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 |
|---|---|---|---|---|---|---|---|---|---|
807.743591 | 1 | [
39.02293014526367,
41.03858184814453,
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69.06987762451172,
71.04914093017578,
71.08553314208984,
73.10118103027344,
79.05422973632812,... | [
0.006767716258764267,
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1,
0.06885172426700592,
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0.23714973032474518,
0.019799765199422836,
0.5922590494155884,
0.19794172048568726,
0.108674980... | 5 | 49 | true | CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)C | [M+H]+ | Triacylglycerols |
1,005.790588 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
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73.10118103027344,
79.05422973632812,
81.06987762451172,
83.08553314208984,
85.10118103027344,... | [
0.00934985838830471,
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0.0666811615228653,
0.06247735023498535,
0.08451112359762192,
0.19678190350532532,
... | 5 | 49 | true | CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC | [M+H]+ | Triacylglycerols |
227.154282 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
44.04948043823242,
45.069881439208984,
55.054229736328125,
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69.06987762451172,
71.08553314208984,
73.10118103027344,
79.05422973632812,
84.08078002929688,
86.09642791748047,... | [
0.11596819013357162,
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0.0011221154127269983,
0.0046348245814442635,
0.006830268073827028,
0.00... | 5 | 49 | true | CC(C)=CC1NCCc2c[nH]c3cccc1c23 | [M+H]+ | Ergot alkaloids |
255.195465 | 1 | [
43.054229736328125,
45.069881439208984,
179.10665893554688,
181.122314453125,
183.13795471191406,
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205.15869140625,
207.17434692382812,
209.11721801757812,
209.1899871826172,
211.13287353515625... | [
0.01904604770243168,
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0.12627282738685608,
0.44729357957839966,
0.10075442492961884,
0.00004122521204408258,
0.0445232... | 5 | 49 | true | CC(C)C1C=CC(C)(O)CCC=C(CO)CC1O | [M+H]+ | Germacrane sesquiterpenoids |
314.176178 | -1 | [
41.00328826904297,
55.01893997192383,
57.03459167480469,
97.06588745117188,
99.08154296875,
204.10299682617188,
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212.10809326171875,
212.14447021484375,
214.1237335205078,
216.10299682617188,
216.13938903808594,
218.11865234375,
2... | [
0.024299999698996544,
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0.007000000216066837,
0.0019000000320374966,
0.0017999999690800905,
0.003650000086054206,
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0.00419999985024333,
0.0020000000949949026,
0.0008500000112690032,
0.0017999999690800905,
0.005400000140070915,
... | 5 | 49 | true | COc1cc2c3c(c1OC)C1(C=CC(O)CC1)CC3N(C)CC2 | [M-H]- | Isoquinoline alkaloids |
346.237671 | 1 | [
31.054229736328125,
33.03348922729492,
44.04948043823242,
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131.0855255126953,
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137.05970764160156,
139.0753631591797,
145.10118103027344,
146.096435546875,
147.11683654785156,
148.11207580566406,
149.05970764160156,
149.1324768066... | [
0.0066999997943639755,
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0.02953333407640457,
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0.010166666470468044,
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0.0024999999441206455,
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0.0023666666820645332,
0.0049333334900438786,
0.0052999998442828655,
0.013966666534543037,
... | 5 | 49 | true | CN1CC2(C)CCCC34C1C(CC23)C12CCC(CC14)C(O)(CO)C2=O | [M+H]+ | Terpenoid alkaloids |
379.211517 | 1 | [
29.0385799407959,
41.00218963623047,
41.03858184814453,
43.01784133911133,
45.03348922729492,
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59.012760162353516,
59.04914093017578,
61.028411865234375,
61.064788818359375,
65.00218963623047,
... | [
0.005076445173472166,
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0.07262302935123444,
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0.3266841769218445,
0.004061156418174505,
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0.013079311698675156,
0.11239846795797348,
0.042462971061468124,
0.043179646134376526,
0.016364071518182755,
0.0266364067... | 5 | 49 | true | COC(=O)C1CCC2(C)C(CCC(O)C2(C)O)C1(C)CC(=O)c1ccoc1 | [M+H]+ | Labdane diterpenoids |
706.25 | 1 | [
121.02300262451172,
131.00599670410156,
141.06399536132812,
149.0189971923828,
149.052001953125,
153.06700134277344,
163.03199768066406,
169.0590057373047,
169.07000732421875,
181.06100463867188,
181.0709991455078,
197.0570068359375,
207.03599548339844,
209.052001953125,
225.048995971679... | [
0.007000000216066837,
0.01600000075995922,
0.061000000685453415,
0.7919999957084656,
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0.1459999978542328,
0.014999999664723873,
0.30399999022483826,
0.004999999888241291,
0.035999998450... | 61 | 37 | false | CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)C(O)C(O)C1O | [M+H]+ | Isoflavones |
947.900146 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.10118103027344,
75.04405975341797,
79.05422973632812,
81.06987762451172,... | [
0.006276971194893122,
0.06904668360948563,
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0.005541388876736164,
0.4960278570652008,
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0.020204002037644386,
0.3864750862121582,
0.13039426505565643,
0.01324048638343811,
0.104403689503669... | 5 | 49 | true | CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC | [M+H]+ | Triacylglycerols |
765.696655 | 1 | [
29.0385799407959,
41.03858184814453,
43.054229736328125,
45.03348922729492,
45.069881439208984,
55.054229736328125,
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59.08552932739258,
61.028411865234375,
65.03858184814453,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.04914093017578,
71.08553314208984,... | [
0.007684460841119289,
0.11533492058515549,
0.5089425444602966,
0.009724583476781845,
0.013804828748106956,
0.6223053336143494,
0.8003399968147278,
0.07630057632923126,
0.005576334428042173,
0.03815028816461563,
0.14824889600276947,
0.013532811775803566,
0.2820129096508026,
0.01448486931622... | 5 | 49 | true | CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC(C)C | [M+H]+ | Triacylglycerols |
221.189987 | 1 | [
187.14813232421875,
189.1273956298828,
201.1637725830078,
203.14303588867188,
203.17942810058594,
205.15869140625,
217.15869140625,
219.17434692382812,
221.1899871826172
] | [
0.5726649165153503,
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1,
0.1282321959733963,
0.002058047568425536,
0.04786279797554016,
0.8430079221725464
] | 5 | 49 | true | CC1=CCC(C)(C)C=CCC2(C)OC2CC1 | [M+H]+ | Humulane sesquiterpenoids |
383.131256 | 1 | [
54.722999572753906,
55.05500030517578,
55.487998962402344,
56.31999969482422,
57.034000396728516,
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69.03399658203125,
69.07099914550781,
71.05000305175781,
71.08599853515625,
79.02200317382812,
... | [
0.009999999776482582,
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0.03400000184774399,
0.09200000017881393,
0.054999999701976776,
0.029999999329447746,
0.009999... | 36 | 9 | false | COc1cc(C(CO)COC2OC(CO)C(O)C(O)C2O)ccc1O | [M+Na]+ | Phenylethanoids |
349.165649 | -1 | [
41.039669036865234,
43.01893997192383,
44.998199462890625,
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55.01893997192383,
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83.01384735107422,
