755875, 0.024000000208616257, 0.019999999552965164, 0.06400000303983688, 0.014000000432133675, 0.026000000536441803, 0.017000000923871994, 0.041999999433755875 ]
25HCD
ESI-QFT
false
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O
[M+H]+
Flavonols
525.306885
-1
[ 55.016998291015625, 57.03300094604492, 59.012001037597656, 60.01599884033203, 61.98699951171875, 71.01200103759766, 72.01599884033203, 72.99199676513672, 73.02799987792969, 74.03099822998047, 75.00700378417969, 78.98400115966797, 83.01200103759766, 85.02799987792969, 86.03099822998047, 87.00700378417969, 89.02300262451172, 94.97899627685547, 95.01200103759766, 97.02799987792969, 99.00700378417969, 101.02300262451172, 102.0260009765625, 113.02300262451172, 114.0260009765625, 115.91899871826172, 125.02300262451172, 129.01800537109375, 130.9429931640625, 143.03399658203125, 159.0290069580078, 161.04400634765625, 162.04800415039062, 465.2850036621094, 525.3060302734375 ]
[ 0.03200000151991844, 0.027000000700354576, 0.7559999823570251, 0.014000000432133675, 0.057999998331069946, 1, 0.027000000700354576, 0.023000000044703484, 0.4230000078678131, 0.010999999940395355, 0.017000000923871994, 0.020999999716877937, 0.09300000220537186, 0.36000001430511475, 0.013000000268220901, 0.03500000014901161, 0.061000000685453415, 0.023000000044703484, 0.06800000369548798, 0.03400000184774399, 0.18799999356269836, 0.8989999890327454, 0.032999999821186066, 0.6320000290870667, 0.028999999165534973, 0.02199999988079071, 0.04100000113248825, 0.03500000014901161, 0.020999999716877937, 0.05700000002980232, 0.17599999904632568, 0.640999972820282, 0.035999998450279236, 0.024000000208616257, 0.029999999329447746 ]
25HCD
ESI-QFT
false
CC(=O)OC(COC1OC(CO)C(O)C(O)C1O)C1(C)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1
[M-H]-
Pimarane and Isopimarane diterpenoids
213.221298
1
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[ 0.00023184642486739904, 0.026291385293006897, 0.05003245919942856, 0.3683575987815857, 0.33186498284339905, 0.07562830299139023, 0.00806825514882803, 0.00695539265871048, 0.06422145664691925, 0.9507558345794678, 0.005657052621245384, 0.45998331904411316, 0.053834740072488785, 0.02258184179663658, 0.05304646119475365, 0.15686729550361633, 1, 0.020402485504746437, 0.468932569026947, 0.06973940134048462, 0.014374478720128536, 0.04993971809744835, 0.2550310790538788, 0.5670499801635742, 0.03231939300894737, 0.15501251816749573, 0.05786886811256409, 0.016646573320031166, 0.029444495216012, 0.15909302234649658, 0.006398961413651705, 0.30900490283966064, 0.026476861909031868, 0.11949364840984344, 0.046786610037088394, 0.019289622083306313, 0.015580079518258572, 0.09723638743162155, 0.1422145962715149, 0.028331633657217026, 0.029119910672307014, 0.05907446891069412, 0.026198646053671837, 0.09950848668813705, 0.059445422142744064, 0.12825743854045868, 0.04567374661564827, 0.036353521049022675, 0.10711304843425751, 0.024390242993831635, 0.03255123645067215, 0.0064453305676579475, 0.02703329361975193, 0.012937030754983425, 0.005425206385552883, 0.021005285903811455, 0.006677177269011736, 0.011406844481825829, 0.005981637630611658, 0.017249373719096184, 0.0236483346670866, 0.006677177269011736, 0.012334229424595833, 0.03227302059531212, 0.011221366934478283, 0.09514977037906647, 0.4926736652851105 ]
10-20-40
cfm-predict 4
true
CCC=CCCCCCCCCCCO
[M+H]+
Fatty alcohols
1,239.6521
1
