precursor_mz
float32 53
2k
| precursor_charge
int32 -1
2
| mzs
sequencelengths 5
512
| intensities
sequencelengths 5
512
| collision_energy
int32 0
86
| instrument_type
int32 0
50
| in_silico
bool 2
classes | smiles
stringlengths 3
289
| adduct
stringclasses 33
values | compound_class
stringclasses 677
values |
---|---|---|---|---|---|---|---|---|---|
947.559998 | 1 | [
215.00999450683594,
215.01300048828125,
215.01800537109375,
215.02200317382812,
303.09100341796875
] | [
0.17800000309944153,
0.37299999594688416,
1,
0.14800000190734863,
0.008999999612569809
] | 14 | 31 | false | CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C | [M+H]+ | Dammarane and Protostane triterpenoids |
297.13327 | 1 | [
43.01784133911133,
45.03348922729492,
47.04914093017578,
55.01784133911133,
57.03348922729492,
59.04914093017578,
61.028411865234375,
63.04405975341797,
71.01275634765625,
73.02841186523438,
75.04405975341797,
77.05970764160156,
87.04405975341797,
89.02332305908203,
89.03858184814453,
91.03897094726562,
91.05422973632812,
93.05461883544922,
93.06987762451172,
97.10118103027344,
103.05422973632812,
105.06987762451172,
107.08553314208984,
109.10118103027344,
111.11682891845703,
115.05422973632812,
117.06987762451172,
119.08553314208984,
121.10118103027344,
123.11682891845703,
129.0334930419922,
129.05462646484375,
131.04913330078125,
131.0702667236328,
133.04954528808594,
133.06478881835938,
133.08592224121094,
135.065185546875,
135.0804443359375,
137.09608459472656,
139.1117401123047,
145.04954528808594,
145.06478881835938,
147.0440673828125,
147.065185546875,
149.05970764160156,
149.08084106445312,
151.0753631591797,
159.02879333496094,
161.04444885253906,
163.0601043701172,
165.07574462890625,
167.09140014648438,
173.05970764160156,
175.0601043701172,
175.0753631591797,
177.07574462890625,
177.09100341796875,
179.10665893554688,
181.122314453125,
187.02371215820312,
189.0393524169922,
191.0550079345703,
193.07066345214844,
195.0863037109375,
205.07066345214844,
205.08592224121094,
207.1015625,
209.11721801757812,
211.13287353515625,
213.0393524169922,
213.1485137939453,
215.0550079345703,
217.07066345214844,
217.08592224121094,
219.1015625,
221.08084106445312,
221.11721801757812,
223.09649658203125,
223.13287353515625,
225.1121368408203,
227.12779235839844,
233.08084106445312,
235.09649658203125,
237.1121368408203,
239.12779235839844,
241.1434326171875,
247.09649658203125,
249.1121368408203,
251.12779235839844,
261.1121520996094,
265.1070556640625,
267.0863037109375,
267.1227111816406,
269.1019592285156,
269.1383361816406,
271.11761474609375,
279.1227111816406,
281.1019592285156,
295.11761474609375,
297.1332702636719
] | [
0.30914759635925293,
0.3748348653316498,
0.006235797889530659,
0.10801669955253601,
0.1834275722503662,
0.08487026393413544,
0.03456111624836922,
0.01696348376572132,
0.036199335008859634,
0.1007239893078804,
0.02383342944085598,
0.00671140942722559,
0.038788776844739914,
0.014955345541238785,
0.03852454572916031,
0.019817152991890907,
0.33155420422554016,
0.157586008310318,
0.15594778954982758,
0.006341489031910896,
0.3122654855251312,
0.050996143370866776,
0.005918723065406084,
0.0012154520954936743,
0.039739999920129776,
1,
0.5809332728385925,
0.01865454763174057,
0.017491940408945084,
0.004386196844279766,
0.004756116773933172,
0.00036992019158788025,
0.18575279414653778,
0.001955292420461774,
0.1763990968465805,
0.20657400786876678,
0.0009512233664281666,
0.009406542405486107,
0.030650531873106956,
0.0022195212077349424,
0.016223642975091934,
0.05300427973270416,
0.001268297783099115,
0.0026422871742397547,
0.014479734003543854,
0.004650425631552935,
0.048829466104507446,
0.0025894413702189922,
0.011361834593117237,
0.011573217809200287,
0.012101675383746624,
0.0011626064078882337,
0.0006341488915495574,
0.012630132958292961,
0.01944723352789879,
0.18913491070270538,
0.00797970686107874,
0.057020556181669235,
0.025365956127643585,
0.03297574445605278,
0.012788670137524605,
0.012418749742209911,
0.014426887966692448,
0.035353802144527435,
0.009459388442337513,
0.02341066487133503,
0.07017914950847626,
0.060931142419576645,
0.2048300951719284,
0.09274427592754364,
0.010939069092273712,
0.03979284316301346,
0.011097606271505356,
0.011308989487588406,
0.23680177330970764,
0.7920519709587097,
0.005548803135752678,
0.31279394030570984,
0.019605770707130432,
0.2937166392803192,
0.017544787377119064,
0.010621994733810425,
0.005390265956521034,
0.24309042096138,
0.07937430590391159,
0.034878190606832504,
0.4129894971847534,
0.1412566751241684,
0.24811077117919922,
0.1590128391981125,
0.6761084198951721,
0.01569518633186817,
0.0599270723760128,
0.051418907940387726,
0.059662844985723495,
0.06965068727731705,
0.06811816245317459,
0.3922739624977112,
0.12017121911048889,
0.035353802144527435,
0.7559055089950562
] | 5 | 49 | true | OCC(O)C1OC(C=Cc2ccccc2)OC1C(O)CO | [M+H]+ | null |
1,937.121826 | 1 | [
41.03858184814453,
43.01784133911133,
44.04948043823242,
56.04948043823242,
57.03348922729492,
57.069881439208984,
58.065128326416016,
59.08552932739258,
60.04439163208008,
60.080780029296875,
62.06003952026367,
69.03349304199219,
70.06513214111328,
72.04438781738281,
74.06004333496094,
76.07569122314453,
82.06513214111328,
84.04438781738281,
84.08078002929688,
86.06004333496094,
86.09642791748047,
91.05422973632812,
93.06987762451172,
98.06004333496094,
99.05529022216797,
100.03929901123047,
100.07569122314453,
101.07093811035156,
102.09133911132812,
103.08659362792969,
104.10698699951172,
112.07569122314453,
125.07093811035156,
127.08659362792969,
128.0706024169922,
129.06585693359375,
129.10223388671875,
130.0862579345703,
131.0814971923828,
131.11788940429688,
135.0804443359375,
138.09133911132812,
140.0706024169922,
143.0814971923828,
143.11788940429688,
145.09715270996094,
146.0924072265625,
147.11279296875,
150.09133911132812,
152.10699462890625,
167.0814971923828,
169.09715270996094,
169.133544921875,
171.11279296875,
172.10804748535156,
173.12844848632812,
173.1648406982422,
177.1597442626953,
178.0862579345703,
180.10191345214844,
186.1237030029297,
197.09207153320312,
199.10772705078125,
200.10296630859375,
201.1233673095703,
203.13902282714844,
215.11387634277344,
216.170654296875,
226.15499877929688,
228.13427734375,
228.170654296875,
230.14991760253906,
242.14991760253906,
256.1291809082031,
257.16082763671875,
258.14483642578125,
262.1549987792969,
263.1390075683594,
271.14007568359375,
273.1557312011719,
275.17138671875,
279.2026672363281,
280.1655578613281,
285.1557312011719,
299.17138671875,
300.1666259765625,
301.1870422363281,
302.1822814941406,
327.1662902832031,
329.18194580078125,
335.2289123535156,
342.2135925292969,
344.1928405761719,
355.1976013183594,
370.20849609375,
384.2241516113281,
385.2193908691406,
386.23980712890625,
387.23504638671875,
390.2135925292969,
391.1976013183594,
399.23504638671875,
406.172119140625,
408.1877746582031,
408.2241516113281,
410.2033996582031,
412.21905517578125,
414.2347106933594,
416.2503662109375,
418.2660217285156,
420.2816467285156,
421.1830139160156,
425.2143249511719,
427.2299499511719,
427.2663269042969,
429.24560546875,
431.2612609863281,
433.27691650390625,
435.2925720214844,
437.2758483886719,
455.2612609863281,
457.27691650390625,
463.2299499511719,
467.2612609863281,
469.27691650390625,
471.2925720214844,
473.3081970214844,
475.3238525390625,
476.2503662109375,
477.3395080566406,
479.2612609863281,
482.27215576171875,
491.2248840332031,
493.27691650390625,
495.25616455078125,
497.2718200683594,
499.2874755859375,
501.3031311035156,
503.3187561035156,
505.33441162109375,
514.29833984375,
519.2561645507812,
521.2717895507812,
543.2925415039062,
551.2936401367188,
553.3092651367188,
555.3248901367188,
557.340576171875,
559.2874755859375,
560.319091796875,
561.3031005859375,
563.3187866210938,
578.3296508789062,
582.3245849609375,
583.31982421875,
597.3355102539062,
598.3307495117188,
599.3511352539062,
601.3667602539062,
606.3245849609375,
608.3402099609375,
613.3667602539062,
621.3355102539062,
623.3511352539062,
625.3303833007812,
627.3460693359375,
627.3824462890625,
636.3463745117188,
638.362060546875,
639.3824462890625,
640.377685546875,
642.35693359375,
642.393310546875,
660.3715209960938,
665.3616943359375,
665.3980712890625,
666.393310546875,
667.3773803710938,
668.4089965820312,
676.34130859375,
677.3980712890625,
678.35693359375,
680.3726196289062,
682.3882446289062,
684.4038696289062,
686.4195556640625,
688.4351806640625,
690.4508666992188,
703.3773803710938,
705.3930053710938,
707.4086303710938,
708.3674926757812,
710.3831787109375,
711.414794921875,
712.3988037109375,
713.430419921875,
719.3471069335938,
725.39404296875,
727.4097290039062,
731.4410400390625,
733.4566650390625,
736.4351806640625,
751.4461059570312,
753.4617309570312,
756.4403076171875,
757.42431640625,
759.43994140625,
761.4556274414062,
774.4508666992188,
779.4410400390625,
781.4566650390625,
783.4722900390625,
793.4566650390625,
795.4722900390625,
796.4675903320312,
797.4879760742188,
798.4144897460938,
798.4832153320312,
800.4301147460938,
802.4457397460938,
810.4832153320312,
822.4832153320312,
823.4672241210938,
824.4624633789062,
824.4664916992188,
836.4301147460938,
836.4624633789062,
838.4781494140625,
840.46142578125,
840.4937744140625,
841.4930419921875,
842.47705078125,
844.4927368164062,
848.5240478515625,
850.5396728515625,
857.4879760742188,
859.5036010742188,
867.4722900390625,
878.5094604492188,
879.4359130859375,
880.5250854492188,
882.5407104492188,
883.4672241210938,
885.48291015625,
887.49853515625,
889.51416015625,
891.5298461914062,
893.5454711914062,
906.5043334960938,
908.52001953125,
910.53564453125,
912.55126953125,
921.5152587890625,
923.5308837890625,
923.5672607421875,
925.5465698242188,
931.4995727539062,
933.5152587890625,
935.5308837890625,
937.5465698242188,
939.5621948242188,
941.5778198242188,
943.593505859375,
945.609130859375,
953.5454711914062,
955.5611572265625,
957.5767822265625,
959.4945068359375,
959.5924072265625,
961.5101318359375,
963.5258178710938,
965.5414428710938,
967.55712890625,
969.57275390625,
971.5884399414062,
972.5877075195312,
973.6040649414062,
974.6033325195312,
980.5523681640625,
982.5679931640625,
984.5836791992188,
991.593505859375,
993.609130859375,
1006.6043701171875,
1008.6200561523438,
1010.6356811523438,
1012.5825805664062,
1029.609130859375,
1048.614990234375,
1050.630615234375,
1052.646240234375,
1054.661865234375,
1055.58837890625,
1057.60400390625,
1078.62548828125,
1080.64111328125,
1087.5894775390625,
1091.6207275390625,
1093.636474609375,
1095.652099609375,
1096.6513671875,
1097.6353759765625,
1097.667724609375,
1099.6510009765625,
1099.683349609375,
1101.698974609375,
1103.6571044921875,
1105.6728515625,
1112.646240234375,
1114.661865234375,
1116.6776123046875,
1135.683349609375,
1137.698974609375,
1140.64111328125,
1142.6568603515625,
1163.67822265625,
1165.6939697265625,
1186.6942138671875,
1188.7099609375,
1190.7255859375,
1210.7193603515625,
1226.689208984375,
1227.7459716796875,
1228.704833984375,
1230.720458984375,
1232.736083984375,
1234.7518310546875,
1238.7830810546875,
1240.7987060546875,
1251.7095947265625,
1253.7252197265625,
1255.7408447265625,
1260.7310791015625,
1294.7882080078125,
1295.772216796875,
1297.787841796875,
1312.7987060546875,
1333.8201904296875,
1338.7779541015625,
1340.793701171875,
1342.809326171875,
1374.810302734375,
1376.8260498046875,
1402.8416748046875,
1423.830810546875,
1440.8572998046875,
1444.8521728515625,
1446.867919921875,
1459.8631591796875,
1461.8787841796875,
1466.8365478515625,
1487.8944091796875,
1497.8787841796875,
1501.9100341796875,
1503.92578125,
1508.883544921875,
1523.8580322265625,
1525.9100341796875,
1527.8892822265625,
1529.905029296875,
1531.920654296875,
1533.936279296875,
1535.951904296875,
1537.967529296875,
1546.9315185546875,
1551.8892822265625,
1553.905029296875,
1593.936279296875,
1610.962890625,
1629.9686279296875,
1630.9638671875,
1636.942138671875,
1657.963623046875,
1659.979248046875,
1664.973388671875,
1666.989013671875,
1671.0203857421875,
1682,
1716.0167236328125,
1721.0108642578125,
1721.994873046875,
1739.0213623046875,
1758.0272216796875,
1760.0428466796875,
1762.0584716796875,
1764.07421875,
1765.000732421875,
1767.016357421875,
1769.031982421875,
1786.0220947265625,
1791.016357421875,
1792.0479736328125,
1793.031982421875,
1803.0487060546875,
1806.0272216796875,
1808.0428466796875,
1810.0584716796875,
1834.0220947265625,
1836.037841796875,
1838.053466796875,
1845.0592041015625,
1859.074951171875,
1860.07421875,
1876.069091796875,
1877.1007080078125,
1878.084716796875,
1881.0592041015625,
1885.090576171875,
1887.106201171875,
1894.1160888671875,
1895.111328125,
1919.111328125,
1920.0953369140625,
1937.121826171875
] | [
0.33768773078918457,
0.21250437200069427,
0.02675515227019787,
0.04072650894522667,
0.04757247492671013,
0.04254278913140297,
1,
0.04498777538537979,
0.3717080056667328,
0.03842123597860336,
0.03485853970050812,
0.12679007649421692,
0.049249038100242615,
0.07006636261940002,
0.019350331276655197,
0.0009081382886506617,
0.21662591397762299,
0.17862382531166077,
0.12909536063671112,
0.20887181162834167,
0.01830247975885868,
0.03164512664079666,
0.0025847014039754868,
0.10094306617975235,
0.052322737872600555,
0.024449877440929413,
0.5943415760993958,
0.19105833768844604,
0.017184771597385406,
0.04121550917625427,
0.038700662553310394,
0.4925602376461029,
0.010059378109872341,
0.018581906333565712,
0.21830247342586517,
0.10960531234741211,
0.1934334635734558,
0.00551868649199605,
0.04680405184626579,
0.014669926837086678,
0.08620328456163406,
0.27851903438568115,
0.04359063878655434,
0.23534753918647766,
0.053230877965688705,
0.17415298521518707,
0.00775410421192646,
0.033670973032712936,
0.0270345788449049,
0.11142158508300781,
0.002724414924159646,
0.004680405370891094,
0.12427523732185364,
0.05190359801054001,
0.13587146997451782,
0.0028641284443438053,
0.11959482729434967,
0.031575269997119904,
0.07334963232278824,
0.09228082746267319,
0.09416695684194565,
0.004750262014567852,
0.060356270521879196,
0.10688089579343796,
0.07048550248146057,
0.06804051995277405,
0.18875305354595184,
0.1054837554693222,
0.15319594740867615,
0.030597275123000145,
0.022913027554750443,
0.07083478569984436,
0.06538596004247665,
0.06077541038393974,
0.10227034240961075,
0.05127488821744919,
0.002025847090408206,
0.005378973204642534,
0.024310164153575897,
0.07006636261940002,
0.02137617953121662,
0.00013971359294373542,
0.0004889975534752011,
0.2615438401699066,
0.1469786912202835,
0.578973114490509,
0.08892770111560822,
0.10688089579343796,
0.03911980614066124,
0.058889277279376984,
0.022913027554750443,
0.2963325083255768,
0.4296891391277313,
0.09898708015680313,
0.5210618376731873,
0.16458261013031006,
0.26182326674461365,
0.007893817499279976,
0.1722668558359146,
0.011945512145757675,
0.07782046496868134,
0.030317848548293114,
0.0012574222637340426,
0.025008732452988625,
0.009290953166782856,
0.04994760826230049,
0.06175340712070465,
0.0033531261142343283,
0.03730352595448494,
0.03415997326374054,
0.03415997326374054,
0.04449877887964249,
0.09346839040517807,
0.020258469507098198,
0.006915822625160217,
0.2424030750989914,
0.1054837554693222,
0.04449877887964249,
0.04449877887964249,
0.03793223947286606,
0.004610548261553049,
0.012853650376200676,
0.045826055109500885,
0.055117011070251465,
0.056095004081726074,
0.024449877440929413,
0.04170450568199158,
0.045826055109500885,
0.07600419223308563,
0.045826055109500885,
0.033670973032712936,
0.2753056287765503,
0.0068459659814834595,
0.18463151156902313,
0.07768075168132782,
0.03297240659594536,
0.0031435557175427675,
0.05288159102201462,
0.053230877965688705,
0.053230877965688705,
0.049807894974946976,
0.05742228403687477,
0.08361858129501343,
0.04470834881067276,
0.20209570229053497,
0.3297240734100342,
0.4037722647190094,
0.2637093961238861,
0.022284317761659622,
0.13363604247570038,
0.39755502343177795,
0.05686343088746071,
0.13042263686656952,
0.18868319690227509,
0.15026196837425232,
0.19853301346302032,
0.15571078658103943,
0.05281173437833786,
0.026336010545492172,
0.06063569709658623,
0.03828152269124985,
0.009081383235752583,
0.06154383346438408,
0.5232273936271667,
0.29256024956703186,
0.07628361880779266,
0.13174991309642792,
0.12224938720464706,
0.2486901879310608,
0.012993363663554192,
0.2253580093383789,
0.13307718932628632,
0.15151938796043396,
0.04289207234978676,
0.05497729778289795,
0.05937827378511429,
0.15522179007530212,
0.22361159324645996,
0.14802654087543488,
0.32993364334106445,
0.11414600163698196,
0.10129234939813614,
0.37624868750572205,
0.5296542048454285,
0.3114914298057556,
0.4219350218772888,
0.2045406848192215,
0.32993364334106445,
0.061893120408058167,
0.07314006239175797,
0.03136570006608963,
0.042403072118759155,
0.04855047166347504,
0.041774362325668335,
0.10087320953607559,
0.1212015375494957,
0.02326231263577938,
0.0689486563205719,
0.12245895713567734,
0.02326231263577938,
0.02326231263577938,
0.29353824257850647,
0.1337757557630539,
0.07244149595499039,
0.08899755775928497,
0.14180928468704224,
0.05644429102540016,
0.04352078214287758,
0.08585400134325027,
0.11142158508300781,
0.15745721757411957,
0.10122249275445938,
0.08550471812486649,
0.3804400861263275,
0.166329026222229,
0.17589940130710602,
0.02829200215637684,
0.29884737730026245,
0.05651414766907692,
0.0743974819779396,
0.27488648891448975,
0.07104435563087463,
0.7699615955352783,
0.10464547574520111,
0.1162417009472847,
0.06175340712070465,
0.03884037584066391,
0.5780649781227112,
0.06901851296424866,
0.38861334323883057,
0.31966468691825867,
0.40998953580856323,
0.31260916590690613,
0.06175340712070465,
0.06175340712070465,
0.03129584342241287,
0.3108627200126648,
0.10157177597284317,
0.049877751618623734,
0.059448130428791046,
0.020887181162834167,
0.13307718932628632,
0.06245197355747223,
0.2475026249885559,
0.08159273117780685,
0.054208870977163315,
0.059448130428791046,
0.059448130428791046,
0.12490394711494446,
0.18246594071388245,
0.07404819875955582,
0.04219350218772888,
0.02263360098004341,
0.06077541038393974,
0.5477471351623535,
0.06566538661718369,
0.05120502784848213,
0.04191407561302185,
0.0833391547203064,
0.10869716852903366,
0.18560950458049774,
0.04505763202905655,
0.05120502784848213,
0.05120502784848213,
0.057911280542612076,
0.2627314031124115,
0.11253929138183594,
0.10045406967401505,
0.04135522246360779,
0.03939923271536827,
0.08976598083972931,
0.26678308844566345,
0.12043311446905136,
0.06014670059084892,
0.10045406967401505,
0.09214111417531967,
0.10045406967401505,
0.03332168981432915,
0.07055535912513733,
0.2556758522987366,
0.044568635523319244,
0.29207125306129456,
0.17876353859901428,
0.09682151675224304,
0.16870415210723877,
0.0887879878282547,
0.08445686101913452,
0.09158225357532501,
0.0671323761343956,
0.6738386154174805,
0.38281524181365967,
0.04435906559228897,
0.06985679268836975,
0.03590639308094978,
0.07006636261940002,
0.055466294288635254,
0.04855047166347504,
0.05805099382996559,
0.15934334695339203,
0.18246594071388245,
0.2645476758480072,
0.8160670399665833,
0.06342996656894684,
0.08808941394090652,
0.04855047166347504,
0.04855047166347504,
0.1937827467918396,
0.10045406967401505,
0.038700662553310394,
0.3153335750102997,
0.04016765579581261,
0.10017464309930801,
0.05553615093231201,
0.18190708756446838,
0.11093258857727051,
0.11666084825992584,
0.06468739360570908,
0.044568635523319244,
0.11351729184389114,
0.06028641387820244,
0.10883688181638718,
0.0441494919359684,
0.08585400134325027,
0.09765979647636414,
0.09535451978445053,
0.23094655573368073,
0.15962277352809906,
0.0441494919359684,
0.0441494919359684,
0.02458959072828293,
0.09535451978445053,
0.07069507241249084,
0.1023401990532875,
0.15836535394191742,
0.1279776394367218,
0.04540691524744034,
0.20013971626758575,
0.06818023324012756,
0.1537548005580902,
0.19944114983081818,
0.036535102874040604,
0.043311212211847305,
0.34683898091316223,
0.24987775087356567,
0.07481662929058075,
0.21620677411556244,
0.08578414469957352,
0.08438700437545776,
0.051065314561128616,
0.1370590329170227,
0.025637444108724594,
0.005029689054936171,
0.03136570006608963,
0.07998602837324142,
0.0639888197183609,
0.14355571568012238,
0.04848061501979828,
0.16604959964752197,
0.053580161184072495,
0.07579462230205536,
0.3579462170600891,
0.06405867636203766,
0.05427872762084007,
0.05427872762084007,
0.09186168015003204,
0.19517987966537476,
0.047921761870384216,
0.06852951645851135,
0.16081033647060394,
0.05567586421966553,
0.17436255514621735,
0.12015368789434433,
0.0689486563205719,
0.04198393225669861,
0.16528117656707764,
0.09074397385120392,
0.02829200215637684,
0.9479566812515259,
0.3358016014099121,
0.27705204486846924,
0.20349283516407013,
0.8232623338699341,
0.02675515227019787,
0.01585749164223671,
0.030247991904616356,
0.04275235906243324,
0.0608452670276165,
0.053230877965688705,
0.034928396344184875,
0.1365700364112854,
0.04568634182214737,
0.3265106678009033,
0.6707649230957031,
0.03814180940389633,
0.04184421896934509,
0.09123297035694122,
0.48152288794517517,
0.030317848548293114,
0.12029340118169785,
0.07565490901470184,
0.03981837257742882,
0.05211316794157028,
0.12196996062994003,
0.13440446555614471,
0.3921760320663452,
0.45246246457099915,
0.07286063581705093,
0.043311212211847305,
0.043311212211847305,
0.03660495951771736,
0.43625566363334656,
0.6234718561172485,
0.942158579826355,
0.42780300974845886
] | 5 | 49 | true | CCC(C)C(NC(=O)CNC(=O)C(C)(C)NC(=O)C(NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)CNC(=O)C(C)NC(=O)C(C)(C)NC(C)=O)C(C)CC)C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CO)Cc1ccccc1)C(C)C | [M+H]+ | Peptaibols |
299.060791 | -1 | [
63.96200180053711,
77.96600341796875,
92.0510025024414,
93.03500366210938,
95.05000305175781,
106.04100036621094,
107.03800201416016,
108.0459976196289,
117.0459976196289,
118.02999877929688,
120.0459976196289,
121.02999877929688,
123.04499816894531,
131.03799438476562,
132.02200317382812,
132.0330047607422,
142.04100036621094,
143.0489959716797,
144.0570068359375,
145.04100036621094,
149.0469970703125,
156.01199340820312,
158.0489959716797,
171.05599975585938,
197.0590057373047,
198.06700134277344,
199.0749969482422,
200.08299255371094,
208.08799743652344,
232.0760040283203,
233.08299255371094,
235.0989990234375,
299.05999755859375
] | [
0.03400000184774399,
0.039000000804662704,
0.03500000014901161,
0.061000000685453415,
0.009999999776482582,
0.01600000075995922,
0.03500000014901161,
0.028999999165534973,
0.2199999988079071,
0.0949999988079071,
0.03400000184774399,
0.10000000149011612,
0.02500000037252903,
0.057999998331069946,
0.014999999664723873,
0.01600000075995922,
0.37400001287460327,
0.0729999989271164,
1,
0.010999999940395355,
0.013000000268220901,
0.03099999949336052,
0.013000000268220901,
0.014999999664723873,
0.009999999776482582,
0.04800000041723251,
0.09700000286102295,
0.012000000104308128,
0.08799999952316284,
0.009999999776482582,
0.13199999928474426,
0.03700000047683716,
0.05999999865889549
] | 51 | 22 | false | Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 | [M-H]- | Phenazine alkaloids |
259.097595 | -1 | [
41.00328826904297,
65.0396728515625,
67.0189437866211,
68.99819946289062,
71.01384735107422,
79.0189437866211,
81.03459167480469,
83.05023956298828,
95.01384735107422,
96.99311828613281,
99.00877380371094,
107.01384735107422,
109.02950286865234,
111.04515075683594,
113.06079864501953,
117.03459167480469,
119.05023956298828,
121.06588745117188,
123.04515075683594,
123.08154296875,
131.0502471923828,
135.00877380371094,
137.0244140625,
139.04006958007812,
141.05572509765625,
147.04515075683594,
149.06080627441406,
151.07644653320312,
161.06080627441406,
163.07644653320312,
173.06080627441406,
177.05572509765625,
177.09210205078125,
189.05572509765625,
191.0713653564453,
201.05572509765625,
201.09210205078125,
203.03497314453125,
203.0713653564453,
203.10775756835938,
205.05062866210938,
205.08702087402344,
207.0662841796875,
207.10267639160156,
213.09210205078125,
217.05062866210938,
219.0662841796875,
225.05572509765625,
227.0713653564453,
229.08702087402344,
231.0662841796875,
231.10267639160156,
233.08192443847656,
241.08702087402344,
243.0662841796875,
257.0819396972656,
259.09759521484375
] | [
0.0011333333095535636,
0.0033666666131466627,
0.00139999995008111,
0.0004333333345130086,
0.0012333333725109696,
0.002899999963119626,
0.02329999953508377,
0.00286666676402092,
0.007499999832361937,
0.0004333333345130086,
0.00026666666963137686,
0.013066667132079601,
0.10876666754484177,
0.042633332312107086,
0.007466666866093874,
0.03240000084042549,
0.021266667172312737,
0.10963333398103714,
0.006666666828095913,
0.06536666303873062,
0.012933333404362202,
0.024433333426713943,
0.027433333918452263,
0.005933333188295364,
0.003433333244174719,
0.016333334147930145,
0.09026666730642319,
0.08883333206176758,
0.0016333333915099502,
0.0019666666630655527,