85.02950286865234,
87.00877380371094,
... | [
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0.6425514221191406,
0.6265382766723633,
0.05556829646229744,
0.009860123507678509,
0.7334709167480... | 5 | 49 | true | C=C1CC(OC(=O)C(C)CO)C2C(C)C(=O)OC2C2C(=C)C(O)CC12 | [M-H]- | Guaiane sesquiterpenoids |
355.116272 | 1 | [
43.01784133911133,
44.02566909790039,
45.03348922729492,
73.02841186523438,
262.06109619140625,
266.0924072265625,
277.0607604980469,
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280.0716552734375,
281.0794982910156,
282.0873107910156,
283.09515380859375,
284.10296630859375,
285.11077880859375,... | [
0.007528824731707573,
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0.0047324039041996,
0.012046119198203087,
0.00520564429461956,
0.011099638417363167,
0.00929... | 5 | 49 | true | O=C1C2=NC(O)CC34C(=O)CC(O)C(C3O)[N+]3CCc5c[n-]c1c5C3=C24 | [M+H]+ | null |
419.154785 | 1 | [
31.017839431762695,
43.01784133911133,
45.03348922729492,
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59.012760162353516,
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75.04405975341797,
77.05970764160156,
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81.03349304199219,
... | [
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0.023207765072584152,
0.05107630044221878,
0.004516624845564365,
0.168989047... | 5 | 49 | true | OCc1ccc(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)cc1 | [M+H]+ | null |
1,265.579712 | 1 | [
43.01784133911133,
45.03348922729492,
47.04914093017578,
57.03348922729492,
59.04914093017578,
61.028411865234375,
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89.02332305908203,
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91.03897094726562,
93.05461883544922,
103.03897094726562,
... | [
0.06906666606664658,
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0.09533333033323288,
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0.09616667032241821,
0.043966665863990784,
0.03476666659116745,
0.14703333377838135,
0.0325333327054... | 5 | 49 | true | CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CC(=O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC4(C)C2(CO)CC3)C(OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O | [M+H]+ | Oleanane triterpenoids |
241.050629 | -1 | [
39.02402114868164,
41.00328826904297,
43.01893997192383,
53.00328826904297,
63.02402114868164,
65.00328826904297,
67.0189437866211,
68.99819946289062,
69.03459167480469,
77.00328826904297,
79.0189437866211,
89.00328826904297,
91.0189437866211,
92.99819946289062,
93.03459167480469,
95.0... | [
0.009115182794630527,
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0.0071356226690113544,
0.07071172446012497,
0.10100358724594116,
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0.024215081706643105,
0.003728938288986683,
0.016665132716298103,
0.029371144250035286,
0.055565785616636276,
0.02... | 5 | 49 | true | Cc1cc2oc3cccc(O)c3c(=O)c2cc1O | [M-H]- | Methyl xanthones |
899.71344 | -1 | [
44.998199462890625,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
73.02950286865234,
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101.06079864501953,
105.07096862792969,
115.07644653320312,
127.0553207397461,
129.0709686279297,
131.0866241455078,... | [
0.041695088148117065,
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0.018673259764909744,
0.011212483048439026,
0.019653819501399994,
0.01377046387642622,
0.018033... | 5 | 49 | true | CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC | [M-H]- | Triacylglycerols |
387.108551 | -1 | [
25.00836944580078,
39.02402114868164,
41.00328826904297,
44.998199462890625,
47.013851165771484,
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65.00328826904297,
67.0189437866211,
69.03459167480469,
71.05023956298828,
79.0189437866211,
8... | [
0.0023431628942489624,
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0.006631592754274607,
0.009593704715371132,
0.3744197487831116,
0.027675848454236984,
0.0192758291... | 5 | 49 | true | O=C1OC2CC1C13CCC4(O)C(=O)OC(c5ccoc5)CC4(COC1=O)C3C2 | [M-H]- | Colensane and Clerodane diterpenoids |
478.207153 | 1 | [
31.017839431762695,
43.01784133911133,
44.04948043823242,
45.03348922729492,
46.065128326416016,
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63.04405975341797,
71.01275634765625,
73.02841186523438,
75.04405975341797,
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... | [
0.014037742279469967,
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0.046652376651763916,
0.00016811667592264712,
0.019963854923844337,
0.01471020933240652,
0.002689866... | 5 | 49 | true | COc1cc2c(cc1O)C(Cc1ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c1)N(C)CC2 | [M+H]+ | Isoquinoline alkaloids |
469.332336 | -1 | [
41.00328826904297,
43.01893997192383,
53.00328826904297,
55.01893997192383,
57.03459167480469,
59.05023956298828,
69.03459167480469,
83.05023956298828,
97.02950286865234,
99.04515075683594,
101.06079864501953,
113.06079864501953,
115.07644653320312,
355.2642517089844,
357.2799072265625,
... | [
0.008066666312515736,
0.0010999999940395355,
0.003100000089034438,
0.008066666312515736,
0.001500000013038516,
0.002733333269134164,
0.002133333357051015,
0.002033333294093609,
0.006266666576266289,
0.0019333333475515246,
0.00573333352804184,
0.004333333112299442,
0.005166666582226753,
0.0... | 5 | 49 | true | CC1CCC23CCC4(C)C5(C)CCC6C(C)(CO)C(=O)CCC6(C)C5CC(=O)C4(OC2)C3C1C | [M-H]- | Ursane and Taraxastane triterpenoids |
307.26001 | 1 | [
195.08799743652344,
195.0919952392578,
235.0540008544922,
235.05999755859375,
257.0830078125
] | [
1,
0.11299999803304672,
0.15800000727176666,
0.7570000290870667,
0.4620000123977661
] | 5 | 31 | false | CCCCCCCCCCCCCCCCCC(=O)O | [M+Na]+ | Unsaturated fatty acids |
373.186768 | -1 | [
50.23606872558594,
50.241111755371094,
50.30461883544922,
50.515411376953125,
51.07735061645508,
51.83604431152344,
51.90165710449219,
52.398216247558594,
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53.48430633544922,
53.79730987548828,
54.313438415527344,
54.6341552734375,
... | [
0.0004568900039885193,
0.0004928400157950819,
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0.000492919993121177,
0.0004936199984513223,
0.000582369975745678,
0.0005946599994786084,
0.0004875299928244... | 56 | 9 | false | CCC=CCC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O | [M-H]- | Jasmonic acids |
1,191.615723 | 1 | [
43.01784133911133,
45.03348922729492,
47.04914093017578,
55.054229736328125,
57.069881439208984,
59.04914093017578,
61.028411865234375,
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71.08553314208984,
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73.10118103027344,
75.04405975341797,
77.05970764160156,
83.08553314208984,
85.02841186523438,
... | [
0.025994418188929558,
0.12990230321884155,
0.017550593242049217,
0.03286810964345932,
0.006978366989642382,
0.03447313234210014,
0.059351012110710144,
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0.0138869509100914,
0.013363572768867016,
0.11835310608148575,
0.000034891836548922583,
0.0330... | 5 | 49 | true | CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OCC(O)C(O)C5OC5OC(C)C(OC6OC(CO)C(O)C(O)C6O)C(O)C5O)C(O)CC34C)C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O | [M+H]+ | Oleanane triterpenoids |
250.180206 | 1 | [
121.0647964477539,
189.12750244140625,
201.12730407714844,
232.1697998046875,
250.1802978515625
] | [
0.011011010967195034,
0.182182177901268,
0.0200200192630291,
0.18818819522857666,
1
] | 24 | 22 | false | CNCC1CCCCC1(O)c1cccc(OC)c1 | [M+H]+ | null |
493.134064 | 1 | [
41.00218963623047,
43.01784133911133,
44.997108459472656,
45.03348922729492,
47.012760162353516,
59.04914093017578,