[ 39.02293014526367, 41.00218963623047, 41.03858184814453, 43.01784133911133, 45.03348922729492, 53.03858184814453, 55.054229736328125, 57.03348922729492, 57.069881439208984, 69.06987762451172, 71.08553314208984, 73.02841186523438, 73.10118103027344, 75.04405975341797, 77.03858184814453, 77.05970764160156, 79.05422973632812, 81.06987762451172, 83.08553314208984, 85.02841186523438, 87.04405975341797, 89.05970764160156, 91.01783752441406, 91.03897094726562, 93.05461883544922, 95.04914093017578, 97.06478881835938, 99.08043670654297, 101.02332305908203, 101.0960922241211, 103.03897094726562, 103.11174011230469, 105.05461883544922, 107.07026672363281, 113.05970764160156, 115.07536315917969, 117.09101104736328, 119.03388977050781, 119.10665893554688, 121.0495376586914, 123.06519317626953, 123.11682891845703, 125.05970764160156, 127.07536315917969, 129.0182342529297, 129.09100341796875, 133.04954528808594, 135.065185546875, 137.13247680664062, 141.0182342529297, 143.0338897705078, 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10-20-40
cfm-predict 4
true
CCC(C)=CC(=O)OC1C(C)OC(OC2C(OC(C)=O)C3(CO)C(CC2(C)C)C2=CCC4C5(C)CCC(OC6OC(C(=O)OC)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C2(C)C(O)C3O)C(O)C1OC(=O)C=C(C)CC
[M+H]+
Oleanane triterpenoids
367.153992
1
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10-20-40
cfm-predict 4
true
C=C1CC(O)C2C(=C)C(=O)OC2C2C(=C)C(OC(=O)c3ccccc3)CC12
[M+H]+
Guaiane sesquiterpenoids
361.202057
-1
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10-20-40
cfm-predict 4
true
C=C1C(=O)C23C4CC5C(C)(C)CCCC5(C(OC)O4)C2C(O)CC1C3O
[M-H]-
Kaurane and Phyllocladane diterpenoids
267.146759
1
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35HCD
ESI-QFT
false
O=C1NC(Cc2ccccc2)CN2CCCCC12
[M+Na]+
Quinolizidine alkaloids
789.296448
1
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10-20-40
cfm-predict 4
true
CC(=O)OC(c1ccoc1)C1(C)C(OC(C)=O)C(OC(C)=O)C2(O)C34OC(C(C)C)(CC13)OC4C1(OC(C)=O)C(OC(C)=O)C3(C)CC1(O)C21COC(=O)CC31
[M+H]+
Limonoids
205.195084
1
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10-20-40
cfm-predict 4
true
C=C(C)C12CCCC3(C)C(C)C(CC13)C2
[M+H]+
Longifolane sesquiterpenoids
987.479553
1
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0.09331531077623367, 0.0574549064040184, 0.06752286106348038, 0.02970578894019127, 0.28496211767196655, 0.030737485736608505, 1 ]
10-20-40
cfm-predict 4
true
CC(=O)OC1CC(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3O)C2O)CC2=CCC3C4CCC(C(C)(O)C5CC(C)=C(C)C(=O)O5)C4(C)CCC3C21C
[M+H]+
Ergostane steroids
226.080002
1
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40
QTOF
false
O=C(O)CCCc1c[nH]c2ccccc12
[M+Na]+
Simple indole alkaloids
331.082336
-1
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10-20-40
cfm-predict 4
true
COc1c(O)cc(O)c(C(=O)Oc2cc(C=O)c(O)cc2C)c1C
[M-H]-
Depsides
297.11322
-1
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10-20-40
cfm-predict 4
true
COc1ccc(C2Oc3ccc(C=O)cc3C2C)cc1OC
[M-H]-
Neolignans
228.127701
1
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75
LC-ESI-QFT
false
CCNc1nc(NC(C)C)nc(SC)n1
[M+H]+
null
969.539001
1
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null
ESI-QFT
false
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C
[M+Na]+
Dammarane and Protostane triterpenoids
618.400024
1
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10-20-40
cfm-predict 4
true