0.0010666666785255075,
0.007433333434164524,
0.0008666666690260172,
0.0007666666642762721,
0.0008666666690260172,
0.0071000000461936,
0.0005666666547767818,
0.02186666615307331,
0.009866666980087757,
0.0005333333392627537,
0.008500000461935997,
0.0069333333522081375,
0.003100000089034438,
0.003566666739061475,
0.004866666626185179,
0.028699999675154686,
0.06289999932050705,
0.000699999975040555,
0.03946666792035103,
0.02563333325088024,
0.011966666206717491,
0.10563333332538605,
0.008100000210106373,
0.05420000106096268,
0.06336666643619537,
0.17473334074020386,
1
] | 5 | 49 | true | Cc1coc2c1C(=O)C1(C)C(C)CCC3OC31C2=O | [M-H]- | Eremophilane sesquiterpenoids |
307.117615 | 1 | [
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
47.012760162353516,
53.03858184814453,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
61.028411865234375,
65.03858184814453,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.02841186523438,
73.06478881835938,
81.03349304199219,
83.04914093017578,
85.06478881835938,
95.01275634765625,
95.04914093017578,
97.06478881835938,
99.04405975341797,
101.05970764160156,
103.07536315917969,
105.09101104736328,
107.04914093017578,
113.05970764160156,
115.07536315917969,
117.09101104736328,
119.04914093017578,
121.06478881835938,
123.0076675415039,
123.04405975341797,
125.02332305908203,
125.05970764160156,
127.03897094726562,
127.07536315917969,
129.09100341796875,
135.0440673828125,
137.05970764160156,
139.03897094726562,
141.05462646484375,
147.0440673828125,
149.0233154296875,
149.05970764160156,
151.03897094726562,
151.0753631591797,
159.0440673828125,
161.0233154296875,
161.05970764160156,
163.03897094726562,
163.0753631591797,
165.0182342529297,
165.05462646484375,
167.0338897705078,
169.08592224121094,
171.00767517089844,
173.0233154296875,
175.00257873535156,
175.03897094726562,
177.0182342529297,
177.05462646484375,
179.0338897705078,
179.0702667236328,
181.04954528808594,
181.08592224121094,
183.065185546875,
183.1015625,
185.08084106445312,
187.00257873535156,
187.03897094726562,
187.0753631591797,
189.0182342529297,
189.05462646484375,
191.0338897705078,
191.0702667236328,
193.04954528808594,
195.065185546875,
197.08084106445312,
199.0753631591797,
201.0182342529297,
201.05462646484375,
201.09100341796875,
203.0338897705078,
203.0702667236328,
203.10665893554688,
205.04954528808594,
207.065185546875,
207.1015625,
209.08084106445312,
211.09649658203125,
213.05462646484375,
215.0702667236328,
217.08592224121094,
219.065185546875,
219.1015625,
227.0702667236328,
229.04954528808594,
229.08592224121094,
231.065185546875,
231.1015625,
233.08084106445312,
235.09649658203125,
237.1121368408203,
243.065185546875,
245.08084106445312,
247.09649658203125,
249.07574462890625,
249.1121368408203,
259.09649658203125,
261.07574462890625,
261.1121520996094,
263.0914001464844,
263.1277770996094,
265.1070556640625,
271.09649658203125,
275.0914001464844,
277.1070556640625,
279.1227111816406,
287.0914001464844,
289.1070556640625,
291.0863037109375,
303.0863037109375,
305.1019592285156,
307.11761474609375
] | [
0.05065498128533363,
0.10001341253519058,
0.028121786192059517,
0.09174229949712753,
0.005052085500210524,
0.010640676133334637,
0.04596056789159775,
0.024545088410377502,
0.01770465448498726,
0.03205615282058716,
0.05660124123096466,
0.12299369275569916,
0.15236732363700867,
0.009075870737433434,
0.08373943716287613,
0.015111547894775867,
0.011579559184610844,
0.014753878116607666,
0.006080386228859425,
0.04444047063589096,
0.028077077120542526,
0.008271113969385624,
0.0642017275094986,
0.03460455313324928,
0.011177180334925652,
0.03259265795350075,
0.00004470872227102518,
0.0012071355013176799,
0.00008941744454205036,
0.023516787216067314,
0.0010730093345046043,
0.000491795944981277,
0.00017883488908410072,
0.07005856931209564,
0.039656635373830795,
0.004873250611126423,
0.00013412616681307554,
0.01770465448498726,
0.00402378523722291,
0.00013412616681307554,
0.00040237850043922663,
0.00017883488908410072,
0.1816515475511551,
0.004113202448934317,
0.16913309693336487,
0.008494657464325428,
0.09286002069711685,
0.06844905763864517,
0.08060982823371887,
0.0017883488908410072,
0.016542227938771248,
0.293512761592865,
0.06894084811210632,
0.12768810987472534,
0.25260427594184875,
0.0695667713880539,
0.035319890826940536,
0.0444851778447628,
0.02002950757741928,
0.02557338960468769,
0.11432020366191864,
0.054634060710668564,
0.25336432456970215,
0.08481244742870331,
0.47368893027305603,
0.054052844643592834,
0.4160146713256836,
0.0642017275094986,
0.0379129983484745,
0.00004470872227102518,
0.00040237850043922663,
0.1208476796746254,
0.0364823192358017,
0.07354585081338882,
0.05932847410440445,
0.02727232128381729,
0.03710823878645897,
0.003487280337139964,
0.5247015953063965,
0.011579559184610844,
0.60933518409729,
0.149237722158432,
0.003755532670766115,
0.10694326460361481,
0.1444091796875,
0.11204005777835846,
0.0556623600423336,
0.3660750091075897,
0.0644252672791481,
0.09272588789463043,
0.29686591029167175,
0.4528546631336212,
0.008986453525722027,
0.07475298643112183,
0.0498502254486084,
0.06111682206392288,
0.06294988095760345,
0.12268073856830597,
0.15178611874580383,
0.013725577853620052,
0.03898600488901138,
0.19068270921707153,
0.09066928923130035,
0.09277059882879257,
0.013367908075451851,
0.2416059374809265,
0.0831582248210907,
0.0028613582253456116,
0.1669870764017105,
0.23539142310619354,
1,
0.005141503177583218,
0.024589797481894493,
0.012607859447598457,
0.012026646174490452,
0.13336612284183502,
0.03894129768013954,
0.007063978351652622,
0.044082801789045334,
0.017615236341953278,
0.010730093345046043,
0.1716814935207367,
0.00017883488908410072,
0.025841642171144485,
0.08879152685403824,
0.0057674250565469265,
0.01663164421916008,
0.043501585721969604,
0.18272455036640167
] | 5 | 49 | true | COc1c(CC=C(C)COC(C)=O)c(O)cc2c1COC2=O | [M+H]+ | Phthalide derivatives |
426.300293 | 1 | [
55.05400085449219,
57.069801330566406,
65.03849792480469,
67.05419921875,
69.0333023071289,
69.06990051269531,
70.06510162353516,
72.04440307617188,
77.03849792480469,
79.05419921875,
80.04949951171875,
80.06179809570312,
81.05740356445312,
81.0698013305664,
82.06520080566406,
83.04910278320312,
84.08080291748047,
85.064697265625,
91.05419921875,
93.06990051269531,
94.06510162353516,
94.07749938964844,
95.04900360107422,
95.08550262451172,
96.08070373535156,
97.0645980834961,
98.09619903564453,
103.0541000366211,
105.0698013305664,
106.07779693603516,
107.04920196533203,
107.08540344238281,
109.1010971069336,
112.07550048828125,
114.09120178222656,
115.0541000366211,
116.06199645996094,
117.0698013305664,
118.07769775390625,
119.08550262451172,
121.0645980834961,
121.1010971069336,
123.08039855957031,
124.11260223388672,
128.06199645996094,
129.06979370117188,
130.07769775390625,
131.04949951171875,
131.0854034423828,
133.10130310058594,
141.06979370117188,
142.07760620117188,
143.0854034423828,
144.0565948486328,
144.09339904785156,
145.0648956298828,
145.1011962890625,
147.08050537109375,
148.1116943359375,
153.0699005126953,
154.077392578125,
155.0854949951172,
156.09280395507812,
157.10079956054688,
158.07260131835938,
159.08050537109375,
159.11700439453125,
160.08810424804688,
165.06979370117188,
166.07760620117188,
167.0854949951172,
168.09339904785156,
169.1011962890625,
170.10910034179688,
175.1121063232422,
178.07760620117188,
179.0854949951172,
180.0930938720703,
181.1009979248047,
183.11639404296875,
191.08509826660156,
192.0930938720703,
193.10110473632812,
195.11720275878906,
203.08470153808594,
204.093994140625,
205.10069274902344,
207.11659240722656,
217.10130310058594,
219.11709594726562,
231.11659240722656
] | [
0.022590959444642067,
0.026795199140906334,
0.03067729063332081,
0.798481822013855,
0.024470580741763115,
0.11255619674921036,
0.132033571600914,
0.047017861157655716,
0.13107259571552277,
0.5273644328117371,
0.09591124206781387,
0.021063510328531265,
0.12329611927270889,
0.5482149720191956,
0.045338891446590424,
0.13085010647773743,
0.7178246378898621,
0.1581326127052307,
0.8240717053413391,
0.3670941889286041,
0.042925551533699036,
0.025843780487775803,
0.0206581000238657,
0.08798597753047943,
0.19287626445293427,
0.018983229994773865,
0.02268105000257492,
0.08149124681949615,
1,
0.03701094910502434,
0.030903879553079605,
0.1826373040676117,
0.08379130065441132,
0.04303202033042908,
0.27352121472358704,
0.16011734306812286,
0.07004562020301819,
0.25480416417121887,
0.03571008890867233,
0.2840045094490051,
0.03744501993060112,
0.0610392689704895,
0.019611140713095665,
0.017747890204191208,
0.21175575256347656,
0.28164711594581604,
0.19159315526485443,
0.018707500770688057,
0.17525532841682434,
0.07769104838371277,
0.21163973212242126,
0.28661030530929565,
0.179852694272995,
0.01588328927755356,
0.036778900772333145,
0.04192636162042618,
0.12893635034561157,
0.029972949996590614,
0.016759619116783142,
0.08757784217596054,
0.061282239854335785,
0.1490730196237564,
0.06435351818799973,
0.08547435700893402,
0.020999349653720856,
0.021010270342230797,
0.02932319976389408,
0.02853148989379406,
0.11427339166402817,
0.0465824194252491,
0.09651867300271988,
0.05286693945527077,
0.09087161719799042,
0.019398190081119537,
0.022839389741420746,
0.0542660690844059,
0.10480702668428421,
0.04151685908436775,
0.07492826879024506,
0.025648590177297592,
0.049018971621990204,
0.049099501222372055,
0.052292268723249435,
0.032236140221357346,
0.029803680256009102,
0.02087513916194439,
0.03832818940281868,
0.03541934862732887,
0.04136398062109947,
0.022545909509062767,
0.027761630713939667
] | 69 | 17 | false | CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C | [M+H]+ | Piperidine alkaloids |
750.407043 | -1 | [
59.01499938964844,
71.04900360107422,
133.0469970703125,
133.05499267578125,
175.06100463867188,
176.06500244140625,
298.2879943847656
] | [
0.050999999046325684,
0.027000000700354576,
0.026000000536441803,
0.019999999552965164,
1,
0.05299999937415123,
0.014000000432133675
] | 24 | 25 | false | CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)OC(C)=O)CCC3(C)C5CC(O)C4C21O | [M-H]- | Steroidal alkaloids |
323.148926 | 1 | [
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
45.069881439208984,
47.04914093017578,
55.054229736328125,
57.069881439208984,
59.04914093017578,
61.064788818359375,
69.06987762451172,
71.04914093017578,
73.06478881835938,
73.10118103027344,
75.08043670654297,
85.06478881835938,
87.04405975341797,
87.08043670654297,
89.05970764160156,
89.0960922241211,
95.04914093017578,
97.06478881835938,
99.08043670654297,
101.05970764160156,
101.0960922241211,
103.07536315917969,
105.09101104736328,
111.08043670654297,
113.05970764160156,
113.0960922241211,
115.07536315917969,
115.11174011230469,
117.09101104736328,
121.06478881835938,
123.04405975341797,
123.08043670654297,
125.05970764160156,
125.0960922241211,
127.07536315917969,
129.09100341796875,
131.10665893554688,
135.0804443359375,
137.05970764160156,
139.0753631591797,
139.1117401123047,
141.09100341796875,
143.10665893554688,
151.03897094726562,
153.05462646484375,
153.09100341796875,
155.0702667236328,
155.10665893554688,
157.08592224121094,
157.122314453125,
159.1015625,
161.05970764160156,
161.11721801757812,
163.03897094726562,
163.0753631591797,
165.05462646484375,
167.0338897705078,
167.0702667236328,
169.08592224121094,
171.1015625,
173.11721801757812,
175.03897094726562,
175.0753631591797,
177.05462646484375,
177.09100341796875,
179.0702667236328,
181.04954528808594,
181.08592224121094,
183.065185546875,
185.08084106445312,
187.03897094726562,
189.05462646484375,
191.0702667236328,
193.04954528808594,
193.08592224121094,
195.065185546875,
201.1121368408203,
207.065185546875,
209.08084106445312,
213.1121368408203,
217.08592224121094,
219.065185546875,
221.08084106445312,
221.11721801757812,
223.09649658203125,
223.13287353515625,
227.12779235839844,
231.065185546875,
233.04444885253906,
233.08084106445312,
235.0601043701172,
235.09649658203125,
235.13287353515625,
237.07574462890625,
237.1121368408203,
239.09140014648438,
239.12779235839844,
241.1070556640625,
241.1434326171875,
245.08084106445312,
247.0601043701172,
247.09649658203125,
249.07574462890625,
251.09140014648438,
251.12779235839844,
253.1070556640625,
255.12269592285156,
257.1383361816406,
259.09649658203125,
259.13287353515625,
261.07574462890625,
261.1121520996094,
261.1485290527344,
263.0914001464844,
263.1277770996094,
265.1070556640625,
267.1227111816406,
269.1383361816406,
273.1121520996094,
275.0914001464844,
275.1277770996094,
277.1070556640625,
277.1434326171875,
279.0863037109375,
279.1227111816406,
279.1590881347656,
281.1019592285156,
281.1383361816406,
283.11761474609375,
287.1277770996094,
289.1070556640625,
291.1227111816406,
293.1019592285156,
293.1383361816406,
295.11761474609375,
295.15399169921875,
297.1332702636719,
303.1227111816406,
305.1383361816406,
307.11761474609375,
321.1332702636719,
323.1488952636719
] | [
0.11598040908575058,
0.013591844588518143,
0.030231861397624016,
0.09894063323736191,
0.002398560754954815,
0.019738156348466873,
0.017539476975798607,
0.010693583637475967,
0.0043973615393042564,
0.00014991004718467593,
0.028133120387792587,
0.048670798540115356,
0.00014991004718467593,
0.018738755956292152,
0.0002498500980436802,
0.011493104510009289,
0.014841095544397831,
0.0036977813579142094,
0.03787727281451225,
0.01059364341199398,
0.03792724385857582,
0.15815511345863342,
0.3543873727321625,
0.024335399270057678,
0.10358785092830658,
0.0007995202904567122,
0.02053767815232277,
0.09619228541851044,
0.012392564676702023,
0.08504897356033325,
0.15890465676784515,
0.04337397590279579,
0.06840895116329193,
0.05636617913842201,
0.047671396285295486,
0.042624425143003464,
0.010143913328647614,
0.11548071354627609,
0.020337797701358795,
0.14491304755210876,
0.08554866909980774,
0.04307415708899498,
0.20592644810676575,
0.01284229476004839,
0.032280631363391876,
0.08939636498689651,
0.08359984308481216,
0.0010993403848260641,
0.022136718034744263,
0.01419148501008749,
0.015290825627744198,
0.03043174184858799,
0.030681591480970383,
0.033030182123184204,
0.06026384234428406,
0.03188087046146393,
0.01988806761801243,
0.12297621369361877,
0.04832100868225098,
0.25519686937332153,
0.01883869618177414,
0.100389763712883,
0.010743553750216961,
0.005946432240307331,
0.04822106659412384,
0.04782130569219589,
0.030681591480970383,
0.01384169515222311,
0.029832100495696068,
0.04677193611860275,
0.16320207715034485,
0.027783330529928207,
0.004347391426563263,
0.016490105539560318,
0.02868279069662094,
0.04917049780488014,
0.025084948167204857,
0.04917049780488014,
0.001249250490218401,
0.01983809657394886,
0.021087348461151123,
0.30996403098106384,
0.07365580648183823,
0.02598441019654274,
0.006496102549135685,
0.23525884747505188,
0.30231860280036926,
0.014141514897346497,
0.028882671147584915,
0.013641814701259136,
0.004847091622650623,
0.04922046884894371,
0.00954427383840084,
0.18943633139133453,
0.10063961893320084,
0.4128023087978363,
0.008944633416831493,
0.3735258877277374,
0.05091944709420204,
0.015290825627744198,
0.12047771364450455,
0.034079551696777344,
0.015940435230731964,
0.025034978985786438,
0.018239056691527367,
0.031231261789798737,
0.05401758849620819,
0.3283030092716217,
0.005596641916781664,
0.057565461844205856,
0.030281830579042435,
0.019238457083702087,
0.06281231343746185,
0.06151309236884117,
0.05356786027550697,
0.12187687307596207,
0.02053767815232277,
0.2004297375679016,
0.02158704772591591,
0.2191684991121292,
0.02633420005440712,
0.029832100495696068,
0.0239856094121933,
0.060363780707120895,
0.14396362006664276,
0.19433340430259705,
0.19748151302337646,
0.03892664238810539,
0.22691385447978973,
0.12227663397789001,
0.03313012048602104,
0.10463722050189972,
0.003597841365262866,
0.5912952423095703,
0.06900859624147415,
0.08185088634490967,
0.0032480512745678425,
0.037827301770448685,
0.061063360422849655,
0.10203877836465836,
0.003897661343216896,
0.01609034650027752,
0.43478912115097046,
0.07445532828569412,
0.17319607734680176,
1
] | 5 | 49 | true | COc1cc(O)c2c(c1)CC(CC1CC(O)CC(C)O1)OC2=O | [M+H]+ | Isocoumarins |
333.207123 | -1 | [
39.02402114868164,
41.00328826904297,
41.039669036865234,
43.01893997192383,
55.055320739746094,
57.03459167480469,
57.07096862792969,
59.013851165771484,
65.00328826904297,
65.0396728515625,
67.0189437866211,
67.0553207397461,
69.03459167480469,
69.07096862792969,
71.08661651611328,
81.03459167480469,
81.07096862792969,
83.01384735107422,
83.05023956298828,
85.02950286865234,
85.06588745117188,
87.08154296875,
97.06588745117188,
99.04515075683594,
101.06079864501953,
103.07644653320312,
111.08154296875,
113.06079864501953,
119.05023956298828,
121.06588745117188,
121.1022720336914,
123.08154296875,
125.06079864501953,
125.0971908569336,
127.07644653320312,
129.09210205078125,
135.08154296875,
137.09718322753906,
137.13357543945312,
139.04006958007812,
139.1128387451172,
141.05572509765625,
143.0713653564453,
145.08702087402344,
147.08154296875,
147.10267639160156,
151.1492156982422,
163.1492156982422,
165.1648712158203,
167.10775756835938,
173.13357543945312,
175.1128387451172,
175.1492156982422,
177.09210205078125,
177.1284942626953,
183.10267639160156,
185.09718322753906,
187.1128387451172,
189.1284942626953,
191.14413452148438,
193.12339782714844,
193.1597900390625,
197.11831665039062,
203.14413452148438,
205.1597900390625,
209.11831665039062,
209.15469360351562,
211.1128387451172,
211.13397216796875,
213.1284942626953,
213.1496124267578,
215.14413452148438,
217.12339782714844,
219.13905334472656,
221.15469360351562,
227.10775756835938,
229.12339782714844,
231.13905334472656,
233.11831665039062,
233.15469360351562,
235.13397216796875,
237.1496124267578,
239.16526794433594,
245.11831665039062,
247.13397216796875,
249.1496124267578,
251.16526794433594,
257.1183166503906,
263.1288757324219,
265.14453125,
267.1601867675781,
275.1288757324219,
277.14453125,
287.20166015625,
289.14453125,
289.180908203125,
291.1601867675781,
291.1965637207031,
293.17584228515625,
297.1860046386719,
299.165283203125,
301.180908203125,
303.1965637207031,
305.17584228515625,
305.21221923828125,
315.1965637207031,
317.17584228515625,
331.19146728515625,
333.2071228027344
] | [
0.006392328999936581,
0.13553735613822937,
0.0017479024827480316,
0.017329204827547073,
1,
0.04379744455218315,
0.00029964043642394245,
0.10502397269010544,
0.46114662289619446,
0.024220934137701988,
0.2463543713092804,
0.06287454813718796,
0.07046543806791306,
0.008290051482617855,
0.023671593517065048,
0.7060527205467224,
0.009888133965432644,
0.2724230885505676,
0.030163804069161415,
0.030862964689731598,
0.011685976758599281,
0.003945265896618366,
0.02811625972390175,
0.4811725914478302,
0.005043947137892246,
0.00019976028124801815,
0.008439872413873672,
0.0023971234913915396,
0.11875749379396439,
0.34099081158638,
0.023521773517131805,
0.3706052601337433,
0.03745505213737488,
0.06532161682844162,
0.030763084068894386,
0.012634837999939919,
0.06552137434482574,
0.08344986289739609,
0.0029964044224470854,
0.0011985617456957698,
0.01023771520704031,
0.0014482621336355805,
0.0019476627930998802,
0.0010986815905198455,
0.01103675551712513,
0.00009988014062400907,
0.00029964043642394245,
0.00029964043642394245,
0.0002497003588359803,
0.040051937103271484,
0.004544546362012625,
0.06622053682804108,
0.016679983586072922,
0.01383339986205101,
0.03585697337985039,
0.0051438272930681705,
0.011386336758732796,
0.03815421462059021,
0.03375948965549469,
0.15621253848075867,
0.01822812668979168,
0.06202556937932968,
0.0038953255861997604,
0.001298441900871694,
0.0215741116553545,
0.008639632724225521,
0.030613264068961143,
0.03500799089670181,
0.01992608793079853,
0.02661805786192417,
0.013433879241347313,
0.2651318311691284,
0.11201558262109756,
0.009988014586269855,
0.013883340172469616,
0.016280462965369225,
0.06147622689604759,
0.07915501296520233,
0.00883939303457737,
0.3501797914505005,
0.06991609930992126,
0.05148821324110031,
0.011685976758599281,
0.015631241723895073,
0.04239911958575249,
0.025219736620783806,
0.06731921434402466,
0.011136636137962341,
0.011436276137828827,
0.015181781724095345,
0.001548142172396183,
0.015531362034380436,
0.017329204827547073,
0.002546943724155426,
0.018627647310495377,
0.005942868534475565,
0.028615660965442657,
0.0064422693103551865,
0.02207351103425026,
0.018677586689591408,
0.010387535206973553,
0.043947264552116394,
0.006042748689651489,
0.015481422655284405,
0.0024470635689795017,
0.12979423999786377,
0.030713144689798355,
0.0023471834138035774,
0.5766580104827881
] | 5 | 49 | true | C=C(C)C1CC2(C)C(C)CC(=O)CC2C(OC(=O)C=C(C)C)C1O | [M-H]- | Eremophilane sesquiterpenoids |
581.150085 | 1 | [
31.017839431762695,
43.01784133911133,
45.03348922729492,
47.04914093017578,
57.03348922729492,
59.04914093017578,
61.028411865234375,
63.04405975341797,
68.99710845947266,
71.01275634765625,
73.02841186523438,
75.04405975341797,
77.05970764160156,
85.02841186523438,
87.04405975341797,
89.02332305908203,
91.03897094726562,
93.05461883544922,
101.02332305908203,
103.03897094726562,
105.05461883544922,
107.03388977050781,
107.07026672363281,
109.02841186523438,
111.04405975341797,
115.03897094726562,
115.07536315917969,
117.01824188232422,
117.05461883544922,
119.03388977050781,
119.07026672363281,
121.0495376586914,
123.04405975341797,
123.06519317626953,
129.0182342529297,
131.0338897705078,
133.04954528808594,
135.0440673828125,
135.065185546875,
137.0233154296875,
137.05970764160156,
141.0182342529297,
143.0338897705078,
145.04954528808594,
147.02879333496094,
147.065185546875,
149.04444885253906,
149.08084106445312,
151.0601043701172,
153.0182342529297,
153.07574462890625,
155.0338897705078,
157.01315307617188,
159.00767517089844,
159.02879333496094,
161.0233154296875,
161.04444885253906,
163.0601043701172,
165.07574462890625,
179.0338897705078,
179.0550079345703,
181.07066345214844,
189.0393524169922,
191.0550079345703,
193.07066345214844,
195.0863037109375,
203.0338897705078,
205.04954528808594,
205.07066345214844,
215.0338897705078,
217.04954528808594,
221.06558227539062,
223.0812225341797,
241.07066345214844,
253.091796875,
257.0444641113281,
259.0600891113281,
261.06048583984375,
263.0761413574219,
265.091796875,
267.1074523925781,
269.0444641113281,
269.1230773925781,
275.0550231933594,
277.091796875,
279.071044921875,
279.1074523925781,
281.0867004394531,
283.0448303222656,
283.10235595703125,
285.03936767578125,
285.06048583984375,
287.0550231933594,
289.0706481933594,
291.0863037109375,
293.0867004394531,
293.1019592285156,
295.0237121582031,
295.10235595703125,
297.03936767578125,
297.1180114746094,
299.0550231933594,
301.0706481933594,
303.0863037109375,
305.1019592285156,
309.06048583984375,
311.0761413574219,
313.0342712402344,
315.0499267578125,
317.0655822753906,
319.08123779296875,
327.0499267578125,
329.0655822753906,
331.08123779296875,
333.0968933105469,
343.0448303222656,
345.06048583984375,
357.06048583984375,
359.0761413574219,
361.091796875,
383.0761413574219,
385.091796875,
391.10235595703125,
399.071044921875,
401.0867004394531,
403.10235595703125,
403.1235046386719,
405.1180114746094,
407.1336669921875,
409.1493225097656,
415.06597900390625,
417.0816345214844,
419.0972595214844,
421.1129150390625,
423.1285705566406,
425.14422607421875,
429.0816345214844,
431.0972595214844,
433.1129150390625,
435.1285705566406,
437.14422607421875,
445.0765380859375,
447.0921936035156,
447.1133117675781,
449.12896728515625,
451.1235046386719,
457.0765380859375,
459.0921936035156,
461.10784912109375,
463.1235046386719,
465.1391296386719,
467.15478515625,
471.0921936035156,
471.1133117675781,
473.10784912109375,
473.12896728515625,
475.08709716796875,
477.1027526855469,
479.118408203125,
479.15478515625,
487.08709716796875,
489.1027526855469,
491.118408203125,
493.1340637207031,
495.1496887207031,
497.16534423828125,
499.1446228027344,
505.09765625,
507.1133117675781,
509.12896728515625,
511.1446228027344,
513.1602783203125,
519.1133422851562,
521.1289672851562,
523.1445922851562,
525.1602783203125,
535.1082153320312,
537.1239013671875,
539.1395263671875,
545.1289672851562,
551.1395263671875,
553.1551513671875,
563.1395263671875,
581.1500854492188
] | [
0.03451948240399361,
0.19490039348602295,
0.29657939076423645,
0.022177672013640404,
0.16877584159374237,
0.21532389521598816,
0.04354090988636017,
0.0006891366792842746,
0.009334669448435307,
0.0006264878902584314,
0.14352838695049286,
0.14678612351417542,
0.007455206010490656,
0.07593033462762833,
0.10293196141719818,
0.024746272712945938,
0.01578749530017376,
0.0068913670256733894,
0.004385415464639664,
0.02812930755317211,
0.019233178347349167,
0.0065781231969594955,
0.06922691315412521,
0.015098358504474163,
0.009585265070199966,
0.011590026319026947,
0.011777972802519798,
0.009710562415421009,
0.11859416216611862,
0.001315624569542706,
0.05406590551137924,
0.067347452044487,
0.01779225654900074,