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68.99710845947266,
71.01275634765625,
73.02841186523438,
75.04405975341797,
77.05970764160156,
84.99201965332031,
87.0076675415039,
89.02332305908203,
... | [
0.04479999840259552,
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0.019200000911951065,
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0.06393333524465561,
0.044466666877269745,
0.0005666666547767818,
0.0017333333380520344,
0.063... | 5 | 49 | true | COc1cc(C=Cc2ccc(OC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)cc2)oc(=O)c1 | [M+H]+ | Kavalactones and derivatives |
591.390259 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
53.00328826904297,
55.01893997192383,
56.998199462890625,
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61.02949905395508,
68.99819946289062,
71.01384735107422,
72.99311828613281,
73.02950286865234,
75.00877380371094,
... | [
0.08065886050462723,
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0.004058901220560074,
0.0034925430081784725,
0.007173872087150812,
0.10760807991027832,
0.034972626715898514,
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0.5404946208000183,
0.022087974473834038,
0.0031149706337600946,
0.00976968090981245,
0.007315461523830891,
0.096752... | 5 | 49 | true | CC(C)C(C)C=CC(C)C1CCC2C1(C)CCC1C23CCC2(CC(OC4OC(CO)C(O)C(O)C4O)CCC12C)OO3 | [M-H]- | Ergostane steroids |
417.202026 | 1 | [
39.02293014526367,
41.03858184814453,
53.03858184814453,
55.054229736328125,
56.04948043823242,
60.04439163208008,
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73.02841186523438,
74.06004333496094,
75.04405975341797,
79.01783752441406,
81.03349304199219,
... | [
0.006693131290376186,
0.03397341072559357,
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0.026772525161504745,
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0.0024002953432500362,
0.010432053357362747,
0.0019848595838993788,
0.030142171308398247,
0.021371861919760704,
0.00... | 5 | 49 | true | CCC1(C(=O)O)CC(C(=O)OC)C2=Nc3cc(OC)ccc3C23CCN(CCO)C13 | [M+H]+ | Aspidosperma type |
256.130005 | 1 | [
179.08299255371094,
196.08799743652344,
207.07699584960938,
209.093994140625,
211.10899353027344,
220.10899353027344,
221.10699462890625,
224.0800018310547,
237.11300659179688,
239.10299682617188,
240.1060028076172,
241.11700439453125,
252.13400268554688,
253.1300048828125,
256.128997802... | [
0.09200000017881393,
0.006000000052154064,
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0.41100001335144043,
0.020999999716877937,
0.007000000216066837,
0.07400000095367432,
0.009999999... | 5 | 37 | false | COc1cc2c(cc1O)-c1ccccc1CN(C)C2 | [M+H]+ | Amarylidaceae alkaloids |
329.101959 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
45.069881439208984,
51.02293014526367,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
67.05422973632812,
69.03349304199219,
71.08553314208984,
81.06987762451172,
83.08553314208984,
85.06478881835938,... | [
0.10420762747526169,
0.11453007906675339,
0.036325205117464066,
0.0013271726202219725,
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0.17135272920131683,
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0.012780181132256985,
0.05406999588012695,
0.002605190733447671,
0.005505308508872986,
0.005... | 5 | 49 | true | CC1(C)CCc2cc3oc4cc(O)cc(O)c4c(=O)c3c(O)c2O1 | [M+H]+ | Methyl xanthones |
735.650818 | -1 | [
41.00328826904297,
44.998199462890625,
47.013851165771484,
59.013851165771484,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.04515075683594,
85.02950286865234,
87.04515075683594,
99.04515075683594,
101.06079864501953,
103.07644653320312,
109.06588745117188,
109.102272033691... | [
0.006001158617436886,
0.01816902495920658,
0.002069365233182907,
0.10797946900129318,
0.007863587699830532,
0.017299892380833626,
0.025991225615143776,
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0.0029384985100477934,
0.013326711021363735,
0.004552603233605623,
0.007325552403926849,
0.0026074000634253025,
0.00... | 5 | 49 | true | CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C | [M-H]- | Triacylglycerols |
308.05069 | 1 | [
53.03860092163086,
77.0386962890625,
89.03890228271484,
95.04920196533203,
105.03359985351562,
105.0447998046875,
111.02660369873047,
113.0154037475586,
117.05709838867188,
125.0155029296875,
134.03640747070312,
140.02630615234375,
141.0102996826172,
152.02630615234375,
169.0052947998047... | [
0.03446628898382187,
0.6556493639945984,
0.013807070441544056,
0.07820838689804077,
0.017423400655388832,
0.2016190141439438,
0.02277901954948902,
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0.028787920251488686,
0.9310185313224792,
0.07271666824817657,
0.1775026172399521,
1,
0.06913366168737411,
0.1962897777557... | 64 | 17 | false | O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1 | [M+H]+ | null |
351.087402 | -1 | [
41.00328826904297,
43.01893997192383,
45.03459167480469,
65.00328826904297,
65.0396728515625,
67.0189437866211,
68.99819946289062,
71.01384735107422,
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81.03459167480469,
83.01384735107422,
92.99819946289062,
93.03459167480469,
103.0553207397461,
109.02950286865234,
121... | [
0.22162066400051117,
0.026227034628391266,
0.011183100752532482,
0.006434720940887928,
0.077083520591259,
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0.0006656607729382813,
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0.06137392297387123,
0.00004437738607521169,
0.017174048349261284,
0.002662643091753125,
0.008... | 5 | 49 | true | C=C(C)C1Cc2c(cc(O)c3c(=O)c(-c4ccc(O)cc4O)coc23)O1 | [M-H]- | Isoflavanones |
366.032104 | -1 | [
56.98040008544922,
57.97560119628906,
58.99599838256836,
65.0145034790039,
65.99849700927734,
67.03019714355469,
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72.00910186767578,
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83.99150085449219,
84.00900268554688,
86.00700378417969,
86.99089813232422,
89.0145034790039,
90.0... | [
0.5377042293548584,
0.8971232175827026,
0.02823909930884838,
0.1895626038312912,
0.22028319537639618,
0.10796214640140533,
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0.09903083741664886,
0.13051177561283112,
0.0292962696403265,
0.09106816351413727,
0.022786570712924004... | 59 | 22 | false | NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1 | [M-H]- | Cephalosporins |
427.393433 | 1 | [
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
45.069881439208984,
53.03858184814453,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
65.03858184814453,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.04914093017578,... | [
0.22296768426895142,
0.033657610416412354,
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0.0016213798662647605,
0.05669238418340683,
0.10130828619003296,
0.006094151642173529,
0.61321705... | 5 | 49 | true | CC1C(=O)CCC2(C)C3CCC4(C)C5CC(C)(C)CCC5(C)CCC4(C)C3CCC12C | [M+H]+ | Friedelane triterpenoids |
517.388733 | 1 | [
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
45.069881439208984,
55.01784133911133,
57.03348922729492,
59.012760162353516,
59.04914093017578,
61.028411865234375,
65.03858184814453,
69.03349304199219,
69.06987762451172,
71.04914093017578,
73.06478881835938,... | [
0.2921445965766907,
0.13242729008197784,
0.21359065175056458,
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0.0009241641964763403,
0.024571893736720085,
0.020712150260806084,
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0.026474585756659508,
0.011089970357716084,
0.015765152871608734,
0.06822506338357925,
0.09584125... | 5 | 49 | true | COC1OC(C(O)C(C)(C)OC)CC1C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C | [M+H]+ | Lanostane, Tirucallane and Euphane triterpenoids |