C=C(C)C(O)C1CC(C)C2C(O1)C(=NO)C1(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC21C
[M+H]+
Cycloartane triterpenoids
519.126282
1
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45HCD
ESI-QFT
false
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O
[M+K]+
Pinane monoterpenoids
153.127396
1
[ 29.0385799407959, 31.017839431762695, 31.054229736328125, 39.02293014526367, 41.03858184814453, 43.054229736328125, 45.069881439208984, 53.03858184814453, 55.01784133911133, 55.054229736328125, 57.03348922729492, 57.069881439208984, 65.03858184814453, 67.05422973632812, 69.03349304199219, 69.06987762451172, 71.04914093017578, 71.08553314208984, 73.06478881835938, 75.08043670654297, 77.03858184814453, 79.05422973632812, 81.03349304199219, 81.06987762451172, 83.04914093017578, 83.08553314208984, 85.06478881835938, 85.10118103027344, 93.03349304199219, 93.06987762451172, 95.04914093017578, 95.08553314208984, 97.06478881835938, 97.10118103027344, 99.08043670654297, 105.06987762451172, 107.04914093017578, 107.08553314208984, 109.06478881835938, 109.10118103027344, 111.08043670654297, 113.0960922241211, 119.08553314208984, 121.06478881835938, 121.10118103027344, 123.08043670654297, 123.11682891845703, 125.0960922241211, 125.13247680664062, 127.11174011230469, 133.10118103027344, 135.11683654785156, 137.09608459472656, 151.1117401123047, 153.1273956298828 ]
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10-20-40
cfm-predict 4
true
CC12CCC(C1)C(C)(C)C2=O
[M+H]+
Fenchane monoterpenoids
371.09726
1
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10-20-40
cfm-predict 4
true
COc1c(O)cc2c(c1O)C1OC(COC(C)=O)C(O)C(O)C1OC2=O
[M+H]+
Isocoumarins
453.336334
1
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10-20-40
cfm-predict 4
true
C=C1CC2C(=CCC3C(C)(C)C(=O)CCC23C)C2(C)CCC(C(C)CCC=C(C)C(=O)O)C12
[M+H]+
Lanostane, Tirucallane and Euphane triterpenoids
246.073166
-1
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10-20-40
cfm-predict 4
true
NC(=O)CC(N)C(=O)NC(CC(=O)O)C(=O)O
[M-H]-
Dipeptides
836.542175
-1
[ 168.0449981689453, 203.1820068359375, 223.16900634765625, 224.07000732421875, 253.19500732421875, 253.2169952392578, 253.24200439453125, 257.2239990234375, 257.2340087890625, 301.21600341796875, 460.27099609375, 478.28900146484375, 508.27099609375, 526.2769775390625, 691.4619750976562, 710.9920043945312, 760.0670166015625, 762.47900390625, 762.5070190429688, 762.5380249023438, 777.4580078125, 836.4990234375, 836.531982421875, 836.5499877929688, 836.5859985351562 ]
[ 0.01001000963151455, 0.018018018454313278, 0.01001000963151455, 0.01001000963151455, 0.015015015378594398, 0.30930930376052856, 0.015015015378594398, 0.08508508652448654, 0.03403403237462044, 0.6456456184387207, 0.018018018454313278, 0.10710711032152176, 0.01601601578295231, 0.01901901885867119, 0.005005004815757275, 0.005005004815757275, 0.008008007891476154, 0.3923923969268799, 1, 0.11211211234331131, 0.026026025414466858, 0.029029028490185738, 0.03703703731298447, 0.042042043060064316, 0.01001000963151455 ]
45V
LC-ESI-QTOF
false
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
[M+C2H3O2]-
Glycerophosphocholines
343.140015
1
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null
Orbitrap
false
COc1cc(C=CCO)ccc1OC1OC(CO)C(O)C(O)C1O
[M+H]+
Cinnamic acids and derivatives
987.517029
-1
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null
qTof
false