0.0020674101542681456,
0.12272898107767105,
0.04535772278904915,
0.38510212302207947,
0.046297457069158554,
0.11865680664777756,
0.006828718353062868,
0.04159879684448242,
0.021175291389226913,
0.13456960022449493,
0.09384788572788239,
0.013469490222632885,
0.0810675323009491,
0.010274401865899563,
0.006014283746480942,
0.01090088952332735,
0.01597544178366661,
0.012529757805168629,
0.005450444761663675,
0.0332038588821888,
0.0029444932006299496,
0.05356471613049507,
0.003884224919602275,
0.05369001254439354,
0.11107630282640457,
0.06816188246011734,
0.06377647072076797,
0.015098358504474163,
0.052812930196523666,
0.0007517854683101177,
0.000877083046361804,
0.0011276782024651766,
0.0007517854683101177,
0.0068913670256733894,
0.03182558715343475,
0.0019421124598011374,
0.005387796089053154,
0.0024433028884232044,
0.016727227717638016,
0.023493297398090363,
0.046109508723020554,
0.04022052511572838,
0.016100740060210228,
0.07812304049730301,
0.004134820308536291,
0.024871569126844406,
0.027565468102693558,
0.025184813886880875,
0.06277409195899963,
0.012279163114726543,
0.01372008491307497,
0.0016288685146719217,
0.023743892088532448,
0.0016288685146719217,
0.011402079835534096,
0.00776844983920455,
0.05193584784865379,
0.12216514348983765,
0.046798646450042725,
0.8196341395378113,
0.0218017790466547,
0.04053376615047455,
0.021425886079669,
0.013908031396567822,
0.018731988966464996,
0.030823204666376114,
0.03264002129435539,
0.0333918072283268,
0.2172660082578659,
0.05074552074074745,
0.006327528040856123,
0.004009522497653961,
0.03602305427193642,
0.01879463717341423,
0.07705800980329514,
0.1196591928601265,
0.033642400056123734,
0.0033830346073955297,
0.016727227717638016,
0.09748151898384094,
0.022866807878017426,
0.004510712809860706,
0.007831098511815071,
0.044793885201215744,
0.008081694133579731,
0.006139581557363272,
0.031136449426412582,
0.06910161674022675,
0.07229670137166977,
0.03176293522119522,
0.018168149515986443,
0.4799523949623108,
0.13381782174110413,
0.003884224919602275,
0.025811301544308662,
0.030885854735970497,
0.032201480120420456,
0.03044731169939041,
0.35202354192733765,
1,
0.02192707732319832,
0.03539656847715378,
0.02593659982085228,
0.12323017418384552,
0.27853652834892273,
0.016100740060210228,
0.009021425619721413,
0.010023806244134903,
0.011402079835534096,
0.022490916773676872,
0.0032577370293438435,
0.029131688177585602,
0.006954015698283911,
0.0032577370293438435,
0.27615585923194885,
0.16056884825229645,
0.06747274845838547,
0.03890489786863327,
0.03721338137984276,
0.004510712809860706,
0.0016288685146719217,
0.0014409221475943923,
0.03451948240399361,
0.031199097633361816,
0.028191955760121346,
0.009459967724978924,
0.0036962786689400673,
0.0009397318353876472,
0.044292695820331573,
0.07730861008167267,
0.022678861394524574,
0.0011903269914910197,
0.06853777915239334,
0.006139581557363272,
0.00889612827450037,
0.6614459156990051,
0.12611201405525208,
0.002255356404930353,
0.09384788572788239,
0.053815312683582306,
0.032201480120420456,
0.013093597255647182,
0.11389549821615219,
0.024871569126844406,
0.048114269971847534,
0.032514721155166626,
0.016539281234145164,
0.025811301544308662,
0.06183435767889023,
0.24420498311519623,
0.7432652711868286
] | 5 | 49 | true | O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OCC(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)c12 | [M+H]+ | Flavones |
597.179993 | 1 | [
69.03700256347656,
71.05000305175781,
71.05599975585938,
85.03199768066406,
121.03199768066406,
121.04399871826172,
122.03500366210938,
129.0570068359375,
129.06100463867188,
130.06300354003906,
147.06100463867188,
153.02699279785156,
177.06199645996094,
197.10699462890625,
203.04299926757812,
204.03700256347656,
204.0469970703125,
209.02499389648438,
209.0780029296875,
215.13099670410156,
229.09800720214844,
237.11399841308594,
241.09100341796875,
241.0970001220703,
241.1020050048828,
242.08700561523438,
247.14700317382812,
250.2030029296875,
255.11700439453125,
261.1189880371094,
261.1369934082031,
263.0580139160156,
269.0979919433594,
270.09600830078125,
270.1080017089844,
271.0840148925781,
271.10198974609375,
271.1199951171875,
273.1199951171875,
275.12701416015625,
283.10400390625,
285.1409912109375,
287.0539855957031,
287.0979919433594,
287.1109924316406,
288.0849914550781,
288.10400390625,
289.0679931640625,
289.0870056152344,
289.1180114746094,
289.14300537109375,
290.0769958496094,
290.0899963378906,
291.07598876953125,
291.10101318359375,
292.1579895019531,
292.2019958496094,
295.1830139160156,
296.1520080566406,
296.1650085449219,
296.2279968261719,
298.1650085449219,
298.2040100097656,
299.031005859375,
299.1520080566406,
299.1650085449219,
300.0840148925781,
300.1029968261719,
300.1090087890625,
301.0799865722656,
301.0929870605469,
301.125,
301.13800048828125,
301.2139892578125,
302.0780029296875,
302.09100341796875,
302.1289978027344,
302.1549987792969,
302.17401123046875,
303.052001953125,
303.0589904785156,
303.0719909667969,
303.09100341796875,
303.1099853515625,
303.1679992675781,
304.1369934082031,
305.0950012207031,
305.1080017089844,
305.1210021972656,
305.15301513671875,
315.1260070800781,
327.09600830078125,
328.09600830078125,
328.1090087890625,
328.135986328125,
329.0849914550781,
329.0979919433594,
329.1109924316406,
329.1180114746094,
331.0929870605469,
331.1929931640625,
332.0989990234375,
340.1780090332031,
340.18499755859375,
353.218994140625,
355.0920104980469,
373.2090148925781,
375.2120056152344,
375.24798583984375,
377.20599365234375,
379.09698486328125,
379.1189880371094,
387.1820068359375,
391.21600341796875,
391.260009765625,
393.2080078125,
393.2300109863281,
417.1310119628906,
589.1950073242188,
595.2750244140625,
595.302001953125,
595.3109741210938,
596.2369995117188,
596.3989868164062,
596.4349975585938,
597.2540283203125,
597.281005859375,
597.3170166015625,
597.343994140625,
597.3619995117188,
597.3800048828125,
597.3980102539062,
598.27197265625,
598.281005859375,
598.343994140625,
598.35302734375,
598.3800048828125,
598.3980102539062,
598.4249877929688,
599.2639770507812,
599.3270263671875,
599.35400390625,
599.3720092773438,
599.4080200195312,
600.2739868164062,
600.302001953125,
600.3560180664062,
600.3829956054688,
600.4459838867188,
601.2139892578125,
601.2319946289062,
601.2680053710938,
601.3040161132812,
601.322021484375,
601.3489990234375,
601.3670043945312,
601.3759765625,
601.3939819335938,
601.4119873046875,
601.4299926757812,
601.4400024414062,
602.1719970703125,
602.2620239257812,
602.2979736328125,
602.3159790039062,
602.333984375,
602.35302734375,
602.3889770507812,
602.4249877929688,
603.1580200195312,
603.176025390625,
603.2119750976562,
603.239013671875,
603.2839965820312,
603.302001953125,
603.3109741210938,
603.3480224609375,
603.3660278320312,
603.3839721679688,
603.4110107421875,
603.43798828125,
604.1799926757812,
604.1900024414062,
604.2080078125,
604.2260131835938,
604.2440185546875,
604.27099609375,
604.2979736328125,
604.3159790039062,
604.343994140625,
604.3889770507812,
604.406982421875,
604.4340209960938,
605.1859741210938,
605.2039794921875,
605.2319946289062,
605.25,
605.2680053710938,
605.31298828125,
605.3400268554688,
605.3579711914062,
605.3770141601562,
605.4310302734375,
605.4400024414062,
606.219970703125,
606.22900390625,
606.2470092773438,
606.2739868164062,
606.302001953125,
606.3200073242188,
606.3289794921875,
606.3560180664062,
606.3740234375,
607.2360229492188,
607.2639770507812,
607.291015625,
607.3090209960938,
607.3270263671875,
607.35400390625,
607.3629760742188,
607.3820190429688,
607.4000244140625,
608.2260131835938,
608.2630004882812,
608.3259887695312,
608.35400390625,
608.4359741210938,
609.2080078125,
609.27197265625,
609.2899780273438,
609.3259887695312,
609.35400390625,
609.3629760742188,
609.3720092773438,
609.3900146484375,
609.4169921875,
609.4359741210938,
610.291015625,
610.3460083007812,
610.35498046875,
610.3820190429688,
610.3909912109375,
610.427001953125,
611.14697265625,
611.1649780273438,
611.1740112304688,
611.1920166015625,
611.2109985351562,
611.2470092773438,
611.3289794921875,
611.3469848632812,
611.3560180664062,
611.375,
611.4199829101562,
612.1580200195312,
612.177001953125,
612.2039794921875,
613.1430053710938,
613.2979736328125
] | [
0.007000000216066837,
0.027000000700354576,
0.013000000268220901,
0.0729999989271164,
0.10700000077486038,
0.019999999552965164,
0.013000000268220901,
0.05299999937415123,
0.05299999937415123,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.11999999731779099,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.019999999552965164,
0.013000000268220901,
0.03999999910593033,
0.007000000216066837,
0.007000000216066837,
0.11299999803304672,
0.013000000268220901,
0.019999999552965164,
0.007000000216066837,
0.03999999910593033,
0.05299999937415123,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.013000000268220901,
0.2329999953508377,
0.16699999570846558,
0.05999999865889549,
0.08699999749660492,
0.14000000059604645,
0.18000000715255737,
0.007000000216066837,
0.007000000216066837,
0.04699999839067459,
0.04699999839067459,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.019999999552965164,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.019999999552965164,
0.007000000216066837,
0.027000000700354576,
0.007000000216066837,
0.007000000216066837,
0.746999979019165,
0.5929999947547913,
0.05299999937415123,
0.019999999552965164,
0.007000000216066837,
0.14000000059604645,
0.17299999296665192,
0.013000000268220901,
0.027000000700354576,
0.027000000700354576,
0.007000000216066837,
0.007000000216066837,
0.032999999821186066,
0.03999999910593033,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.027000000700354576,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
1,
0.15299999713897705,
0.13300000131130219,
0.013000000268220901,
0.013000000268220901,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.032999999821186066,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.013000000268220901,
0.019999999552965164,
0.032999999821186066,
0.019999999552965164,
0.032999999821186066,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.027000000700354576,
0.007000000216066837,
0.027000000700354576,
0.013000000268220901,
0.019999999552965164,
0.007000000216066837,
0.013000000268220901,
0.013000000268220901,
0.019999999552965164,
0.007000000216066837,
0.027000000700354576,
0.007000000216066837,
0.007000000216066837,
0.019999999552965164,
0.027000000700354576,
0.03999999910593033,
0.013000000268220901,
0.007000000216066837,
0.027000000700354576,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.019999999552965164,
0.013000000268220901,
0.019999999552965164,
0.013000000268220901,
0.03999999910593033,
0.007000000216066837,
0.007000000216066837,
0.032999999821186066,
0.0729999989271164,
0.11299999803304672,
0.019999999552965164,
0.032999999821186066,
0.032999999821186066,
0.027000000700354576,
0.019999999552965164,
0.013000000268220901,
0.019999999552965164,
0.007000000216066837,
0.013000000268220901,
0.013000000268220901,
0.013000000268220901,
0.027000000700354576,
0.03999999910593033,
0.013000000268220901,
0.007000000216066837,
0.013000000268220901,
0.007000000216066837,
0.03999999910593033,
0.013000000268220901,
0.013000000268220901,
0.032999999821186066,
0.019999999552965164,
0.032999999821186066,
0.027000000700354576,
0.032999999821186066,
0.013000000268220901,
0.032999999821186066,
0.019999999552965164,
0.013000000268220901,
0.013000000268220901,
0.013000000268220901,
0.013000000268220901,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.019999999552965164,
0.03999999910593033,
0.03999999910593033,
0.027000000700354576,
0.013000000268220901,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.019999999552965164,
0.019999999552965164,
0.013000000268220901,
0.019999999552965164,
0.007000000216066837,
0.007000000216066837,
0.027000000700354576,
0.03999999910593033,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.013000000268220901,
0.007000000216066837,
0.027000000700354576,
0.027000000700354576,
0.027000000700354576,
0.019999999552965164,
0.013000000268220901,
0.019999999552965164,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.013000000268220901,
0.013000000268220901,
0.007000000216066837,
0.019999999552965164,
0.07999999821186066,
0.07999999821186066,
0.10700000077486038,
0.027000000700354576,
0.032999999821186066,
0.007000000216066837,
0.019999999552965164,
0.019999999552965164,
0.013000000268220901,
0.013000000268220901,
0.027000000700354576,
0.019999999552965164,
0.027000000700354576,
0.007000000216066837,
0.007000000216066837
] | 14 | 37 | false | CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O | [M+H]+ | Flavanones |
301.143433 | 1 | [
50.07044982910156,
50.425262451171875,
53.002906799316406,
53.039310455322266,
53.93985366821289,
55.01859664916992,
55.055030822753906,
55.29281234741211,
55.93513488769531,
56.05019760131836,
56.94295883178711,
57.070613861083984,
57.935543060302734,
58.065860748291016,
58.99576187133789,
59.04986572265625,
59.19579315185547,
61.0113639831543,
61.181663513183594,
61.308963775634766,
61.760475158691406,
61.91996383666992,
62.01042556762695,
62.015010833740234,
62.019195556640625,
62.02188491821289,
62.62531280517578,
63.00718307495117,
63.0225830078125,
63.026981353759766,
63.99834442138672,
65.03929901123047,
65.4063491821289,
65.85220336914062,
67.05493927001953,
67.7391357421875,
68.96321105957031,
68.99772644042969,
69.03413391113281,
69.0705795288086,
69.29048919677734,
69.79863739013672,
69.93463134765625,
69.95072174072266,
70.0657730102539,
70.59237670898438,
70.94243621826172,
70.95663452148438,
70.95854187011719,
70.9604721069336,
71.0498275756836,
71.08626556396484,
71.9299545288086,
71.93206787109375,
72.0450668334961,
72.08152770996094,
72.79074096679688,
72.9377670288086,
73.94550323486328,
74.17343139648438,
74.95343017578125,
75.69330596923828,
75.89644622802734,
75.94060516357422,
77.3604965209961,
77.71444702148438,
77.74192810058594,
78.04695892333984,
78.1800308227539,
79.02180480957031,
79.0547866821289,
80.02517700195312,
81.03404998779297,
81.07048797607422,
82.11893463134766,
82.54153442382812,
83.01335906982422,
83.0496597290039,
83.08612060546875,
85.10176086425781,
86.060546875,
86.09701538085938,
86.10454559326172,
86.42115020751953,
86.95335388183594,
87.49744415283203,
87.90021514892578,
87.90695190429688,
87.94509887695312,
87.96115112304688,
88.91478729248047,
88.95291900634766,
88.96884155273438,
89.06018829345703,
89.94039154052734,
89.96405029296875,
90.35790252685547,
90.94816589355469,
91.05472564697266,
91.94863891601562,
91.95591735839844,
92.05803680419922,
92.06086730957031,
93.03390502929688,
93.07046508789062,
94.72518157958984,
95.0495834350586,
95.08592224121094,
96.05747985839844,
97.06522369384766,
98.03652954101562,
98.09691619873047,
98.97573852539062,
100.03981018066406,
100.07632446289062,
100.08706665039062,
100.11260986328125,
102.05518341064453,
102.929931640625,
102.94801330566406,
103.0545883178711,
103.92216491699219,
104.05856323242188,
104.06239318847656,
104.07095336914062,
104.90930938720703,
104.96367645263672,
105.0339584350586,
105.06635284423828,
105.07026672363281,
105.0738754272461,
105.9173812866211,
105.93506622314453,
105.97140502929688,
106.07354736328125,
106.92515563964844,
107.04944610595703,
107.08601379394531,
107.95073699951172,
108.95855712890625,
109.0289535522461,
109.0650634765625,
109.10152435302734,
111.04434204101562,
113.02374267578125,
114.94815063476562,
115.05448913574219,
116.07095336914062,
116.92974090576172,
116.98628234863281,
117.07003021240234,
117.917236328125,
117.93494415283203,
118.925048828125,
118.929931640625,
118.94261169433594,
119.04931640625,
119.0858383178711,
119.93305969238281,
119.95662689208984,
120.08106994628906,
120.74140930175781,
120.94071197509766,
120.95835876464844,
121.06501007080078,
121.1013412475586,
121.7458267211914,
122.0680923461914,
122.94091033935547,
122.97389221191406,
123.04414367675781,
123.08058166503906,
123.92766571044922,
123.94544219970703,
124.0520248413086,
124.27938842773438,
124.31444549560547,
124.93550872802734,
125.05980682373047,
125.96121978759766,
126.87545013427734,
128.0623016357422,
128.70343017578125,
128.8048095703125,
129.0701141357422,
130.96292114257812,
130.99017333984375,
131.04934692382812,
131.0858612060547,
131.9614715576172,
132.94044494628906,
132.958251953125,
133.93235778808594,
133.94837951660156,
133.9616241455078,
133.96640014648438,
134.91978454589844,
134.94012451171875,
134.95614624023438,
135.04408264160156,
135.08023071289062,
135.11695861816406,
135.92758178710938,
135.94549560546875,
136.53179931640625,
136.93539428710938,
136.95323181152344,
137.02340698242188,
137.05972290039062,
138.9510955810547,
139.0390167236328,
139.07530212402344,
140.07090759277344,
141.06983947753906,
143.085693359375,
145.0651092529297,
146.91854858398438,
146.93170166015625,
146.97616577148438,
147.92755126953125,
148.9718017578125,
149.05975341796875,
149.961181640625,
149.9726104736328,
150.95106506347656,
150.96875,
151.03915405273438,
151.07568359375,
151.95892333984375,
151.9694061279297,
152.04681396484375,
152.0619354248047,
152.95152282714844,
152.9666290283203,
153.05479431152344,
153.0697479248047,
153.56410217285156,
153.9380340576172,
153.95936584472656,
154.02610778808594,
154.05813598632812,
155.08555603027344,
155.95489501953125,
156.0570526123047,
157.06504821777344,
160.93539428710938,
161.0599822998047,
162.95101928710938,
162.96897888183594,
163.0388641357422,
163.07545471191406,
164.96694946289062,
164.98526000976562,
165.0546875,
165.06983947753906,
165.93817138671875,
166.0579376220703,
166.0775909423828,
166.98228454589844,
167.03384399414062,
167.0420684814453,
167.0703582763672,
167.0856170654297,
167.40545654296875,
167.9717254638672,
168.03726196289062,
168.07809448242188,
168.67604064941406,
168.7019500732422,
168.92539978027344,
168.96163940429688,
168.97935485839844,
169.0646514892578,
170.96188354492188,
171.08045959472656,
171.9005584716797,
173.06033325195312,
175.94252014160156,
175.9588165283203,
176.93017578125,
176.9503936767578,
177.05450439453125,
177.07025146484375,
177.9380340576172,
178.0626220703125,
178.07798767089844,
178.946044921875,
178.9659423828125,
179.0806884765625,
179.8907928466797,
180.0416259765625,
180.88803100585938,
180.96157836914062,
180.9989013671875,
181.0443878173828,
181.0647735595703,
182.02096557617188,
182.07200622558594,
183.08041381835938,
183.94920349121094,
184.6371307373047,
185.94912719726562,
186.1632537841797,
186.93603515625,
187.16722106933594,
189.05450439453125,
190.0625762939453,
190.96629333496094,
191.0703125,
192.00338745117188,
192.9615936279297,
193.0496826171875,
193.10096740722656,
193.953369140625,
193.96270751953125,
194.0531463623047,
194.07264709472656,
195.02911376953125,
195.0651397705078,
195.08030700683594,
195.85745239257812,
195.89671325683594,
195.94863891601562,
196.06837463378906,
196.08421325683594,
197.04464721679688,
197.0707550048828,
198.0522918701172,
199.0560302734375,
200.0317840576172,
202.07723999023438,
205.08619689941406,
205.10098266601562,
206.8675994873047,
207.06541442871094,
207.0803985595703,
208.0883331298828,
208.97637939453125,
209.09523010253906,
210.97210693359375,
211.07518005371094,
211.97486877441406,
213.86767578125,
215.90087890625,
219.90069580078125,
219.92706298828125,
220.90316772460938,
222.10208129882812,
222.89852905273438,
223.07550048828125,
224.0821533203125,
224.87786865234375,
236.08287048339844,
238.097412109375,
238.9141845703125,
239.07069396972656,
239.8269805908203,
240.23193359375,
240.90902709960938,
250.60830688476562,
251.07029724121094,
251.1071319580078,
252.07550048828125,
252.11056518554688,
253.08642578125,
262.6153869628906,
265.0849304199219,
266.0929870605469,
267.0653991699219,
267.1007080078125,
268.07525634765625,
268.10748291015625,
268.5067138671875,
269.1175537109375,
270.97564697265625,
287.0423278808594,
288.368408203125,
302.21148681640625,
309.2871398925781
] | [
0.0005846900166943669,
0.0012579200556501746,
0.0008866399875842035,
0.002755850087851286,
0.00728012016043067,
0.005994770210236311,
0.006240000016987324,
0.0015203499933704734,
0.21237389743328094,
0.0010210600448772311,
0.019978530704975128,
0.03847423940896988,
0.003128610085695982,
0.03226941078901291,
0.005672070197761059,
0.001004229998216033,
0.0005813700263388455,
1,
0.0005460599786601961,
0.002539640059694648,
0.0019727100152522326,
0.0018976599676534534,
0.0015402899589389563,
0.004916110076010227,
0.5595587491989136,
0.0013161799870431423,
0.0010673899669200182,
0.0014807600528001785,
0.0013807700015604496,
0.0368318110704422,
0.0016206499421969056,
0.020467689260840416,
0.0010100699728354812,
0.0004601599939633161,
0.013464920222759247,
0.0030708799604326487,
0.003954309970140457,
0.001201509963721037,
0.0012140499893575907,
0.00759040005505085,
0.00218190997838974,
0.001783519983291626,
0.002496609929949045,
0.0021029699128121138,
0.0009718399960547686,
0.0019259799737483263,
0.013796449638903141,
0.002438080031424761,
0.09728351980447769,
0.002129669999703765,
0.0020387000404298306,
0.009904789738357067,
0.150236114859581,
0.0019976699259132147,
0.0018737900536507368,
0.0006981699843890965,
0.001994580030441284,
0.2749723792076111,
0.03872422128915787,
0.0012433100491762161,
0.009462730027735233,
0.0009962000185623765,
0.000497629982419312,
0.0018044100143015385,
0.0016876800218597054,
0.0017865699483081698,
0.001296960050240159,
0.0020764200016856194,
0.0012823300203308463,
0.05349047854542732,
0.022564420476555824,
0.0005956299719400704,
0.0012117399601265788,
0.013950110413134098,
0.0025504198856651783,
0.0014783800579607487,
0.05622820928692818,
0.004700920078903437,
0.0020314499270170927,
0.004285879898816347,
0.0007115899934433401,
0.00394691014662385,
0.0005317800096236169,
0.0021758100483566523,
0.0014372100122272968,
0.0018922099843621254,
0.0013219499960541725,
0.0731302872300148,
0.0022451800759881735,
0.0037961099296808243,
0.012925360351800919,
0.02037614956498146,
0.013443689793348312,
0.0074178799986839294,
0.1090397983789444,
0.0022549598943442106,
0.0009911200031638145,
0.3702857792377472,
0.5768398642539978,
0.0029143199790269136,
0.0034278701059520245,
0.0499269999563694,
0.0007727299816906452,
0.0007131299935281277,
0.0037955099251121283,
0.0023526600562036037,
0.00687415013089776,
0.008944709785282612,
0.0034054399002343416,
0.0007948100101202726,
0.000616599980276078,
0.0007124000112526119,
0.0024760100059211254,
0.0023066699504852295,
0.0005811299779452384,
0.000484070013044402,
0.0008881899993866682,
0.0009318100055679679,
0.0025052600540220737,
0.03651595115661621,
0.00903782993555069,
0.006760660093277693,
0.0008434199844487011,
0.00621616980060935,
0.0010910900309681892,
0.0010067400289699435,
0.04289313033223152,
0.004558850079774857,
0.0009820599807426333,
0.04961292818188667,
0.0008469499880447984,
0.1907060742378235,
0.039655618369579315,
0.010678820312023163,
0.0010500299977138638,
0.021360600367188454,
0.0070442198775708675,
0.002037320053204894,
0.04149087890982628,
0.048423878848552704,
0.001039130031131208,
0.011816009879112244,
0.0022347799967974424,
0.0024352099280804396,
0.0006343799759633839,
0.005530910100787878,
0.01673123985528946,
0.0012928999494761229,
0.018225569278001785,
0.0016794699477031827,
0.012757539749145508,
0.09011127054691315,
0.006969530135393143,
0.3639770448207855,
0.00544585008174181,
0.014785540290176868,
0.0012311700265854597,
0.0007818100275471807,
0.002024879911914468,
0.0019526300020515919,
0.0023499999660998583,
0.0013241299893707037,
0.053329579532146454,
0.008592139929533005,
0.013379859738051891,
0.0006803600117564201,
0.0018165999790653586,
0.0006379500264301896,
0.002578350016847253,
0.0025411699898540974,
0.007760209962725639,
0.0007327800267376006,
0.022612400352954865,
0.005746480077505112,
0.027028199285268784,
0.0015362600097432733,
0.0005389499710872769,
0.022037290036678314,
0.003971999976783991,
0.007681860122829676,
0.0015240199863910675,
0.007144299801439047,
0.0007212400087155402,
0.0011447699507698417,
0.003992840182036161,
0.03568233922123909,
0.0012954199919477105,
0.006224129814654589,
0.0008437299984507263,
0.001905329991132021,
0.004332010168582201,
0.541917085647583,
0.001170060015283525,
0.045987699180841446,
0.001856100047007203,
0.004002309869974852,
0.006255920045077801,
0.0006591500132344663,
0.11433505266904831,
0.0011053599882870913,
0.0010064400266855955,
0.0005827100249007344,
0.12528137862682343,
0.0005441600224003196,
0.0015927599743008614,
0.1955888718366623,
0.005652769934386015,
0.0009300099918618798,
0.027867989614605904,
0.018540579825639725,
0.020059829577803612,
0.01652885042130947,
0.000557939987629652,
0.004556260071694851,
0.0006319999811239541,
0.002174810040742159,
0.0014000999508425593,
0.000524090020917356,
0.05550763010978699,
0.0045110201463103294,
0.8227914571762085,
0.0031384099274873734,
0.017347009852528572,