429.301025 | -1 | [
53.039669036865234,
55.055320739746094,
57.03459167480469,
67.0553207397461,
69.03459167480469,
69.07096862792969,
71.05023956298828,
71.08661651611328,
73.02950286865234,
73.06588745117188,
79.0553207397461,
83.05023956298828,
85.02950286865234,
85.06588745117188,
87.08154296875,
95.0... | [
0.019503921270370483,
0.03324853256344795,
0.0015193272847682238,
0.032471202313899994,
0.0093986289575696,
0.009645961225032806,
0.009186630137264729,
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0.0033213200513273478,
0.008939297869801521,
0.014875274151563644,
0.0007773302495479584,
0.00... | 5 | 49 | true | CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CC(O)C3(C)C1C2C | [M-H]- | Spirostane steroids |
602.224304 | -1 | [
44.998199462890625,
55.01893997192383,
57.03459167480469,
59.05023956298828,
68.99819946289062,
71.01384735107422,
85.02950286865234,
87.04515075683594,
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101.06079864501953,
119.01384735107422,
121.02950286865234,
123.04515075683594,
125.0244216918945... | [
0.005513851065188646,
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0.015478641726076603,
0.0108948377892375,
0.012223477475345135,
0.012954228557646275,
0.01647... | 5 | 49 | true | COc1cc(C=CC(=O)OC2C(O)C3CC(OC(=O)c4cc(OC)c(OC)c(OC)c4)CC2[N+]3(C)[O-])cc(OC)c1OC | [M-H]- | null |
372.180542 | 1 | [
41.00218963623047,
43.01784133911133,
45.03348922729492,
47.04914093017578,
55.01784133911133,
57.03348922729492,
59.04914093017578,
61.064788818359375,
69.03349304199219,
71.01275634765625,
73.02841186523438,
81.03349304199219,
83.01275634765625,
85.02841186523438,
87.04405975341797,
... | [
0.08721580356359482,
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0.0062896013259887695,
0.001863585552200675,
0.04393402859568596,
0.0006522549665533006,
0.00004658963734982535,
0.031634364277124405,
0.06149832159280777,
0.023807305842638016,
0.012765561230480671,
0.019288109615445137,
0.0... | 5 | 49 | true | COC1=CC23CN(C)C(C)(C=C2CC1=O)Cc1cc(O)c(OC)c(OC)c13 | [M+H]+ | Isoquinoline alkaloids |
891.837524 | 1 | [
41.03858184814453,
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.10118103027344,
75.04405975341797,
79.05422973632812,
81.06987762451172,
83.08553314208984,... | [
0.09386298805475235,
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0.00941960047930479,
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0.8690295219421387,
0.06255947053432465,
0.03972407057881355,
0.3737393021583557,
0.018791627138853073,
0.4602283537387848,
0.03953377902507782,
0.012940057553350925,
0.1205994263291359,
0.2675071358680725,
... | 5 | 49 | true | CCC(C)CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C | [M+H]+ | Triacylglycerols |
293.080841 | 1 | [
41.00218963623047,
41.03858184814453,
53.03858184814453,
56.997108459472656,
59.012760162353516,
59.04914093017578,
79.01783752441406,
81.03349304199219,
83.04914093017578,
109.02841186523438,
111.04405975341797,
117.03349304199219,
129.06988525390625,
137.0233154296875,
155.049133300781... | [
0.030170315876603127,
0.008353608660399914,
0.014233577065169811,
0.012408759444952011,
0.0017437145579606295,
0.0035279805306345224,
0.007866990752518177,
0.11034063249826431,
0.03722627833485603,
0.027250608429312706,
0.016585564240813255,
0.004825628362596035,
0.04375506937503815,
0.003... | 5 | 49 | true | Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(CO)cccc12 | [M+H]+ | Abietane diterpenoids |
391.15509 | -1 | [
41.00328826904297,
43.01893997192383,
43.055320739746094,
49.00836944580078,
51.02402114868164,
53.00328826904297,
55.01893997192383,
63.02402114868164,
65.00328826904297,
65.0396728515625,
67.0189437866211,
67.0553207397461,
69.03459167480469,
71.05023956298828,
77.0396728515625,
79.0... | [
0.488900750875473,
0.0246757660061121,
0.00714042829349637,
0.013746539130806923,
0.052800312638282776,
0.018846845254302025,
0.03303055465221405,
0.01311507262289524,
0.043231166899204254,
0.04614562541246414,
0.013795113191008568,
0.01000631507486105,
0.023315684869885445,
0.001894399407... | 5 | 49 | true | CCCC(=O)c1c(O)c(CC=C(C)C)c(O)c2c(-c3ccccc3)cc(=O)oc12 | [M-H]- | Furocoumarins |
597.14447 | 1 | [
201.06100463867188,
218.447998046875,
229.0290069580078,
229.0449981689453,
257.0320129394531,
257.0409851074219,
258.0429992675781,
303.0169982910156,
303.0509948730469,
304.05499267578125,
305.02801513671875,
305.06201171875
] | [
0.013000000268220901,
0.014000000432133675,
0.014000000432133675,
0.02800000086426735,
0.013000000268220901,
0.03799999877810478,
0.012000000104308128,
0.012000000104308128,
1,
0.14499999582767487,
0.01600000075995922,
0.027000000700354576
] | 41 | 25 | false | OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O | [Cat]+ | Anthocyanidins |
343.039886 | 1 | [
51.02299880981445,
76.01799774169922,
78.03399658203125,
84.95999908447266,
96.04399871826172,
111.99500274658203,
112.03900146484375,
114.01000213623047,
130.00599670410156,
139.99000549316406,
152.06199645996094,
167.06100463867188,
177.0570068359375,
202.0780029296875,
216.08099365234... | [
0.028999999165534973,
0.10100000351667404,
0.18000000715255737,
0.010999999940395355,
0.49799999594688416,
0.2409999966621399,
0.41499999165534973,
0.052000001072883606,
0.26499998569488525,
0.21799999475479126,
0.07000000029802322,
0.017000000923871994,
0.03700000047683716,
0.027000000700... | 59 | 22 | false | O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl | [M+H]+ | Pyridine alkaloids |
597.466614 | 1 | [
41.03858184814453,
43.054229736328125,
59.04914093017578,
65.03858184814453,
67.05422973632812,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.06478881835938,
75.08043670654297,
79.05422973632812,
81.06987762451172,
83.08553314208984,
87.08043670654297,
89.03858184814453,
... | [
0.1332704871892929,
0.16208095848560333,
0.009073234163224697,
0.017203794792294502,
0.12849819660186768,
0.43027159571647644,
0.05579449608922005,
0.11647911369800568,
0.0986272320151329,
0.04395215958356857,
0.04731043428182602,
0.08018618077039719,
0.058269016444683075,
0.10428327322006... | 5 | 49 | true | COC(C)(C)CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC | [M+H]+ | Carotenoids (C40, Ψ-Ψ) |
571.238525 | 1 | [
43.01784133911133,
43.054229736328125,
45.03348922729492,
57.03348922729492,
59.012760162353516,
59.04914093017578,
61.028411865234375,
61.064788818359375,
63.04405975341797,
69.03349304199219,
73.02841186523438,
73.06478881835938,
75.04405975341797,
77.05970764160156,
87.04405975341797,... | [
0.005655179265886545,
0.014355454593896866,
0.1881192922592163,
0.18652424216270447,
0.0037701192777603865,
0.4135047495365143,
0.03214268386363983,
0.0011117018293589354,
0.010150321759283543,
0.018463918939232826,
0.06573541462421417,
0.06302866339683533,
0.11189521104097366,
0.038377881... | 5 | 49 | true | CC1=C2C(=O)C=C(COC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)C2C2OC(=O)C(C)C2CC1 | [M+H]+ | Guaiane sesquiterpenoids |
311.182892 | 1 | [
51.940792083740234,
52.312355041503906,
53.00304412841797,
53.039405822753906,
53.41227340698242,
54.169105529785156,
54.18071746826172,
55.01865768432617,
55.05504608154297,
55.9351921081543,
56.02197265625,
56.050296783447266,
56.05839157104492,
56.94295120239258,
56.9655876159668,
5... | [
0.008869560435414314,
0.0011843600077554584,
0.016956210136413574,
0.0631536915898323,
0.0011132600484415889,
0.0010672500357031822,
0.0015718699432909489,
0.11671818792819977,
0.36427515745162964,
0.011784019879996777,
0.0013059000484645367,
0.03723365068435669,
0.014289789833128452,
0.00... | 56 | 9 | false | CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O | [M+Na]+ | Dicarboxylic acids |
731.292053 | -1 | [
39.02402114868164,