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
[M+CHO2]-
Oleanane triterpenoids
341.159485
1
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10-20-40
cfm-predict 4
true
CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)C(O)C(O)C12CO
[M+H]+
Trichothecane sesquiterpenoids
557.050293
-1
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10-20-40
cfm-predict 4
true
C=C1CCC(Br)C(C)(C)C1CC12OC(C)(C)C(Cl)CC1(Cl)C(=O)c1c(O)cc(O)cc1C2=O
[M-H]-
null
477.13913
1
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10-20-40
cfm-predict 4
true
COc1c(OC2OC(CO)C(OC)C(O)C2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
[M+H]+
Flavones
587.373108
1
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10-20-40
cfm-predict 4
true
CC(C)=CCC1=C2OC3(C)CCC(O)C(C)(C)C3CC23CC(CC=C(C)C)C(C)(C)C(C(=O)c2ccccc2)(C1=O)C3=O
[M+H]+
Polyprenylated cyclic polyketides (Hop meroterpenoids)
263.249268
-1
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10-20-40
cfm-predict 4
true
CC1CC(CC2CCCCN2)C2CCCN(C)C2C1
[M-H]-
Piperidine alkaloids
803.313171
-1
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10-20-40
cfm-predict 4
true
CCC(=O)OC1C2(O)C(OC(=O)C3(C)OC3C)C3(C)CC24OC2(C)OC15C(CC(=O)OC)C(C)(C(OC(C)=O)c1ccoc1)CC(O)C5(O2)C4(C)C3CC(=O)OC
[M-H]-
Limonoids
1,125.5
1
[ 565.2269897460938, 565.2550048828125, 583.2509765625, 583.2860107421875, 584.260986328125, 585.2540283203125, 945.4219970703125, 946.4420166015625 ]
[ 0.2720000147819519, 0.2549999952316284, 1, 0.10100000351667404, 0.3409999907016754, 0.07599999755620956, 0.10999999940395355, 0.02199999988079071 ]
null
Orbitrap
false
CC(C)=C1CCC(C)C(C)(COc2ccc3ccc(=O)oc3c2)C1CCC(=O)OCC1OC(OC2(CO)OC(COC(=O)CCC3C(=C(C)C)CCC(C)C3(C)COc3ccc4ccc(=O)oc4c3)C(O)C2O)C(O)C(O)C1O
[M+Na]+
Simple coumarins
265.143433
1
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10-20-40
cfm-predict 4
true
CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O
[M+H]+
Lactarane sesquiterpenoids
271.061005
1
[ 115.05449676513672, 116.05840301513672, 127.05509948730469, 135.04429626464844, 141.07029724121094, 142.07369995117188, 145.06500244140625, 151.05499267578125, 152.06199645996094, 155.04969787597656, 168.0570068359375, 169.0648956298828, 170.06820678710938, 173.05979919433594, 196.05169677734375, 197.05979919433594, 198.0634002685547, 225.05459594726562 ]
[ 0.5389429926872253, 0.054242003709077835, 0.05377839505672455, 0.07058414816856384, 0.6930922865867615, 0.08124709874391556, 0.08147890865802765, 0.07475660741329193, 0.06223922222852707, 0.09538710862398148, 0.2094344049692154, 1, 0.10605006664991379, 0.08866481482982635, 0.05667593702673912, 0.753824770450592, 0.09237366914749146, 0.27236902713775635 ]
null
LC-ESI-QTOF
false
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
[M+H]+
Anthraquinones and anthrones
335.063568
1
[ 41.03839874267578, 53.03799819946289, 78.033203125, 80.04900360107422, 81.04620361328125, 97.02839660644531, 97.0698013305664, 98.03469848632812, 106.02410125732422, 123.05449676513672, 123.10160064697266, 123.11579895019531, 123.17749786376953, 123.3551025390625, 123.48470306396484, 123.61430358886719, 124.05940246582031, 213.01339721679688, 335.0636901855469 ]
[ 0.014600000344216824, 0.004800000227987766, 0.005400000140070915, 0.007699999958276749, 0.006000000052154064, 0.27090001106262207, 0.010999999940395355, 0.007300000172108412, 0.0035000001080334187, 1, 0.0502999983727932, 0.031700000166893005, 0.004999999888241291, 0.004100000020116568, 0.003599999938160181, 0.002899999963119626, 0.00279999990016222, 0.007199999876320362, 0.015399999916553497 ]
