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,
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71.01275634765625,
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87.04405975341797,
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... | [
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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,
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69.03349304199219,
70.06513214111328,
72.04438781738281,
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... | [
0.33768773078918457,
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1,
0.04498777538537979,
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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,
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108.0459976196289,
117.0459976196289,
118.02999877929688,
120.0459976196289,
121.02999877929688,
123.04499816894531,
131.03799438476562,
132.0220031738281... | [
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0.061000000685453415,
0.009999999776482582,
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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,
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83.05023956298828,
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99.00877380371094,
107.01384735107422,
109.02950286865234,
111.04515075683594,
113.06079864501953,
... | [
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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,
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59.04914093017578,
61.028411865234375,
65.03858184814453,
67.05422973632812,
69.03349304199219,
69.06987762451172... | [
0.05065498128533363,
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0.005052085500210524,
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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,
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80.04949951171875,
80.06179809570312,
81.05740356445312,
81.0698013305664,
82.06520080566406,
83.04910... | [
0.022590959444642067,
0.026795199140906334,
0.03067729063332081,
0.798481822013855,
0.024470580741763115,
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0.132033571600914,
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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,
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61.064788818359375,
69.06987762451172,
71.04914093017578,
73.06478881835938,
73.10118103027344,
75.08043670654297... | [
0.11598040908575058,
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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,
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59.013851165771484,
65.00328826904297,
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67.0189437866211,
67.0553207397461,
69.03459167480469,
69.07096862792969,
71.08661651611328,
8... | [
0.006392328999936581,
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0.0017479024827480316,
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1,
0.04379744455218315,
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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,
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73.02841186523438,
75.04405975341797,
77.05970764160156,
85.02841186523438,
87.04405975341797,
... | [
0.03451948240399361,
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0.16877584159374237,
0.21532389521598816,
0.04354090988636017,
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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,
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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,
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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,
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81.06987762451172,
83.01275634765625,
83.04914093017578,
84.00800323486328,
85.02841186523438,
8... | [
0.05348207801580429,
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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,
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67.05500030517578,
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69.07099914550781,
70.06600189208984,
71.05000305175781,
72.08100128173828,
74.06099700927734,
... | [
0.01899999938905239,
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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,
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605.4359741210938,
649.2639770507812,
650.2449951171875,
651.1909790039062,
651.2269897460938,
652.239013671875,... | [
0.07599999755620956,
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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,
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56.998199462890625,
59.013851165771484,
61.02949905395508,
65.0396728515625,
67.0553207397461,
71.01384735107422,
81.03459167480469,
83.01384735107422,
... | [
0.04045415669679642,
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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,
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65.00328826904297,
65.99854278564453,
66.03491973876953,
67.0189437866211,
68.01419067382812,
... | [
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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,
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71.01384735107422,
73.02950286865234,
77.0396728515625,
81.03459167480469,
95.01384735107422,
109... | [
0.007466666866093874,
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0.0270666666328907,
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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,
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92.05056762695312,
162.09243774414062,
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204.10299682617188,
217.09825134277344,
219.11390686035156,
235.1240692138672,
236.10809326171875,
... | [
0.04729999974370003,
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0.004066666588187218,
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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,
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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,
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0.17154158651828766,
0.018751664087176323,
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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,
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81.06987762451172,
84.08078002929688,
86.09642791748047,
89.01679992675781,
91.0324478149414,
93.06987762451172,
94.06513214111328,
... | [
0.06595801562070847,
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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,
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65.00328826904297,
68.99819946289062,
71.01384735107422,
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75.04515075683594,
77.0396728515625,
85.02950286865234,
87.04515075683594,
91.0553207397461,
9... | [
0.01836230605840683,
0.007549983914941549,
0.07233070582151413,
0.11595283448696136,
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0.025772474706172943,
0.0012583306524902582,
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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,
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69.07099914550781,
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71.08599853515625,
73.02899932861328,
73.0479965209961,
73.06600189208984,
79.02200317382812,
7... | [
0.04699999839067459,
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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,
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61.02949905395508,
71.01384735107422,
73.02950286865234,
75.00877380371094,
75.04515075683594,
87.00877380371094,
89.02442169189453,
... | [
0.14381596446037292,
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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,
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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,
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44.997108459472656,
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46.994998931884766,
47.012760162353516,
49.010650634765625,
49.028411865234375,
55.01784133911133,
56.9793510437011... | [
0.018307514488697052,
0.0035206759348511696,
0.02931762859225273,
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0.005377032328397036,
0.11963897198438644,
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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
] | [
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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,
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91.0189437866211,
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107.08661651611328,
115.0553207397461,
121.02950286865234,
131.0866241455078,
133.10226440429688,
14... | [
0.002733849221840501,
0.002313256962224841,
0.002313256962224841,
0.002733849221840501,
0.006813593674451113,
0.002481493866071105,
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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,
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0.0882529690861702,
0.07752761989831924,
0.0018954278202727437,
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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,
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302.0631103515625,
302.07684326171875,
303.0729064941406,
463.1125183105469,
463.13580322265625
] | [
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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,
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65.0396728515625,
67.0189437866211,
67.0553207397461,
69.03459167480469,
69.07096862792969,
71.05023956298828,
71.08661651611328,
... | [
0.00929650105535984,
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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,
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68.99819946289062,
77.00328826904297,
77.0396728515625,
83.01384735107422,
83.05023956298828,
85.02950286865234,
93.03459167480469,
95... | [
0.0003015075344592333,
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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,
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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,
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121.0167007446289,
122.00199890136719,
123.010498046875,
135.03460693359375,
136.03900146484375,
137.027099609375,
18... | [
0.043198518455028534,
1,
0.01921273022890091,
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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,
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68.99819946289062,
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73.02950286865234,
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84.99311828613281,
... | [
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1,
0.0006245705881156027,
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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,
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68.99819946289062,
69.03459167480469,
71.01384735107422,
71.05023956298828,
73.02950286865234,
75.04515075683594,
... | [
0.3732590675354004,
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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,
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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,
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67.05422973632812,
69.06987762451172,
71.08553314208984,
73.10118103027344,
77.03858184814453,... | [
0.022291716188192368,
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0.010103439912199974,
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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,
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59.05023956298828,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.04515075683594,
83.01384735107422,
84.99311828613281,
85.02950286865234,
... | [
0.6432214975357056,
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1,
0.03581954166293144,
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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 |
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