41.00328826904297,
41.039669036865234,
43.01893997192383,
43.055320739746094,
44.998199462890625,
53.00328826904297,
55.01893997192383,
59.013851165771484,
61.02949905395508,
68.99819946289062,
69.03459167480469,
71.01384735107422,
71.05023956298828,
72.99311828613281,... | [
0.07379022240638733,
0.1043197363615036,
0.03306308761239052,
0.0012034456012770534,
0.13313908874988556,
0.10400304198265076,
0.016278186812996864,
0.054598428308963776,
0.07676716148853302,
0.0001266784965991974,
0.05599189177155495,
0.09773245453834534,
0.2826197147369385,
0.37332150340... | 5 | 49 | true | COC(=O)CC1C2(C)CC34OC5(C)OC6(C7CC(=O)OC(C8=CC(O)OC8=O)C7(C)CCC6(O5)C13C)C(OC(=O)C(C)C)C4(O)C2OC(=O)C(C)C | [M-H]- | Limonoids |
425.181702 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
53.00328826904297,
55.01893997192383,
56.998199462890625,
57.03459167480469,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
72.99311828613281,
73.02950286865234,
75.00877380371094,
... | [
0.011187019757926464,
0.08163962513208389,
0.05670367181301117,
0.0047822375781834126,
0.005380017217248678,
0.042954739183187485,
0.022245943546295166,
0.008497010916471481,
0.3266438841819763,
0.0035866780672222376,
0.002049530390650034,
0.014133219607174397,
0.0005977796972729266,
0.054... | 5 | 49 | true | C=C1C(OC2OC(CO)C(O)C(O)C2O)CCC2(C)CC3(O)OC(=O)C(C)=C3CC12 | [M-H]- | Eudesmane sesquiterpenoids |
915.162537 | -1 | [
41.00328826904297,
68.99819946289062,
105.03459167480469,
107.01384735107422,
107.05023956298828,
109.02950286865234,
121.02950286865234,
123.04515075683594,
125.02442169189453,
125.06079864501953,
127.04006958007812,
127.07644653320312,
129.05572509765625,
129.09210205078125,
131.013854... | [
0.020730162039399147,
0.07295865565538406,
0.008349648676812649,
0.010077162645757198,
0.015202119015157223,
0.04480018466711044,
0.04249683395028114,
0.07572267949581146,
0.27502015233039856,
0.002188183832913637,
0.10906368494033813,
0.004894621670246124,
0.013129102997481823,
0.00679488... | 5 | 49 | true | O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C(Oc2cc(O)c(C(=O)CCc3ccc(O)c(O)c3)c(O)c2)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21 | [M-H]- | Chalcones |
381.299988 | 1 | [
81.03399658203125,
197.08099365234375,
197.0850067138672,
216.0850067138672,
216.08900451660156,
216.09500122070312,
217.09100341796875,
253.03799438476562,
271.04901123046875,
381.0899963378906,
381.12701416015625,
382.1310119628906
] | [
0.3269999921321869,
0.46000000834465027,
0.2800000011920929,
0.8309999704360962,
0.2939999997615814,
0.4020000100135803,
0.03400000184774399,
0.08100000023841858,
0.11900000274181366,
0.34299999475479126,
1,
0.028999999165534973
] | 51 | 31 | false | CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO | [M+Na]+ | Monoacylglycerols |
411.217712 | -1 | [
41.00328826904297,
43.01893997192383,
53.00328826904297,
55.01893997192383,
57.03459167480469,
65.00328826904297,
67.0189437866211,
68.99819946289062,
71.01384735107422,
73.02950286865234,
75.04515075683594,
79.0553207397461,
81.03459167480469,
81.07096862792969,
83.01384735107422,
85.... | [
0.01260420773178339,
0.06674275547266006,
0.05488289147615433,
0.04505756124854088,
0.006649463903158903,
0.005011909641325474,
0.03394204005599022,
0.022727273404598236,
0.060887258499860764,
0.020047638565301895,
0.004912663716822863,
0.034339021891355515,
0.08619491755962372,
0.01652441... | 5 | 49 | true | CC(=CC1C=C(C)C2CCC(C)C2C12OC(=O)C(C)(O)C2=O)CCCc1ccoc1 | [M-H]- | Cyclophytane diterpenoids |
480.243927 | 1 | [
67.05400085449219,
69.03399658203125,
69.06999969482422,
71.04900360107422,
81.06999969482422,
82.072998046875,
85.02799987792969,
85.06500244140625,
93.06999969482422,
95.04900360107422,
95.08599853515625,
97.02799987792969,
97.10099792480469,
98.03199768066406,
99.08000183105469,
107... | [
0.04899999871850014,
0.04600000008940697,
0.009999999776482582,
0.026000000536441803,
0.3310000002384186,
0.009999999776482582,
0.035999998450279236,
0.028999999165534973,
0.03799999877810478,
0.010999999940395355,
0.05999999865889549,
1,
0.0430000014603138,
0.04500000178813934,
0.017000... | 36 | 9 | false | CC1=CCCC(C)CCOC2OC(COC3OCC(O)(COC1=O)C3O)C(O)C(O)C2O | [M+H4N]+ | null |
435.250549 | 1 | [
53.0029296875,
55.01856994628906,
55.05497360229492,
55.93514633178711,
57.034210205078125,
57.07061004638672,
58.06583023071289,
58.073974609375,
59.049827575683594,
61.0113525390625,
62.01919174194336,
63.026973724365234,
63.9983024597168,
67.05488586425781,
69.03409576416016,
69.070... | [
0.0012960400199517608,
0.006280149798840284,
0.020958099514245987,
0.001158030005171895,
0.003030640073120594,
0.16582418978214264,
0.0058634099550545216,
0.0022713500075042248,
0.0031963700894266367,
0.033620670437812805,
0.013787999749183655,
0.002119580050930381,
0.0006554499850608408,
... | 29 | 9 | false | Oc1cc(O)cc(CCCC=CCCCCCCCCCc2cc(O)cc(O)c2)c1 | [M+Na]+ | Catechols with side chains |
325.108154 | -1 | [
41.00328826904297,
43.01893997192383,
67.0553207397461,
68.99819946289062,
71.01384735107422,
73.02950286865234,
81.03459167480469,
83.05023956298828,
85.06588745117188,
89.00328826904297,
91.0189437866211,
93.03459167480469,
95.01384735107422,
95.05023956298828,
105.03459167480469,
10... | [
0.010769112966954708,
0.029023142531514168,
0.015275337733328342,
0.0000763766875024885,
0.004964484833180904,
0.0018330405000597239,
0.0035897043999284506,
0.02657908760011196,
0.0023676773998886347,
0.05025586113333702,
0.011532880365848541,
0.9314901232719421,
0.0011456503998488188,
0.2... | 5 | 49 | true | CC1CC(=O)c2c(ccc(O)c2C(=O)c2cccc(O)c2CO)C1 | [M-H]- | null |
378.154724 | 1 | [
30.033830642700195,
42.03382873535156,
44.04948043823242,
45.03348922729492,
46.065128326416016,
47.04914093017578,
55.01784133911133,
56.04948043823242,
57.03348922729492,
58.065128326416016,
59.04914093017578,
60.080780029296875,
63.04405975341797,
69.03349304199219,
71.04914093017578,... | [
0.02112576924264431,
0.08811792731285095,
0.06999671459197998,
0.07600582391023636,
0.0007980845985002816,
0.003427069168537855,
0.02004600688815117,
0.11642646044492722,
0.03300314396619797,
0.1676447093486786,
0.02347307652235031,
0.0025350921787321568,
0.00023473075998481363,
0.01830899... | 5 | 49 | true | COc1cc2c(c(OC)c1OC)C(=O)OC21C(O)C(O)C=C2CCN(C)C21 | [M+H]+ | Amarylidaceae alkaloids |
511.269043 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
44.997108459472656,
45.03348922729492,
45.069881439208984,
53.03858184814453,
55.01784133911133,
57.03348922729492,
59.04914093017578,
61.064788818359375,
65.00218963623047,
65.03858184814453,
67.01783752441406,
69.03349304199219,... | [
0.01683812029659748,
0.0558035708963871,
0.017905667424201965,
0.003251164685934782,
0.00616265507414937,
0.000727872655261308,
0.024796195328235626,
0.023000776767730713,
0.0016498446930199862,
0.04289596155285835,
0.0011645962949842215,
0.004561335314065218,
0.03721855580806732,
0.003881... | 5 | 49 | true | CC1=CC2CC34OC3(C(O)CC3(C)C5CCC6C(=CC5(O)CC34)C=CC(=O)OC6(C)C)C(C)C2OC1=O | [M+H]+ | Cycloartane triterpenoids |
526.281006 | -1 | [
41.00328826904297,
43.01893997192383,
49.00836944580078,
51.02402114868164,
53.039669036865234,
55.055320739746094,
57.07096862792969,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
73.02950286865234,
83.05023956298828,
85.02950286865234,
85.06588745117188,
... | [
0.25326767563819885,
0.025727171450853348,
0.016384389251470566,
0.0402245931327343,
0.023840205743908882,
0.005200662650167942,
0.09559094160795212,
0.737205445766449,
0.00009204712841892615,
0.009204712696373463,
0.07736561447381973,
0.060797128826379776,
0.0036358614452183247,
0.0602908... | 5 | 49 | true | C=C1CC23CC(=O)C4C5(C)CN(C)C6C2C(OC(C)=O)C1CC3C64CC(OC(=O)C(C)CC)C5OC(C)=O | [M-H]- | Terpenoid alkaloids |