10
LC-ESI-QTOF
false
NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])O)C(O)C2O)c1
[M+H]+
Pyridine alkaloids
619.106018
1
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10-20-40
cfm-predict 4
true
COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C3OC3OCC(O)(CO)C3O)c(-c3ccc(O)c(OC)c3)oc2c1
[M+H]+
Flavonols
873.696655
1
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10-20-40
cfm-predict 4
true
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC
[M+H]+
Triacylglycerols
341.100006
1
[ 115.052001953125, 119.01000213623047, 141.07000732421875, 164.0449981689453, 165.0709991455078 ]
[ 0.7720000147819519, 0.06400000303983688, 1, 0.24199999868869781, 0.949999988079071 ]
60
QTOF
false
COC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1
[M+H]+
Chromones
283.206726
-1
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[ 0.010403181426227093, 0.010218235664069653, 0.005594599526375532, 0.003144072601571679, 0.003051599720492959, 0.005687072407454252, 0.004253745079040527, 0.01155908964574337, 0.007998890243470669, 0.011420381255447865, 0.0035139634273946285, 0.0027279453352093697, 0.0036989087238907814, 0.0018494543619453907, 0.005317181348800659, 0.013639726676046848, 0.003652672516182065, 0.0029128906317055225, 0.0020806360989809036, 0.0018032180378213525, 0.005270944908261299, 0.0034214905463159084, 0.003097836161032319, 0.002496763365343213, 0.0002774181484710425, 0.0018032180378213525, 0.007536526769399643, 0.04840946942567825, 0.024782689288258553, 0.003144072601571679, 0.00457739969715476, 0.04031810536980629, 0.054928794503211975, 0.0026354724541306496, 0.0006010726792737842, 0.006195672322064638, 0.00462363613769412, 0.01840207166969776, 0.021684853360056877, 0.004762344993650913, 0.09076197445392609, 0.07508785277605057, 0.006658035796135664, 0.01687627099454403, 0.010125762782990932, 0.08687812089920044, 0.003097836161032319, 0.5244590640068054, 1 ]
10-20-40
cfm-predict 4
true
CCc1c(C)ccc2c1CCC1C(C)(C)CCCC21C=O
[M-H]-
Cleistanthane diterpenoids
255.065186
1
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65HCD
ESI-QFT
false
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
[M+H]+
Flavones
189.102295
1
[ 56.04999923706055, 58.066001892089844, 65.03900146484375, 91.05500030517578, 95.05000305175781, 96.06900024414062, 103.05500030517578, 104.05000305175781, 105.04499816894531, 106.06600189208984, 115.05500030517578, 117.06999969482422, 118.06600189208984, 130.06500244140625, 131.072998046875, 144.08099365234375, 145.0760040283203, 147.0919952392578 ]
[ 1, 0.5460000038146973, 0.25200000405311584, 0.20800000429153442, 0.5019999742507935, 0.13300000131130219, 0.1420000046491623, 0.6209999918937683, 0.2409999966621399, 0.656000018119812, 0.1599999964237213, 0.19200000166893005, 0.2290000021457672, 0.3319999873638153, 0.18700000643730164, 0.1340000033378601, 0.13899999856948853, 0.22100000083446503 ]
80% (nominal)
LC-ESI-QFT
false
Cc1cc(=O)n(-c2ccccc2)n1C
[M+H]+
Quinazoline alkaloids
623.394226
1
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10-20-40
cfm-predict 4
true
COc1cc(C=CC(=O)OC2C(O)CC3(C)C4CC=C5C(O)C6(CCC5C4(C)CCC3C2(C)CO)CCC(C)(C)C6)ccc1O
[M+H]+
Oleanane triterpenoids
431.389465
-1