0.00706487987190485,
0.09885281324386597,
0.49883726239204407,
0.003531340043991804,
0.002313199918717146,
0.06697718054056168,
0.0039429799653589725,
0.03807513043284416,
0.010622690431773663,
0.00601988984271884,
0.07818283140659332,
0.01841329038143158,
0.0037510499823838472,
0.0029921100940555334,
0.042770400643348694,
0.012175340205430984,
0.0009892400121316314,
0.0007100300281308591,
0.0011009499430656433,
0.0005391900194808841,
0.002277489984408021,
0.0009692999883554876,
0.0941983088850975,
0.0007110000005923212,
0.06331977248191833,
0.005871419794857502,
0.0008636100101284683,
0.0022726000752300024,
0.0018015799578279257,
0.016614630818367004,
0.010731049813330173,
0.02979237027466297,
0.04948832094669342,
0.0007459099870175123,
0.006555640138685703,
0.14225293695926666,
0.12697826325893402,
0.0008732600254006684,
0.025837039574980736,
0.02829200029373169,
0.001133739948272705,
0.0013864999637007713,
0.008909869939088821,
0.011330479755997658,
0.001708570052869618,
0.0027579700108617544,
0.0014610199723392725,
0.025501970201730728,
0.006518030073493719,
0.0010536200134083629,
0.0006875600083731115,
0.0020760500337928534,
0.0033126201014965773,
0.0023263399489223957,
0.001680550049059093,
0.010812190361320972,
0.007397709880024195,
0.004444850143045187,
0.013794000260531902,
0.0007309700013138354,
0.05967231094837189,
0.0026496900245547295,
0.013669289648532867,
0.128503680229187,
0.005884320009499788,
0.0010126499691978097,
0.0024620199110358953,
0.04733484983444214,
0.02944326028227806,
0.11279928684234619,
0.0008244899800047278,
0.0015067399945110083,
0.0012440100545063615,
0.0051188101060688496,
0.0007598500233143568,
0.0006979500176385045,
0.010881859809160233,
0.0015284999972209334,
0.002124170074239373,
0.002292440040037036,
0.002692159963771701,
0.0023625600151717663,
0.0008015300263650715,
0.009006439708173275,
0.01096372026950121,
0.03895337134599686,
0.002545469906181097,
0.2629338502883911,
0.0012625199742615223,
0.0020320299081504345,
0.0013630399480462074,
0.0024442600551992655,
0.000985180027782917,
0.002821010071784258,
0.001256900024600327,
0.17078684270381927,
0.007580209989100695,
0.01683739945292473,
0.001693689962849021,
0.058310698717832565,
0.02902502939105034,
0.0010991400340572,
0.0009974599815905094,
0.0005867599975317717,
0.008451960049569607,
0.0006108299712650478,
0.002341619925573468,
0.0006973400013521314,
0.002447660081088543,
0.0011745099909603596,
0.0018145600333809853,
0.0006358600221574306,
0.002160470001399517,
0.000911790004465729,
0.00333044002763927,
0.0005434000049717724,
0.12290100753307343,
0.0006745100254192948,
0.0018456500256434083,
0.006134800147265196,
0.0006679500220343471,
0.006522439885884523,
0.0024099200963974,
0.001686739968135953,
0.0007992199971340597,
0.002742090029641986,
0.0042827799916267395,
0.0006974000134505332,
0.000643510022200644,
0.0006265299743972719,
0.000650610018055886,
0.0017491299659013748,
0.0007040200289338827,
0.002999919932335615,
0.004559659864753485,
0.0029739700257778168,
0.002874729922041297,
0.0009734799969010055,
0.004325559828430414,
0.0005240400205366313,
0.0006841500289738178,
0.0008317999891005456,
0.0017668999498710036,
0.0007005700026638806,
0.009214820340275764,
0.0019785501062870026,
0.007507460191845894,
0.0016306700417771935,
0.0006305400165729225,
0.0028924099169671535,
0.0008459900273010135,
0.0007328700157813728,
0.002032390097156167,
0.001202340004965663,
0.0009516500285826623,
0.0024823900312185287
] | 56 | 9 | false | COc1c(C)c(O)c(C)c(O)c1C(=O)CCc1ccccc1 | [M+H]+ | Chalcones |
751.329712 | 1 | [
53.03858184814453,
65.00218963623047,
67.01783752441406,
69.03349304199219,
71.01275634765625,
72.08078002929688,
77.00218963623047,
79.01783752441406,
79.05422973632812,
81.03349304199219,
81.06987762451172,
83.01275634765625,
83.04914093017578,
84.00800323486328,
85.02841186523438,
86.09642791748047,
91.05422973632812,
93.06987762451172,
95.01275634765625,
95.04914093017578,
97.07601928710938,
98.06004333496094,
99.09166717529297,
100.07569122314453,
101.1073226928711,
103.05422973632812,
103.12297058105469,
105.06987762451172,
107.01275634765625,
109.02841186523438,
111.04405975341797,
112.07569122314453,
113.05970764160156,
114.09133911132812,
115.07536315917969,
117.09101104736328,
120.08078002929688,
121.02841186523438,
123.04405975341797,
125.07093811035156,
127.08659362792969,
129.10223388671875,
131.04913330078125,
131.11788940429688,
133.06478881835938,
135.00767517089844,
137.0233154296875,
139.03897094726562,
139.0865936279297,
140.0818328857422,
141.05462646484375,
141.10223388671875,
143.0702667236328,
143.11788940429688,
145.08592224121094,
147.0440673828125,
148.07568359375,
149.05970764160156,
151.0753631591797,
153.06585693359375,
153.09100341796875,
154.04986572265625,
154.0974884033203,
155.0814971923828,
156.11314392089844,
157.09715270996094,
157.122314453125,
158.1287841796875,
159.11279296875,
162.01856994628906,
164.0342254638672,
164.0706024169922,
166.04986572265625,
166.0862579345703,
168.06552124023438,
168.10191345214844,
169.09715270996094,
170.0811767578125,
170.0924072265625,
170.1175537109375,
171.11279296875,
172.09681701660156,
172.10804748535156,
172.13320922851562,
174.1237030029297,
182.0924072265625,
184.10804748535156,
186.1237030029297,
188.0342254638672,
188.13934326171875,
190.04986572265625,
192.0291290283203,
192.06552124023438,
194.04478454589844,
194.0811767578125,
196.0604248046875,
196.09681701660156,
197.10330200195312,
198.07608032226562,
198.1124725341797,
199.11895751953125,
200.09173583984375,
200.12811279296875,
201.1345977783203,
202.1073760986328,
203.15025329589844,
206.0811767578125,
208.09681701660156,
210.1124725341797,
211.0713348388672,
212.10296630859375,
212.12811279296875,
214.11862182617188,
214.14376831054688,
216.159423828125,
217.02438354492188,
220.09681701660156,
221.05567932128906,
223.0713348388672,
225.08697509765625,
225.0982208251953,
227.10263061523438,
229.1295166015625,
231.13392639160156,
237.08697509765625,
239.10263061523438,
263.1026306152344,
265.1182861328125,
267.1339416503906,
269.1495666503906,
271.16522216796875,
273.1808776855469,
277.1182861328125,
279.1339416503906,
280.1291809082031,
288.0978698730469,
290.113525390625,
292.1291809082031,
294.14483642578125,
296.1604919433594,
298.1761169433594,
300.1917724609375,
302.2074279785156,
305.1131896972656,
307.12884521484375,
316.0928039550781,
318.10845947265625,
320.1241149902344,
322.1397399902344,
324.1553955078125,
326.1710510253906,
328.18670654296875,
331.10369873046875,
333.1193542480469,
335.1237487792969,
335.135009765625,
337.150634765625,
339.1662902832031,
341.18194580078125,
343.1976013183594,
345.2132568359375,
361.1870422363281,
363.2026672363281,
365.21832275390625,
391.1976013183594,
395.2289123535156,
403.1976013183594,
405.2132568359375,
405.2496337890625,
407.2289123535156,
411.1550598144531,
413.17071533203125,
415.1863708496094,
417.2019958496094,
418.20849609375,
420.2241516113281,
422.23980712890625,
424.2554626464844,
430.197265625,
433.2081604003906,
448.21905517578125,
450.2347106933594,
456.1765441894531,
458.1921691894531,
460.2554626464844,
462.2710876464844,
485.2030944824219,
487.2187194824219,
520.2401733398438,
526.2547607421875,
529.2656860351562,
539.213623046875,
539.25,
541.2293090820312,
541.2656860351562,
543.2449340820312,
543.2813110351562,
544.2401733398438,
550.2296142578125,
552.2088623046875,
554.2245483398438,
554.2609252929688,
556.2401733398438,
556.2765502929688,
558.255859375,
558.292236328125,
560.271484375,
560.307861328125,
562.2871704101562,
562.3235473632812,
563.2459716796875,
569.2606201171875,
580.2037963867188,
581.2606201171875,
582.2194213867188,
582.255859375,
583.2762451171875,
584.235107421875,
584.271484375,
586.250732421875,
586.2871704101562,
588.2664184570312,
588.3027954101562,
590.3184204101562,
594.255859375,
596.271484375,
598.2871704101562,
600.3027954101562,
601.2616577148438,
603.2772827148438,
607.2510986328125,
609.2667236328125,
611.2824096679688,
613.2980346679688,
615.3136596679688,
617.329345703125,
626.2820434570312,
635.2459716796875,
637.2616577148438,
639.2772827148438,
641.29296875,
643.30859375,
659.2671508789062,
669.25146484375,
671.2671508789062,
673.2827758789062,
675.2772827148438,
689.29296875,
691.30859375,
693.3242797851562,
695.3399047851562,
705.3242797851562,
707.3399047851562,
721.3191528320312,
723.3348388671875,
733.3191528320312,
734.3031616210938,
749.3140869140625,
751.3297119140625
] | [
0.05348207801580429,
0.007505537010729313,
0.024075137451291084,
0.02378804050385952,
0.0034861783497035503,
0.017225822433829308,
0.033877450972795486,
0.038471002131700516,
0.008161759003996849,
0.06709867715835571,
0.006275121122598648,
0.0050857188180089,
0.0035271921660751104,
0.009638257324695587,
0.007792633958160877,
0.14711672067642212,
0.031334590166807175,
0.012181117199361324,
0.02522352524101734,
0.022926749661564827,
0.024485275149345398,
0.003035025903955102,
0.06722172349691391,
0.005536871496587992,
0.10712821036577225,
0.19046837091445923,
0.01587236486375332,
0.05438438057899475,
0.008858994580805302,
0.29046016931533813,
0.11184480041265488,
0.016364531591534615,
0.0012304158881306648,
0.07218439877033234,
0.0076285782270133495,
0.009679271839559078,
0.13054712116718292,
0.02399311028420925,
0.030965466052293777,
0.009761299006640911,
0.05471249297261238,
0.09835124015808105,
0.05114428699016571,
0.008079730905592442,
0.022311542183160782,
0.06521204113960266,
1,
0.009843327105045319,
0.008284800685942173,
0.014764990657567978,
0.0009433188242837787,
0.03949635103344917,
0.019399557262659073,
0.03174472972750664,
0.016282502561807632,
0.0009023050079122186,
0.03182675689458847,
0.043269626796245575,
0.0023377900943160057,
0.010540562681853771,
0.015380198135972023,
0.02165531925857067,
0.02436223439872265,
0.035230908542871475,
0.026617996394634247,
0.022188499569892883,
0.017348863184452057,
0.06295628100633621,
0.017800016328692436,
0.006726273335516453,
0.012550242245197296,
0.00881798006594181,
0.05417931079864502,
0.06525305658578873,
0.0050857188180089,
0.0111147565767169,
0.013452546671032906,
0.010868673212826252,
0.0101714376360178,
0.015913378447294235,
0.005536871496587992,
0.013780658133327961,
0.01763596013188362,
0.01127881184220314,
0.006357148755341768,
0.0242391936480999,
0.04142400249838829,
0.029078828170895576,
0.00004101386366528459,
0.017676975578069687,
0.01841522380709648,
0.0018456238321959972,
0.011442868039011955,
0.06139775365591049,
0.02883274480700493,
0.008776966482400894,
0.021409235894680023,
0.05290788412094116,
0.012386186979711056,
0.01833319664001465,
0.05705028399825096,
0.017841029912233353,
0.024116151034832,
0.04892953857779503,
0.01189402025192976,
0.011032729409635067,
0.010499549098312855,
0.005741940811276436,
0.0035271921660751104,
0.013247477822005749,
0.009925355203449726,
0.016364531591534615,
0.011976048350334167,
0.013042408041656017,
0.009925355203449726,
0.006644245702773333,
0.027971453964710236,
0.009515216574072838,
0.02333688735961914,
0.02112213894724846,
0.008448855951428413,
0.007464522961527109,
0.03785579651594162,
0.005700926762074232,
0.005372816231101751,
0.005495857447385788,
0.03383643552660942,
0.0960954800248146,
0.07595767080783844,
0.008284800685942173,
0.007054384332150221,
0.009228118695318699,
0.15696005523204803,
0.12254942208528519,
0.02391108125448227,
0.07148716598749161,
0.06328438967466354,
0.16659830510616302,
0.16270199418067932,
0.03350832685828209,
0.040808793157339096,
0.06533508002758026,
0.04995488375425339,
0.08145353198051453,
0.06484291702508926,
0.03359035402536392,
0.023418916389346123,
0.06631941348314285,
0.1644245684146881,
0.02469034492969513,
0.008366827853024006,
0.0111147565767169,
0.0005331801949068904,
0.023706013336777687,
0.03432860225439072,
0.0005741940694861114,
0.002747928723692894,
0.008448855951428413,
0.01595439203083515,
0.028094496577978134,
0.00943318847566843,
0.01866130717098713,
0.0403166264295578,
0.063694529235363,
0.02075301483273506,
0.0242391936480999,
0.01021245215088129,
0.045525386929512024,
0.011811992153525352,
0.11820194870233536,
0.016282502561807632,
0.06217701733112335,
0.029735051095485687,
0.009761299006640911,
0.01357558835297823,
0.016159461811184883,
0.08329915255308151,
0.02132720872759819,
0.02358297072350979,
0.02378804050385952,
0.04380280524492264,
0.02444426156580448,
0.036010172218084335,
0.004511524923145771,
0.017594946548342705,
0.036174226552248,
0.011073742993175983,
0.020794028416275978,
0.016610614955425262,
0.02579771913588047,
0.007997702807188034,
0.024526290595531464,
0.013698630034923553,
0.07111803442239761,
0.12316463142633438,
0.186982199549675,
0.01341153308749199,
0.00943318847566843,
0.010581576265394688,
0.041916169226169586,
0.061684850603342056,
0.013985726982355118,
0.04544335976243019,
0.05495857447385788,
0.11024526506662369,
0.20260848104953766,
0.0322779081761837,
0.03650233894586563,
0.003281109035015106,
0.021860389038920403,
0.007177426014095545,
0.01763596013188362,
0.0006972356932237744,
0.019522598013281822,
0.006029037758708,
0.018128126859664917,
0.014108768664300442,
0.019399557262659073,
0.11159872263669968,
0.07644984126091003,
0.020301861688494682,
0.017389878630638123,
0.013288491405546665,
0.02612582966685295,
0.00611106539145112,
0.059018947184085846,
0.12706094980239868,
0.06701665371656418,
0.02916085720062256,
0.05528668686747551,
0.013083422556519508,
0.010827659629285336,
0.0101714376360178,
0.017061766237020493,
0.10351899266242981,
0.0004511525039561093,
0.06402263790369034,
0.030514312908053398,
0.02702813595533371,
0.027315232902765274,
0.12078582495450974,
0.02948896773159504,
0.04609958082437515,
0.01095070131123066,
0.012181117199361324,
0.03941432386636734,
0.01911246031522751,
0.018497252836823463,
0.027192190289497375,
0.05446641147136688,
0.03851201757788658,
0.09851529449224472,
0.012304158881306648,
0.0020096793305128813,
0.08194569498300552,
0.10310885310173035,
0.11590517312288284,
0.03818390518426895,
0.5703797936439514
] | 5 | 49 | true | NC(CCCCNC(=O)CNC(=O)c1cccc(O)c1O)C(=O)NC(CCCCNC(=O)c1cccc(O)c1O)C(=O)NC(Cc1ccccc1)C(=O)O | [M+H]+ | Tripeptides |
234.169968 | 1 | [
55.01900100708008,
55.05500030517578,
56.05799865722656,
57.034000396728516,
57.07099914550781,
59.04999923706055,
60.04499816894531,
61.01100158691406,
67.05500030517578,
69.03399658203125,
69.07099914550781,
70.06600189208984,
71.05000305175781,
72.08100128173828,
74.06099700927734,
74.93199920654297,
76.92900085449219,
79.05500030517578,
81.03399658203125,
81.06999969482422,
82.03700256347656,
82.0739974975586,
83.05000305175781,
83.08599853515625,
84.04499816894531,
85.02899932861328,
85.06500244140625,
86.09700012207031,
87.04499816894531,
89.05999755859375,
91.05500030517578,
93.06999969482422,
95.08599853515625,
97.06500244140625,
97.10199737548828,
98.09700012207031,
99.04399871826172,
101.05999755859375,
103.03900146484375,
105.06999969482422,
107.08599853515625,
108.08899688720703,
109.06500244140625,
109.10099792480469,
110.0719985961914,
111.04399871826172,
111.08100128173828,
113.05999755859375,
119.08599853515625,
121.10099792480469,
123.08100128173828,
125.05999755859375,
125.09600067138672,
126.06300354003906,
126.0999984741211,
135.11700439453125,
137.0540008544922,
137.0959930419922,
139.11199951171875,
143.07000732421875,
143.10699462890625,
145.1009979248047,
153.1269989013672,
154.94200134277344,
155.03799438476562,
163.11199951171875,
172.95199584960938,
181.1219940185547,
190.96299743652344,
193,
216.8520050048828,
233.2010040283203,
234.18600463867188,
234.2220001220703,
235.11900329589844,
235.2169952392578,
236.2209930419922
] | [
0.01899999938905239,
0.23199999332427979,
0.014000000432133675,
0.08100000023841858,
0.057999998331069946,
0.023000000044703484,
0.012000000104308128,
0.028999999165534973,
0.16699999570846558,
0.050999999046325684,
0.12800000607967377,
0.035999998450279236,
0.14800000190734863,
0.019999999552965164,
0.017000000923871994,
0.010999999940395355,
0.05999999865889549,
0.14399999380111694,
0.04100000113248825,
0.42800000309944153,
0.013000000268220901,
0.01899999938905239,
0.1379999965429306,
0.02800000086426735,
0.014000000432133675,
0.009999999776482582,
0.0820000022649765,
0.041999999433755875,
0.057999998331069946,
0.02199999988079071,
0.02500000037252903,
0.13500000536441803,
0.06599999964237213,
0.10599999874830246,
0.3070000112056732,
0.06499999761581421,
0.01899999938905239,
0.013000000268220901,
0.020999999716877937,
0.03200000151991844,
0.5720000267028809,
0.04699999839067459,
0.01600000075995922,
0.014999999664723873,
0.06499999761581421,
0.014999999664723873,
0.014999999664723873,
0.014000000432133675,
0.02500000037252903,
0.05900000035762787,
0.017999999225139618,
0.289000004529953,
1,
0.014000000432133675,
0.07800000160932541,
0.13600000739097595,
0.013000000268220901,
0.028999999165534973,
0.054999999701976776,
0.15399999916553497,
0.026000000536441803,
0.026000000536441803,
0.014000000432133675,
0.010999999940395355,
0.009999999776482582,
0.07000000029802322,
0.04100000113248825,
0.15800000727176666,
0.017999999225139618,
0.010999999940395355,
0.028999999165534973,
0.07000000029802322,
0.012000000104308128,
0.02199999988079071,
0.06400000303983688,
0.7900000214576721,
0.052000001072883606
] | 36 | 9 | false | CCC(O)CC1CCC(C(C)C(=O)O)O1 | [M+H4N]+ | null |
1,109.610229 | 1 | [
325.12200927734375,
343.12701416015625,
425.3489990234375,
444.39801025390625,
487.15301513671875,
487.1719970703125,
488.1499938964844,
505.17999267578125,
507.2090148925781,
605.4359741210938,
649.2639770507812,
650.2449951171875,
651.1909790039062,
651.2269897460938,
652.239013671875,
667.2069702148438,
667.2310180664062,
667.2659912109375,
668.22998046875,
668.2509765625,
669.2230224609375,
767.4710083007812,
767.5059814453125,
768.5009765625,
769.5020141601562,
785.4600219726562,
785.4970092773438,
786.4879760742188,
786.5139770507812,
787.5440063476562,
849.031005859375,
929.5150146484375,
929.5469970703125,
930.541015625,
947.5250244140625,
947.5689697265625,
948.531005859375,
948.593017578125,
950.5609741210938,
1091.5980224609375,
1091.6309814453125,
1091.7509765625,
1092.572998046875,
1092.60302734375,
1092.6429443359375,
1093.489990234375,
1102.1409912109375,
1109.5770263671875,
1109.6199951171875,
1109.656982421875
] | [
0.07599999755620956,
0.06499999761581421,
0.07999999821186066,
0.07599999755620956,
0.08399999886751175,
0.31700000166893005,
0.07599999755620956,
0.0729999989271164,
0.0689999982714653,
0.08799999952316284,
0.0689999982714653,
0.0689999982714653,
0.06499999761581421,
0.06499999761581421,
0.0689999982714653,
0.1679999977350235,
0.3440000116825104,
0.10700000077486038,
0.08399999886751175,
0.11800000071525574,
0.1679999977350235,
0.06499999761581421,
0.6069999933242798,
0.07599999755620956,
0.11500000208616257,
0.08399999886751175,
0.0689999982714653,
0.10700000077486038,
0.25200000405311584,
0.0989999994635582,
0.08799999952316284,
0.3440000116825104,
0.2370000034570694,
0.06499999761581421,
0.13699999451637268,
0.0949999988079071,
0.07599999755620956,
0.17599999904632568,
0.14900000393390656,
0.06499999761581421,
0.14100000262260437,
0.09200000017881393,
0.0689999982714653,
0.25200000405311584,
0.12200000137090683,
0.0949999988079071,
0.09200000017881393,
0.2290000021457672,
1,
0.20999999344348907
] | 5 | 25 | false | CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C | [M+H]+ | Dammarane and Protostane triterpenoids |
377.19696 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
49.00836944580078,
53.00328826904297,
55.01893997192383,
55.055320739746094,
56.998199462890625,
59.013851165771484,
61.02949905395508,
65.0396728515625,
67.0553207397461,
71.01384735107422,
81.03459167480469,
83.01384735107422,
85.02950286865234,
87.04515075683594,
89.06079864501953,
95.01384735107422,
97.02950286865234,
99.04515075683594,
101.06079864501953,
109.02950286865234,
111.04515075683594,
113.06079864501953,
115.07644653320312,
117.09210205078125,
123.04515075683594,
127.07644653320312,
205.12339782714844,
207.0662841796875,
207.13905334472656,
209.08192443847656,
211.0975799560547,
221.15469360351562,
233.15469360351562,
235.13397216796875,
247.0975799560547,
247.17034912109375,
249.1132354736328,
251.12887573242188,
253.14453125,
259.09759521484375,
261.11322021484375,
261.1496276855469,
261.1860046386719,
263.1288757324219,
265.14453125,
267.1390380859375,
267.1601867675781,
271.17034912109375,
273.1496276855469,
273.1860046386719,
275.1288757324219,
275.165283203125,
275.20166015625,
277.14453125,
277.180908203125,
279.1601867675781,
281.17584228515625,
283.19146728515625,
287.1288757324219,
289.14453125,
291.1601867675781,
293.17584228515625,
295.19146728515625,
297.1496276855469,
299.165283203125,
301.180908203125,
303.1601867675781,
303.1965637207031,
305.17584228515625,
307.19146728515625,
315.1601867675781,
315.1965637207031,
317.17584228515625,
319.19146728515625,
321.2071228027344,
329.17584228515625,
331.19146728515625,
333.2071228027344,
337.1656494140625,
341.17584228515625,
345.1707458496094,
347.1864013671875,
349.2020568847656,
357.1707458496094,
359.1864013671875,
361.1656494140625,
375.1813049316406,
377.19696044921875
] | [
0.04045415669679642,
0.006917278748005629,
0.007632859516888857,
0.020942658185958862,
0.009493368677794933,
0.0018128041410818696,
0.0057246447540819645,
0.050710808485746384,
0.05719874054193497,
0.024234328418970108,
0.02695353515446186,
0.047657664865255356,
0.011640110984444618,
0.009445663541555405,
0.005056769587099552,
0.006631046533584595,
0.007537448778748512,
0.0007155805942602456,
0.0014788665575906634,
0.005438412539660931,
0.017794104292988777,
0.00653563579544425,
0.006631046533584595,
0.003911840263754129,
0.010972235351800919,
0.003721019020304084,
0.005533823277801275,
0.0049613588489592075,
0.01865280047059059,
0.020942658185958862,
0.021753650158643723,
0.03043602779507637,
0.027573704719543457,
0.01917755976319313,
0.007442038040608168,
0.0027669116389006376,
0.00777597539126873,
0.014359316788613796,
0.009588779881596565,
0.011544699780642986,
0.04174220189452171,
0.004198072478175163,
0.005104474723339081,
0.009493368677794933,
0.006774162873625755,
0.016458353027701378,
0.049804408103227615,
0.06798015534877777,
0.01321438793092966,
0.015504245646297932,
0.03926151990890503,
0.02370956912636757,
0.26991698145866394,
0.0049613588489592075,
0.10805266350507736,
0.20999903976917267,
0.04446140676736832,
0.04250548779964447,
0.030769964680075645,
0.004007251001894474,
0.00529529619961977,
0.008730082772672176,
0.06778933107852936,
0.12928155064582825,
0.03162866085767746,
0.011878637596964836,
0.0007155805942602456,
0.0361606702208519,
0.407117635011673,
0.04722831770777702,
0.024711381644010544,
0.01092453021556139,
0.005009063985198736,
0.04660814628005028,
0.1287567913532257,
0.1985497623682022,
0.3243011236190796,
0.037878066301345825,
0.07198740541934967,
0.02370956912636757,
0.10805266350507736,
0.008157618343830109,
0.07551760226488113,
0.08405686169862747,
0.041360557079315186,
0.09312088787555695,
0.023518748581409454,
0.1767961084842682,
0.03978627920150757,
0.5003339648246765,
1
] | 5 | 49 | true | COC(=O)C1(C)CCCC2(C)C3CCC(=CC(=O)O)C(C)C3C(=O)C(O)C12 | [M-H]- | Cassane diterpenoids |
154.050964 | -1 | [
39.02402114868164,
40.01927185058594,
41.00328826904297,
41.039669036865234,
41.998538970947266,
42.03491973876953,
43.01893997192383,
44.014190673828125,
49.00836944580078,
56.05057144165039,
65.00328826904297,
65.99854278564453,
66.03491973876953,
67.0189437866211,
68.01419067382812,
69.03459167480469,
71.01384735107422,
72.00910186767578,
81.03459167480469,
82.02983856201172,
83.05023956298828,
84.00910186767578,
84.04548645019531,
87.04515075683594,
88.04039764404297,
93.03459167480469,
95.01384735107422,
96.00910186767578,
108.00910186767578,
108.04548645019531,
110.02474975585938,
111.04515075683594,
112.04039764404297,
113.02442169189453,
114.01966857910156,
124.04039764404297,
126.0560531616211,
138.01966857910156,
154.05096435546875
] | [
0.021928297355771065,
0.037342749536037445,
0.15275222063064575,
0.003033165819942951,
0.5845059752464294,
0.08109989762306213,
0.0011436527129262686,
0.008403361774981022,
0.013425488956272602,
0.01969071663916111,
0.012878524139523506,
0.02928745374083519,
0.0009447566117160022,
0.09372980147600174,
0.0921386331319809,
0.003977922722697258,
0.03838695213198662,
0.0013922728830948472,
0.0026850977446883917,
0.03953060507774353,
0.0002486201701685786,
0.0003480682207737118,
0.037143852561712265,
0.0024862014688551426,
0.0018895132234320045,
0.005618815775960684,
0.007309432607144117,
0.0026850977446883917,
0.005370195489376783,
0.0032817861065268517,
0.03972950205206871,
0.027248769998550415,
0.06628213077783585,
0.0010939287021756172,
0.0012928248615935445,
0.0666799247264862,
0.013723832555115223,
0.08144796639680862,
1
] | 5 | 49 | true | COc1c(O)[nH]c(C)cc1=O | [M-H]- | Pyridine alkaloids |
263.128876 | -1 | [
