precursor_mz float32 53 2k | precursor_charge int32 -1 2 | mzs listlengths 5 512 | intensities listlengths 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,
... | [
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,
0.014955345541238... | 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,
... | [
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,
0.0193503312... | 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,
132.0220031738281... | [
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,
0.0579999983310... | 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,
... | [
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... | 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... | [
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,
0.00907587073... | 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,
83.04910... | [
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,
0.548214972019195... | 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... | [
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... | 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,
8... | [
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,
0.02... | 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,
... | [
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,
0.07593033... | 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,
203.042999267... | [
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,
0.0070000... | 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,
58.995761871337... | [
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.... | 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,
8... | [
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,
0.00963... | 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,
... | [
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,
0.01999999... | 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,... | [
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,
... | 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,
... | [
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,
0.009... | 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,
... | [
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,
0.093729... | 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... | [
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,
0.009... | 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,
... | [
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,
0.002199... | 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... | [
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,
0.057738... | 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,
... | [
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,
0.0261519309... | 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,
9... | [
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,
0.00... | 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,
7... | [
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,
0.012000000104... | 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,
... | [
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,
0.00707039656117... | 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,
56.9793510437011... | [
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,
0.003648700658... | 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,
14... | [
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,
0.1787... | 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,... | [
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,
0.009014840... | 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,
0.189189... | 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,
... | [
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,
0.03866585... | 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... | [
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,
0.0017... | 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,
... | [
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,
0.04043539613... | 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,
18... | [
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,
0.60715... | 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,
... | [
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,
0.04784... | 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,
... | [
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,
0.027450803667306... | 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,... | [
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,
0.003728650... | 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,
... | [
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,
0.1404443... | 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,... | [
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,
0.02... | 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 |
364.153778 | 1 | [
217.08200073242188,
217.09500122070312,
218.0959930419922,
228.08099365234375,
229.08799743652344,
230.0919952392578,
233.08900451660156,
246.0760040283203,
246.0919952392578,
247.07899475097656,
247.1020050048828,
248.10899353027344,
249.11500549316406,
257.0799865722656,
258.0870056152... | [
0.012000000104308128,
0.017000000923871994,
0.023000000044703484,
0.027000000700354576,
0.013000000268220901,
0.029999999329447746,
0.017999999225139618,
0.010999999940395355,
0.06800000369548798,
0.014000000432133675,
0.2939999997615814,
0.1340000033378601,
0.010999999940395355,
0.0120000... | 41 | 25 | false | COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC | [Cat]+ | Isoquinoline alkaloids |