155.144135 | -1 | [
39.02402114868164,
41.039669036865234,
43.055320739746094,
51.02402114868164,
55.055320739746094,
57.07096862792969,
59.05023956298828,
65.0396728515625,
67.0553207397461,
69.03459167480469,
71.08661651611328,
79.0553207397461,
81.07096862792969,
83.05023956298828,
83.08661651611328,
8... | [
0.003777777776122093,
0.011955555528402328,
0.011911110952496529,
0.006755555514246225,
0.008711110800504684,
0.01644444465637207,
0.019777778536081314,
0.020266667008399963,
0.018844444304704666,
0.029200000688433647,
0.007777777966111898,
0.052088890224695206,
0.04946666583418846,
0.0095... | 5 | 49 | true | CC(C)C1CCC(CO)CC1 | [M-H]- | Menthane monoterpenoids |
391.212616 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
47.013851165771484,
53.00328826904297,
55.01893997192383,
55.055320739746094,
57.03459167480469,
59.013851165771484,
61.02949905395508,
65.00328826904297,
65.0396728515625,
67.0189437866211,
67.0553207397461,
68.99819946289062,
... | [
0.2950912415981293,
0.013910501264035702,
0.11166124045848846,
0.0004243881849106401,
0.030461639165878296,
0.08577356487512589,
0.038996558636426926,
0.09114915132522583,
1,
0.0003300796961411834,
0.02975432574748993,
0.03564860671758652,
0.01174140628427267,
0.0034894137643277645,
0.05... | 5 | 49 | true | C=C1CCC2C(C)(CCC(OC(C)=O)C2(C)C(=O)O)C1CCC(C)=CC(=O)O | [M-H]- | Norlabdane diterpenoids |
427.284271 | 1 | [
41.03858184814453,
43.01784133911133,
43.054229736328125,
55.01784133911133,
55.054229736328125,
57.03348922729492,
57.069881439208984,
65.03858184814453,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.01275634765625,
71.04914093017578,
73.02841186523438,
75.04405975341797,
... | [
0.05606977641582489,
0.014640441164374352,
0.027545390650629997,
0.01588643714785576,
0.07360270619392395,
0.020825916901230812,
0.03742435202002525,
0.00778746884316206,
0.12246350944042206,
0.0351993590593338,
0.06261125206947327,
0.0003559985780157149,
0.034976858645677567,
0.0006229975... | 5 | 49 | true | CC(=CCCC(C)=CCCC1(C)CCc2cc(O)cc(C)c2O1)CCC=C(C=O)CO | [M+H]+ | Prenyl quinone meroterpenoids |
567.296326 | -1 | [
41.00328826904297,
43.01893997192383,
67.0553207397461,
69.07096862792969,
71.08661651611328,
79.0553207397461,
83.01384735107422,
93.07096862792969,
105.03459167480469,
107.05023956298828,
109.06588745117188,
111.08154296875,
113.0971908569336,
121.06588745117188,
123.08154296875,
125... | [
0.15145161747932434,
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0.0412934385... | 5 | 49 | true | COc1c(CC=C(C)C)c(O)c(C(CC(C)C)c2c(O)c(CC=C(C)C)c(OC)c(C(C)=O)c2O)c(O)c1C(C)=O | [M-H]- | Dimeric phloroglucinols |
699.392578 | 1 | [
50.24460220336914,
50.33885955810547,
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51.19780731201172,
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... | [
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0.0001640599948586896,
0.00012996999430470169,
0.00003... | 29 | 9 | false | CCCCCCCCCCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(=O)CCCCC | [M+Na]+ | Fatty acyl glycosides of mono- and disaccharides |
240.06662 | -1 | [
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130.06622314453125,
134.02474975585938,
142.02984619140625,
142.066223144... | [
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0.01414218358695507,
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0.006047331262379885,
0.030855674296617508,
0... | 5 | 49 | true | COc1cccc2c1[nH]c1cc(O)c(C=O)cc12 | [M-H]- | Carbazole alkaloids |
905.853149 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
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75.04405975341797,
79.05422973632812,
81.06987762451172,
83.04914093017578,
83.08553314208984,... | [
0.2413400262594223,
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0.011443069204688072,
0.06974576413631439,
0.8399006128311157,
0.01983120106160640... | 5 | 49 | true | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC | [M+H]+ | Triacylglycerols |
391.190826 | -1 | [
40.01927185058594,
41.00328826904297,
41.998538970947266,
43.01893997192383,
44.014190673828125,
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60.97536087036133,
61.02949905395508,
71.0138473510742... | [
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1,
0.0007415303261950612,
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0.009454512037336826,... | 5 | 49 | true | CCCC1CNC(NC(=O)C(C(C)O)C2OC(SC)C(O)C(O)C2O)C1 | [M-H]- | null |
739.413513 | -1 | [
39.02402114868164,
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43.055320739746094,
651.288330078125,
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683.3508911132812,
693.3352661132812,
695.3508911132812,
697.366... | [
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0.06380966305732727,
0.01557911466807127,
0.00328505295... | 5 | 49 | true | CC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC(=O)C(C)OC(=O)C(C(C)C)NC(=O)C(C(C)C)OC(=O)C(C(C)C)NC1=O | [M-H]- | Cyclic peptides |
333.206024 | 1 | [
41.03858184814453,
43.01784133911133,
53.00218963623047,
55.01784133911133,
55.054229736328125,
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69.03349304199219,
69.06987762451172,
73.06478881835938,
75.04405975341797,
77.03858184814453,
... | [
0.048998650163412094,
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0.06531278043985367,
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0.0015751575119793415,
0.000281278131... | 5 | 49 | true | CC(=O)OC1CCC2C3CC=C4CC(=O)CCC4(O)C3CCC12C | [M+H]+ | Androstane steroids |
309.278809 | 1 | [
39.02293014526367,
41.03858184814453,
43.054229736328125,
45.03348922729492,
45.069881439208984,
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71.08553314208984... | [
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0.03646563738584... | 5 | 49 | true | CC(CCO)CCC1(C)C2=C(CCC1C)C(C)(C)C(O)CC2 | [M+H]+ | Halimane diterpenoids |
413.306122 | -1 | [
44.998199462890625,
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109.02950286865234,
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... | [
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0.00086... | 5 | 49 | true | CC1C(OC2CCCC2)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C21 | [M-H]- | Androstane steroids |
249.148514 | 1 | [
39.02293014526367,
41.00218963623047,
41.03858184814453,
43.01784133911133,
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59.04914093017578,... | [
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0.030748140... | 5 | 49 | true | C=CCCCCCC#CC#CCOCC(=O)OC | [M+H]+ | Unsaturated fatty acids |
459.149689 | 1 | [
31.017839431762695,
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55.01784133911133,
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0.0052816900... | 5 | 49 | true | O=C(O)C=Cc1ccc(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)cc1 | [M+H]+ | null |
443.388367 | 1 | [
39.02293014526367,
41.03858184814453,
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73.10118103027344... | [
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0.094545945525169... | 5 | 49 | true | C=C(CCC(C)C(C)C)C1CCC2C3CCC4CC(OC(C)=O)CCC4(C)C3CCC12C | [M+H]+ | Cholestane steroids |
881.613464 | 1 | [
43.054229736328125,
57.069881439208984,
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... | [
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0.012501197... | 5 | 49 | true | CCCCCc1cc(C)c(CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCc2oc(CCCCC)c(C)c2C)COP(=O)(O)OCC[N+](C)(C)C)o1 | [M+H]+ | null |
937.822937 | -1 | [
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123.117919921875,... | [