39.02402114868164,
41.00328826904297,
44.998199462890625,
53.00328826904297,
55.01893997192383,
57.03459167480469,
65.0396728515625,
67.0553207397461,
68.99819946289062,
69.03459167480469,
71.01384735107422,
73.02950286865234,
77.0396728515625,
81.03459167480469,
95.01384735107422,
109.02950286865234,
111.04515075683594,
119.05023956298828,
121.02950286865234,
121.06588745117188,
123.04515075683594,
123.08154296875,
125.06079864501953,
125.0971908569336,
127.07644653320312,
133.06588745117188,
135.04515075683594,
135.08154296875,
137.06080627441406,
139.07644653320312,
141.09210205078125,
151.07644653320312,
153.09210205078125,
167.10775756835938,
177.05572509765625,
179.0713653564453,
181.08702087402344,
191.0713653564453,
191.10775756835938,
193.08702087402344,
193.12339782714844,
195.10267639160156,
197.11831665039062,
205.08702087402344,
207.10267639160156,
209.11831665039062,
211.13397216796875,
215.10775756835938,
217.12339782714844,
219.10267639160156,
219.13905334472656,
221.11831665039062,
231.10267639160156,
233.11831665039062,
235.13397216796875,
237.1132354736328,
245.11831665039062,
247.0975799560547,
261.11322021484375,
263.1288757324219
] | [
0.007466666866093874,
0.01283333357423544,
0.0018333332845941186,
0.021133333444595337,
0.03086666576564312,
0.0270666666328907,
0.004166666883975267,
0.017366666346788406,
0.005233333446085453,
0.004766666796058416,
0.0006333333440124989,
0.0031333332881331444,
0.006000000052154064,
0.009700000286102295,
0.00563333323225379,
0.05856666713953018,
0.05429999902844429,
0.005333333276212215,
0.030633334070444107,
0.007833333685994148,
0.03139999881386757,
0.06506666541099548,
0.08129999786615372,
0.005866666790097952,
0.0741666629910469,
0.009733333252370358,
0.006966666784137487,
0.0015333333285525441,
0.04360000044107437,
0.06943333148956299,
0.05986666679382324,
0.054099999368190765,
0.06753333657979965,
0.010099999606609344,
0.004666666500270367,
0.003433333244174719,
0.0032999999821186066,
0.006399999838322401,
0.00039999998989515007,
0.014100000262260437,
0.01543333288282156,
0.02419999986886978,
0.018933333456516266,
0.004833333194255829,
0.021900000050663948,
0.07473333179950714,
0.022866666316986084,
0.00143333338201046,
0.004433333408087492,
0.0047333333641290665,
0.07703333348035812,
0.029633333906531334,
0.01769999973475933,
0.14499999582767487,
0.12033333629369736,
0.000366666674381122,
0.05990000069141388,
0.01993333362042904,
0.08420000225305557,
1
] | 5 | 49 | true | C=C1C(=O)OC2CC3(C)CCCC4(CO4)C3(O)CC12 | [M-H]- | Eudesmane sesquiterpenoids |
297.160858 | -1 | [
41.00328826904297,
43.01893997192383,
45.03459167480469,
65.0396728515625,
66.03491973876953,
77.0396728515625,
79.0553207397461,
92.05056762695312,
162.09243774414062,
186.09243774414062,
204.10299682617188,
217.09825134277344,
219.11390686035156,
235.1240692138672,
236.10809326171875,
237.10333251953125,
238.1237335205078,
239.11898803710938,
241.09825134277344,
247.14520263671875,
249.10333251953125,
251.11898803710938,
253.1346435546875,
255.15028381347656,
262.1237487792969,
263.1189880371094,
264.1029968261719,
265.0982360839844,
267.1138916015625,
269.1295471191406,
271.14520263671875,
279.1138916015625,
279.1502990722656,
280.1343078613281,
281.1295471191406,
295.14520263671875,
297.1608581542969
] | [
0.04729999974370003,
0.10146666318178177,
0.004066666588187218,
0.008799999952316284,
0.00039999998989515007,
0.013266666792333126,
0.0041333334520459175,
0.04063333198428154,
0.00279999990016222,
0.005400000140070915,
0.08973333239555359,
0.01133333332836628,
0.04500000178813934,
0.002199999988079071,
0.0005666666547767818,
0.0346333347260952,
0.00139999995008111,
0.011699999682605267,
0.00039999998989515007,
0.0012333333725109696,
0.0004333333345130086,
0.10350000113248825,
0.17933332920074463,
0.026200000196695328,
0.0017666666535660625,
0.03500000014901161,
0.002300000051036477,
0.012033333070576191,
0.006433333270251751,
0.022866666316986084,
0.026866666972637177,
0.0077333333902060986,
0.08380000293254852,
0.03583333268761635,
0.12706667184829712,
0.06506666541099548,
1
] | 5 | 49 | true | CC1OC2(C)c3[nH]c4ccccc4c3CN3CCC2C1(O)C3 | [M-H]- | Carboline alkaloids |
771.177795 | -1 | [
41.00328826904297,
43.01893997192383,
55.01893997192383,
57.03459167480469,
59.013851165771484,
61.02949905395508,
65.0396728515625,
68.99819946289062,
71.01384735107422,
73.02950286865234,
83.01384735107422,
87.00877380371094,
89.02442169189453,
91.0189437866211,
91.04006958007812,
93.03459167480469,
96.99311828613281,
101.02442169189453,
103.04006958007812,
105.03459167480469,
105.05571746826172,
107.05023956298828,
109.02950286865234,
117.01933288574219,
117.03459167480469,
119.03498077392578,
121.02950286865234,
121.05062866210938,
123.04515075683594,
125.02442169189453,
127.00367736816406,
129.0193328857422,
131.01385498046875,
131.03497314453125,
133.0294952392578,
133.05062866210938,
135.00877380371094,
135.04515075683594,
135.0662841796875,
137.06080627441406,
139.07644653320312,
141.09210205078125,
143.03497314453125,
145.05062866210938,
149.0244140625,
151.00367736816406,
151.04006958007812,
153.0193328857422,
154.99859619140625,
157.01425170898438,
159.00877380371094,
159.0299072265625,
161.0244140625,
161.04554748535156,
163.04006958007812,
163.0612030029297,
170.99351501464844,
173.0091552734375,
175.00367736816406,
175.02481079101562,
177.0193328857422,
177.04046630859375,
179.03497314453125,
179.0561065673828,
181.05062866210938,
183.0662841796875,
185.0091552734375,
185.08192443847656,
187.02481079101562,
191.03497314453125,
191.0561065673828,
193.05062866210938,
193.07176208496094,
201.0193328857422,
203.03497314453125,
205.05062866210938,
205.07176208496094,
207.08741760253906,
215.03497314453125,
219.0299072265625,
221.04554748535156,
223.0612030029297,
225.07684326171875,
227.03497314453125,
229.01425170898438,
229.05062866210938,
231.0299072265625,
233.04554748535156,
239.03497314453125,
241.01425170898438,
243.0299072265625,
249.04046630859375,
251.03497314453125,
251.0561065673828,
253.01425170898438,
253.07176208496094,
255.0299072265625,
255.08741760253906,
257.0091552734375,
257.0455627441406,
259.0248107910156,
267.0299072265625,
269.0091552734375,
269.0455627441406,
271.0611877441406,
273.07684326171875,
275.0924987792969,
283.0248107910156,
285.04046630859375,
287.0561218261719,
289.0717468261719,
291.08740234375,
307.10345458984375,
311.0983581542969,
313.0353698730469,
315.051025390625,
327.051025390625,
329.0666809082031,
331.08233642578125,
333.0979919433594,
341.0303039550781,
343.0459289550781,
345.06158447265625,
347.0772399902344,
349.0928955078125,
355.0459289550781,
357.06158447265625,
359.0772399902344,
361.0928955078125,
395.0983581542969,
397.114013671875,
399.1296691894531,
411.0932922363281,
413.0877990722656,
413.10894775390625,
415.10345458984375,
415.1246032714844,
425.10894775390625,
427.1246032714844,
429.0827331542969,
429.1402282714844,
431.1558837890625,
441.1038513183594,
443.1195068359375,
445.1351623535156,
447.1507873535156,
471.1144104003906,
473.13006591796875,
475.1457214355469,
479.0830993652344,
481.0987548828125,
483.1144104003906,
485.13006591796875,
487.1457214355469,
501.1249694824219,
503.140625,
517.0987548828125,
519.1143798828125,
521.1300659179688,
547.0881958007812,
547.1093139648438,
549.1038208007812,
551.1195068359375,
551.140625,
553.1351318359375,
555.1355590820312,
565.0987548828125,
567.1143798828125,
569.1511840820312,
575.140625,
577.119873046875,
577.15625,
579.1143798828125,
579.1355590820312,
581.1511840820312,
583.1668701171875,
589.119873046875,
591.1143798828125,
591.1355590820312,
593.1300659179688,
593.1511840820312,
595.1456909179688,
595.1668701171875,
597.161376953125,
599.177001953125,
607.1093139648438,
607.1304321289062,
609.125,
609.1461181640625,
611.140625,
611.1617431640625,
615.1719360351562,
623.140625,
629.0784301757812,
635.1253662109375,
637.119873046875,
637.1409912109375,
639.1355590820312,
639.1566772460938,
643.0940551757812,
645.1097412109375,
647.1253662109375,
649.119873046875,
649.1409912109375,
651.1355590820312,
653.1511840820312,
655.1668701171875,
663.1355590820312,
663.1566772460938,
667.1304321289062,
669.1461181640625,
679.1304321289062,
681.1461181640625,
683.1617431640625,
685.1774291992188,
695.1253662109375,
697.1409912109375,
699.1566772460938,
701.1723022460938,
709.1409912109375,
711.1566772460938,
713.1723022460938,
715.18798828125,
717.167236328125,
723.1566772460938,
725.1359252929688,
727.151611328125,
729.167236328125,
739.151611328125,
741.167236328125,
743.182861328125,
753.167236328125,
771.1777954101562
] | [
0.22996462881565094,
0.048685863614082336,
0.0369708277285099,
0.017268266528844833,
0.24259252846240997,
0.0013692898210138083,
0.17154158651828766,
0.018751664087176323,
0.022174889221787453,
0.04366513341665268,
0.029097409918904305,
0.0030809021554887295,
0.013654862530529499,
0.05773838981986046,
0.000418394134612754,
0.11159712821245193,
0.014833973720669746,
0.002168042352423072,
0.03799779340624809,
0.09132402390241623,
0.0034612605813890696,
0.18808718025684357,
0.06142786517739296,
0.009090563282370567,
0.17253051698207855,
0.00011410748993512243,
0.006085732951760292,
0.030276520177721977,
0.03042866289615631,
0.008329846896231174,
0.002320185536518693,
0.003575368085876107,
0.3126925528049469,
0.02681525982916355,
0.34658247232437134,
0.0007226807647384703,
0.02616865001618862,
0.7881404161453247,
0.00019017915474250913,
0.0017116123344749212,
0.00015214331506285816,
0.05846107006072998,
0.0028146514669060707,
0.01932220160961151,
0.044920314103364944,
0.029629912227392197,
0.010878247208893299,
0.038149937987327576,
0.033813852816820145,
0.029744019731879234,
0.04088851809501648,
0.024304894730448723,
0.03864440321922302,
0.04043208807706833,
0.0009128599194809794,
0.04290441423654556,
0.018067019060254097,
0.011144498363137245,
0.03202616795897484,
0.010383781976997852,
0.08440150320529938,
0.00943288579583168,
0.07356129586696625,
0.003955726511776447,
0.00022821497987024486,
0.00003803582876571454,
0.016051121056079865,
0.0017876840429380536,
0.009508957155048847,
0.006237876135855913,
0.013959149830043316,
0.003499296260997653,
0.011715035885572433,
0.19748203456401825,
0.018257198855280876,
0.008291810750961304,
0.016393441706895828,
0.0027766155544668436,
0.07348522543907166,
0.004906622227281332,
0.031950097531080246,
0.02110988460481167,
0.0069605568423867226,
0.04651781916618347,
0.0999581590294838,
0.05929785966873169,
0.10783157497644424,
0.0029287589713931084,
0.02552204206585884,
0.14541096985340118,
0.22342246770858765,
0.006237876135855913,
0.03430831804871559,
0.017230231314897537,
0.060553040355443954,
0.005819481797516346,
0.3226959705352783,
0.010954318568110466,
0.013122361153364182,
0.26415884494781494,
0.018713628873229027,
0.2498573660850525,
0.008634133264422417,
0.04575710371136665,
0.029553839936852455,
0.010079494677484035,
0.011410748586058617,
0.21532082557678223,
1,
0.005210908595472574,
0.017002016305923462,
0.031874027103185654,
0.02072952687740326,
0.004906622227281332,
0.002396257361397147,
0.00779734505340457,
0.012665931135416031,
0.00011410748993512243,
0.020957741886377335,
0.024647217243909836,
0.0015975048299878836,
0.0022441139444708824,
0.0028907230589538813,
0.0018257198389619589,
0.01239968091249466,
0.008405918255448341,
0.002320185536518693,
0.015784868970513344,
0.0017496481304988265,
0.023353999480605125,
0.13727131485939026,
0.060819290578365326,
0.006390019319951534,
0.004069833550602198,
0.04119280353188515,
0.004069833550602198,
0.028184549883008003,
0.001521433237940073,
0.002396257361397147,
0.02563614957034588,
0.0073028793558478355,
0.002053934847936034,
0.005819481797516346,
0.03651439771056175,
0.02552204206585884,
0.008215739391744137,
0.021338099613785744,
0.05191890895366669,
0.0629112645983696,
0.029173482209444046,
0.029173482209444046,
0.018903806805610657,
0.0064660911448299885,
0.03221634775400162,
0.007416986860334873,
0.011638963595032692,
0.004031797870993614,
0.004678407218307257,
0.017002016305923462,
0.01867559179663658,
0.003689475590363145,
0.0291354451328516,
0.021147921681404114,
0.004183941055089235,
0.0032710812520235777,
0.028717052191495895,
0.014415579847991467,
0.02803240716457367,
0.017420409247279167,
0.006161804310977459,
0.007455022539943457,
0.021680422127246857,
0.011981286108493805,
0.008177703246474266,
0.02563614957034588,
0.007493058685213327,
0.01137271337211132,
0.02396257221698761,
0.04636567831039429,
0.011030390858650208,
0.062302689999341965,
0.03544939309358597,
0.0054391236044466496,
0.018181126564741135,
0.024457039311528206,
0.012780038639903069,
0.01045985333621502,
0.18610931932926178,
0.008063595741987228,
0.015366475097835064,
0.0018257198389619589,
0.013350576162338257,
0.0017116123344749212,
0.009204670786857605,
0.032254382967948914,
0.03430831804871559,
0.04244798421859741,
0.01544254645705223,
0.01646951399743557,
0.009927351959049702,
0.021147921681404114,
0.01951238140463829,
0.006770377513021231,
0.05245140939950943,
0.129550039768219,
0.04119280353188515,
0.02487543225288391,
0.006846449337899685,
0.008063595741987228,
0.05865124985575676,
0.03856833279132843,
0.004564299713820219,
0.010878247208893299,
0.014643794856965542,
0.006428054999560118,
0.004221977200359106,
0.005248944275081158,
0.0508539043366909,
0.006275911815464497,
0.014453615061938763,
0.13289718329906464,
0.20600205659866333,
0.10946711897850037,
0.004145905375480652,
0.019930774345993996,
0.00011410748993512243,
0.06793199479579926,
0.08618918806314468,
0.03457456827163696,
0.026016507297754288,
0.09356813877820969,
0.1499752700328827,
0.2995702028274536
] | 5 | 49 | true | O=C(C=Cc1ccc(O)c(O)c1)OC1C(COC2OC(CO)C(O)C(O)C2O)OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C1O | [M-H]- | Flavones |
749.648926 | 1 | [
44.04948043823242,
46.065128326416016,
58.065128326416016,
70.06513214111328,
72.08078002929688,
74.00589752197266,
74.09642791748047,
79.05422973632812,
81.06987762451172,
84.08078002929688,
86.09642791748047,
89.01679992675781,
91.0324478149414,
93.06987762451172,
94.06513214111328,
95.08553314208984,
96.08078002929688,
98.09642791748047,
100.1120834350586,
102.12773132324219,
105.06987762451172,
107.08553314208984,
109.10118103027344,
110.09642791748047,
112.1120834350586,
114.12773132324219,
116.14337921142578,
117.04810333251953,
123.11682891845703,
126.12773132324219,
131.0855255126953,
133.10118103027344,
135.11683654785156,
137.13247680664062,
140.1433868408203,
150.1277313232422,
152.1433868408203,
154.15902709960938,
156.1746826171875,
164.1433868408203,
166.15902709960938,
168.1746826171875,
170.19032287597656,
178.15902709960938,
180.1746826171875,
182.19032287597656,
184.2059783935547,
196.11544799804688,
204.1746826171875,
206.19032287597656,
208.2059783935547,
210.2216339111328,
213.14199829101562,
218.19032287597656,
220.2059783935547,
222.2216339111328,
224.23727416992188,
232.2059783935547,
234.2216339111328,
236.23727416992188,
238.2529296875,
274.2529296875,
276.2685852050781,
302.28424072265625,
326.28424072265625,
328.29986572265625,
330.2250061035156,
330.3155212402344,
331.310791015625,
332.24066162109375,
332.3311767578125,
336.2719421386719,
343.310791015625,
345.326416015625,
347.2515563964844,
347.3420715332031,
357.326416015625,
358.25628662109375,
359.3420715332031,
361.35772705078125,
375.2828369140625,
389.2984924316406,
391.31414794921875,
403.31414794921875,
405.3298034667969,
407.345458984375,
418.3250427246094,
420.3406982421875,
422.3563537597656,
444.3406982421875,
446.3563537597656,
448.37200927734375,
458.3563537597656,
512.4033203125,
514.4189453125,
516.4345703125,
526.4189453125,
528.4345703125,
530.4502563476562,
540.4345703125,
542.4502563476562,
544.4658813476562,
546.4815673828125,
550.4189453125,
566.4502563476562,
568.4658813476562,
570.4815673828125,
572.4971923828125,
580.4658813476562,
582.4815673828125,
584.4971923828125,
586.5128784179688,
594.4815673828125,
596.4971923828125,
603.4706420898438,
631.501953125,
632.4971923828125,
634.5128784179688,
636.5285034179688,
638.5441284179688,
648.5285034179688,
650.5441284179688,
652.559814453125,
654.575439453125,
659.5332641601562,
662.5441284179688,
664.559814453125,
666.575439453125,
676.559814453125,
678.575439453125,
680.5911254882812,
704.5911254882812,
706.6067504882812,
715.6612548828125,
719.6019897460938,
721.61767578125,
723.63330078125,
733.61767578125,
747.63330078125,
749.64892578125
] | [
0.06595801562070847,
0.008984166197478771,
0.042296744883060455,
0.04412026330828667,
0.5644458532333374,
0.12337662279605865,
0.029131827875971794,
0.014677103608846664,
0.06351183354854584,
0.02552926540374756,
0.004581035580486059,
0.03949475288391113,
0.052348338067531586,
0.026151930913329124,
0.019347092136740685,
0.009251022711396217,
0.03913894295692444,
0.18684397637844086,
0.008895214647054672,
0.023172033950686455,
0.16273795068264008,
0.051103007048368454,
0.196895569562912,
0.12915851175785065,
0.13703078031539917,
0.10861057043075562,
0.051369864493608475,
0.015121864154934883,
0.08001245558261871,
0.014988436363637447,
0.026463262736797333,
0.003113324986770749,
0.003958370536565781,
0.021215086802840233,
0.034246575087308884,
0.06978295743465424,
0.07894502580165863,
0.1706102043390274,
0.009028642438352108,
0.012275395914912224,
0.038338374346494675,
0.0064490302465856075,
0.02410603128373623,
0.061866216361522675,
0.1702544093132019,
0.13231632113456726,
0.07405266165733337,
0.01783490553498268,
0.06217755004763603,
0.09420032054185867,
0.04932396486401558,
0.016900908201932907,
0.016500622034072876,
0.022326987236738205,
0.01814623735845089,
0.06871552765369415,
0.015789005905389786,
0.020370040088891983,
0.014454723335802555,
0.0672033429145813,
0.012364348396658897,
0.06560220569372177,
0.017745953053236008,
0.007649884559214115,
0.010941113345324993,
0.014543675817549229,
0.07387475669384003,
0.20943781733512878,
0.009562355466187,
0.016322718933224678,
0.14294609427452087,
0.01254225242882967,
0.007694360334426165,
0.0936221331357956,
0.09095356613397598,
0.03727094829082489,
0.010852161794900894,
0.0074275038205087185,
0.07271837443113327,
0.030377157032489777,
0.007827788591384888,
0.04745597019791603,
0.01458815112709999,
0.17305639386177063,
0.04340864717960358,
0.01614481396973133,
0.12088596075773239,
0.6118128299713135,
0.007827788591384888,
0.05341576412320137,
0.09188756346702576,
0.017745953053236008,
0.030510585755109787,
0.10451877117156982,
0.09660203009843826,
0.013476249761879444,
0.09428927302360535,
0.045721400529146194,
0.011964063160121441,
0.051103007048368454,
0.1520192176103592,
0.008050168864428997,
0.011830635368824005,
0.0287760179489851,
0.12351005524396896,
0.15780110657215118,
0.0881960541009903,
0.02099270559847355,
0.07414161413908005,
0.13218288123607635,
0.015210816636681557,
0.007605408318340778,
0.025974025949835777,
0.04919053614139557,
0.015833482146263123,
0.04109589010477066,
0.005159224383533001,
0.05012453347444534,
0.0865059569478035,
0.011519302614033222,
0.047544922679662704,
0.08526062965393066,
0.05056929215788841,
0.005203700624406338,
0.027174880728125572,
0.05461661517620087,
0.059153176844120026,
0.02170432358980179,
0.19169187545776367,
0.07320761680603027,
0.03500266745686531,
0.2156199961900711,
0.01098558958619833,
0.014009962789714336,
0.020770326256752014,
0.010807685554027557,
0.010807685554027557,
0.03059953823685646,
0.2934531271457672,
1
] | 5 | 49 | true | CC(C1CCC2C3CCC4CC(NC(=S)N(C)C5CCC6(C)C(CCC7C6CCC6(C)C7CCC6C(C)N(C)C)C5)CCC4(C)C3CCC21C)N(C)C | [M+H]+ | null |
396.145264 | -1 | [
41.00328826904297,
41.998538970947266,
43.01893997192383,
44.998199462890625,
45.03459167480469,
57.03459167480469,
65.00328826904297,
68.99819946289062,
71.01384735107422,
73.02950286865234,
75.04515075683594,
77.0396728515625,
85.02950286865234,
87.04515075683594,
91.0553207397461,
93.03459167480469,
93.07096862792969,
95.08661651611328,
97.1022720336914,
98.02474975585938,
100.04039764404297,
101.0396728515625,
102.0560531616211,
103.0553207397461,
105.07096862792969,
107.05023956298828,
107.08661651611328,
116.05056762695312,
118.06622314453125,
120.08187103271484,
122.09751892089844,
128.0353240966797,
131.0502471923828,
133.06588745117188,
135.04515075683594,
136.0404052734375,
137.0244140625,
137.06080627441406,
142.02984619140625,
144.0454864501953,
145.0294952392578,
146.06114196777344,
147.04515075683594,
148.07679748535156,
149.06080627441406,
150.09243774414062,
157.06588745117188,
159.04515075683594,
161.0244140625,
161.06080627441406,
162.05604553222656,
163.04006958007812,
164.0717010498047,
166.0873565673828,
169.0294952392578,
171.04515075683594,
173.06080627441406,
174.05604553222656,
175.04006958007812,
175.07644653320312,
176.0717010498047,
177.05572509765625,
177.09210205078125,
179.0713653564453,
181.08702087402344,
183.10267639160156,
184.0404052734375,
186.05604553222656,
188.0353240966797,
188.0717010498047,
189.0193328857422,
190.05096435546875,
190.0873565673828,
192.06661987304688,
192.10299682617188,
194.11865234375,
201.0193328857422,
202.05096435546875,
203.03497314453125,
204.0302276611328,
205.05062866210938,
206.04588317871094,
207.0662841796875,
209.08192443847656,
214.05096435546875,
216.06661987304688,
218.04588317871094,
218.082275390625,
220.0615234375,
220.09791564941406,
222.07717895507812,
224.09283447265625,
226.1084747314453,
230.04588317871094,
232.0615234375,
234.07717895507812,
236.09283447265625,
244.0615234375,
246.07717895507812,
248.09283447265625,
260.05645751953125,
262.1084899902344,
266.082275390625,
274.0721130371094,
274.08734130859375,
276.0513610839844,
276.1029968261719,
278.0670166015625,
278.11865234375,
280.0615234375,
280.0979309082031,
280.1343078613281,
282.0771789550781,
290.0670166015625,
290.082275390625,
292.0979309082031,
294.0771789550781,
294.1135559082031,
296.09283447265625,
296.12921142578125,
298.03570556640625,
300.0513610839844,
302.0670166015625,
302.082275390625,
304.0615234375,
304.0826721191406,
304.0979309082031,
306.0771789550781,
306.1135559082031,
308.09283447265625,
308.12921142578125,
310.1084899902344,
312.0513610839844,
312.1241149902344,
314.0670166015625,
316.0826721191406,
318.0771789550781,
318.0982971191406,
320.09283447265625,
322.1084899902344,
324.1241149902344,
326.0670166015625,
326.1397705078125,
328.1554260253906,
336.0877380371094,
336.1241149902344,
338.1033935546875,
340.0826721191406,
340.1190490722656,
348.1241149902344,
350.1033935546875,
350.1397705078125,
352.0826721191406,
352.1190490722656,
352.1554260253906,
354.0982971191406,
354.13470458984375,
356.11395263671875,
360.1241149902344,
364.1190490722656,
366.0982971191406,
366.13470458984375,
368.11395263671875,
368.1503601074219,
370.1296081542969,
378.13470458984375,
380.11395263671875,
394.1296081542969,
396.145263671875
] | [
0.01836230605840683,
0.007549983914941549,
0.07233070582151413,
0.11595283448696136,
0.13114601373672485,
0.025772474706172943,
0.0012583306524902582,
0.005778999999165535,
0.010858926922082901,
0.005872209556400776,
0.00018641934730112553,
0.025120006874203682,
0.0011185160838067532,
0.005778999999165535,
0.5534790754318237,
0.0010253064101561904,
0.008249056525528431,
0.007223749998956919,
0.01020645909011364,
0.026611361652612686,
0.0830032154917717,
0.08402851969003677,
0.021904272958636284,
0.21876311302185059,
0.08910845220088959,
0.001724379020743072,
0.006617886945605278,
0.07093255966901779,
0.2501281499862671,
0.09036678075790405,
0.02223050780594349,
0.021345015615224838,
0.07093255966901779,
0.022603346034884453,
0.0065712821669876575,
0.0024700562935322523,
0.001584564452059567,
0.0058256047777831554,
0.028242532163858414,
0.10597939789295197,
0.02768327295780182,
0.3074055016040802,
0.05788320675492287,
0.12191825360059738,
0.04912149906158447,
0.00988022517412901,
0.002656475640833378,
0.0774572417140007,
0.09246399998664856,
0.024141306057572365,
0.04460082948207855,
0.04963415116071701,
0.06850910931825638,
0.020226499065756798,
0.01528638694435358,
0.0032157336827367544,
0.0017709837993606925,
0.038402386009693146,
0.21783101558685303,
0.0249335877597332,
0.03444097563624382,
0.6143449544906616,
0.01528638694435358,
0.08165167272090912,
0.0407792329788208,
0.03355548158288002,
0.00037283869460225105,
0.005312951281666756,
0.007549983914941549,
0.005312951281666756,
0.04031318426132202,
0.015146572142839432,
0.0036351773887872696,
0.05876870080828667,
0.03448757901787758,
0.004380854777991772,
0.040919046849012375,
0.03355548158288002,
0.18497459590435028,
0.14014074206352234,
0.07377545535564423,
0.03779652342200279,
0.03597893565893173,
0.01043948344886303,
0.018222492188215256,
0.034534186124801636,
0.4156685471534729,
0.004101225640624762,
0.7927016615867615,
0.0014913547784090042,
0.036864425987005234,
0.028428951278328896,
0.03649158775806427,
0.2853148281574249,
0.4510416090488434,
0.1035093441605568,
0.03830917552113533,
0.023069394752383232,
0.06543318927288055,