[ 41.00328826904297, 43.01893997192383, 45.03459167480469, 69.07096862792969, 71.08661651611328, 83.08661651611328, 85.02950286865234, 85.1022720336914, 97.1022720336914, 99.04515075683594, 99.117919921875, 101.06079864501953, 103.07644653320312, 125.1335678100586, 127.14922332763672, 303.2329406738281, 313.2536926269531, 315.2329406738281, 315.26934814453125, 317.2850036621094, 327.26934814453125, 329.3213806152344, 331.2642517089844, 331.3370056152344, 333.2799072265625, 341.2850036621094, 343.3006286621094, 343.3370056152344, 345.2799072265625, 345.3162841796875, 345.3526916503906, 347.2955627441406, 357.3526916503906, 359.2955627441406, 359.3683166503906, 361.3111877441406, 369.3162841796875, 371.3319396972656, 373.34759521484375, 375.3632507324219, 385.34759521484375, 387.32684326171875, 387.3632507324219, 389.3424987792969, 389.3788757324219, 395.3683166503906, 397.34759521484375, 401.3424987792969, 401.3788757324219, 403.358154296875, 403.39453125, 405.3738098144531, 411.3632507324219, 413.3788757324219, 415.358154296875, 429.3738098144531, 431.3894348144531 ]
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10-20-40
cfm-predict 4
true
CC(C)C(C)CCC(C)C1CCC2C3CCC4C(C)(O)C(O)CCC4(C)C3CCC12C
[M-H]-
Cholestane steroids
333.278809
1
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10-20-40
cfm-predict 4
true
CCCCC=CCCCCCCCCCc1cc(O)cc(OC)c1
[M+H]+
Catechols with side chains
315.066193
1
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90 (nominal)
LC-ESI-QFT
false
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC
[M+H]+
Wax monoesters
591.292297
-1
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10-20-40
cfm-predict 4
true
COC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C(O)C(C=C(C)Cc1c(O)c(N)cc(O)c1OC)OC
[M-H]-
Open-chain polyketides
373.165649
-1
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10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OCC(=CC)C(=O)OCC=Cc1ccc(OC)c(OC)c1
[M-H]-
Wax monoesters
419.171143
-1
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10-20-40
cfm-predict 4
true
C=C1C(=O)OC2C=C(CO)CCC=C(C=O)C(OC(C)=O)C(OC(=O)C(C)CC)C12
[M-H]-
Germacrane sesquiterpenoids
467.154785
1
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10-20-40
cfm-predict 4
true
O=C(Cc1ccc(O)c(O)c1)OC1C(O)C(CO)OC(OCCc2ccc(O)c(O)c2)C1O
[M+H]+
Phenylethanoids
281.174744
1
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10-20-40
cfm-predict 4
true
COC1(C)CCC(O)C2(C)CC3OC(=O)C(C)=C3CC12
[M+H]+
Eudesmane sesquiterpenoids
503.337799
-1
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40 V
LC-ESI-QTOF
false
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O
[M-H]-
Oleanane triterpenoids
495.113312
1
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10-20-40
cfm-predict 4
true
COc1c(-c2cc(O)c(O)cc2OC2OC(CO)C(O)C(O)C2O)oc2cc(O)cc(O)c2c1=O
[M+H]+
Flavonols
220.122101
-1
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35 eV
LC-ESI-QTOF
false
CC(CO)CCNc1ncnc2[nH]cnc12
[M-H]-
Purine alkaloids
319.265991
1
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null
null
false
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C
[M+H]+
Pregnane steroids
559.260315
1
[ 250.1024932861328, 252.11810302734375, 276.1191101074219, 292.14959716796875, 294.1650085449219, 318.16571044921875, 353.268310546875, 362.1545104980469, 380.1658935546875, 380.2019958496094, 398.1758117675781, 404.20208740234375, 422.21270751953125, 424.15509033203125, 430.17999267578125, 440.2231140136719, 448.19158935546875, 466.2030029296875 ]