577.265442 | -1 | [
41.00328826904297,
41.039669036865234,
43.01893997192383,
59.013851165771484,
61.02949905395508,
71.05023956298828,
83.01384735107422,
85.06588745117188,
113.06079864501953,
125.06079864501953,
127.07644653320312,
129.09210205078125,
141.0193328857422,
143.03497314453125,
151.07644653320... | [
0.42236024141311646,
0.005349775776267052,
0.018361518159508705,
1,
0.0006800562259741127,
0.004715056624263525,
0.0021308427676558495,
0.0006800562259741127,
0.0001360112364636734,
0.00045337079791352153,
0.003536292351782322,
0.00009067416249308735,
0.003445618087425828,
0.00512308999896... | 5 | 49 | true | C=C1C2CC(OC(C)=O)C3C4(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C)C4C(OC(C)=O)C(OC(C)=O)C3(C2)C1O | [M-H]- | Kaurane and Phyllocladane diterpenoids |
647.137268 | 1 | [
55.05500030517578,
57.07099914550781,
67.05500030517578,
69.07099914550781,
71.08599853515625,
81.06999969482422,
83.08599853515625,
85.10199737548828,
89.05999755859375,
91.05500030517578,
95.08599853515625,
109.10099792480469,
147.11700439453125,
148.1199951171875,
151.03900146484375,
... | [
0.012000000104308128,
0.28999999165534973,
0.03700000047683716,
0.020999999716877937,
0.02199999988079071,
0.027000000700354576,
0.017999999225139618,
0.012000000104308128,
0.04100000113248825,
0.02199999988079071,
0.032999999821186066,
0.01899999938905239,
0.210999995470047,
0.01200000010... | 36 | 9 | false | COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O | [M+K]+ | Flavones |
475.971619 | 1 | [
43.02907180786133,
75.04405975341797,
80.9736099243164,
82.03997039794922,
87.04405975341797,
89.05970764160156,
98.98416900634766,
104.9736099243164,
106.9892578125,
107.03521728515625,
109.05087280273438,
111.0076675415039,
115.03897094726562,
117.05461883544922,
119.03521728515625,
... | [
0.0008881824905984104,
0.00009349289757665247,
0.0005142109002918005,
0.0014491399051621556,
0.0008414360345341265,
0.000046746448788326234,
0.0019633506890386343,
0.0007479431806132197,
0.006217277608811855,
0.011686611920595169,
0.013182498514652252,
0.0006077038124203682,
0.01070493645966... | 5 | 49 | true | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O[Se](=O)(=O)O)C(O)C1O | [M+H]+ | Purine nucleos(t)ides |
338.052216 | 1 | [
43.03153991699219,
54.03702163696289,
69.0480728149414,
70.99913024902344,
71.06365966796875,
71.09542083740234,
71.11834716796875,
86.00946807861328,
102.01663208007812,
113.02174377441406,
113.06217956542969,
114.02925109863281,
115.0371322631836,
133.0115203857422,
138.01710510253906,... | [
0.009999999776482582,
0.0430000014603138,
0.010999999940395355,
0.02800000086426735,
0.39800000190734863,
0.014000000432133675,
0.006000000052154064,
0.013000000268220901,
0.028999999165534973,
0.4390000104904175,
0.017999999225139618,
0.004999999888241291,
0.00800000037997961,
0.007000000... | 33 | 25 | false | N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O | [M+H]+ | null |
393.228271 | -1 | [
41.00328826904297,
43.01893997192383,
57.03459167480469,
59.013851165771484,
61.02949905395508,
293.17584228515625,
313.180908203125,
315.1965637207031,
331.19146728515625,
333.1707458496094,
333.2071228027344,
335.1864013671875,
349.2020568847656,
351.21771240234375,
357.2071228027344,
... | [
0.1945360153913498,
0.008624971844255924,
0.0016256491653621197,
1,
0.0009482953464612365,
0.01052156277000904,
0.014721156097948551,
0.02126890979707241,
0.010702189989387989,
0.0019417476141825318,
0.035673968493938446,
0.008670128881931305,
0.004289907403290272,
0.008579814806580544,
... | 5 | 49 | true | CC(=O)OC1C2CCC3C(C)=CCC(O)C(C)(C)C(=O)C(O)CC31CC2(C)O | [M-H]- | Grayanotoxane diterpenoids |
444.132111 | 1 | [
56.049400329589844,
65.03849792480469,
70.06510162353516,
77.0385971069336,
91.05419921875,
99.04399871826172,
100.01820373535156,
100.05180358886719,
100.07569885253906,
119.04910278320312,
120.05680084228516,
123.99459838867188,
126.0103988647461,
163.00570678710938,
164.0009002685547,... | [
0.6366366147994995,
0.09909909963607788,
1,
0.041041042655706406,
0.38838839530944824,
0.31731730699539185,
0.041041042655706406,
0.171171173453331,
0.11311311274766922,
0.021021021530032158,
0.024024024605751038,
0.026026025414466858,
0.031031031161546707,
0.8808808922767639,
0.44344344... | 64 | 17 | false | CC(C)=NOCCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1 | [M+H]+ | null |
349.16214 | 1 | [
50.21341323852539,
52.064964294433594,
52.12582778930664,
52.62592315673828,
52.77294921875,
53.0438346862793,
53.088104248046875,
53.34781265258789,
53.92395782470703,
54.17827606201172,
54.94224548339844,
55.018226623535156,
55.054508209228516,
55.13143539428711,
55.87454605102539,
5... | [
0.00044187999446876347,
0.00021908000053372234,
0.0000583200016990304,
0.000506069976836443,
0.00006866000330774114,
0.00044120001257397234,
0.00010276000102749094,
0.0003783899883273989,
0.0004191999905742705,
0.000061420003476087,
0.00005977999899187125,
0.00007234999793581665,
0.000455250... | 29 | 9 | false | CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C | [M+Na]+ | Germacrane sesquiterpenoids |
181.085922 | 1 | [
29.0385799407959,
31.017839431762695,
31.054229736328125,
39.02293014526367,
41.00218963623047,
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
51.02293014526367,
53.00218963623047,
53.03858184814453,
55.01784133911133,
55.054229736328125,
57.03348922729492,
... | [
0.02348976582288742,
0.007730809040367603,
0.008870608173310757,
0.3238019645214081,
0.03409485146403313,
0.24034887552261353,
0.07701075077056885,
0.015461618080735207,
0.04356013610959053,