0.023395627737045288,
0.02740364521741867,
0.006058628670871258,
0.006757701281458139,
0.06282331794500351,
0.01766323298215866,
0.03015333041548729,
0.004660483915358782,
0.013002749532461166,
0.010486088693141937,
0.003588572610169649,
0.0010253064101561904,
0.03653819113969803,
0.0034953628201037645,
0.010020039975643158,
0.007223749998956919,
0.02423451468348503,
0.00004660483682528138,
0.01719718426465988,
0.0039614113047719,
0.03551288694143295,
0.005312951281666756,
0.003308943472802639,
0.0057323952205479145,
0.030992217361927032,
0.020226499065756798,
0.010486088693141937,
0.038821831345558167,
0.019201193004846573,
0.032996226102113724,
0.13790372014045715,
0.029361046850681305,
0.021484829485416412,
0.007177145220339298,
0.018921563401818275,
0.03215733915567398,
0.013655217364430428,
0.05420142784714699,
0.014447499997913837,
0.10849606245756149,
0.11870252341032028,
0.3390035927295685,
0.002656475640833378,
0.03919466957449913,
0.007456773892045021,
0.011185160838067532,
0.00782961305230856,
0.012769725173711777,
0.004287645220756531,
0.011837628670036793,
0.009693806059658527,
0.06799645721912384,
0.042503610253334045,
0.026890991255640984,
0.07983408868312836,
0.14149229228496552,
0.00736356433480978,
0.027823088690638542,
0.004753693472594023,
0.0006524677155539393,
0.025912290439009666,
0.09199795126914978,
0.008621894754469395,
0.26089388132095337,
0.07824952155351639,
0.017849652096629143,
0.0521974191069603,
0.015566015616059303,
0.04422799125313759,
1
] | 5 | 49 | true | CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc2c(c1O)C(=O)OC(C)C2 | [M-H]- | Isocoumarins |
559.266785 | 1 | [
55.05500030517578,
57.034000396728516,
57.07099914550781,
59.04999923706055,
59.06100082397461,
67.05500030517578,
69.03399658203125,
69.07099914550781,
70.06600189208984,
71.05000305175781,
71.08599853515625,
73.02899932861328,
73.0479965209961,
73.06600189208984,
79.02200317382812,
79.05500030517578,
80.947998046875,
81.07099914550781,
82.94599914550781,
83.05000305175781,
83.08599853515625,
85.02899932861328,
85.06500244140625,
85.10199737548828,
87.04499816894531,
89.05999755859375,
91.05500030517578,
91.05799865722656,
93.06999969482422,
95.05000305175781,
95.08599853515625,
96.08899688720703,
97.02899932861328,
97.06500244140625,
97.10199737548828,
99.04499816894531,
99.08100128173828,
101.05999755859375,
105.06999969482422,
107.08599853515625,
109.06500244140625,
109.10199737548828,
111.04499816894531,
111.08100128173828,
113.09600067138672,
119.08599853515625,
121.06500244140625,
121.10199737548828,
123.08100128173828,
123.11699676513672,
125.09600067138672,
130.08599853515625,
131.08599853515625,
133.08599853515625,
133.1009979248047,
135.08099365234375,
135.11700439453125,
137.05999755859375,
137.0959930419922,
139.11199951171875,
143.08599853515625,
145.1009979248047,
147.08099365234375,
147.11700439453125,
149.0959930419922,
157.1009979248047,
159.11700439453125,
161.0959930419922,
161.13299560546875,
164.92100524902344,
165.1280059814453,
171.08099365234375,
171.11700439453125,
173.0959930419922,
173.13299560546875,
177.05499267578125,
183.11700439453125,
187.11199951171875,
189.09100341796875,
191.10699462890625,
197.13299560546875,
203.05299377441406,
212.9010009765625,
212.9080047607422,
225.04299926757812,
225.1280059814453,
227.0399932861328,
229.89599609375,
240.90899658203125,
247.90699768066406,
250.8939971923828,
259.0790100097656,
263.9020080566406,
264.90899658203125,
265.15899658203125,
275.9020080566406,
281.9119873046875,
282.9169921875,
283.16900634765625,
283.26300048828125,
285.010009765625,
295.9280090332031,
299.06201171875,
301.17999267578125,
302.1839904785156,
306.9200134277344,
322.9150085449219,
326.3059997558594,
336.8389892578125,
341.2359924316406,
342.2380065917969,
353.8420104980469,
358.843994140625,
360.8389892578125,
361.84100341796875,
376.8550109863281,
378.8500061035156,
392.864990234375,
396.8420104980469,
406.8450012207031,
419.85198974609375,
437.8630065917969,
509.25201416015625,
511.2669982910156,
527.2620239257812,
527.3179931640625,
541.2780151367188,
542.281982421875,
557.27197265625,
557.4390258789062,
558.2750244140625,
558.4420166015625,
559.2880249023438,
559.416015625,
560.291015625,
560.4219970703125,
561.2520141601562,
561.2990112304688,
561.39697265625
] | [
0.04699999839067459,
0.01899999938905239,
0.07800000160932541,
0.09300000220537186,
0.012000000104308128,
0.06199999898672104,
0.03400000184774399,
0.1120000034570694,
0.010999999940395355,
0.014999999664723873,
0.04699999839067459,
0.020999999716877937,
0.02800000086426735,
0.012000000104308128,
0.03200000151991844,
0.027000000700354576,
0.029999999329447746,
0.15800000727176666,
0.010999999940395355,
0.02800000086426735,
0.057999998331069946,
0.06400000303983688,
0.017000000923871994,
0.019999999552965164,
0.0560000017285347,
0.11900000274181366,
0.02800000086426735,
0.11100000143051147,
0.09099999815225601,
0.026000000536441803,
0.1940000057220459,
0.017000000923871994,
0.017000000923871994,
0.0430000014603138,
0.024000000208616257,
0.013000000268220901,
0.024000000208616257,
0.010999999940395355,
0.06400000303983688,
0.1469999998807907,
0.061000000685453415,
0.09099999815225601,
0.014999999664723873,
0.05000000074505806,
0.04600000008940697,
0.06800000369548798,
0.035999998450279236,
0.07400000095367432,
0.041999999433755875,
0.017000000923871994,
0.12099999934434891,
0.024000000208616257,
0.039000000804662704,
0.012000000104308128,
0.0430000014603138,
0.02199999988079071,
0.03700000047683716,
0.027000000700354576,
0.01600000075995922,
0.02199999988079071,
0.019999999552965164,
0.10899999737739563,
0.014000000432133675,
0.023000000044703484,
0.014000000432133675,
0.024000000208616257,
0.057999998331069946,
0.019999999552965164,
0.014000000432133675,
0.02500000037252903,
0.012000000104308128,
0.009999999776482582,
0.010999999940395355,
0.05000000074505806,
0.03799999877810478,
0.01600000075995922,
0.009999999776482582,
0.013000000268220901,
0.014000000432133675,
0.03099999949336052,
0.009999999776482582,
0.017999999225139618,
0.04399999976158142,
0.06499999761581421,
0.032999999821186066,
0.024000000208616257,
0.017000000923871994,
0.020999999716877937,
0.014000000432133675,
0.01600000075995922,
0.014000000432133675,
0.0430000014603138,
0.020999999716877937,
0.014999999664723873,
0.014999999664723873,
0.035999998450279236,
0.1289999932050705,
0.01600000075995922,
0.03500000014901161,
0.014000000432133675,
0.013000000268220901,
0.020999999716877937,
0.009999999776482582,
0.06400000303983688,
0.029999999329447746,
0.05999999865889549,
0.023000000044703484,
0.017000000923871994,
0.03400000184774399,
0.0560000017285347,
0.023000000044703484,
0.024000000208616257,
0.06800000369548798,
0.49900001287460327,
0.05900000035762787,
0.017000000923871994,
0.1459999978542328,
0.012000000104308128,
0.014000000432133675,
0.02800000086426735,
0.05000000074505806,
0.009999999776482582,
0.013000000268220901,
0.024000000208616257,
0.019999999552965164,
0.009999999776482582,
0.06400000303983688,
0.014000000432133675,
0.026000000536441803,
0.17100000381469727,
0.02800000086426735,
0.0860000029206276,
1,
0.061000000685453415,
0.33899998664855957,
0.014999999664723873,
0.10599999874830246,
0.07500000298023224,
0.0949999988079071
] | 36 | 9 | false | CC1OC(=O)C(C)C1CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3 | [M+K]+ | Ecdysteroids |
1,203.580444 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
55.01893997192383,
56.998199462890625,
57.03459167480469,
59.013851165771484,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.00877380371094,
75.04515075683594,
87.00877380371094,
89.02442169189453,
91.04006958007812,
101.02442169189453,
103.04006958007812,
105.05571746826172,
115.04006958007812,
119.03498077392578,
121.05062866210938,
127.04006958007812,
129.0193328857422,
129.05572509765625,
131.03497314453125,
131.0713653564453,
133.05062866210938,
135.0662841796875,
140.9829559326172,
143.03497314453125,
145.05062866210938,
147.0299072265625,
147.0662841796875,
149.04554748535156,
151.0612030029297,
154.99859619140625,
157.01425170898438,
159.0299072265625,
161.04554748535156,
163.0612030029297,
170.99351501464844,
173.0091552734375,
175.02481079101562,
177.04046630859375,
179.0561065673828,
185.0091552734375,
187.02481079101562,
189.04046630859375,
191.0561065673828,
193.07176208496094,
203.0197296142578,
205.03538513183594,
223.08233642578125,
233.06668090820312,
235.08233642578125,
237.0979766845703,
245.03028869628906,
247.0459442138672,
249.06158447265625,
251.07723999023438,
253.0928955078125,
263.0772399902344,
265.0928955078125,
267.1085510253906,
279.1085510253906,
281.0877990722656,
283.10345458984375,
291.0721740722656,
293.0877990722656,
295.10345458984375,
297.1191101074219,
301.0565185546875,
303.0721740722656,
305.0877990722656,
307.10345458984375,
309.0827331542969,
309.1191101074219,
311.0983581542969,
313.114013671875,
317.0514221191406,
319.06707763671875,
321.0827331542969,
323.0983581542969,
325.114013671875,
333.04632568359375,
335.0619812011719,
337.07763671875,
341.10894775390625,
365.0725402832031,
367.08819580078125,
367.1246032714844,
369.1038513183594,
369.1402282714844,
397.1351623535156,
399.1507873535156,
405.3162841796875,
411.1507873535156,
421.3111877441406,
423.32684326171875,
425.13006591796875,
425.3424987792969,
427.1457214355469,
429.1613464355469,
439.1457214355469,
441.1613464355469,
449.09368896484375,
451.1093444824219,
457.1562805175781,
537.3585205078125,
539.3742065429688,
553.3534545898438,
555.3690795898438,
565.3534545898438,
569.348388671875,
571.364013671875,
573.3796997070312,
581.348388671875,
583.364013671875,
683.4164428710938,
685.43212890625,
699.411376953125,
701.427001953125,
703.4426879882812,
707.4739990234375,
715.4063110351562,
717.4219360351562,
719.4375610351562,
731.4011840820312,
745.4168701171875,
747.4324951171875,
763.4274291992188,
791.4223022460938,
805.43798828125,
821.432861328125,
833.432861328125,
835.4485473632812,
835.4849243164062,
837.4641723632812,
839.4798583984375,
843.45361328125,
845.4692993164062,
861.4641723632812,
863.4798583984375,
865.4591064453125,
865.4954833984375,
867.5111694335938,
869.5267944335938,
877.4591064453125,
879.4747314453125,
881.4904174804688,
883.5060424804688,
885.521728515625,
891.4747314453125,
893.4540405273438,
893.4904174804688,
895.4696655273438,
897.4852905273438,
899.5009765625,
901.5166015625,
905.4540405273438,
907.4696655273438,
909.4852905273438,
911.5009765625,
919.4696655273438,
921.4852905273438,
923.5009765625,
935.464599609375,
937.480224609375,
949.480224609375,
951.4959106445312,
953.5115356445312,
955.4907836914062,
955.5271606445312,
957.5064697265625,
965.4751586914062,
967.4907836914062,
969.5064697265625,
971.5220947265625,
981.5064697265625,
983.5220947265625,
985.5377197265625,
1009.5013427734375,
1011.5170288085938,
1013.5326538085938,
1021.5013427734375,
1023.5170288085938,
1025.53271484375,
1027.54833984375,
1029.56396484375,
1031.57958984375,
1039.511962890625,
1041.527587890625,
1043.543212890625,
1045.558837890625,
1047.5745849609375,
1053.527587890625,
1067.5068359375,
1069.5224609375,
1071.5382080078125,
1081.5224609375,
1083.5382080078125,
1085.5538330078125,
1087.5694580078125,
1089.5850830078125,
1093.5224609375,
1097.5174560546875,
1099.5330810546875,
1101.5487060546875,
1111.5330810546875,
1113.5487060546875,
1115.5643310546875,
1127.5279541015625,
1129.5435791015625,
1131.559326171875,
1133.574951171875,
1141.5435791015625,
1143.559326171875,
1145.574951171875,
1157.574951171875,
1159.55419921875,
1159.590576171875,
1161.56982421875,
1171.55419921875,
1173.56982421875,
1175.58544921875,
1185.56982421875,
1201.5648193359375,
1203.5804443359375
] | [
0.14381596446037292,
0.26278308033943176,
0.13710421323776245,
0.001229634159244597,
0.40644532442092896,
0.012911158613860607,
0.06030330806970596,
0.84173583984375,
0.006711753085255623,
0.26959729194641113,
0.14197151362895966,
0.04349830746650696,
0.022850701585412025,
0.007070396561175585,
0.012911158613860607,
0.01245004590600729,
0.057331692427396774,
0.04939030483365059,
0.042114969342947006,
0.00886361300945282,
0.22420330345630646,
0.10067629814147949,
0.008197560906410217,
0.029306281358003616,
0.22210267186164856,
0.06296751648187637,
0.0499538891017437,
0.0066092838533222675,
0.0019469207618385553,
0.05466748774051666,
0.05804898217320442,
0.2688800096511841,
0.24080336093902588,
0.02940875105559826,
0.05256685987114906,
0.1146121546626091,
0.0765959620475769,
0.05697305127978325,
0.038887180387973785,
0.26365405321121216,
0.06624653935432434,
0.080233633518219,
0.10667076706886292,
0.09104416519403458,
0.11025720089673996,
0.05133722722530365,
0.07715954631567001,
0.08197560906410217,
0.0639922097325325,
0.07362435013055801,
0.005738292820751667,
0.027051951736211777,
0.04682856798171997,
0.009273490868508816,
0.004457423929125071,
0.12542268633842468,
0.03909211978316307,
0.010298185981810093,
0.010298185981810093,
0.048724252730607986,
0.05891996994614601,
0.0422174409031868,
0.07275335490703583,
0.17921918630599976,
0.05497489497065544,
0.02587355300784111,
0.06086689233779907,
0.03668408468365669,
0.03079208917915821,
0.041858796030282974,
0.06250640749931335,
0.021621067076921463,
0.032585304230451584,
0.032585304230451584,
0.046777334064245224,
0.035095807164907455,
0.014653140679001808,
0.0633261576294899,
0.06691259145736694,
0.06260887533426285,
0.05487242713570595,
0.056614406406879425,
0.05599959194660187,
0.188543900847435,
0.14673633873462677,
0.03898965194821358,
0.03898965194821358,
0.03668408468365669,
0.18244697153568268,
0.01470437552779913,
0.0066092838533222675,
0.025002561509609222,
0.02812788262963295,
0.011066707782447338,
0.06552925705909729,
0.03842606768012047,
0.01957167685031891,
0.09334972500801086,
0.03555692359805107,
0.02336305007338524,
0.0478532649576664,
0.013269802555441856,
0.006250640377402306,
0.00830003060400486,
0.04103904217481613,
0.020596371963620186,
0.04242238029837608,
0.04242238029837608,
0.04262731969356537,
0.004047546070069075,
0.051132287830114365,
0.08873859792947769,
0.2054513841867447,
0.019776616245508194,
0.22261501848697662,
0.13269802927970886,
0.032687775790691376,
0.021057484671473503,
0.03289271518588066,
0.007787683047354221,
0.06573419272899628,
0.0633261576294899,
0.18475253880023956,
0.04739215224981308,
0.027513064444065094,
0.31227585673332214,
0.17291730642318726,
0.04769955947995186,
0.27092939615249634,
0.11235782504081726,
0.08592069149017334,
0.04390818625688553,
0.028640229254961014,
0.10692694038152695,
0.0154728963971138,
0.008504969999194145,
0.008556204847991467,
0.04293472692370415,
0.05938108265399933,
0.021416129544377327,
0.011425350792706013,
0.05021006241440773,
0.19387231767177582,
0.16425862908363342,
0.023977866396307945,
0.007838917896151543,
0.06496567279100418,
0.08904600888490677,
0.37596064805984497,
0.5968337059020996,
0.12824060022830963,
0.04262731969356537,
0.09826826304197311,
0.017368583008646965,
0.010298185981810093,
0.017112409695982933,
0.2143149971961975,
0.10708064585924149,
0.03120196796953678,
0.07475151121616364,
0.015831539407372475,
0.10446766763925552,
0.06450455635786057,
0.016395121812820435,
0.08899477124214172,
0.03330259397625923,
0.061123065650463104,
0.01798339933156967,
0.0681934654712677,
0.030177272856235504,
0.018393278121948242,
0.013679680414497852,
0.036069270223379135,
0.01813710480928421,
0.027513064444065094,
0.03555692359805107,
0.09232503175735474,
0.07244594395160675,
0.01245004590600729,
0.0675274133682251,
0.07956758141517639,
0.03919459134340286,
0.056768111884593964,
0.10984732210636139,
0.019161799922585487,
0.0050210063345730305,
0.308330774307251,
0.09724356979131699,
0.06875704228878021,
0.0478532649576664,
0.06470949947834015,
0.02530997060239315,
0.33855926990509033,
0.11415103822946548,
0.0365816168487072,
0.09616763889789581,
0.024387745186686516,
0.016702530905604362,
0.0380161888897419,
0.016395121812820435,
0.029203811660408974,
0.19084946811199188,
0.0682959333062172,
0.01526795793324709,
0.009888308122754097,
0.0027666769456118345,
0.015114253386855125,
0.14407214522361755,
0.11302387714385986,
0.003176555037498474,
0.2055538445711136,
0.007787683047354221,
0.02756430022418499,
0.5865355134010315,
0.6347986459732056,
0.04570140317082405,
0.0068142227828502655,
0.4360077977180481,
0.16641049087047577,
0.20647607743740082,
0.1295214742422104,
0.0344809927046299,
0.09555282443761826,
0.014550670981407166,
0.08638180047273636,
0.021416129544377327,
0.21774771809577942,
0.019469207152724266,
1
] | 5 | 49 | true | C=C1CCC2(C(=O)OC3OC(O)C(COC4OC(CO)C(O)C(O)C4O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1 | [M-H]- | Oleanane triterpenoids |
337.238434 | -1 | [
17.0032901763916,
275.165283203125,
293.17584228515625,
301.21728515625,
303.1965637207031,
305.17584228515625,
317.21221923828125,
319.19146728515625,
319.2278747558594,
321.2071228027344,
333.2071228027344,
335.2227783203125,
337.2384338378906
] | [
0.0025067224632948637,
0.010573811829090118,
0.00305364397354424,
0.6159245371818542,
0.2103823870420456,
0.0030080671422183514,
0.37186089158058167,
0.02880452200770378,
0.6476459503173828,
0.022287042811512947,
0.016362061724066734,
0.07593090832233429,
1
] | 5 | 49 | true | CC1=CC(O)CC(C)(O)C=CC(C(C)C)CCC(C)(O)C2OC2C1 | [M-H]- | Cembrane diterpenoids |
224.058716 | 1 | [
29.0385799407959,
30.033830642700195,
34.994998931884766,
42.03382873535156,
43.01784133911133,
44.04948043823242,
44.97935104370117,
44.997108459472656,
45.03348922729492,
46.994998931884766,
47.012760162353516,
49.010650634765625,
49.028411865234375,
55.01784133911133,
56.97935104370117,
56.997108459472656,
57.03348922729492,
58.994998931884766,
59.012760162353516,
59.04914093017578,
61.010650634765625,
61.028411865234375,
63.02629852294922,
72.04438781738281,
72.99201965332031,
73.01065063476562,
73.02841186523438,
74.00589752197266,
74.02365112304688,
75.0076675415039,
75.02629852294922,
76.02155303955078,
76.03929901123047,
77.02332305908203,
78.05494689941406,
79.03897094726562,
83.01275634765625,
85.02841186523438,
86.00589752197266,
86.02365112304688,
86.98990631103516,
87.0076675415039,
87.04405975341797,
88.02155303955078,
88.03929901123047,
89.00556182861328,
89.02332305908203,
89.05970764160156,
90.03720092773438,
90.05494689941406,
91.02120971679688,
91.03897094726562,
92.07060241699219,
93.03685760498047,
93.05461883544922,
99.0076675415039,
100.96917724609375,
101.00556182861328,
101.02332305908203,
102.00080871582031,
102.03720092773438,
102.98483276367188,
103.02120971679688,
103.03897094726562,
104.0164566040039,
105.00048065185547,
105.03685760498047,
105.05461883544922,
106.03211212158203,
107.01612854003906,
107.07026672363281,
109.03177642822266,
114.98483276367188,
116.0164566040039,
117.00048065185547,
117.9957275390625,
119.01612854003906,
120.01138305664062,
122.02703094482422,
124.04267883300781,
129.00047302246094,
130.979736328125,
131.01612854003906,
132.01138305664062,
132.04776000976562,
132.99539184570312,
133.0317840576172,
134.0270233154297,
135.01104736328125,
135.04742431640625,
136.0426788330078,
137.0266876220703,
144.99539184570312,
146.0270233154297,
147.01104736328125,
148.0426788330078,
149.0266876220703,
150.05833435058594,
151.04234313964844,
152.073974609375,
153.0579833984375,
158.0270233154297,
160.0426788330078,
161.0266876220703,
162.05833435058594,
163.04234313964844,
176.03758239746094,
178.05323791503906,
180.0688934326172,
188.03758239746094,
189.0216064453125,
206.04815673828125,
207.03216552734375,
224.0587158203125
] | [
0.018307514488697052,
0.0035206759348511696,
0.02931762859225273,
0.04506465420126915,
0.005377032328397036,
0.11963897198438644,
0.670272707939148,
0.016387145966291428,
0.01574702374637127,
0.3756241202354431,
0.028805531561374664,
0.02202022820711136,
0.01593906059861183,
0.0036487006582319736,
0.024836769327521324,
0.01229035947471857,
0.3644859790802002,
0.5078095197677612,
0.03853539749979973,
0.08462424576282501,
0.5516579151153564,
0.015554986894130707,
0.17584176361560822,
0.00396876223385334,
0.01427474059164524,
0.03405454009771347,
0.012354372069239616,
0.3843938112258911,
0.04756113141775131,
0.13032902777194977,
0.0076174624264240265,
0.2120727151632309,
0.013122519478201866,
0.048585329204797745,
0.0137626426294446,
0.001344258082099259,
0.026565100997686386,
0.2114325910806656,
0.014402765780687332,
0.00038407373358495533,
0.03936756029725075,
0.011842274107038975,
0.04423249140381813,
0.27090001106262207,
0.02938164211809635,
0.7731404304504395,
0.016451159492135048,
0.006593266036361456,
0.030981948599219322,
0.0024964793119579554,
0.1611829400062561,
0.021700166165828705,
0.0005120983114466071,
0.013122519478201866,
0.008129561319947243,
0.00550505705177784,
0.00044808603706769645,
0.005569069180637598,
0.142555370926857,
0.003328639082610607,
0.05940340459346771,
0.004800921771675348,
0.0313660204410553,
0.3633337616920471,
0.013506593182682991,
0.055626679211854935,
0.021892203018069267,
0.008193572983145714,
0.004352835938334465,
0.004608884919434786,
0.0025604916736483574,
0.0007681474671699107,
0.08065548539161682,
0.011202150955796242,
1,
0.001856356393545866,
0.5885289907455444,
0.031109973788261414,
0.15689411759376526,
0.008641659282147884,
0.003264626720920205,
0.006209192331880331,
0.07041352242231369,
0.007361413445323706,
0.01728331856429577,
0.08302394300699234,
0.05114582180976868,
0.050121624022722244,
0.5539623498916626,
0.016259122639894485,
0.005569069180637598,
0.3850339353084564,
0.0017283317865803838,
0.0024324669502675533,
0.012546408921480179,
0.011522212065756321,
0.04019971936941147,
0.016771219670772552,
0.014146716333925724,
0.01734733022749424,
0.00550505705177784,
0.0007041352218948305,
0.014658814296126366,
0.03629496693611145,
0.004160799086093903,
0.007041351869702339,
0.022596338763833046,
0.07758289575576782,
0.004416848067194223,
0.008065548725426197,
0.014850851148366928,
0.1859557032585144,
0.12463192641735077,
0.6548457145690918
] | 5 | 49 | true | NC(CSCCC(O)C(=O)O)C(=O)O | [M+H]+ | Aminoacids |
498.899994 | -1 | [
98.70177459716797,
118.61508178710938,
169.05870056152344,
219.18524169921875,
268.8489074707031,
341.8475036621094,
367.16552734375,
384.69781494140625,
418.7850646972656,
452.7740478515625,
498.896240234375
] | [
0.20520520210266113,
0.007007007021456957,
0.12812812626361847,
0.07907907664775848,
0.03703703731298447,
0.009009009227156639,
0.049049049615859985,
0.06306306272745132,
0.182182177901268,
0.036036036908626556,
1
] | 14 | 24 | false | O=S(=O)(O)C(F)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | [M-H]- | null |
229.123398 | -1 | [
39.02402114868164,
49.00836944580078,
55.01893997192383,
65.0396728515625,
67.0189437866211,
69.03459167480469,
79.0189437866211,
91.0189437866211,
93.03459167480469,
97.02950286865234,
107.08661651611328,
115.0553207397461,
121.02950286865234,
131.0866241455078,
133.10226440429688,
143.0502471923828,
155.0866241455078,
171.117919921875,
173.06080627441406,
173.13357543945312,
185.13357543945312,
187.07644653320312,
189.09210205078125,
199.1128387451172,
201.1284942626953,
203.10775756835938,
213.09210205078125,
227.10775756835938,
229.12339782714844
] | [
0.002733849221840501,
0.002313256962224841,
0.002313256962224841,
0.002733849221840501,
0.006813593674451113,
0.002481493866071105,
0.00992597546428442,
0.0030703230295330286,
0.010977456346154213,
0.028516151010990143,
0.012828062288463116,
0.09736709296703339,
0.05366756394505501,
0.1787937432527542,
0.0011355988681316376,
0.006855652667582035,
0.03141823783516884,
0.45562753081321716,
0.040292732417583466,
0.016445154324173927,
0.23919078707695007,
0.009673620574176311,
0.0015561911277472973,
0.06216352805495262,
0.03882065787911415,
0.0012197173200547695,
0.013248654082417488,
0.2195911854505539,
1
] | 5 | 49 | true | CC1=CC2=C(CC(C)(C)C2)C2=C(COC2=O)C1 | [M-H]- | Lactarane sesquiterpenoids |
393.227173 | 1 | [
39.02293014526367,
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
45.069881439208984,
47.04914093017578,
51.02293014526367,
53.03858184814453,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
59.08552932739258,
65.03858184814453,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.04914093017578,
79.05422973632812,
81.03349304199219,
81.06987762451172,
83.04914093017578,
83.08553314208984,
85.02841186523438,
85.06478881835938,
85.10118103027344,
87.04405975341797,
87.08043670654297,
89.0960922241211,
93.03349304199219,
95.04914093017578,
97.02841186523438,
97.06478881835938,
99.04405975341797,
99.08043670654297,
101.05970764160156,
101.0960922241211,
103.07536315917969,
105.09101104736328,
107.04914093017578,
109.02841186523438,
111.04405975341797,
113.05970764160156,
113.0960922241211,
115.07536315917969,
115.11174011230469,
121.10118103027344,
123.04405975341797,
123.11682891845703,
125.05970764160156,
125.0960922241211,
125.13247680664062,
127.07536315917969,
127.11174011230469,
