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 |
|---|---|---|---|---|---|---|---|---|---|
621.473572 | -1 | [
41.00328826904297,
43.01893997192383,
49.00836944580078,
51.02402114868164,
53.00328826904297,
53.039669036865234,
55.01893997192383,
57.03459167480469,
59.05023956298828,
65.0396728515625,
67.0189437866211,
67.0553207397461,
68.99819946289062,
69.03459167480469,
77.00328826904297,
79.... | [
0.10617072135210037,
0.2816774249076843,
0.011375434696674347,
0.007267638575285673,
0.008757279254496098,
0.03715072572231293,
0.025459306314587593,
0.2545027732849121,
0.05972103029489517,
0.08468379080295563,
0.018372230231761932,
0.14878346025943756,
0.02446621283888817,
0.051776282489... | 5 | 49 | true | CCCCCCCCCCC=CCCC(O)C(O)CCC(O)C1CCC(CCCCCCCC(O)CC2=CC(C)OC2=O)O1 | [M-H]- | Acetogenins |
276.196899 | -1 | [
40.01927185058594,
41.00328826904297,
41.039669036865234,
43.01893997192383,
45.03459167480469,
49.00836944580078,
53.039669036865234,
55.01893997192383,
55.055320739746094,
57.03459167480469,
59.05023956298828,
63.02402114868164,
67.0189437866211,
69.03459167480469,
71.05023956298828,
... | [
0.0014055835781618953,
0.045463357120752335,
0.008578906767070293,
0.21350330114364624,
0.004556029569357634,
0.0024718884378671646,
0.011196199804544449,
0.015946103259921074,
0.017884839326143265,
0.049050018191337585,
0.008627374656498432,
0.014928266406059265,
0.009499805979430676,
0.0... | 5 | 49 | true | CCC(O)CC1CCCC(CC(O)c2ccccc2)N1 | [M-H]- | Piperidine alkaloids |
239.067307 | -1 | [
176.03500366210938,
179.0709991455078,
192.06700134277344,
193.0260009765625,
194.04600524902344,
207.04100036621094,
209.07000732421875,
222.06500244140625,
239.06700134277344
] | [
0.010999999940395355,
0.017000000923871994,
0.05900000035762787,
0.12800000607967377,
0.1459999978542328,
0.01899999938905239,
0.009999999776482582,
0.009999999776482582,
1
] | 29 | 22 | false | CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | [M-H]- | null |
1,031.994019 | 1 | [
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,
85.06478881835938,... | [
0.27775949239730835,
0.02073732763528824,
0.4449199140071869,
0.2576805055141449,
0.08240070194005966,
0.1395106464624405,
0.13111695647239685,
0.019585253670811653,
0.16359446942806244,
0.0315997377038002,
0.014208909124135971,
0.06605222821235657,
0.753291666507721,
0.07362299412488937,
... | 5 | 49 | true | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC | [M+H]+ | Triacylglycerols |
869.760376 | -1 | [
44.998199462890625,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
73.02950286865234,
75.04515075683594,
83.01384735107422,
97.02950286865234,
99.04515075683594,
101.06079864501953,
111.04515075683594,
113.06079864501953,
115.07644653320312,
123.117919921875... | [
0.036017656326293945,
0.2162724882364273,
0.032478347420692444,
0.02156895399093628,
0.05025815963745117,
0.050674550235271454,
0.02223517745733261,
0.007328447885811329,
0.007036975119262934,
0.005496335681527853,
0.01698867417871952,
0.007453364320099354,
0.01186708826571703,
0.010409726... | 5 | 49 | true | CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC | [M-H]- | Triacylglycerols |
765.696655 | 1 | [
29.0385799407959,
41.03858184814453,
43.054229736328125,
45.03348922729492,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
61.028411865234375,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.02841186523438,... | [
0.008066029287874699,
0.17513912916183472,
0.4540736675262451,
0.011379978619515896,
0.018195459619164467,
0.730256974697113,
0.7600825428962708,
0.04501969739794731,
0.006565372459590435,
0.16607265174388885,
0.015319202095270157,
0.2945663630962372,
0.015756893903017044,
0.83348965644836... | 5 | 49 | true | CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCC(C)C | [M+H]+ | Triacylglycerols |
338.103394 | -1 | [
236.0717010498047,
238.0873565673828,
242.082275390625,
252.06661987304688,
264.0666198730469,
266.082275390625,
268.0979309082031,
278.082275390625,
280.0979309082031,
292.0615234375,
294.0771789550781,
306.0771789550781,
308.09283447265625,
310.1084899902344,
312.0877380371094,
322.0... | [
0.013224821537733078,
0.005134912673383951,
0.0008235237328335643,
0.011044906452298164,
0.0011141791474074125,
0.0718403309583664,
0.004795814398676157,
0.12638667225837708,
0.05013806000351906,
0.5256987810134888,
0.30068305134773254,