0.05793151259422302,
0.06447296589612961,
0.027553396299481392,
0.01932702399790287,
0.028395857661... | 5 | 49 | true | CCC(=O)c1ccc(OC)cc1O | [M+H]+ | Acyl phloroglucinols |
202.143768 | 1 | [
30.80554962158203,
41.0382194519043,
41.071380615234375,
42.077919006347656,
43.05292892456055,
43.07752990722656,
43.49509811401367,
57.06935119628906,
57.099578857421875,
57.16545104980469,
67.05477905273438,
70.18885040283203,
76.03791046142578,
81.06912994384766
] | [
0.01600000075995922,
1,
0.013000000268220901,
0.019999999552965164,
0.43700000643730164,
0.010999999940395355,
0.01600000075995922,
0.9670000076293945,
0.017999999225139618,
0.01899999938905239,
0.2709999978542328,
0.012000000104308128,
0.04800000041723251,
0.03999999910593033
] | 33 | 25 | false | CCCCCCCC(=O)NCC(=O)O | [M+H]+ | Oxo fatty acids |
337.146606 | 1 | [
43.054229736328125,
45.069881439208984,
57.069881439208984,
60.983951568603516,
62.99959945678711,
65.03858184814453,
66.03382873535156,
67.05422973632812,
78.03382873535156,
91.05422973632812,
92.04947662353516,
94.06513214111328,
96.08078002929688,
98.99960327148438,
101.01525115966797... | [
0.05532049015164375,
0.009497659280896187,
0.008147281594574451,
0.013773856684565544,
0.019355420023202896,
0.16825711727142334,
0.009362621232867241,
0.02133597433567047,
0.03934101387858391,
0.01768995262682438,
0.12139899283647537,
0.04649801924824715,
0.010397911071777344,
0.017104789... | 5 | 49 | true | [C-]#[N+]C1=C2c3c([nH]c4ccccc34)C(C)(C)C2CC(Cl)C1(C)C=C | [M+H]+ | Hapalindole alkaloids |
355.211517 | 1 | [
39.02293014526367,
41.00218963623047,
43.01784133911133,
45.03348922729492,
53.03858184814453,
57.03348922729492,
59.04914093017578,
61.028411865234375,
67.01783752441406,
69.03349304199219,
71.04914093017578,
73.02841186523438,
73.06478881835938,
75.04405975341797,
75.08043670654297,
... | [
0.03119903802871704,
0.018968328833580017,
0.5030040144920349,
0.04441678896546364,
0.02459016442298889,
0.09123680740594864,
0.04965239018201828,
0.04815037176012993,
0.04999570921063423,
0.17856836318969727,
0.20946699380874634,
0.15011586248874664,
0.04437387362122536,
0.005965153221040... | 5 | 49 | true | CC(=O)OCC1=CCC(C(C)(O)CC=CC(C)(O)COC(C)=O)CC1 | [M+H]+ | Bisabolane sesquiterpenoids |
401.087799 | -1 | [
41.00328826904297,
43.01893997192383,
45.03459167480469,
55.01893997192383,
57.03459167480469,
59.013851165771484,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.04515075683594,
87.00877380371094,
89.02442169189453,
91.04006958007812,
117.01933288574219,
119.03498077392578,
... | [
0.008200508542358875,
0.03542003408074379,
0.003927004057914019,
0.02687302604317665,
0.011781011708080769,
0.03449603542685509,
0.004119504243135452,
0.003041503019630909,
0.025795025750994682,
0.0005775005556643009,
0.004312004428356886,
0.011896511539816856,
0.0035420034546405077,
0.000... | 5 | 49 | true | COc1cc(O)cc2c1C(=O)c1c(cc(C)c(C(=O)OCC(O)CO)c1O)C2=O | [M-H]- | Anthraquinones and anthrones |
805.729065 | -1 | [
44.998199462890625,
47.013851165771484,
59.013851165771484,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.04515075683594,
85.02950286865234,
87.04515075683594,
99.04515075683594,
101.06079864501953,
103.07644653320312,
113.06079864501953,
115.07644653320312,
117.09210205078... | [
0.023332087323069572,
0.0019512600265443325,
0.14364595711231232,
0.007638975512236357,
0.016191305592656136,
0.051313985139131546,
0.005521650891751051,
0.0028230994939804077,
0.005397102329879999,
0.004317681770771742,
0.00714078126475215,
0.002490970306098461,
0.0035288746003061533,
0.0... | 5 | 49 | true | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C | [M-H]- | Triacylglycerols |
191.144135 | -1 | [
39.02402114868164,
41.00328826904297,
43.01893997192383,
49.00836944580078,
51.02402114868164,
53.00328826904297,
53.039669036865234,
55.01893997192383,
57.03459167480469,
57.07096862792969,
63.02402114868164,
65.00328826904297,
65.0396728515625,
67.0189437866211,
77.0396728515625,
79.... | [
0.01040672603994608,
0.028629856184124947,
0.2354464828968048,
0.011997273191809654,
0.005407861899584532,
0.024221768602728844,
0.027539195492863655,
0.048625312745571136,
0.051806408911943436,
0.006407634820789099,
0.0280845258384943,
0.02731197513639927,
0.017905021086335182,
0.03876391... | 5 | 49 | true | CC(C)(C)c1ccc(CCCO)cc1 | [M-H]- | null |
709.634094 | 1 | [
39.02293014526367,
43.01784133911133,
43.054229736328125,
45.03348922729492,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
59.08552932739258,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.02841186523438,
... | [
0.006391970440745354,
0.03180137276649475,
0.29059693217277527,
0.012572635896503925,
0.5108293890953064,
0.08890649676322937,
1,
0.05192815512418747,
0.0562070794403553,
0.0369783416390419,
0.024669835343956947,
0.2834125757217407,
0.08420496433973312,
0.6525092720985413,
0.021288959309... | 5 | 49 | true | CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)CC | [M+H]+ | Triacylglycerols |
1,051.618652 | 1 | [
41.03858184814453,
43.02907180786133,
43.054229736328125,
44.04948043823242,
45.069881439208984,
46.065128326416016,
53.03858184814453,
55.054229736328125,
57.04471969604492,
57.069881439208984,
58.065128326416016,
59.08552932739258,
60.05561828613281,
60.080780029296875,
67.054229736328... | [
0.00944584421813488,
0.0933879092335701,
0.041750628501176834,
0.041876573115587234,
0.0003148614487145096,
0.00459697749465704,
0.06523929536342621,
0.026574308052659035,
0.03400503844022751,
0.09118387848138809,
0.016372796148061752,
0.0646725445985794,
0.42732998728752136,