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0.0142639... | 5 | 49 | true | CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC | [M-H]- | Triacylglycerols |
413.21698 | 1 | [
43.01784133911133,
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... | [
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0.07247526943683... | 5 | 49 | true | CC1=C2CC3C(CC2(C)C(OC2OC(CO)C(O)C(O)C2O)CC1)OC(=O)C3C | [M+H]+ | Eudesmane sesquiterpenoids |
959.499878 | 1 | [
39.02293014526367,
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95.04914093017578,... | [
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0.094996988773345... | 5 | 49 | true | CC(C)=CC1OC23CC4(CO2)C(CCC2C5(C)CCC(OC6OC(COC7OC(COC(=O)C=Cc8ccc(O)cc8)C(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC24C)C3C(C)(O)C1O | [M+H]+ | Dammarane and Protostane triterpenoids |
427.17514 | 1 | [
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... | [
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0.0546... | 5 | 49 | true | CCCCCC(=O)c1c(OC)cc2c(c1OC)C(=O)c1c(OC)cc(OC)cc1C2=O | [M+H]+ | Anthraquinones and anthrones |
433.114014 | -1 | [
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0.0685918852686... | 5 | 49 | true | CCC(=O)c1cc2cccc(OC3OC(C(=O)O)C(O)C(O)C3O)c2c(O)c1C(C)=O | [M-H]- | Naphthalenes and derivatives |
538.097473 | 1 | [
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235.0959014892578,... | [
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0.0270070... | 5 | 25 | false | CC(=O)NCCc1ccc(O)c(C2C(=O)C(=O)c3c(c(O)c4c(C(=O)O)c(C(=O)O)c(O)cc4c3O)C2=O)c1 | [M+H]+ | Anthraquinones and anthrones |
715.347656 | 1 | [
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... | [
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0.11430651694536209,
0.020749909803271294,
... | 5 | 49 | true | CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)COC3C(OC(=O)C=Cc4ccccc4)C4(C)C5=C(C)C(c6ccoc6)CC5OC(O)CC4C1(C)C32 | [M+H]+ | Limonoids |
411.067352 | -1 | [
41.01451873779297,
41.998538970947266,
43.03017044067383,
44.014190673828125,
44.998199462890625,
47.013851165771484,
58.04106903076172,
70.04106903076172,
72.05671691894531,
74.02474975585938,
78.91889190673828,
83.06147003173828,
86.07237243652344,
94.04106903076172,
96.05671691894531,... | [
0.9717405438423157,
0.08520659059286118,
0.0337543711066246,
0.04146150127053261,
0.023478198796510696,
0.004067651461809874,
0.08677656203508377,
0.004067651461809874,
0.005780346691608429,
0.016627417877316475,
1,
0.003639477537944913,
0.005423535127192736,
0.0024976807180792093,
0.002... | 5 | 49 | true | COc1ccc(CCC(=O)N=C(CCCN=C(N)N)C(=O)O)cc1Br | [M-H]- | null |
333.079132 | 1 | [
41.03858184814453,
43.054229736328125,
44.997108459472656,
45.03348922729492,
47.012760162353516,
47.04914093017578,
53.03858184814453,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
61.064788818359375,
63.02293014526367,
65.03858184814453,
67.0542297363281... | [
0.024184148758649826,
0.009178321808576584,
0.010489510372281075,
0.02238733507692814,
0.0004856254963669926,
0.008741258643567562,
0.02933177910745144,
0.03030303120613098,
0.02627233788371086,
0.020541958510875702,
0.09697940945625305,
0.006167443469166756,
0.04341491684317589,
0.1334013... | 5 | 49 | true | O=C1OC(C=CC=CCCO)c2c(O)cc3cc(CO)sc3c21 | [M+H]+ | null |
1,367.684204 | 1 | [
39.02293014526367,
41.03858184814453,
43.01784133911133,
45.03348922729492,
47.04914093017578,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
61.028411865234375,
61.064788818359375,
67.01783752441406,
69.03349304199219,
71.04914093017578,
73.02841186523438,... | [
0.11063273996114731,
0.25189679861068726,
0.017221299931406975,
0.3291456401348114,
0.029431484639644623,
0.0038818505126982927,
0.06482690572738647,
0.004340614657849073,
0.04485302045941353,
0.06062744930386543,
0.011892578564584255,
0.13657055795192719,
0.12612485885620117,
0.1276070177... | 5 | 49 | true | CC1OC(OC2C(O)C(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)OC(C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O | [M+H]+ | Oleanane triterpenoids |
1,329.366821 | -1 | [
44.998199462890625,
59.013851165771484,
61.02949905395508,
73.02950286865234,
89.02442169189453,
93.03459167480469,
95.05023956298828,
101.02442169189453,
107.01384735107422,
107.05023956298828,
109.02950286865234,
111.04515075683594,
121.02950286865234,
123.04515075683594,
125.060798645... | [
0.005865246988832951,
0.05456158518791199,
0.000049287791625829414,
0.007146729622036219,
0.012962688691914082,
0.022475233301520348,
0.019222239032387733,
0.019271526485681534,
0.021193750202655792,
0.01256838720291853,
0.04771058261394501,
0.0009364680154249072,
0.11967075616121292,
0.22... | 5 | 49 | true | COC(=O)C=CC1=CC2C(c3ccc(O)c(O)c3)C(C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)OC)C1C1(O)OC3C4=CC(=CCC(=O)OC(Cc5ccc(O)c(O)c5)C(=O)OC)C(C(C(=O)OC(Cc5ccc(O)c(O)c5)C(=O)OC)C4c4ccc(O)c(O)c4)C3(OC)OC21 | [M-H]- | Neolignans |
275.20166 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
47.013851165771484,
49.00836944580078,
51.02402114868164,
53.00328826904297,
55.01893997192383,
57.03459167480469,
57.07096862792969,
59.013851165771484,
61.02949905395508,
63.02402114868164,
65.0396728515625,
67.0189437866211,
... | [
0.10675017535686493,
0.043284621089696884,
0.4655996263027191,
0.009278589859604836,
0.057063326239585876,
0.019206680357456207,
0.019763395190238953,
0.03660403564572334,
0.03358849510550499,
0.0035258641000837088,
0.5120853781700134,
0.0218046847730875,
0.1736024171113968,
0.112781256437... | 5 | 49 | true | CCCCCCCCC#CC#CCCCCCC(=O)O | [M-H]- | Unsaturated fatty acids |
1,029.979492 | -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,
127.07644653320... | [
0.012893983162939548,
0.0015963978366926312,
0.08853868395090103,
0.005935325287282467,
0.03442488610744476,
0.02239050343632698,
0.004297994077205658,
0.0022513302974402905,
0.004175194539129734,
0.003561195218935609,
0.005689725745469332,
0.002046664012596011,
0.0022513302974402905,
0.00... | 5 | 49 | true | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC | [M-H]- | Triacylglycerols |
1,599.455322 | 1 | [
43.054229736328125,
44.01308822631836,
45.03348922729492,
45.069881439208984,
47.04914093017578,
54.03382873535156,
55.054229736328125,
56.04948043823242,
70.02873992919922,
71.04914093017578,
71.06037139892578,
72.04438781738281,
73.06478881835938,
74.06004333496094,
84.97425842285156,
... | [
0.03858143091201782,
0.02674497477710247,
0.04806866869330406,
0.0004969505243934691,
0.00022588660067413002,
0.011203975416719913,
0.024260221049189568,
0.010164896957576275,
0.06288683414459229,
0.012152699753642082,
0.012649649754166603,
0.00004517731940723024,
0.004879150539636612,
0.0... | 5 | 49 | true | CCC1=NC(=O)C(C(C)O)NC(=O)c2csc(n2)C23CCC(c4nc(C(=O)N=C(C)C(N)=O)cs4)NC2c2csc(n2)C(NC(=S)c2csc(n2)C(C(C)(O)C(C)O)NC(=O)C2CSC1=N2)C(C)OC(=O)c1cc(C(C)O)c2c(n1)C(O)C(C=C2)NC(C(C)C)C(=O)NC(C)C(=O)N=C(C)C(=O)NC(C)C(=O)N3 | [M+H]+ | RiPPs-Thiopeptides |
533.942139 | 1 | [
29.0385799407959,
53.03858184814453,
63.02293014526367,
65.03858184814453,
77.03858184814453,
79.05422973632812,
81.06987762451172,
83.08553314208984,
85.10118103027344,
89.03858184814453,
91.05422973632812,
93.06987762451172,
95.08553314208984,
97.10118103027344,
103.05422973632812,
1... | [
0.00019665683794301003,
0.002851524157449603,
0.0014257620787248015,
0.002900688210502267,
0.0199115052819252,
0.10570304840803146,
0.003785643959417939,
0.0018682399531826377,
0.0025565389078110456,
0.009832841344177723,
0.04439527913928032,
0.058112096041440964,
0.00024582105106674135,
0... | 5 | 49 | true | COc1c(I)cc(C=CC(=O)NCCc2ccccc2)cc1I | [M+H]+ | Cinnamic acid amides |
628.181335 | 1 | [
43.01784133911133,
45.03348922729492,