129.09100341796875,
131.10665893554688,
133.122314453125,
137.05970764160156,
139.0753631591797,
141.09100341796875,
143.10665893554688,
145.122314453125,
149.05970764160156,
149.09608459472656,
151.0753631591797,
151.1117401123047,
153.09100341796875,
153.1273956298828,
155.10665893554688,
155.14303588867188,
157.122314453125,
157.15869140625,
159.0440673828125,
159.13795471191406,
161.05970764160156,
163.0753631591797,
165.09100341796875,
167.10665893554688,
169.122314453125,
171.1015625,
171.13795471191406,
177.05462646484375,
179.0702667236328,
179.10665893554688,
181.08592224121094,
181.122314453125,
183.1015625,
183.13795471191406,
185.11721801757812,
185.1536102294922,
187.13287353515625,
187.1692657470703,
191.10665893554688,
193.122314453125,
195.13795471191406,
197.11721801757812,
197.1536102294922,
199.13287353515625,
207.1015625,
209.08084106445312,
209.11721801757812,
209.1536102294922,
211.09649658203125,
211.13287353515625,
213.1121368408203,
213.1485137939453,
215.16416931152344,
217.17982482910156,
221.11721801757812,
223.13287353515625,
231.13795471191406,
233.1536102294922,
237.1121368408203,
237.1485137939453,
239.12779235839844,
239.16416931152344,
241.1434326171875,
241.17982482910156,
243.15908813476562,
247.09649658203125,
247.1692657470703,
249.1121368408203,
249.1485137939453,
251.12779235839844,
251.16416931152344,
253.1434326171875,
255.15908813476562,
261.1121520996094,
261.1485290527344,
263.1277770996094,
263.1641845703125,
265.1434326171875,
265.1798095703125,
267.1590881347656,
267.1954650878906,
269.17474365234375,
271.13287353515625,
271.16925048828125,
271.1903991699219,
273.1849060058594,
275.1277770996094,
275.1641845703125,
275.2005615234375,
277.1434326171875,
277.1798095703125,
279.1590881347656,
281.17474365234375,
283.1903991699219,
289.1434326171875,
291.1590881347656,
291.1954650878906,
293.17474365234375,
295.1903991699219,
299.185302734375,
301.1798095703125,
301.2009582519531,
303.1590881347656,
303.1954650878906,
305.17474365234375,
305.21112060546875,
307.1903991699219,
309.1696472167969,
309.2060546875,
311.185302734375,
313.1798095703125,
315.1590881347656,
315.1954650878906,
317.21112060546875,
321.1696472167969,
321.2060546875,
323.185302734375,
323.2216796875,
325.2009582519531,
329.17474365234375,
331.1903991699219,
333.1696472167969,
333.2060546875,
335.185302734375,
335.2216796875,
337.2009582519531,
337.2373352050781,
339.21661376953125,
341.23223876953125,
343.1903991699219,
345.2060546875,
347.185302734375,
347.2216796875,
349.16455078125,
349.2009582519531,
351.1802062988281,
351.21661376953125,
353.19586181640625,
357.2060546875,
361.2009582519531,
363.1802062988281,
363.21661376953125,
365.19586181640625,
365.23223876953125,
367.2115173339844,
373.2009582519531,
375.21661376953125,
377.19586181640625,
391.2115173339844,
393.2271728515625
] | [
0.17419444024562836,
0.41616198420524597,
0.14733484387397766,
0.0882529690861702,
0.07752761989831924,
0.0018954278202727437,
0.00004622994674718939,
0.07267347723245621,
0.15209652483463287,
0.08968609571456909,
0.011048957705497742,
0.02491794154047966,
0.006056122947484255,
0.009014840237796307,
0.17081965506076813,
0.10258425772190094,
0.08418473601341248,
0.10591281205415726,
0.02186676487326622,
0.054690029472112656,
0.29406869411468506,
0.017752299085259438,
0.15884609520435333,
0.1183948963880539,
0.003513476112857461,
0.07923813164234161,
0.018584439530968666,
0.06823540478944778,
0.03818593546748161,
0.01779852993786335,
0.016411632299423218,
0.22352179884910583,
0.0054089040495455265,
0.09717535227537155,
0.014793583191931248,
0.06361240893602371,
0.022282835096120834,
0.028107808902859688,
0.0006934492266736925,
0.0002773796732071787,
0.05103786289691925,
0.009615829214453697,
0.01627294160425663,
0.02695205993950367,
0.1227867379784584,
0.0025888769887387753,
0.0530257485806942,
0.17211408913135529,
0.017844758927822113,
0.2473764568567276,
0.08441588282585144,
0.040081363171339035,
0.08418473601341248,
0.04683093726634979,
0.06504553556442261,
0.08030141890048981,
0.022467754781246185,
0.018908048048615456,
0.000924598949495703,
0.013684064149856567,
0.09897831827402115,
0.07734270393848419,
0.00018491978698875755,
0.0388793870806694,
0.06287273019552231,
0.07623318582773209,
0.15713559091091156,
0.08802182227373123,
0.4816698133945465,
0.07198002934455872,
0.22324441373348236,
0.01433128397911787,
0.005362674128264189,
0.02542647160589695,
0.008783689700067043,
0.046692248433828354,
0.040774814784526825,
0.06666358560323715,
0.015995562076568604,
0.07711154967546463,
0.002311497461050749,
0.04595256969332695,
0.005640053655952215,
0.027368128299713135,
0.10147473216056824,
0.04257778078317642,
0.24719153344631195,
0.023438584059476852,
0.07285840064287186,
0.011465026997029781,
0.04525911808013916,
0.0002773796732071787,
0.02727566845715046,
0.04086727276444435,
0.05173131078481674,
0.050251953303813934,
0.05570708587765694,
0.027506818994879723,
0.03767740726470947,
0.0004622994747478515,
0.02491794154047966,
0.0784522220492363,
0.039942674338817596,
0.07378299534320831,
0.08626507967710495,
0.034348852932453156,
0.1616661250591278,
0.09324580430984497,
0.016411632299423218,
0.06615505367517471,
0.018538208678364754,
0.00457676500082016,
0.008691229857504368,
0.004391844850033522,
0.019092967733740807,
0.0021265775430947542,
0.026674680411815643,
0.007304331753402948,
0.029910776764154434,
0.006564652547240257,
0.054505109786987305,
0.0011557487305253744,
0.03374786302447319,
0.03185243532061577,
0.17502658069133759,
0.026535989716649055,
0.04202302172780037,
0.013684064149856567,
0.01594933122396469,
0.10452590882778168,
0.014100134372711182,
0.2648051381111145,
0.017613610252738,
0.09643567353487015,
0.03827839717268944,
0.0004160695243626833,
0.0044843051582574844,
0.11432666331529617,
0.07752761989831924,
0.02815403789281845,
0.008691229857504368,
0.01728999987244606,
0.03471869230270386,
0.013868984766304493,
0.026351070031523705,
0.07003837078809738,
0.03139013424515724,
0.014238824136555195,
0.01516342256218195,
0.06546160578727722,
0.17188294231891632,
0.03513475880026817,
0.14215709269046783,
0.05792612582445145,
0.0035597060341387987,
0.009985668584704399,
0.018584439530968666,
0.08154962956905365,
0.007535481359809637,
0.16762979328632355,
0.033285561949014664,
0.07789745926856995,
0.013684064149856567,
0.03494983911514282,
0.02135823667049408,
0.3701169490814209,
0.010540427640080452,
1,
0.0055938237346708775,
0.04595256969332695,
0.013961444608867168,
0.0018029679777100682,
0.0014793582959100604,
0.03716887906193733,
0.08876150101423264,
0.11654569953680038,
0.006333502940833569,
0.6237344741821289,
0.021820535883307457,
0.13758032023906708,
0.02930978685617447,
0.009985668584704399,
0.01474735327064991,
0.007443021517246962,
0.009199759922921658,
0.01946280710399151,
0.020895935595035553,
0.039387915283441544,
0.05052933469414711,
0.04165318235754967,
0.0040682354010641575,
0.016504092141985893,
0.013961444608867168,
0.21168692409992218,
0.007951551117002964,
0.00915353000164032,
0.02168184518814087,
0.003374786116182804,
0.05986778065562248,
0.002635106910020113,
0.020479867234826088,
0.32125189900398254,
0.061948131769895554,
0.056677915155887604,
0.2821876108646393
] | 5 | 49 | true | CC(=O)OC1CCC2(C)C(C(=O)C(O)C(C)C2(O)CCc2ccoc2)C1(C)C | [M+H]+ | Labdane diterpenoids |
463.123474 | 1 | [
258.0520324707031,
268.0229187011719,
268.03759765625,
286.04364013671875,
286.0583190917969,
287.0465393066406,
287.0594482421875,
301.0273132324219,
301.0709228515625,
302.00286865234375,
302.0631103515625,
302.07684326171875,
303.0729064941406,
463.1125183105469,
463.13580322265625
] | [
0.018018018454313278,
0.006006006151437759,
0.011011010967195034,
0.09009008854627609,
0.03303303197026253,
0.01001000963151455,
0.01001000963151455,
0.015015015378594398,
1,
0.006006006151437759,
0.06506506353616714,
0.1411411464214325,
0.023023022338747978,
0.1501501500606537,
0.18918919563293457
] | 4 | 25 | false | COc1cc(-c2[o+]c3cc(O)cc([O-])c3cc2OC2OC(CO)C(O)C(O)C2O)ccc1O | [M+H]+ | Anthocyanidins |
611.155884 | -1 | [
39.02402114868164,
43.055320739746094,
44.998199462890625,
51.02402114868164,
53.039669036865234,
55.055320739746094,
57.03459167480469,
57.07096862792969,
65.0396728515625,
67.0189437866211,
67.0553207397461,
69.03459167480469,
69.07096862792969,
71.05023956298828,
71.08661651611328,
73.06588745117188,
79.0189437866211,
81.03459167480469,
83.05023956298828,
85.06588745117188,
87.08154296875,
93.07096862792969,
95.01384735107422,
97.02950286865234,
99.04515075683594,
101.06079864501953,
103.07644653320312,
111.04515075683594,
113.06079864501953,
115.07644653320312,
117.09210205078125,
123.00877380371094,
123.08154296875,
125.02442169189453,
127.04006958007812,
129.05572509765625,
131.0713653564453,
133.0294952392578,
133.08702087402344,
135.04515075683594,
137.06080627441406,
139.07644653320312,
141.09210205078125,
151.04006958007812,
153.05572509765625,
155.0713653564453,
181.08702087402344,
183.10267639160156,
413.0666809082031,
437.1030578613281,
439.0459289550781,
441.06158447265625,
449.0666809082031,
451.08233642578125,
453.06158447265625,
453.0979919433594,
457.0928955078125,
465.06158447265625,
467.0772399902344,
467.1136169433594,
469.0928955078125,
479.0772399902344,
481.0928955078125,
483.0721740722656,
483.1085510253906,
485.1241760253906,
487.13983154296875,
493.0928955078125,
495.0721740722656,
495.1085510253906,
497.0877990722656,
499.10345458984375,
501.1191101074219,
507.0721740722656,
507.1085510253906,
509.0877990722656,
511.06707763671875,
511.10345458984375,
511.13983154296875,
513.0463256835938,
513.1190795898438,
513.155517578125,
515.134765625,
517.150390625,
523.0670776367188,
523.1034545898438,
523.1762084960938,
525.0463256835938,
525.0827026367188,
525.1190795898438,
527.0619506835938,
527.098388671875,
529.114013671875,
531.1296997070312,
535.1398315429688,
537.0827026367188,
537.1190795898438,
537.155517578125,
539.0619506835938,
539.098388671875,
539.134765625,
541.07763671875,
541.114013671875,
543.09326171875,
545.1089477539062,
547.1245727539062,
549.1190795898438,
551.0619506835938,
551.098388671875,
551.134765625,
553.07763671875,
555.09326171875,
557.1089477539062,
559.1245727539062,
561.1402587890625,
563.134765625,
565.07763671875,
565.114013671875,
565.150390625,
567.09326171875,
567.1296997070312,
567.1660766601562,
569.1089477539062,
571.1245727539062,
579.1296997070312,
581.1089477539062,
581.1453247070312,
583.1245727539062,
583.1609497070312,
585.1402587890625,
593.1453247070312,
595.1245727539062,
609.1402587890625,
611.1558837890625
] | [
0.00929650105535984,
0.04117022082209587,
0.024057069793343544,
0.00641268864274025,
0.001973134931176901,
0.014532898552715778,
0.014115503989160061,
0.008461713790893555,
0.014950292184948921,
0.007171587087213993,
0.08385823667049408,
0.08393412828445435,
0.03862791135907173,
0.038665857166051865,
0.023070501163601875,
0.06655535846948624,
0.004098049830645323,
0.03320179134607315,
0.0014798511983826756,
0.0061470745131373405,
0.000948622589930892,
0.02656143344938755,
0.013622220605611801,
0.07380283623933792,
0.014343174174427986,
0.23362676799297333,
0.09706306457519531,
0.010434848256409168,
0.029027851298451424,
0.013470441102981567,
0.00929650105535984,
0.0001897245238069445,
0.015974804759025574,
0.0001517796190455556,
0.0001897245238069445,
0.0004553388571366668,
0.0001517796190455556,
0.007323366589844227,
0.0001138347142841667,
0.027244441211223602,
0.0128253772854805,
0.025916369631886482,
0.0010624573333188891,
0.01772027090191841,
0.017834104597568512,
0.04333307966589928,
0.013736055232584476,
0.012142369523644447,
0.013470441102981567,
0.062457311898469925,
0.04693784564733505,
0.02455035224556923,
0.01100402232259512,
0.03077331744134426,
0.16331486403942108,
0.021173255518078804,
0.0011004022089764476,
0.0391591414809227,
0.09922592341899872,
0.0010245124576613307,
0.019541624933481216,
0.008537603542208672,
0.14024436473846436,
0.06181224808096886,
0.012218259274959564,
0.015253851190209389,
0.023753510788083076,
0.0131668820977211,
0.005995295010507107,
0.001973134931176901,
0.1264324188232422,
0.0015557410661131144,
0.013698110356926918,
0.046975791454315186,
0.0011004022089764476,
0.022842831909656525,
0.08484480530023575,
0.04356075078248978,
0.008765272796154022,
0.03555437549948692,
0.05023905262351036,
0.025195416063070297,
0.029293466359376907,
0.008537603542208672,
0.019389845430850983,
0.021818319335579872,
0.004439553711563349,
0.05247780308127403,
0.08419974148273468,
0.014684678055346012,
0.04659634083509445,
0.012635652907192707,
0.038438186049461365,
0.012863322161138058,
0.004743113182485104,
0.09797374159097672,
0.00508461706340313,
0.006222964264452457,
0.11064734309911728,
0.0900053158402443,
0.01100402232259512,
0.15200728178024292,
0.013508385978639126,
0.021818319335579872,
0.02830689772963524,
0.008082264102995396,
0.009182666428387165,
0.08328906446695328,
0.010358958505094051,
0.016316309571266174,
0.39652425050735474,
0.2523336112499237,
0.10833270102739334,
0.11876755207777023,
0.06333004683256149,
0.032367002218961716,
0.033125899732112885,
0.12647037208080292,
0.08511041849851608,
0.10977460443973541,
0.10821886360645294,
0.21829703450202942,
0.10002277046442032,
0.04625483974814415,
0.15352508425712585,
0.06139485538005829,
0.35747894644737244,
0.05695530027151108,
0.25297868251800537,
0.028572512790560722,
0.14957880973815918,
0.1414206624031067,
0.02546103112399578,
1
] | 5 | 49 | true | CCCC1Cc2c(c(OC)c3c(=O)cc4oc5c6c(c(OC)c7c(=O)cc8oc2c3c4c8c57)C(=O)OC(CCC)C6O)C(=O)O1 | [M-H]- | Ericamycins |
205.087021 | -1 | [
25.00836944580078,
41.00328826904297,
44.998199462890625,
51.02402114868164,
53.00328826904297,
59.013851165771484,
67.0189437866211,
67.0553207397461,
68.99819946289062,
77.00328826904297,
77.0396728515625,
83.01384735107422,
83.05023956298828,
85.02950286865234,
93.03459167480469,
95.01384735107422,
95.05023956298828,
107.01384735107422,
108.99311828613281,
109.02950286865234,
109.06588745117188,
111.00877380371094,
119.01384735107422,
119.05023956298828,
121.02950286865234,
123.04515075683594,
133.06588745117188,
135.00877380371094,
135.08154296875,
137.0244140625,
139.04006958007812,
145.06588745117188,
157.06588745117188,
159.08154296875,
161.0244140625,
161.09718322753906,
163.04006958007812,
165.05572509765625,
175.04006958007812,
177.05572509765625,
179.0713653564453,
187.07644653320312,
189.05572509765625,
203.0713653564453,
205.08702087402344
] | [
0.0003015075344592333,
0.07159128785133362,
0.007470686919987202,
0.0012060301378369331,
0.02649916335940361,
0.007001675199717283,
0.20844221115112305,
0.020536012947559357,
0.007403685245662928,
0.012026800774037838,
0.027135677635669708,
0.04345058649778366,
0.003216080367565155,
0.0017755443695932627,
1,
0.017051925882697105,
0.010217755101621151,
0.10174204409122467,
0.03879396989941597,
0.22087101638317108,
0.0003350083716213703,
0.026264656335115433,
0.02864321693778038,
0.0025795644614845514,
0.031490787863731384,
0.0001005025114864111,
0.00016750418581068516,
0.002278056927025318,
0.00214405357837677,
0.5488442182540894,
0.018793970346450806,
0.0013065326493233442,
0.003149078693240881,
0.0038190954364836216,
0.0013735343236476183,
0.016917923465371132,
0.0004020100459456444,
0.0007370184175670147,
0.0014405359979718924,
0.002211055252701044,
0.0009045226033776999,
0.00016750418581068516,
0.00214405357837677,
0.0017085426952689886,
0.03413735330104828
] | 5 | 49 | true | CC(C)=CCOc1ccc(C(=O)O)cc1 | [M-H]- | Simple phenolic acids |
969.539978 | 1 | [
325.1889953613281,
325.197998046875,
325.20599365234375,
326.1929931640625,
326.2030029296875,
365.1050109863281,
433.218994140625
] | [
1,
0.9800000190734863,
0.4970000088214874,
0.10700000077486038,
0.34200000762939453,
0.47699999809265137,
0.07500000298023224
] | 51 | 31 | false | CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C | [M+Na]+ | Dammarane and Protostane triterpenoids |
453.190765 | 1 | [
55.054229736328125,
57.03348922729492,
57.069881439208984,
65.03858184814453,
67.05422973632812,
68.99710845947266,
69.06987762451172,
71.08553314208984,
75.04405975341797,
79.05422973632812,
81.06987762451172,
83.08553314208984,
93.06987762451172,
95.08553314208984,
97.10118103027344,
105.06987762451172,
107.08553314208984,
109.10118103027344,
111.0076675415039,
111.04405975341797,
111.11682891845703,
113.13247680664062,
115.14813232421875,
117.06987762451172,
119.08553314208984,
121.02841186523438,
121.10118103027344,
123.04405975341797,
123.11682891845703,
125.05970764160156,
125.13247680664062,
127.03897094726562,
127.14813232421875,
133.02841186523438,
133.10118103027344,
135.0440673828125,
135.11683654785156,
137.0233154296875,
137.13247680664062,
139.14813232421875,
141.1637725830078,
147.11683654785156,
149.13247680664062,
151.14813232421875,
153.0182342529297,
155.0338897705078,
157.04954528808594,
165.0182342529297,
175.03897094726562,
177.05462646484375,
197.04444885253906,
203.0338897705078,
205.04954528808594,
207.02879333496094,
209.04444885253906,
211.0601043701172,
213.07574462890625,
239.10665893554688,
241.122314453125,
243.13795471191406,
245.1536102294922,
247.0601043701172,
247.1692657470703,
257.0444641113281,
257.1535949707031,
259.0600891113281,
269.0444641113281,
271.0600891113281,
273.03936767578125,
273.07574462890625,
275.0550231933594,
275.0914001464844,
277.0706481933594,
283.0237121582031,
285.03936767578125,
287.0550231933594,
297.03936767578125,
297.1485290527344,
299.0550231933594,
299.1641845703125,
301.0706481933594,
301.1798095703125,
303.0499267578125,
303.0863037109375,
305.0655822753906,
311.01861572265625,
311.0550231933594,
313.0342712402344,
313.0706481933594,
315.0499267578125,
315.1590881347656,
317.0655822753906,
317.17474365234375,
319.08123779296875,
325.1434326171875,
327.0499267578125,
327.1590881347656,
329.0655822753906,
331.08123779296875,
339.0499267578125,
341.0655822753906,
341.1383361816406,
343.08123779296875,
343.15399169921875,
345.0968933105469,
365.1383361816406,
367.15399169921875,
369.0968933105469,
369.1696472167969,
371.1125183105469,
379.08123779296875,
379.15399169921875,
381.0968933105469,
381.1696472167969,
383.1125183105469,
383.185302734375,
385.128173828125,
385.2009582519531,
387.1438293457031,
389.15948486328125,
391.15399169921875,
395.1125183105469,
397.128173828125,
397.2009582519531,
399.1438293457031,
401.15948486328125,
403.1751403808594,
407.1488952636719,
407.185302734375,
409.128173828125,
409.16455078125,
411.1438293457031,
411.1802062988281,
413.15948486328125,
421.16455078125,
423.1438293457031,
423.1802062988281,
425.15948486328125,
425.19586181640625,
435.1802062988281,
437.15948486328125,
451.1751403808594,
453.1907653808594
] | [
0.06244105473160744,
0.01795818842947483,
0.11183589696884155,
0.029275385662913322,
0.0673530325293541,
0.04735146090388298,
0.10075447708368301,
0.01328198704868555,
0.00019647910085041076,
0.07988840341567993,
0.09411348402500153,
0.11678717285394669,
0.037527505308389664,
0.04043539613485336,
0.027074819430708885,
0.15525777637958527,
0.1253143697977066,
0.4756366014480591,
0.020787488669157028,
0.10515560954809189,
0.12020590901374817,
0.02039453014731407,
0.00888085551559925,
0.021455517038702965,
0.06468091905117035,
0.028253693133592606,
0.1077098399400711,
0.07175416499376297,
0.26446086168289185,
0.016071990132331848,
0.03658440709114075,
0.0016504244413226843,
0.050573717802762985,
0.0063266269862651825,
0.059729643166065216,
0.01579691842198372,
0.06959289312362671,
0.039138637483119965,
0.057096824049949646,
0.0822068527340889,
0.024088336154818535,
0.016622131690382957,
0.055210623890161514,
0.00007859163451939821,
0.08193178474903107,
0.0397280715405941,
0.03120088018476963,
0.004047469235956669,
0.005894372705370188,
0.02766425721347332,
0.0012967620277777314,
0.01732945628464222,
0.01060987077653408,
0.10468406230211258,
0.07006444782018661,
0.011317196302115917,
0.014893115498125553,
0.03175102174282074,
0.00019647910085041076,
0.027782144024968147,
0.0006680288934148848,
0.010216913186013699,
0.00023577491811010987,
0.027782144024968147,
0.030965104699134827,
0.01831185072660446,
0.046211883425712585,
0.07328670471906662,
0.004990568850189447,
0.06644923239946365,
0.03257623314857483,
0.04625117778778076,
0.0021612700074911118,
0.024284815415740013,
0.04758723825216293,
0.036230746656656265,
0.016936497762799263,
0.016386356204748154,
0.12570732831954956,
0.015403960831463337,
0.2569553554058075,
0.0003929582017008215,
0.0008645080379210413,
0.05367808789014816,
0.018704809248447418,
0.020983967930078506,
0.13171958923339844,
0.07116472721099854,
0.17624174058437347,
0.2120402455329895,
0.009038038551807404,
0.0279393270611763,
0.023970449343323708,
0.006562401540577412,
0.02294875867664814,
0.1710153967142105,
0.04566174000501633,
1,
0.39814522862434387,
0.09195221960544586,
0.06263753771781921,
0.013399873860180378,
0.13981452584266663,
0.002632819814607501,
0.03076862543821335,
0.016189876943826675,
0.008645080029964447,
0.008723671548068523,
0.049669913947582245,
0.008370009250938892,
0.03135806322097778,
0.05690034478902817,
0.08782615512609482,
0.03285130485892296,
0.08593995869159698,
0.0035366236697882414,
0.060358379036188126,
0.013203395530581474,
0.05245991796255112,
0.007544797379523516,
0.019569318741559982,
0.08888714015483856,
0.08652939647436142,
0.023695379495620728,
0.014618044719099998,
0.006994655821472406,
0.001532536931335926,
0.045229487121105194,
0.018744105473160744,
0.06951430439949036,
0.027782144024968147,
0.046408362686634064,
0.028332285583019257,
0.042950328439474106,
0.024834956973791122,
0.035955674946308136,
0.03568060323596001,
0.025424394756555557,
0.0723436027765274,
0.0989861711859703,
0.02176988311111927,
0.020905375480651855,
0.32843446731567383
] | 5 | 49 | true | COc1c(-c2ccc(O)c(O)c2CC2C(C)=CCCC2(C)C)oc2cc(O)cc(O)c2c1=O | [M+H]+ | Flavonols |
195.052368 | -1 | [
41.01554870605469,
41.998329162597656,
52.0070915222168,
67.03143310546875,
68.00414276123047,
80.0038070678711,
93.0345230102539,
95.0257568359375,
110.03949737548828,
121.0167007446289,
122.00199890136719,
123.010498046875,
135.03460693359375,
136.03900146484375,
137.027099609375,
180.0299072265625
] | [
0.043198518455028534,
1,
0.01921273022890091,
0.05851316824555397,
0.022429699078202248,
0.11035139858722687,
0.018238209187984467,
0.030786480754613876,
0.093538299202919,
0.017420869320631027,
0.053734879940748215,
0.021931959316134453,
0.022256800904870033,
0.0215756893157959,
0.6071527600288391,
0.04041118174791336
] | 33 | 25 | false | Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O | [M-H]- | Purine alkaloids |
463.16098 | -1 | [
29.0032901763916,
31.018939971923828,
41.00328826904297,
43.01893997192383,
44.998199462890625,
53.00328826904297,
55.01893997192383,
57.03459167480469,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
73.02950286865234,
83.01384735107422,
84.99311828613281,
85.02950286865234,
87.04515075683594,
99.00877380371094,
101.02442169189453,
103.04006958007812,
113.02442169189453,
115.04006958007812,
127.00367736816406,
129.0193328857422,
289.108154296875,
301.108154296875,
303.08740234375,
305.1030578613281,
307.11871337890625,
317.1030578613281,
319.11871337890625,
329.1030578613281,
331.11871337890625,
333.0979919433594,
333.1343688964844,
335.1136169433594,
335.1500244140625,
337.1292724609375,
343.11871337890625,
345.0979919433594,
347.1136169433594,
349.1292724609375,
351.1449279785156,
357.0979919433594,
359.1136169433594,
361.1292724609375,
363.1085510253906,
363.1449279785156,
365.1241760253906,
375.1085510253906,
377.1241760253906,
377.16058349609375,
379.13983154296875,
387.1085510253906,
389.1241760253906,
391.10345458984375,
391.13983154296875,
399.1085510253906,
401.1241760253906,
403.13983154296875,
405.1191101074219,
407.134765625,
415.10345458984375,
417.1191101074219,
417.1554870605469,
419.134765625,
419.171142578125,
421.1504211425781,
431.134765625,
433.1504211425781,
435.1660461425781,
443.134765625,
445.1504211425781,
447.1296691894531,
461.14532470703125,
463.1609802246094
] | [
0.009805758483707905,
0.0018737118225544691,
0.33851727843284607,
0.030416589230298996,
0.06720379739999771,
0.0012491411762312055,
0.2237211912870407,
0.2690025568008423,
1,
0.0006245705881156027,
0.2724376916885376,
0.8090063333511353,
0.03047904558479786,
0.019299231469631195,
0.047842107713222504,
0.06189494580030441,
0.024170882999897003,
0.09749547392129898,
0.6145774722099304,
0.03047904558479786,
0.0000624570602667518,
0.0001249141205335036,
0.0005621135351248085,
0.0008743988582864404,
0.04690525308251381,
0.05671101063489914,
0.009056273847818375,
0.040222346782684326,
0.02154768630862236,
0.09818249940872192,
0.333395779132843,
0.008681531064212322,
0.0487789660692215,
0.016738492995500565,
0.010742614045739174,
0.3068515360355377,
0.01623883657157421,
0.030229218304157257,
0.024857910349965096,
0.01748797670006752,