0.00176322413... | 5 | 49 | true | C=C1C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)OC)CCC(=O)N1C | [M+H]+ | Cyclic peptides |
929.759277 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.08553314208984,
73.10118103027344,
79.05422973632812,
81.06987762451172,
83.08553314208984,
85.10118103027344,
87.11682891845703,
91.05422973632812,... | [
0.16119499504566193,
0.015354963019490242,
0.5323482155799866,
0.8826212882995605,
0.07304850965738297,
0.2010921984910965,
0.09778349101543427,
0.7173144817352295,
0.07144233584403992,
0.10568583011627197,
0.6953421235084534,
0.07311275601387024,
0.23674911260604858,
0.03996145352721214,
... | 5 | 49 | true | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC | [M+H]+ | Triacylglycerols |
403.140076 | 1 | [
43.02907180786133,
44.01308822631836,
69.00833892822266,
71.02398681640625,
79.05422973632812,
81.06987762451172,
83.08553314208984,
93.03349304199219,
94.06513214111328,
96.08078002929688,
104.04947662353516,
105.03349304199219,
106.06513214111328,
107.04914093017578,
119.06037139892578... | [
0.007363051641732454,
0.007363051641732454,
0.01925038732588291,
0.005766245070844889,
0.4444444477558136,
0.021113328635692596,
0.011754268780350685,
0.011088932864367962,
0.06684409081935883,
0.011133288964629173,
0.40927034616470337,
0.03663783520460129,
0.05278332158923149,
0.029274784... | 5 | 49 | true | CC1C(=O)N2c3ccccc3C3(O)CC(n4cnc5ccccc5c4=O)C(=O)N1C23 | [M+H]+ | Quinazoline alkaloids |
945.826965 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
69.06987762451172,
71.08553314208984,
73.10118103027344,
79.05422973632812,
81.06987762451172,
83.04914093017578,
83.08553314208984,
85.10118103027344,
87.11682891845703,
91.05422973632812,... | [
0.14848549664020538,
0.015321612358093262,
0.4688272178173065,
0.7483583688735962,
0.07328955829143524,
0.09397726505994797,
0.8767210245132446,
0.07145378738641739,
0.026901081204414368,
0.6557226777076721,
0.022170444950461388,
0.09750758856534958,
0.22749418020248413,
0.0400338917970657... | 5 | 49 | true | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC | [M+H]+ | Triacylglycerols |
707.076172 | -1 | [
39.02402114868164,
41.00328826904297,
41.039669036865234,
43.01893997192383,
53.00328826904297,
55.01893997192383,
57.03459167480469,
59.013851165771484,
59.05023956298828,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.04515075683594,
83.01384735107422,
85.02950286865234,
... | [
0.00846666656434536,
0.2745000123977661,
0.005933333188295364,
0.025433333590626717,
0.011133333668112755,
0.021700000390410423,
0.007366666570305824,
1,
0.002400000113993883,
0.0007999999797903001,
0.002133333357051015,
0.002166666556149721,
0.00006666666740784422,
0.005566666834056377,
... | 5 | 49 | true | C=C1C(Cl)C2OC(=O)C(C)C23OC1C(I)C(OC(C)=O)C1(C)C(OC(C)=O)C(OC(C)=O)CC(=C)C1C3OC(C)=O | [M-H]- | Briarane diterpenoids |
357.109314 | 1 | [
101.0011978149414,
102.82469940185547,
104.51519775390625,
104.77469635009766,
107.08170318603516,
108.11139678955078,
108.42040252685547,
114.09140014648438,
114.73590087890625,
121.0553970336914,
123.1144027709961,
124.31770324707031,
135.085205078125,
135.13400268554688,
149.031494140... | [
0.13913914561271667,
0.08997997641563416,
0.05920920893549919,
0.056496500968933105,
0.0831831768155098,
0.0686686709523201,
0.0648047998547554,
0.1532832831144333,
0.056046050041913986,
0.13470469415187836,
0.14447447657585144,
0.09556557238101959,
0.20739740133285522,
0.09788788855075836... | 14 | 25 | false | COc1c(-c2ccccc2)oc2c3c(ccc2c1=O)OC(C)(C)C=C3 | [M+Na]+ | Flavonols |
187.132874 | 1 | [
29.0385799407959,
39.02293014526367,
41.00218963623047,
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
45.069881439208984,
47.04914093017578,
55.01784133911133,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
59.08552932739258,
... | [
0.005254919640719891,
0.1077444851398468,
0.0003354203945491463,
0.16532498598098755,
0.019901610910892487,
0.16469141840934753,
0.016211986541748047,
0.013193202205002308,
0.006074836011976004,
0.006596601102501154,
1,
0.02970333956182003,
0.28920692205429077,
0.042747464030981064,
0.00... | 5 | 49 | true | C=CC(O)(CO)CC(O)C=C(C)C | [M+H]+ | Acyclic monoterpenoids |
353.138336 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
61.064788818359375,
65.00218963623047,
67.01783752441406,
67.05422973632812,
69.06987762451172,
73.06478881835938,
75.08043670654297,
85.06478881835938,... | [
0.0126832015812397,
0.028241261839866638,
0.03652762249112129,
0.029368657618761063,
0.006144306622445583,
0.02564825303852558,
0.0035512964241206646,
0.010090191848576069,
0.029650507494807243,
0.017812851816415787,
0.01059751957654953,
0.047688838094472885,
0.0005073280772194266,
0.00062... | 5 | 49 | true | COc1c(C)ccc2cc3c(O)c4c(c(O)c3c(O)c12)=CCC(C)(O)C=4 | [M+H]+ | Anthraquinones and anthrones |
876.320129 | 1 | [
67.05400085449219,
69.03399658203125,
79.05400085449219,
81.03399658203125,
81.06999969482422,
83.04900360107422,
91.05400085449219,
93.06999969482422,
95.04900360107422,
95.08599853515625,
105.03399658203125,
105.04499816894531,
105.06999969482422,
106.03700256347656,
107.04900360107422... | [
0.013000000268220901,
0.014000000432133675,
0.017000000923871994,
0.009999999776482582,
0.020999999716877937,
0.009999999776482582,
0.020999999716877937,
0.04100000113248825,
0.05900000035762787,
0.029999999329447746,
0.5509999990463257,
0.01600000075995922,
0.0689999982714653,
0.034000001... | 29 | 9 | false | CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C | [M+Na]+ | Taxane diterpenoids |
171.065186 | 1 | [
27.022930145263672,
29.0385799407959,
39.02293014526367,
41.00218963623047,