47.04914093017578,
61.028411865234375,
193.08592224121094,
396.1441650390625,
408.1077880859375,
450.11834716796875,
460.1026916503906,
464.1340026855469,
486.11834716796875,
502.1496276855469,
510.11834716796875,
512.1339721679688,
514.149658203125,... | [
0.054917462170124054,
0.0047895838506519794,
0.0015810276381671429,
0.0003720064996741712,
0.008509648963809013,
0.010369681753218174,
0.015856778249144554,
0.008463148027658463,
0.0030225529335439205,
0.004603580571711063,
0.003859567455947399,
0.01148570142686367,
0.004045570734888315,
0... | 5 | 49 | true | COc1cc(-c2c3n(c4c(=O)oc5cc(OC(C)=O)c(OC)cc5c24)CCc2cc(OC(C)=O)c(OC)cc2-3)ccc1OC(C)=O | [M+H]+ | null |
671.231018 | 1 | [
50.33606719970703,
51.49107360839844,
51.582645416259766,
51.94939041137695,
52.08512878417969,
52.20814514160156,
52.55363082885742,
52.718528747558594,
52.750213623046875,
53.16129684448242,
53.2341194152832,
53.26933670043945,
53.87773132324219,
54.14376449584961,
54.29021072387695,
... | [
0.009301809594035149,
0.008289939723908901,
0.011087830178439617,
0.009192470461130142,
0.008880130015313625,
0.009639360010623932,
0.010081799700856209,
0.009661160409450531,
0.010172509588301182,
0.010067310184240341,
0.010282440111041069,
0.009461740031838417,
0.009907890111207962,
0.01... | 36 | 9 | false | CC(C)C(=O)C1C(=O)OC(c2ccoc2)C2(C)C(O)C(O)C34OC5(C)OC3(C12)C(O)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)O | [M+Na]+ | Limonoids |
409.213287 | -1 | [
31.018939971923828,
40.01927185058594,
41.00328826904297,
41.998538970947266,
42.03491973876953,
43.01893997192383,
44.998199462890625,
45.03459167480469,
58.02983856201172,
59.013851165771484,
60.04549026489258,
107.05023956298828,
146.06114196777344,
148.0404052734375,
148.076797485351... | [
0.10047516971826553,
0.16812361776828766,
0.03409626707434654,
0.120642751455307,
0.059487104415893555,
0.02778482995927334,
0.008669157512485981,
0.0010519061470404267,
0.07530196756124496,
0.1857883781194687,
0.028147557750344276,
0.0077986144460737705,
0.008632884360849857,
0.0894845649... | 5 | 49 | true | COC(=O)C1CC23CCCN4CCC5(c6cccc(OC)c6N(C(C)=O)C15CC2)C43 | [M-H]- | Aspidosperma type |
1,058.555664 | 1 | [
41.03858184814453,
43.054229736328125,
43.989280700683594,
44.997108459472656,
45.069881439208984,
47.012760162353516,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
59.08552932739258,
65.03858184814453,
67.05422973632812,
69.06987762451172,
71.049140930175... | [
0.4720029830932617,
0.03909158706665039,
0.05100521072745323,
0.03239016979932785,
0.0020104243885725737,
0.04072970896959305,
0.09865971654653549,
0.0303052868694067,
0.050111688673496246,
0.04378257691860199,
0.0014147431356832385,
0.045941922813653946,
0.07848101109266281,
0.10290394723... | 5 | 49 | true | C=CC(C)(CO)n1cc(CC2NC(=O)C(CC=CC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C(=O)O)N(C)C(=O)C(C)NC(=O)C(Cc3ccc(O)c([N+](=O)[O-])c3)NC(=O)C(CC(C)C)N(C)C2=O)c2ccccc21 | [M+H]+ | Cyclic peptides |
254.059402 | 1 | [
65.03900146484375,
68.05000305175781,
72.04499816894531,
80.05000305175781,
92.05000305175781,
93.05799865722656,
94.06600189208984,
99.05599975585938,
107.06099700927734,
108.04499816894531,
110.05999755859375,
120.05599975585938,
146.07200622558594,
147.07899475097656,
156.011993408203... | [
0.5289999842643738,
0.03099999949336052,
0.017999999225139618,
0.1599999964237213,
1,
0.2370000034570694,
0.012000000104308128,
0.11299999803304672,
0.03400000184774399,
0.7910000085830688,
0.18400000035762787,
0.010999999940395355,
0.035999998450279236,
0.026000000536441803,
0.014999999... | 57 | 22 | false | Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 | [M+H]+ | null |
515.276245 | -1 | [
41.998538970947266,
44.014190673828125,
44.998199462890625,
46.02983856201172,
47.013851165771484,
60.00910186767578,
62.024749755859375,
422.2336730957031,
424.24932861328125,
426.2649841308594,
436.21295166015625,
436.24932861328125,
438.2286071777344,
440.2442626953125,
442.2598876953... | [
1,
0.01326039433479309,
0.004113785456866026,
0.00004376367724034935,
0.0009190372074954212,
0.3347921371459961,
0.0009628008701838553,
0.016586434096097946,
0.03124726563692093,
0.006433260161429644,
0.000875273544806987,
0.009584245271980762,
0.012997811660170555,
0.16835886240005493,
... | 5 | 49 | true | COC1C=CC=C(C)C(=O)Nc2ccc(O)c(c2)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O | [M-H]- | Ansa macrolides |
455.353058 | -1 | [
39.02402114868164,
41.039669036865234,
43.055320739746094,
183.13905334472656,
411.29046630859375,
413.3061218261719,
427.358154296875,
437.3424987792969,
439.32177734375,
451.32177734375,
453.3374328613281,
455.3530578613281
] | [
0.003000000026077032,
0.010999999940395355,
0.01966666616499424,
0.002199999988079071,
0.037566665560007095,
0.05623333156108856,
0.000733333348762244,
0.01603333279490471,
0.06310000270605087,
0.002166666556149721,
0.06386666744947433,
1
] | 5 | 49 | true | CC(C)C12CCC3(CCC4(C)C(CCC5C6(C)CCC(=O)C(C)(C)C6CCC54C)C3O1)CO2 | [M-H]- | Lupane triterpenoids |
479.518646 | 1 | [
29.0385799407959,
41.00218963623047,
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
45.069881439208984,
53.03858184814453,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.04914093017578,
... | [
0.010870696045458317,
0.00613752193748951,
0.17278684675693512,
0.04046603664755821,
0.7337459921836853,
0.003900967538356781,
0.025330282747745514,
0.019088733941316605,
0.33459898829460144,
0.0165921151638031,
0.5886819958686829,
0.027358785271644592,
0.017892437055706978,
0.157599091529... | 5 | 49 | true | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)CCC | [M+H]+ | Oxygenated hydrocarbons |
239.056107 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
53.00328826904297,
55.01893997192383,
57.03459167480469,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
73.02950286865234,
75.04515075683594,
83.01384735107422,
84.99311828613281,
85.02950286865234,
... | [
0.5102615356445312,
0.011979763396084309,
0.03832569718360901,
0.07049446552991867,
0.09593356400728226,
0.01985490694642067,
0.1486731618642807,
0.002529591554775834,
0.19129438698291779,
0.08509927242994308,
0.001145475427620113,
0.0010022909846156836,
0.07832188159227371,
0.020379915833... | 5 | 49 | true | COC(=O)C1=COC2OCC3OC(=O)CC1C32 | [M-H]- | Iridoids monoterpenoids |
103.04982 | -1 | [
52.67206573486328,
57.03313446044922,
58.03641891479492,
59.012386322021484,
68.5774154663086,
70.25978088378906,
71.06805419921875,
72.00762176513672,
73.02808380126953,
74.02326202392578,
75.02659606933594,
85.02809143066406,
99.84163665771484,
101.02333068847656,
102.06292724609375,
... | [
0.0034829499199986458,
0.47556179761886597,
0.0060300398617982864,
0.049920789897441864,
0.0036385899875313044,
0.003971119876950979,
0.004247319884598255,
0.2325761318206787,
0.005133130121976137,
0.40874210000038147,
0.005393680185079575,
0.017145510762929916,
0.0045603602193295956,
0.02... | 29 | 22 | false | NCC(N)C(=O)O | [M-H]- | Aminoacids |
207.174347 | 1 | [
39.02293014526367,
41.00218963623047,
41.03858184814453,
43.01784133911133,
43.054229736328125,
45.03348922729492,
45.069881439208984,
53.00218963623047,
53.03858184814453,
55.01784133911133,
55.054229736328125,
57.069881439208984,
59.04914093017578,
59.08552932739258,
61.064788818359375... | [
0.008600583299994469,
0.031535472720861435,
0.5212827920913696,
0.04601554945111275,
0.4964042901992798,
0.001117589883506298,
0.01224489789456129,
0.024149660021066666,
0.10106899589300156,
0.010058308951556683,
0.5016034841537476,
0.08503401279449463,
0.00048590864753350616,
0.0066569484... | 5 | 49 | true | CC(C)C1=C2CC(=O)CCC2C(C)CC1 | [M+H]+ | Cadinane sesquiterpenoids |
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