[ 0.053213320672512054, 0.005758659914135933, 0.01765928976237774, 0.170492485165596, 0.020472120493650436, 0.010065309703350067, 0.00484084989875555, 0.023939430713653564, 0.07407631725072861, 0.010516789741814137, 0.03127798065543175, 0.023732779547572136, 0.11474966257810593, 0.009182349778711796, 0.010892219841480255, 1, 0.007068260107189417, 0.06761377304792404 ]
30 % (nominal)
LC-ESI-ITFT
false
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O
[M+H]+
null
317.212219
-1
[ 29.039670944213867, 39.02402114868164, 44.998199462890625, 47.013851165771484, 49.00836944580078, 51.02402114868164, 53.00328826904297, 53.039669036865234, 55.01893997192383, 55.055320739746094, 57.03459167480469, 57.07096862792969, 59.05023956298828, 65.0396728515625, 67.0189437866211, 68.99819946289062, 71.01384735107422, 79.0189437866211, 81.03459167480469, 83.01384735107422, 83.05023956298828, 85.02950286865234, 85.06588745117188, 87.08154296875, 95.01384735107422, 97.02950286865234, 99.04515075683594, 101.06079864501953, 103.07644653320312, 161.09718322753906, 163.1128387451172, 175.1492156982422, 201.1648712158203, 205.1597900390625, 207.17544555664062, 213.1284942626953, 215.14413452148438, 217.1597900390625, 219.13905334472656, 219.17544555664062, 221.1910858154297, 233.15469360351562, 235.17034912109375, 237.18600463867188, 245.1910858154297, 247.13397216796875, 259.13397216796875, 261.1496276855469, 261.1860046386719, 263.165283203125, 263.20166015625, 265.180908203125, 265.21728515625, 267.1965637207031, 273.1496276855469, 275.165283203125, 275.20166015625, 277.180908203125, 285.1860046386719, 287.165283203125, 287.20166015625, 289.180908203125, 289.21728515625, 291.1965637207031, 299.20166015625, 301.180908203125, 315.1965637207031, 317.21221923828125 ]
[ 0.04014996811747551, 0.032888803631067276, 0.20169901847839355, 0.027241231873631477, 0.22856058180332184, 0.4695553183555603, 0.05984528362751007, 0.10407669097185135, 0.06473352015018463, 0.524370014667511, 0.026149684563279152, 0.018224099650979042, 0.017796972766518593, 0.0331260971724987, 0.0174173042178154, 0.06283517926931381, 0.1768307089805603, 0.013003653846681118, 0.16088463366031647, 0.07009634375572205, 0.011105310171842575, 0.01751222088932991, 0.007166247349232435, 0.0003322101547382772, 0.04992643743753433, 0.13435527682304382, 0.6834986209869385, 0.024014048278331757, 0.007261164486408234, 0.007735750637948513, 0.04902472719550133, 0.003274642862379551, 0.005789948161691427, 0.03217692673206329, 0.03753974661231041, 0.019742773845791817, 0.02804802730679512, 0.14489108324050903, 0.001898343674838543, 0.2098618894815445, 0.13112808763980865, 0.006549285724759102, 0.2745954096317291, 0.00688149593770504, 0.0015186750097200274, 0.01419011875987053, 0.052489202469587326, 0.10208342969417572, 0.025770016014575958, 0.16757628321647644, 0.010820559225976467, 0.04223814606666565, 0.002467846730723977, 0.04973660409450531, 0.0038916044868528843, 0.006359451450407505, 0.003939063288271427, 0.006027241237461567, 0.004603483248502016, 0.057614732533693314, 0.012054482474923134, 0.10516823828220367, 0.013620615936815739, 0.07968297600746155, 0.1010868027806282, 0.019885150715708733, 0.013620615936815739, 1 ]
10-20-40
cfm-predict 4
true
CC=C(C)C(=O)OC1C(C)(C)C2CCC(C)C23C=CC(O)C13C
[M-H]-
Silphinane sesquiterpenoids