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
47.04914093017578,
49.00727844238281,
51.02293014526367,
53.00218963623047,
53.03858184814453,
55.01784133911133,
55.054229736328125,
... | [
0.01952226459980011,
0.019699202850461006,
0.012739605270326138,
0.13187849521636963,
0.017516955733299255,
0.2539074122905731,
0.0020053081680089235,
0.8898259997367859,
0.012031849473714828,
0.005897965282201767,
0.2034797966480255,
0.0378059558570385,
0.6155116558074951,
0.0491300486028... | 5 | 49 | true | CC(O)c1coc(CO)cc1=O | [M+H]+ | 2-pyrone derivatives |
145.065887 | -1 | [
25.00836944580078,
41.00328826904297,
49.00836944580078,
53.00328826904297,
63.02402114868164,
65.0396728515625,
67.0553207397461,
73.00836944580078,
75.02401733398438,
77.0396728515625,
87.02401733398438,
89.0396728515625,
91.0189437866211,
91.0553207397461,
93.07096862792969,
97.0083... | [
0.002933333395048976,
0.02006666734814644,
0.0052999998442828655,
0.0018666667165234685,
0.026066666468977928,
0.028066666796803474,
0.0031666667200624943,
0.002266666619107127,
0.002966666594147682,
0.005333333276212215,
0.00566666666418314,
0.014666666276752949,
0.002400000113993883,
0.2... | 5 | 49 | true | Cc1ccccc1C=CC=O | [M-H]- | null |
375.180206 | 1 | [
41.00218963623047,
41.03858184814453,
43.054229736328125,
45.03348922729492,
45.069881439208984,
55.054229736328125,
57.03348922729492,
59.012760162353516,
69.03349304199219,
71.04914093017578,
73.02841186523438,
73.06478881835938,
75.04405975341797,
77.05970764160156,
81.03349304199219,... | [
0.04562840238213539,
0.23896999657154083,
0.10283897817134857,
0.006841566413640976,
0.002693530172109604,
0.07514949142932892,
0.023325970396399498,
0.031568173319101334,
0.03313042223453522,
0.004255777690559626,
0.00048483541468158364,
0.0015622475184500217,
0.0006464472389779985,
0.025... | 5 | 49 | true | COC(=O)C1C(C)CC2C3=CC4C(=O)CC(CC(O)CC3C=CC21)OC4=O | [M+H]+ | null |
991.868835 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.08553314208984,
73.10118103027344,
77.03858184814453,
79.05422973632812,
81.06987762451172,
83.08553314208984,
85.10118103027344,
87.11682891845703,... | [
0.1570737659931183,
0.015054413117468357,
0.6298065185546875,
0.8035066723823547,
0.07315598428249359,
0.3018137812614441,
0.09401451051235199,
0.6573760509490967,
0.07345828413963318,
0.0584038682281971,
0.02581620402634144,
0.9310157299041748,
0.069951631128788,
0.14788392186164856,
0.... | 5 | 49 | true | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC | [M+H]+ | Triacylglycerols |
740.387634 | -1 | [
30.03491973876953,
41.00328826904297,
41.998538970947266,
44.014190673828125,
44.998199462890625,
46.02983856201172,
56.998199462890625,
59.013851165771484,
60.04549026489258,
61.02949905395508,
70.02983856201172,
72.04548645019531,
74.02474975585938,
74.06114196777344,
84.04548645019531... | [
0.030516088008880615,
0.04321078211069107,
0.37805771827697754,
0.06405936926603317,
0.0416971817612648,
0.015575411729514599,
0.02382696233689785,
0.11415458470582962,
0.05610077455639839,
0.02783067151904106,
0.05912797152996063,
0.497241348028183,
0.013329427689313889,
0.097895607352256... | 5 | 49 | true | CCCCCCCC(NC)C(O)C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)N(C)C(Cc1ccc(O)cc1)C(=O)O | [M-H]- | Linear peptides |
413.130066 | -1 | [
29.0032901763916,
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
47.013851165771484,
55.01893997192383,
56.998199462890625,
57.03459167480469,
59.013851165771484,
61.02949905395508,
71.01384735107422,
72.99311828613281,
73.02950286865234,
75.00877380371094,
... | [
0.007086686324328184,
0.4481986165046692,
0.24807973206043243,
0.3229700028896332,
0.0035204829182475805,
0.014767739921808243,
0.0964246541261673,
0.07237564027309418,
0.20839428901672363,
1,
0.034016095101833344,
0.03108997829258442,
0.03863386809825897,
0.06318581104278564,
0.23422640... | 5 | 49 | true | OCC1OC(OC2C(O)COC(OC3COC(O)C(O)C3O)C2O)C(O)C1O | [M-H]- | Disaccharides |
802.633118 | -1 | [
41.00328826904297,
44.998199462890625,
59.013851165771484,
61.02949905395508,
71.01384735107422,
73.02950286865234,
78.95905303955078,
80.97470092773438,
99.04515075683594,
101.06079864501953,
104.97470092773438,
106.99034881591797,
109.1022720336914,
120.96961975097656,
122.985267639160... | [
0.003940935712307692,
0.012321660295128822,
0.034819915890693665,
0.0034919683821499348,
0.009627856314182281,
0.010775216855108738,
0.12895341217517853,
0.0013469021068885922,
0.0023944927379488945,
0.002993115922436118,
0.005287838168442249,
0.0014466725988313556,
0.0026439190842211246,
... | 5 | 49 | true | CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC | [M-H]- | Glycerophosphocholines |
847.776001 | -1 | [
44.998199462890625,
47.013851165771484,
59.013851165771484,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.04515075683594,
85.02950286865234,
87.04515075683594,
99.04515075683594,
101.06079864501953,
103.07644653320312,
109.1022720336914,
111.117919921875,
113.06079864501953... | [
0.02466311678290367,
0.002245882526040077,
0.1513059437274933,
0.008318083360791206,
0.03435368463397026,
0.03921976312994957,
0.005947429686784744,
0.0030776909552514553,
0.011936449445784092,
0.004907669499516487,
0.014140741899609566,
0.002786557888612151,
0.007028780411928892,
0.004824... | 5 | 49 | true | CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC | [M-H]- | Triacylglycerols |
667.229126 | 1 | [
29.0385799407959,
31.017839431762695,
43.01784133911133,
45.03348922729492,
47.04914093017578,
57.03348922729492,
59.04914093017578,
61.028411865234375,
63.04405975341797,
73.02841186523438,
75.04405975341797,
77.05970764160156,