0.009155645966529846,
0.15656639635562897,
0.06534902... | 5 | 49 | true | COc1c(O)ccc2c1-c1nccc3c(OC)c(OC)c(OC)c-2c13 | [M-H]- | Aporphine alkaloids |
901.727966 | 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,... | [
0.07121428102254868,
0.008311611600220203,
0.35557958483695984,
0.3225790560245514,
0.03988590091466904,
0.19913440942764282,
0.1265922337770462,
0.24516795575618744,
0.038607191294431686,
0.05193527787923813,
0.2976934015750885,
0.03403334319591522,
0.10505089908838272,
0.0241479370743036... | 5 | 49 | true | CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC | [M+H]+ | Triacylglycerols |
236.092834 | -1 | [
26.003620147705078,
39.02402114868164,
41.00328826904297,
41.039669036865234,
43.01893997192383,
44.998199462890625,
45.03459167480469,
51.02402114868164,
52.01927185058594,
55.01893997192383,
57.03459167480469,
59.013851165771484,
61.02949905395508,
63.02402114868164,
64.01927185058594,... | [
0.00007487271795980632,
0.012503743171691895,
0.03204552084207535,
0.008834980428218842,
0.04230308532714844,
0.03766097500920296,
0.001272836234420538,
0.0028451632242649794,
0.0030697814654558897,
0.1297544240951538,
0.01085654366761446,
0.1820155680179596,
0.011006289161741734,
0.026130... | 5 | 49 | true | COC(=O)c1cncc2c1CC(OC)OC2C | [M-H]- | Pyridine alkaloids |
177.102203 | 1 | [
70.06500244140625,
80.05000305175781,
98.05999755859375,
118.06500244140625,
120.08100128173828,
146.05999755859375,
177.1020050048828
] | [
0.04399999976158142,
1,
0.2919999957084656,
0.032999999821186066,
0.02199999988079071,
0.03500000014901161,
0.08100000023841858
] | 59 | 22 | false | CN1C(=O)CCC1c1cccnc1 | [M+H]+ | Pyridine alkaloids |
819.74469 | -1 | [
44.998199462890625,
47.013851165771484,
59.013851165771484,
61.02949905395508,
71.01384735107422,
73.02950286865234,
75.04515075683594,
85.02950286865234,
87.04515075683594,
99.04515075683594,
101.06079864501953,
113.06079864501953,
115.07644653320312,
117.09210205078125,
127.07644653320... | [
0.018720494583249092,
0.0019127462292090058,
0.1829724907875061,
0.006877746898680925,
0.015871724113821983,
0.043382711708545685,
0.004965000785887241,
0.0026045904960483313,
0.00476151704788208,
0.002523197093978524,
0.0040696728974580765,
0.0026452874299138784,
0.0020755331497639418,
0.... | 5 | 49 | true | CC(C)CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C | [M-H]- | Triacylglycerols |
933.88446 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.10118103027344,
79.05422973632812,
81.06987762451172,
83.04914093017578,... | [
0.3257770240306854,
0.013218987733125687,
0.6545583605766296,
0.02649259753525257,
0.6744414567947388,
0.021958813071250916,
0.11476484686136246,
0.09892390668392181,
0.27448517084121704,
0.039766211062669754,
0.480854332447052,
0.07346916198730469,
0.09952477365732193,
0.6504615545272827,... | 5 | 49 | true | CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C | [M+H]+ | Triacylglycerols |
827.712341 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
69.06987762451172,
71.08553314208984,
73.10118103027344,
79.05422973632812,
81.06987762451172,
83.08553314208984,
85.10118103027344,
87.11682891845703,
91.05422973632812,
93.06987762451172,... | [
0.15129999816417694,
0.01665000058710575,
0.6686999797821045,
0.7120500206947327,
0.08545000106096268,
0.2517000138759613,
0.17395000159740448,
0.07315000146627426,
0.3892500102519989,
0.05065000057220459,
0.10535000264644623,
0.18195000290870667,
0.03970000147819519,
0.1294499933719635,
... | 5 | 49 | true | CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC | [M+H]+ | Triacylglycerols |
993.88446 | 1 | [
43.054229736328125,
45.069881439208984,
55.054229736328125,
57.069881439208984,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.04914093017578,
71.08553314208984,
73.10118103027344,
77.03858184814453,
79.05422973632812,
81.06987762451172,
83.08553314208984,
85.06478881835938,... | [
0.0965946689248085,
0.01614503003656864,
0.5142715573310852,
0.6445338129997253,
0.0658474788069725,
0.14982366561889648,
0.06132907047867775,
0.01482256967574358,
0.3068106770515442,
0.06816177815198898,
0.01746748946607113,
0.1575380265712738,
0.11053559929132462,
0.04672691226005554,
... | 5 | 49 | true | CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC | [M+H]+ | Triacylglycerols |
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