0.061520203948020935,
0.018175004050135612,
0.0038098806980997324,
0.05608643963932991,
0.04496908560395241,
0.7223783731460571,
0.12984822690486908,
0.03903566300868988,
0.00874398835003376,
0.004122165963053703,
0.09406033158302307,
0.0031853101681917906,
0.15483105182647705,
0.013303354382514954,
0.020111173391342163,
0.029792018234729767,
0.014989694580435753,
0.006807819474488497,
0.022734370082616806,
0.12453938275575638,
0.050402846187353134,
0.006058334838598967,
0.006995190866291523,
0.009805758483707905,
0.012428955174982548,
0.0381612628698349,
0.007369933184236288,
0.13265879452228546,
0.04415714368224144,
0.01355318259447813,
0.023921053856611252,
0.0347885824739933,
0.09337330609560013,
0.04228343069553375,
0.26163262128829956,
0.3575042188167572
] | 5 | 49 | true | CC(=O)OCC1=C2C(OC(=O)C3(C)CO3)CC(C)=CC(OC(C)=O)CC3(C)OC3C2OC1=O | [M-H]- | Germacrane sesquiterpenoids |
539.301453 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
53.00328826904297,
55.01893997192383,
57.03459167480469,
59.013851165771484,
61.02949905395508,
67.0189437866211,
68.99819946289062,
69.03459167480469,
71.01384735107422,
71.05023956298828,
73.02950286865234,
75.04515075683594,
79.0189437866211,
81.03459167480469,
83.01384735107422,
83.05023956298828,
85.02950286865234,
85.06588745117188,
87.04515075683594,
89.06079864501953,
92.99819946289062,
95.01384735107422,
95.05023956298828,
97.02950286865234,
97.06588745117188,
99.04515075683594,
101.06079864501953,
103.07644653320312,
107.01384735107422,
107.05023956298828,
109.02950286865234,
109.06588745117188,
111.04515075683594,
111.08154296875,
113.06079864501953,
113.0971908569336,
115.07644653320312,
115.11283874511719,
121.02950286865234,
123.04515075683594,
125.06079864501953,
127.07644653320312,
129.09210205078125,
131.10775756835938,
135.04515075683594,
137.06080627441406,
139.07644653320312,
141.09210205078125,
149.0244140625,
151.04006958007812,
153.05572509765625,
155.0713653564453,
157.08702087402344,
159.10267639160156,
161.11831665039062,
165.0193328857422,
167.03497314453125,
169.05062866210938,
171.0662841796875,
173.08192443847656,
175.0975799560547,
177.1132354736328,
185.08192443847656,
199.0975799560547,
201.1132354736328,
203.12887573242188,
323.238037109375,
339.2329406738281,
347.20166015625,
349.180908203125,
349.21728515625,
351.1965637207031,
353.21221923828125,
355.2278747558594,
359.165283203125,
361.180908203125,
363.1965637207031,
365.21221923828125,
367.19146728515625,
367.2278747558594,
369.2435302734375,
371.2591552734375,
373.2748107910156,
377.17584228515625,
379.19146728515625,
381.2071228027344,
383.2227783203125,
385.2384338378906,
387.25408935546875,
389.2697448730469,
395.1864013671875,
407.1864013671875,
409.2020568847656,
411.21771240234375,
413.23333740234375,
415.2489929199219,
417.2646484375,
421.2020568847656,
423.21771240234375,
425.23333740234375,
427.2489929199219,
429.2646484375,
431.2803039550781,
433.2020568847656,
433.2384338378906,
435.21771240234375,
437.23333740234375,
439.2489929199219,
441.2646484375,
443.2803039550781,
445.2384338378906,
445.29595947265625,
447.21771240234375,
447.25408935546875,
449.23333740234375,
451.2489929199219,
451.32177734375,
453.2646484375,
455.2803039550781,
463.2489929199219,
465.2646484375,
467.2803039550781,
469.29595947265625,
475.2853698730469,
477.2646484375,
477.301025390625,
479.2803039550781,
483.27520751953125,
485.2908630371094,
487.3065185546875,
489.2646484375,
491.2803039550781,
493.29595947265625,
495.3116149902344,
503.2803039550781,
511.3065185546875,
521.2908325195312,
537.2857666015625,
539.3014526367188
] | [
0.3732590675354004,
0.01635367050766945,
0.09767274558544159,
0.0819031372666359,
0.03153922036290169,
0.06307844072580338,
0.548836350440979,
0.015095695853233337,
0.008086980320513248,
0.009794231504201889,
0.10243508219718933,
0.06510018557310104,
0.014242070727050304,
0.0274508036673069,
0.0019318896811455488,
0.11636265367269516,
0.1259322464466095,
0.03702039644122124,
0.20581364631652832,
0.008042052388191223,
0.017836283892393112,
0.031045017763972282,
0.003414502600207925,
0.006873933132737875,
0.07776979357004166,
0.0032797197345644236,
0.01433192566037178,
0.043489981442689896,
0.020217450335621834,
0.0274508036673069,
0.007278282195329666,
0.012984095141291618,
0.046724773943424225,
0.011366699822247028,
0.1480366587638855,
0.009614520706236362,
0.3711474537849426,
0.033426184207201004,
0.10593944042921066,
0.02965226024389267,
0.02623775787651539,
0.03378560394048691,
0.003100008936598897,
0.02511456608772278,
0.06487555056810379,
0.1378830075263977,
0.009569592773914337,
0.014421780593693256,
0.07179441303014755,
0.09627998620271683,
0.09654955565929413,
0.008940605446696281,
0.007323209661990404,
0.0029652260709553957,
0.06433641910552979,
0.0273160208016634,
0.0022463833447545767,
0.0017072513001039624,
0.004447838757187128,
0.0024710216093808413,
0.0048971157521009445,
0.027360949665308,
0.18631502985954285,
0.017926139757037163,
0.021385569125413895,
0.025518914684653282,
0.07161469757556915,
0.1096235066652298,
0.016892801970243454,
0.0008086980087682605,
0.0019768173806369305,
0.008446400985121727,
0.01662323623895645,
0.005076826084405184,
0.06249438226222992,
0.023587025701999664,
0.010243508033454418,
0.009659448638558388,
0.04645520821213722,
0.10113217681646347,
0.2705094814300537,
0.18357443809509277,
0.3057776987552643,
0.006469584070146084,
0.008042052388191223,
0.015769610181450844,
0.014376853592693806,
0.026147902011871338,
0.21776439249515533,
0.47749122977256775,
0.0041782730259001255,
0.006873933132737875,
0.008715967647731304,
0.010872495360672474,
0.02075658179819584,
0.05566537752747536,
0.037829093635082245,
0.00044927667477168143,
0.0014826130354776978,
0.007952196523547173,
0.03549285605549812,
0.06137119233608246,
0.09771767258644104,
0.0137927932664752,
0.010243508033454418,
0.019273968413472176,
0.00925509911030531,
0.06065234914422035,
0.030281247571110725,
0.02646239474415779,
0.031404439359903336,
0.0035942133981734514,
0.00206667254678905,
0.023946445435285568,
0.02547398768365383,
0.010333362966775894,
0.026911672204732895,
0.030281247571110725,
0.042411718517541885,
0.001033336273394525,
0.025653697550296783,
0.0006289873272180557,
0.005571030545979738,
0.00938988197594881,
0.027226166799664497,
0.034504447132349014,
0.037918951362371445,
0.018330488353967667,
0.0019318896811455488,
0.014062359929084778,
0.0031898643355816603,
0.0048971157521009445,
0.0057058134116232395,
0.02969718724489212,
0.009165244176983833,
0.024620361626148224,
0.11973223090171814,
0.14951927959918976,
0.037739239633083344,
0.07206397503614426,
0.22755862772464752,
1
] | 5 | 49 | true | CC12CCC(OC(=O)CCCCCCC(=O)O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CC3OC312 | [M-H]- | Bufadienolides |
216.089996 | 1 | [
179.02999877929688,
179.0330047607422,
194.1020050048828,
194.10499572753906,
216.0760040283203,
216.0850067138672,
224.56399536132812,
225.06500244140625
] | [
0.009999999776482582,
0.007000000216066837,
0.010999999940395355,
0.006000000052154064,
0.035999998450279236,
1,
0.006000000052154064,
0.010999999940395355
] | 5 | 31 | false | COCCNc1ncnc2[nH]cnc12 | [M+Na]+ | Purine alkaloids |
808.485535 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
45.069881439208984,
51.02293014526367,
53.03858184814453,
55.054229736328125,
57.069881439208984,
59.08552932739258,
65.03858184814453,
67.05422973632812,
69.06987762451172,
71.08553314208984,
73.10118103027344,
77.03858184814453,
79.05422973632812,
81.06987762451172,
83.08553314208984,
85.10118103027344,
91.05422973632812,
93.06987762451172,
95.08553314208984,
97.10118103027344,
99.11682891845703,
664.3916015625,
684.3602905273438,
686.3759765625,
690.4072265625,
692.4229125976562,
696.3602905273438,
698.3759765625,
700.3916015625,
702.4072265625,
706.3446655273438,
708.3602905273438,
710.3759765625,
712.3916015625,
714.4072265625,
716.4229125976562,
720.3602905273438,
722.3759765625,
724.3916015625,
724.427978515625,
726.4072265625,
726.4436645507812,
728.4229125976562,
730.4385375976562,
734.3759765625,
736.3916015625,
736.427978515625,
738.4072265625,
740.4229125976562,
742.4385375976562,
744.4542236328125,
748.3916015625,
750.4072265625,
752.4229125976562,
754.4385375976562,
756.4542236328125,
758.4698486328125,
764.4229125976562,
766.4385375976562,
768.4542236328125,
778.4385375976562,
780.4542236328125,
782.4698486328125,
790.4749145507812,
792.4542236328125,
806.4698486328125,
808.4855346679688
] | [
0.022291716188192368,
0.3348167836666107,
0.07613663375377655,
0.008780370466411114,
0.010103439912199974,
0.23394274711608887,
0.0173201821744442,
0.0020447438582777977,
0.23514553904533386,
0.01447357889264822,
0.07096463441848755,
0.009461951442062855,
0.0022853019181638956,
0.0037286505103111267,
0.021289391443133354,
0.01972576417028904,
0.0010424184147268534,
0.0074973939917981625,
0.01090530026704073,
0.04867292195558548,
0.009181300178170204,
0.0020046508871018887,
0.014393392950296402,
0.0178814847022295,
0.009101114235818386,
0.31372785568237305,
0.19376954436302185,
0.008579905144870281,
0.008579905144870281,
0.015957020223140717,
0.19581428170204163,
0.1729612648487091,
0.011426509357988834,
0.021129019558429718,
0.0750541239976883,
0.12204314023256302,
0.2830967903137207,
0.2517039477825165,
0.021489856764674187,
0.031232459470629692,
0.013952369801700115,
0.07553524523973465,
0.03215459734201431,
0.4302782416343689,
0.025819901376962662,
0.09105123579502106,
0.016237670555710793,
0.020327158272266388,
0.05813487246632576,
0.0086600910872221,
0.06956138461828232,
0.2312966138124466,
0.36544784903526306,
0.016197578981518745,
0.011306230910122395,
0.14577820897102356,
0.0963435173034668,
0.13703793287277222,
0.22736749053001404,
0.07076417654752731,
0.18919894099235535,
0.24416646361351013,
0.10307914018630981,
0.13086360692977905,
0.19809959828853607,
0.11630983650684357,
0.1159089058637619,
0.09890946745872498,
0.2857830226421356,
1
] | 5 | 49 | true | C#CCCCC1OC(=O)CNC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(C(C)CC)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)NC(=O)C1(C)C | [M+H]+ | Cyclic peptides |
1,277.580811 | -1 | [
41.00328826904297,
43.01893997192383,
53.00328826904297,
55.01893997192383,
56.998199462890625,
57.03459167480469,
59.013851165771484,
59.05023956298828,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.04515075683594,
83.01384735107422,
84.99311828613281,
85.02950286865234,
87.00877380371094,
87.04515075683594,
89.02442169189453,
91.04006958007812,
99.00877380371094,
99.04515075683594,
101.02442169189453,
101.06079864501953,
103.04006958007812,
105.01933288574219,
105.05571746826172,
115.04006958007812,
117.05571746826172,
119.03498077392578,
121.05062866210938,
125.02442169189453,
127.04006958007812,
129.0193328857422,
129.05572509765625,
133.05062866210938,
135.0299072265625,
135.0662841796875,
143.03497314453125,
145.05062866210938,
147.0299072265625,
147.0662841796875,
149.04554748535156,
149.08192443847656,
151.0612030029297,
154.99859619140625,
157.05062866210938,
159.0299072265625,
161.04554748535156,
163.0612030029297,
170.99351501464844,
173.0091552734375,
175.02481079101562,
175.0612030029297,
177.04046630859375,
177.07684326171875,
179.0561065673828,
203.0561065673828,
205.03538513183594,
205.07176208496094,
207.08741760253906,
217.07176208496094,
219.051025390625,
221.06668090820312,
223.08233642578125,
229.07176208496094,
231.051025390625,
233.06668090820312,
235.08233642578125,
245.06668090820312,
247.08233642578125,
249.06158447265625,
251.07723999023438,
263.0772399902344,
265.0928955078125,
277.0928955078125,
279.1085510253906,
293.0877990722656,
295.10345458984375,
297.1191101074219,
299.0408630371094,
301.0565185546875,
303.0721740722656,
305.0877990722656,
307.10345458984375,
309.0827331542969,
313.114013671875,
315.0357666015625,
317.0514221191406,
319.06707763671875,
321.0827331542969,
323.0983581542969,
325.114013671875,
335.0619812011719,
341.10894775390625,
353.10894775390625,
355.1246032714844,
365.10894775390625,
367.1246032714844,
369.1402282714844,
379.1246032714844,
393.1038513183594,
395.1195068359375,
397.1351623535156,
399.1507873535156,
411.1144104003906,
413.13006591796875,
415.1457214355469,
423.32684326171875,
425.13006591796875,
439.32177734375,
441.3374328613281,
469.33233642578125,
471.3479919433594,
479.2803039550781,
481.29595947265625,
483.3116149902344,
485.3272399902344,
487.3428955078125,
491.37420654296875,
501.1461181640625,
511.3065185546875,
513.3221435546875,
515.3378295898438,
517.3534545898438,
629.3695068359375,
645.3644409179688,
647.2040405273438,
665.214599609375,
745.2407836914062,
747.2564697265625,
761.2357177734375,
763.2513427734375,
765.2670288085938,
767.2826538085938,
775.2513427734375,
777.4430541992188,
779.2462768554688,
781.2619018554688,
789.4066772460938,
791.2462768554688,
791.4223022460938,
793.2619018554688,
793.43798828125,
807.2412109375,
807.417236328125,
809.2568359375,
809.432861328125,
831.417236328125,
833.432861328125,
835.4485473632812,
847.4121704101562,
849.4277954101562,
851.4434814453125,
853.4591064453125,
863.4434814453125,
865.4591064453125,
879.4383544921875,
881.4540405273438,
883.4696655273438,
891.4383544921875,
891.4747314453125,
893.4540405273438,
895.4696655273438,
907.4696655273438,
909.4489135742188,
909.4852905273438,
911.464599609375,
913.480224609375,
919.4696655273438,
921.4489135742188,
921.4852905273438,
923.464599609375,
925.480224609375,
927.4959106445312,
935.464599609375,
937.480224609375,
939.4959106445312,
941.5115356445312,
943.5271606445312,
949.480224609375,
951.45947265625,
953.4751586914062,
955.4907836914062,
957.5064697265625,
959.5220947265625,
963.45947265625,
965.4387817382812,
965.4751586914062,
967.4544067382812,
967.4907836914062,
969.4700927734375,
971.4857177734375,
973.5013427734375,
975.5170288085938,
977.5326538085938,
979.4907836914062,
981.4700927734375,
981.5064697265625,
983.4857177734375,
993.4700927734375,
995.4857177734375,
997.5013427734375,
999.5170288085938,
1009.4649658203125,
1011.4806518554688,
1015.5119018554688,
1029.4912109375,
1041.4912109375,
1043.5068359375,
1045.5224609375,
1055.5068359375,
1055.543212890625,
1057.5224609375,
1059.501708984375,
1061.5174560546875,
1069.5224609375,
1071.5382080078125,
1073.5174560546875,
1081.5224609375,
1083.501708984375,
1083.5382080078125,
1085.5174560546875,
1087.5330810546875,
1089.5123291015625,
1089.5487060546875,
1091.5279541015625,
1095.501708984375,
1097.5174560546875,
1099.4967041015625,
1099.5330810546875,
1101.5123291015625,
1101.5487060546875,
1103.5279541015625,
1103.5643310546875,
1105.5799560546875,
1113.5123291015625,
1115.5279541015625,
1117.5435791015625,
1121.574951171875,
1127.4915771484375,
1129.5072021484375,
1129.5435791015625,
1131.52294921875,
1133.53857421875,
1143.52294921875,
1157.53857421875,
1159.517822265625,
1171.517822265625,
1171.55419921875,
1173.533447265625,
1175.549072265625,
1185.533447265625,
1187.549072265625,
1187.58544921875,
1189.5648193359375,
1189.6011962890625,
1191.5804443359375,
1201.5648193359375,
1203.5440673828125,
1205.5596923828125,
1207.5753173828125,
1215.5440673828125,
1215.5804443359375,
1217.5596923828125,
1219.5753173828125,
1221.5909423828125,
1231.5389404296875,
1231.5753173828125,
1233.5545654296875,
1233.5909423828125,
1235.5701904296875,
1241.5596923828125,
1245.5545654296875,
1247.5701904296875,
1249.5859375,
1259.5701904296875,
1277.580810546875
] | [
0.6432214975357056,
0.21259351074695587,
0.025617774575948715,
0.17637723684310913,
0.024484243243932724,
0.8354681730270386,
1,
0.03581954166293144,
0.00447744270786643,
0.05656313896179199,
0.08677170425653458,
0.00028338245465420187,
0.4341419041156769,
0.012298798188567162,
0.1404443383216858,
0.0030038540717214346,
0.01456585805863142,
0.002947177505120635,
0.00277714803814888,
0.03774654120206833,
0.38568350672721863,
0.07702334970235825,
0.04052368924021721,
0.045171163976192474,
0.0412604846060276,
0.020460212603211403,
0.014169123023748398,
0.11749036610126495,
0.032702334225177765,
0.02641124464571476,
0.4278508126735687,
0.21055316925048828,
0.028508273884654045,
0.03995692729949951,
0.11800045520067215,
0.014905917458236217,
0.022500567138195038,
0.4287576377391815,
0.061834052205085754,
0.04573792964220047,
0.13250963389873505,
0.021820448338985443,
0.0207435954362154,
0.04046701267361641,
0.026014508679509163,
0.02516436204314232,
0.03627295419573784,
0.529868483543396,
0.13551348447799683,
0.025447744876146317,
0.020346859470009804,
0.09119247645139694,
0.00022670596081297845,
0.12174110114574432,
0.01677624136209488,
0.07282929122447968,
0.010938562452793121,
0.04817501828074455,
0.010768532752990723,
0.0026637951377779245,
0.08218090981245041,
0.02635456807911396,
0.06075719743967056,
0.04352754354476929,
0.05163228139281273,
0.00731126731261611,
0.01654953509569168,
0.05446610599756241,
0.10711856931447983,
0.07237587869167328,
0.019893448799848557,
0.01535932905972004,
0.07747676223516464,
0.0826343223452568,
0.07141237705945969,
0.01938335970044136,
0.052029017359018326,
0.02930174581706524,
0.04001360386610031,
0.00912491511553526,
0.03615960106253624,
0.026807980611920357,
0.2493765652179718,
0.13613693416118622,
0.00731126731261611,
0.010598503984510899,
0.05123554915189743,
0.0013602357357740402,
0.07458626478910446,
0.03882339596748352,
0.09918385744094849,
0.07549308240413666,
0.02380412630736828,
0.04721151664853096,
0.012638857588171959,
0.012298798188567162,
0.01944003626704216,
0.04828837141394615,
0.022897303104400635,
0.0413171611726284,
0.020120155066251755,
0.07124234735965729,
0.17717070877552032,
0.06608478724956512,
0.03899342566728592,
0.10241442173719406,
0.052085693925619125,
0.03360915929079056,
0.009975062683224678,
0.3079233765602112,
0.221888467669487,
0.019213330000638962,
0.015586035326123238,
0.026014508679509163,
0.02522103860974312,
0.042450692504644394,
0.38466334342956543,
0.035422805696725845,
0.018759917467832565,
0.04817501828074455,
0.024484243243932724,
0.019156653434038162,
0.00912491511553526,
0.0007367943762801588,
0.11828383803367615,
0.05191566422581673,
0.08733846992254257,
0.026921333745121956,
0.024314213544130325,
0.03060530498623848,
0.028451599180698395,
0.09408297389745712,
0.01949671283364296,
0.0210269782692194,
0.07141237705945969,
0.050555430352687836,
0.05304919555783272,
0.006404443643987179,
0.003910677973181009,
0.17308999598026276,
0.07407617568969727,
0.04732486978173256,
0.23095670342445374,
0.017286330461502075,
0.13392654061317444,
0.01666288822889328,
0.083427794277668,
0.025561098009347916,
0.07900702953338623,
0.03899342566728592,
0.024427566677331924,
0.10009068250656128,
0.07260258495807648,
0.0209136251360178,
0.11006574332714081,
0.02363409660756588,
0.19944457709789276,
0.07656993716955185,
0.056223079562187195,
0.006007708143442869,
0.015586035326123238,
0.13284969329833984,
0.0692586749792099,
0.14599864184856415,
0.052142370492219925,
0.018419859930872917,
0.08943550288677216,
0.08161414414644241,
0.07554975897073746,
0.03173883631825447,
0.002607118571177125,
0.04681478068232536,
0.17688733339309692,
0.032588981091976166,
0.19672410190105438,
0.09963726997375488,
0.03468601405620575,
0.01241215132176876,
0.014792564325034618,
0.010088414885103703,
0.04964860528707504,
0.14095443487167358,
0.1508161425590515,
0.07832691073417664,
0.042167309671640396,
0.0138857401907444,
0.0206869188696146,
0.0034572659060359,
0.04613466188311577,
0.0026637951377779245,
0.13335977494716644,
0.3368283808231354,
0.043980956077575684,
0.017626387998461723,
0.06517796218395233,
0.05792337283492088,
0.03468601405620575,
0.03338245302438736,
0.01184538658708334,
0.06132396310567856,
0.06217411160469055,
0.01462253462523222,
0.02204715460538864,
0.031115394085645676,
0.05151892825961113,
0.028621627017855644,
0.08671502768993378,
0.00487417820841074,
0.009294944815337658,
0.00895488541573286,
0.07220584899187088,
0.021480390802025795,
0.15024937689304352,
0.07248923182487488,
0.03037859871983528,
0.05661981552839279,
0.021763771772384644,
0.018419859930872917,
0.12094762921333313,
0.01241215132176876,
0.09413965046405792,
0.0419406034052372,
0.29840171337127686,
0.0015869417693465948,
0.20550896227359772,
0.06795511394739151,
0.006687826011329889,
0.14996600151062012,
0.021367037668824196,
0.07333938032388687,
0.0552595779299736,
0.01467921119183302,
0.045284517109394073,
0.024087509140372276,
0.14424167573451996,
0.140104278922081,
0.41203808784484863,
0.012015416286885738,
0.03757651150226593,
0.018703242763876915,
0.021990478038787842,
0.10133756697177887,
0.08048062026500702,
0.7669462561607361,
0.10258445143699646,
0.1239514872431755,
0.025901155546307564,
0.01790977083146572,
0.05151892825961113,
0.18606892228126526,
0.1253684014081955,
0.054862841963768005,
0.24546587467193604,
0.0418839268386364,
0.03763318806886673,
0.01807980053126812,
0.025617774575948715,
0.03077533468604088,
0.13086602091789246,
0.07639990746974945,
0.027148038148880005,
0.08626161515712738,
0.2204148769378662,
0.4301178753376007,
0.014169123023748398,
0.01524597592651844,
0.009464973583817482,
0.08546815067529678,
0.2363976389169693,
0.10638177394866943,
0.04766492918133736,
0.0830310583114624,
0.006517796311527491,
0.03723645582795143,
0.00481750164180994,
0.7913171648979187,
0.3778054714202881
] | 5 | 49 | true | CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)C(O)C(O)C3OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1 | [M-H]- | Oleanane triterpenoids |
198.076294 | 1 | [
83.08599853515625,
135.04400634765625,
139.03900146484375,
152.0709991455078,
181.0500030517578,
198.18499755859375
] | [
0.009999999776482582,
0.01899999938905239,
0.03400000184774399,
0.08399999886751175,
0.028999999165534973,
1
] | 14 | 22 | false | NC(Cc1ccc(O)c(O)c1)C(=O)O | [M+H]+ | Aminoacids |
376.154327 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
53.03858184814453,
57.03348922729492,
59.04914093017578,
67.05422973632812,
69.06987762451172,
109.06478881835938,
123.08043670654297,
149.05970764160156,
159.0804443359375,
174.09133911132812,
175.0753631591797,
184.039306640625,
186.05494689941406,
198.09133911132812,
216.06552124023438,
226.0862579345703,
234.05494689941406,
242.0811767578125,
244.09681701660156,
250.04986572265625,
252.06552124023438,
258.0549621582031,
260.0342102050781,
260.0705871582031,
262.04986572265625,
266.0447692871094,
266.0811767578125,
268.0604248046875,
270.0760803222656,
274.04986572265625,
274.0862731933594,
276.0655212402344,
276.1018981933594,
278.0811767578125,
280.0604248046875,
288.0655212402344,
290.0811767578125,
290.1175537109375,
292.0604248046875,
292.0968322753906,
294.0760803222656,
298.0862731933594,
300.1018981933594,
302.0811767578125,
306.0760803222656,
306.1124572753906,
306.14886474609375,
308.09173583984375,
310.1073913574219,
314.0811767578125,
316.0968322753906,
318.0760803222656,
318.1124572753906,
320.09173583984375,
330.14886474609375,
332.09173583984375,
334.1073913574219,
334.1437683105469,
336.1230163574219,
342.1124572753906,
348.1230163574219,
348.159423828125,
350.138671875,
356.12811279296875,
358.1437683105469,
360.1230163574219,
374.138671875,
376.1543273925781
] | [
0.02618054859340191,
0.16498593986034393,
0.04329486936330795,
0.003927082289010286,
0.006545137148350477,
0.0023271599784493446,
0.0070784445852041245,
0.00019392999820411205,
0.03825268894433975,
0.010278289206326008,
0.007029962260276079,
0.022738290950655937,
0.011635799892246723,
0.025938136503100395,
0.04256763309240341,
0.020023271441459656,
0.01328420452773571,
0.01885969191789627,
0.060409191995859146,
0.0089692622423172,
0.07631145417690277,
0.005817899946123362,
0.06317269802093506,
0.022156501188874245,
0.029574323445558548,
0.005720934830605984,
0.059488024562597275,
0.006787549704313278,
0.018811209127306938,
0.007660234812647104,
0.01939299888908863,
0.007126927375793457,
0.01595074124634266,
0.004848249722272158,
0.13473285734653473,
0.00363618740811944,
0.02797440066933632,
0.019780859351158142,
0.011393386870622635,
0.007223892025649548,
0.05013090372085571,
0.1527198702096939,
0.10612818598747253,
0.08416561782360077,
0.02797440066933632,
0.05817899852991104,
0.019586928188800812,
0.019102104008197784,
0.060021333396434784,
0.028410743921995163,
0.1059342548251152,
0.11718219518661499,
0.01866576075553894,
0.22369824349880219,
0.014932609163224697,
0.5169203877449036,
0.15839232504367828,
0.01633860170841217,
0.10137690603733063,
0.4431300163269043,
0.044603899121284485,
0.17380975186824799,
0.2561815083026886,
0.006060312036424875,
0.10884320735931396,
0.044943276792764664,
0.025162415578961372,
0.6180548667907715,
0.12159410119056702,
0.13245418667793274,
1
] | 5 | 49 | true | CC1(C)C=Cc2c(cc(O)c3c(=O)c4ccc5c(c4[nH]c23)OC(C)(C)C=C5)O1 | [M+H]+ | Acridone alkaloids |
End of preview. Expand
in Dataset Viewer.
README.md exists but content is empty.
Use the Edit dataset card button to edit it.
- Downloads last month
- 31