85.02841186523438,
87.04405975341797,
89.02332305908203,
... | [
0.030031273141503334,
0.03398638591170311,
0.3421633541584015,
0.22314201295375824,
0.010209713131189346,
0.31700700521469116,
0.18809786438941956,
0.06880059093236923,
0.0010577631182968616,
0.43078550696372986,
0.11607799679040909,
0.007450331002473831,
0.24641279876232147,
0.21674944460... | 5 | 49 | true | OCC1OC(OCC2OC(OC3(COC4OC(CO)C(O)C(O)C4O)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O | [M+H]+ | Polysaccharides |
371.016388 | 1 | [
53.00299835205078,
53.03900146484375,
55.01900100708008,
55.05500030517578,
55.05699920654297,
56.04999923706055,
56.05799865722656,
56.965999603271484,
57.034000396728516,
57.07099914550781,
58.066001892089844,
58.07400131225586,
59.04999923706055,
60.04499816894531,
60.053001403808594,... | [
0.028999999165534973,
0.07199999690055847,
0.11800000071525574,
0.6439999938011169,
0.009999999776482582,
0.21899999678134918,
0.020999999716877937,
0.03400000184774399,
0.06599999964237213,
0.5419999957084656,
0.1850000023841858,
0.01899999938905239,
0.7369999885559082,
0.0379999987781047... | 56 | 9 | false | COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1 | [M+K]+ | Benzophenones |
365.139435 | -1 | [
41.00328826904297,
41.039669036865234,
43.055320739746094,
44.998199462890625,
49.00836944580078,
55.01893997192383,
65.0396728515625,
67.0189437866211,
67.0553207397461,
71.01384735107422,
71.05023956298828,
77.00328826904297,
77.0396728515625,
79.0553207397461,
81.03459167480469,
81.... | [
0.013511499390006065,
0.001092841848731041,
0.0018379613757133484,
0.02483731508255005,
0.013213451951742172,
0.0003477224090602249,
0.015647508203983307,
0.0016392627730965614,
0.02111171744763851,
0.005662907846271992,
0.008096965029835701,
0.008444687351584435,
0.7852069139480591,
0.000... | 5 | 49 | true | C=CCC1(CC=C(C)COC(=O)c2ccccc2)C=C2OCOC2=CC1=O | [M-H]- | null |
273.25769 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
45.069881439208984,
51.02293014526367,
55.054229736328125,
57.069881439208984,
59.08552932739258,
65.03858184814453,
67.05422973632812,
69.06987762451172,
71.08553314208984,
73.10118103027344,
77.03858184814453,
79.05422973632812,... | [
0.409381240606308,
0.200948104262352,
0.0283932127058506,
0.0010479041375219822,
0.0010479041375219822,
0.2937125861644745,
0.029890218749642372,
0.051796406507492065,
0.023253493010997772,
0.06981037557125092,
0.01287425123155117,
0.08278442919254303,
0.005339321214705706,
0.0111776450648... | 5 | 49 | true | CC1=CC2C(=C(C)CCC3(C)C(C(C)C)CCC23)CC1 | [M+H]+ | null |
509.260345 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
53.00328826904297,
55.01893997192383,
56.998199462890625,
57.03459167480469,
59.013851165771484,
61.02949905395508,
67.0553207397461,
68.99819946289062,
71.01384735107422,
72.99311828613281,
73.02950286865234,
... | [
0.7223441004753113,
0.2297607809305191,
0.11715240776538849,
0.009296980686485767,
0.019116263836622238,
0.2303353250026703,
0.1279640644788742,
0.04747727885842323,
0.865454912185669,
0.056774262338876724,
0.027473101392388344,
0.001305755809880793,
0.14896062016487122,
0.0505588650703430... | 5 | 49 | true | CCCCCCCCCCC(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | [M-H]- | null |
824.958374 | 1 | [
106.94908905029297,
134.94400024414062,
171.05528259277344,
173.07093811035156,
184.050537109375,
186.06619262695312,
188.0818328857422,
196.050537109375,
198.06619262695312,
200.0818328857422,
206.03489685058594,
208.050537109375,
210.06619262695312,
212.0818328857422,
214.9160766601562... | [
0.003440420376136899,
0.0016272257780656219,
0.007020317018032074,
0.002743037883192301,
0.052024733275175095,
0.07773490250110626,
0.03417174145579338,
0.02822074480354786,
0.009298433549702168,
0.010553721338510513,
0.016690688207745552,
0.024873308837413788,
0.009158956818282604,
0.0178... | 5 | 49 | true | O=C1C=C(SSC2=CC(=O)C(Br)=CC23CC=Nc2c(O)c4c5c(c23)=NCCC=5C=N4)C2(C=C1Br)CC=Nc1c(O)c3c4c(c12)=NCCC=4C=N3 | [M+H]+ | Pyrroloquinoline alkaloids |
219.175446 | -1 | [
41.00328826904297,
43.01893997192383,
51.02402114868164,
53.039669036865234,
55.055320739746094,
57.03459167480469,
57.07096862792969,
65.0396728515625,
67.0553207397461,
69.07096862792969,
71.08661651611328,
79.0553207397461,
81.07096862792969,
83.05023956298828,
83.08661651611328,
85... | [
0.013705103658139706,
0.007088846992701292,
0.039624836295843124,
0.0087610874325037,
0.005343900062143803,
0.006470844615250826,
0.001054238760843873,
0.04431438073515892,
0.006034607999026775,
0.017885705456137657,
0.0054166060872375965,
0.0024720081128180027,
0.00618002051487565,
0.0243... | 5 | 49 | true | C=CC1(C)C(O)CC(=C(C)C)CC1C(=C)C | [M-H]- | Elemane sesquiterpenoids |
332.090393 | -1 | [
50.00360107421875,
65.00330352783203,
66.9990005493164,
68.99579620361328,
70.993896484375,
73.0083999633789,
74.00370025634766,
75.02410125732422,
85.00830078125,
90.9989013671875,
94.993896484375,
96.00050354003906,
97.00830078125,
98.00360107421875,
99.02400207519531,
101.0395965576... | [
0.1721721738576889,
0.004004003945738077,
0.028028028085827827,
0.043043043464422226,
0.012012012302875519,
0.060060061514377594,
0.015015015378594398,
0.005005004815757275,
0.006006006151437759,
0.0030030030757188797,
0.004004003945738077,
0.029029028490185738,
1,
0.011011010967195034,
... | 78 | 22 | false | CNc1oc(-c2ccccc2)c(O)c1-c1cccc(C(F)(F)F)c1 | [M-H]- | null |
440.244232 | -1 | [
39.02402114868164,
41.00328826904297,
41.039669036865234,
41.998538970947266,
43.01893997192383,
43.055320739746094,
44.014190673828125,
44.998199462890625,
55.01893997192383,
56.998199462890625,
58.02983856201172,
59.013851165771484,
61.02949905395508,
65.0396728515625,
65.9985427856445... | [
0.05675873905420303,
0.27064287662506104,
0.014470789581537247,
0.16695185005664825,
0.00821315124630928,
0.004693229217082262,
0.039452455937862396,
0.012368613854050636,
0.18103154003620148,
0.0038132485933601856,
0.0013688585022464395,
0.05279882624745369,
0.014959667809307575,
0.007870... | 5 | 49 | true | CCC=CC=C(C)CC(C)C=C(C)C=CCC(C)C(=O)C(=O)C1C(=N)OC2CC(=O)OC21 | [M-H]- | Open-chain polyketides |
553.237122 | -1 | [
50.062408447265625,
50.3447265625,
50.876461029052734,
50.968204498291016,
50.996299743652344,
51.397361755371094,
51.61641311645508,
51.677406311035156,
51.84067153930664,
52.022911071777344,
52.254234313964844,
52.44709014892578,
53.02009201049805,
53.07883071899414,
53.391841888427734... | [
0.0006559999892488122,
0.0005174499819986522,
0.00033573000109754503,
0.0007297000265680254,
0.0005932300118729472,
0.0006713899783790112,
0.00037026999052613974,
0.0005744799855165184,
0.0007650399929843843,
0.0005532099748961627,
0.0008358500199392438,
0.0010161399841308594,
0.000610649993... | 56 | 9 | false | CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO | [M-H]- | null |
459.252991 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
61.064788818359375,
67.05422973632812,
69.06987762451172,
71.08553314208984,
73.10118103027344,
79.05422973632812,
95.04914093017578,
107.04914093017578... | [
0.19847367703914642,
0.2406512349843979,
0.12485373020172119,
0.11920630931854248,
0.02528618648648262,
0.007479012943804264,
0.0028491478879004717,
0.02289493754506111,
0.03357924148440361,
0.06456372141838074,
0.005189519375562668,
0.0015263292007148266,
0.05988297984004021,
0.0461460202... | 5 | 49 | true | CC(C)=CCC1(CC=C(C)C)C2=C(C=CC(C)(C)O2)C(=O)c2c1cc1cc(C)cc(O)c1c2O | [M+H]+ | Polyprenylated cyclic polyketides (Hop meroterpenoids) |
809.280029 | 1 | [
147.4239959716797,
337.57000732421875,
391.0719909667969,
421.093994140625,
427.0849914550781,
428.0880126953125,
429.0889892578125,
439.1050109863281,
453.09100341796875,
517.1690063476562,
663.2789916992188,
763.2899780273438,
764.2940063476562,
861.3980102539062,
862.4019775390625
] | [
0.004999999888241291,
0.004999999888241291,
0.05900000035762787,
0.0949999988079071,
1,
0.11999999731779099,
0.039000000804662704,
0.012000000104308128,
0.06800000369548798,
0.17299999296665192,
0.024000000208616257,
0.12399999797344208,
0.032999999821186066,
0.01899999938905239,
0.04899... | 14 | 37 | false | CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc12 | [M+H]+ | Flavonols |
339.107452 | 1 | [
29.0385799407959,
41.00218963623047,
43.01784133911133,
45.03348922729492,
47.04914093017578,
55.01784133911133,
56.997108459472656,
57.03348922729492,
59.04914093017578,
69.03349304199219,
71.01275634765625,
71.04914093017578,
73.02841186523438,
83.04914093017578,
85.02841186523438,
8... | [
0.00807330384850502,
0.002030708361417055,
0.00663694879040122,
0.2609212398529053,
0.005101535469293594,
0.012382367625832558,
0.011639425531029701,
0.027290737256407738,
0.020158493891358376,
0.006042595487087965,
0.026250619441270828,
0.01386825181543827,
0.00242694397456944,
0.06260524... | 5 | 49 | true | COC1=C(C(C)O)C(=O)c2c(OC)c(OC)c(OC)c(O)c2C1=O | [M+H]+ | Naphthoquinones |
193.071762 | -1 | [
41.00328826904297,
43.01893997192383,
45.03459167480469,
55.01893997192383,
56.998199462890625,
57.03459167480469,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
73.02950286865234,
75.04515075683594,
83.01384735107422,
84.99311828613281,
85.02950286865234,
... | [
0.051233332604169846,
0.03683333471417427,
0.008433333598077297,
0.029766665771603584,
0.07023333013057709,
0.05603333190083504,
1,
0.012033333070576191,
0.00573333352804184,
0.14569999277591705,
0.08106666803359985,
0.022833332419395447,
0.0033333334140479565,
0.0018333332845941186,
0.0... | 5 | 49 | true | CC(=O)C(O)C(O)C(O)C(O)CO | [M-H]- | Monosaccharides |
318.169983 | 1 | [
57.03348922729492,
59.04914093017578,
61.064788818359375,
71.04914093017578,
73.02841186523438,
73.06478881835938,
75.04405975341797,
77.05970764160156,
85.02841186523438,
87.04405975341797,
89.05970764160156,
91.07536315917969,
132.0443878173828,
134.06004333496094,
151.0753631591797,
... | [
0.0220012366771698,
0.012159934267401695,
0.0007213520002551377,
0.016436520963907242,
0.007471146062016487,
0.006440643221139908,
0.007522671017795801,
0.0008244023192673922,
0.00015457543486263603,
0.0008759274496696889,
0.0011335532180964947,
0.0004122011596336961,
0.005049464292824268,
... | 5 | 49 | true | COc1cc2c(cc1OC)C1C(O)C(OC)C=C3CCN(C2)C31 | [M+H]+ | Amarylidaceae alkaloids |
437.145325 | -1 | [
41.00328826904297,
43.01893997192383,
55.01893997192383,
59.013851165771484,
61.02949905395508,
65.0396728515625,
67.0189437866211,
71.01384735107422,
73.02950286865234,
75.00877380371094,
75.04515075683594,
83.01384735107422,
83.05023956298828,
85.02950286865234,
87.00877380371094,
87... | [
0.16610492765903473,
0.20670053362846375,
0.10729915648698807,
0.17405302822589874,
0.058353036642074585,
0.03702399507164955,
0.02791890874505043,
0.35987725853919983,
0.39418482780456543,
0.027365561574697495,
0.002666130196303129,
0.010916042141616344,
0.0021127823274582624,
0.175310626... | 5 | 49 | true | COC1C(CO)OC(Oc2c(O)cc3c(c2O)COC(C=CC=CCO)=C3)C(O)C1O | [M-H]- | Azaphilones |
1,362.592041 | 1 | [
41.03858184814453,
43.054229736328125,
55.01784133911133,
57.03348922729492,
58.065128326416016,
60.04439163208008,
60.05561828613281,
68.01309204101562,
70.02873992919922,
72.04438781738281,
74.06004333496094,
83.01275634765625,
84.04438781738281,
86.02365112304688,
86.06004333496094,
... | [
0.07146966457366943,
0.027924060821533203,
0.07492145150899887,
0.03770412132143974,
0.006859317421913147,
0.19378678500652313,
0.18409523367881775,
0.07067310065031052,
0.03996105492115021,
0.07054033875465393,
0.09766783565282822,
0.02292339690029621,
0.05646767094731331,
0.0026109660975... | 5 | 49 | true | CC(O)C1NC(=O)C(CCCN(O)C=O)NC(=O)C(NC(=O)C(CCCN(O)C=O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCN=C3C(NC(=O)CCC(=O)C(=O)O)=Cc4cc(O)c(O)cc4N32)CCCCNC(=O)C(C(C)O)NC1=O | [M+H]+ | Cyclic peptides |
411.216614 | 1 | [
29.0385799407959,
39.02293014526367,
41.00218963623047,
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
55.054229736328125,
57.069881439208984,
59.08552932739258,
61.028411865234375,
65.03858184814453,
67.05422973632812,
69.03349304199219,
69.06987762451172,
... | [
0.005687830504029989,
0.034391533583402634,
0.10099206119775772,
0.9123015999794006,
0.4207671880722046,
0.9238095283508301,
0.023148147389292717,
0.3135581910610199,
0.1874338686466217,
0.004828042350709438,
0.004629629664123058,
0.015542328357696533,
0.3222222328186035,
0.096891537308692... | 5 | 49 | true | CC(C)=CCc1c(OC(=O)CC(C)C)cc(CCc2ccccc2)c(C(=O)O)c1O | [M+H]+ | null |
311.22168 | 1 | [
53.039024353027344,
55.018226623535156,
55.05460739135742,
56.05796432495117,
57.03385543823242,
57.07024383544922,
58.065452575683594,
59.049476623535156,
60.04469680786133,
61.010963439941406,
67.05443572998047,
68.05776977539062,
69.03368377685547,
69.07005310058594,
70.06529998779297... | [
0.02734800986945629,
0.1483798325061798,
0.3452664911746979,
0.022440360859036446,
0.22335322201251984,
0.2251013070344925,
0.018547510728240013,
0.2337087243795395,
0.019926220178604126,
0.06959681212902069,
0.5157960653305054,
0.044031381607055664,
0.20853300392627716,
0.5887879729270935... | 29 | 9 | false | CC(=O)C=CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C | [M+H]+ | Labdane diterpenoids |
399.192535 | -1 | [
132.0334930419922,
157.04957580566406,
158.06021118164062,
170.05841064453125,
172.07980346679688,
182.05877685546875,
183.0511474609375,
183.06903076171875,
184.06985473632812,
185.0718231201172,
186.07626342773438,
198.0734100341797,
199.08441162109375,
201.44024658203125,
209.07070922... | [
0.007007007021456957,
0.007007007021456957,
0.008008007891476154,
0.008008007891476154,
0.007007007021456957,
0.009009009227156639,
0.007007007021456957,
0.007007007021456957,
0.03303303197026253,
0.14314314723014832,
0.03403403237462044,
0.007007007021456957,
0.07007007300853729,
0.006006... | 4 | 25 | false | COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2C(=O)O)CN1CC3 | [M-H]- | Yohimbine-like alkaloids |
535.415649 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
49.00836944580078,
51.02402114868164,
53.00328826904297,
53.039669036865234,
55.01893997192383,
57.03459167480469,
59.013851165771484,
63.02402114868164,
65.00328826904297,
65.0396728515625,
67.0189437866211,
... | [
0.17997458577156067,
0.04178233817219734,
0.021079376339912415,
0.029642874374985695,
0.012657037004828453,
0.029972238466143608,
0.05251023545861244,
0.005646261852234602,
0.07697736471891403,
0.07137815654277802,
0.06229708716273308,
0.07189573347568512,
0.02376135066151619,
0.0760833770... | 5 | 49 | true | CC=CCCC(=O)OC1=CC2CCC3(C)C(=CCC4C5(C)CC(O)CC(C)(C)C5CCC43C)C2CC1CCC | [M-H]- | Hopane and Moretane triterpenoids |
313.108154 | -1 | [
41.00328826904297,
43.01893997192383,
55.01893997192383,
65.00328826904297,
65.0396728515625,
67.0189437866211,
77.0396728515625,
91.0189437866211,
93.03459167480469,
95.05023956298828,
97.02950286865234,
97.06588745117188,
99.04515075683594,
99.08154296875,
105.03459167480469,
107.050... | [
0.017032116651535034,
0.01763148605823517,
0.004445332568138838,
0.04530243203043938,
0.0713750571012497,
0.03935867175459862,
0.04430348053574562,
0.031816594302654266,
0.7436691522598267,
0.015383847057819366,
0.01438489556312561,
0.021127816289663315,
0.02812047302722931,
0.040757205337... | 5 | 49 | true | O=C(c1ccc(O)cc1)C1COC(c2ccc(O)cc2)C1CO | [M-H]- | Furanoid lignans |
551.285095 | 1 | [
29.0385799407959,
39.02293014526367,
41.03858184814453,
43.01784133911133,
44.997108459472656,
45.03348922729492,
47.04914093017578,
53.03858184814453,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
59.08552932739258,
65.03858184814453,
67.01783752441406,
... | [
0.0627577155828476,
0.014681227505207062,
0.026417145505547523,
0.11300919950008392,
0.0257374607026577,
0.02723276987671852,
0.030359327793121338,
0.08337487280368805,
0.5817209482192993,
0.022882776334881783,
0.0005437491345219314,
0.00512030441313982,
0.002265621442347765,
0.02850151807... | 5 | 49 | true | CC=C(C)C(=O)OC1CC(O)C2(CO2)C2(COC(C)=O)C(OC(C)=O)CC(C)C(C)(C3CC4CCOC4O3)C12 | [M+H]+ | Colensane and Clerodane diterpenoids |
383.22168 | 1 | [
29.0385799407959,
39.02293014526367,
41.03858184814453,
43.01784133911133,
45.03348922729492,
47.04914093017578,
53.03858184814453,
55.054229736328125,
57.03348922729492,
69.03349304199219,
69.06987762451172,
71.04914093017578,
79.05422973632812,
81.03349304199219,
81.06987762451172,
8... | [
0.025393161922693253,
0.02092050202190876,
0.012744673527777195,
0.0029336796142160892,
0.02534506842494011,
0.0008175828261300921,
0.05472995713353157,
0.0049054971896111965,
0.0068292212672531605,
0.015005050227046013,
0.01149425283074379,
0.0032222382724285126,
0.030154379084706306,
0.0... | 5 | 49 | true | C=C1C(C)CC(OC(=O)C=Cc2ccccc2)C2(C)C1CC=C(CO)C2CO | [M+H]+ | Coloratane sesquiterpenoids |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.