identifier stringlengths 20 20 | mzs stringlengths 5 4.09k | intensities stringlengths 3 6.65k | smiles stringlengths 5 255 | inchikey stringlengths 14 14 | formula stringlengths 5 17 | precursor_formula stringlengths 5 17 | parent_mass float64 59.1 998 | precursor_mz float64 60.1 999 | adduct stringclasses 2
values | instrument_type stringclasses 2
values | collision_energy float64 0 358 ⌀ | fold stringclasses 3
values | simulation_challenge bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0414171 | 72.043739,86.060242,98.058304,99.0634,126.053749,139.022369,144.057098,147.042603,154.017914,154.048767,154.103027,154.333527,154.55249,165.015762,181.002884,182.078461,190.084122,196.057663,196.998672,201.169632,205.039307,206.073822,207.020203,208.030167,208.05954,209.034348,209.102264,214.918655,217.269592,219.09143... | 0.0019527744563354998,0.0016939927337585416,0.001830510039217559,0.001966284516101981,0.001502551208330082,0.0005991411139630165,0.000338087924443632,0.0004624772740203539,0.0009660490857927008,0.009143205110671387,0.00010794717097760488,0.0005972306618902895,0.00016944122301484047,0.0009225326088234697,0.0014531995482... | C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)O)C(=O)N)N(C)C)O | DHPRQBPJLMKORJ | C22H23ClN2O8 | C22H24ClN2O8 | 478.115724 | 479.123 | [M+H]+ | QTOF | null | test | false |
MassSpecGymID0414172 | 72.080132,102.233917,113.082344,113.121498,114.090652,114.112595,114.134094,118.085899,118.137154,126.089401,139.123108,139.169342,139.225815,140.106094,141.110489,141.158218,141.182983,142.087326,142.150116,146.082657,146.136307,157.133179,157.194138,157.558807,157.584396,157.616974,157.780975,158.357529,160.096649,16... | 0.021173783463613503,0.007516001055215398,0.03565001054312051,0.0008714086453920216,0.058990988118436664,0.007452744893686871,0.0009828678907328615,0.15469836739497284,0.0008308780107226252,0.01467511771297636,0.13877041177316185,0.0021278583201433084,0.0008207453520552761,0.06618692215624115,0.04327920247451236,0.0014... | C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC | CEAZRRDELHUEMR | C21H43N5O7 | C21H44N5O7 | 477.317724 | 478.325 | [M+H]+ | QTOF | null | val | false |
MassSpecGymID0414173 | 55.053627,56.455425,58.065819,67.053543,82.065208,82.093773,83.049255,84.080528,86.095802,96.080482,98.096542,99.188652,100.074997,110.09404,111.090546,112.075264,112.295517,113.085518,114.091698,114.136475,118.085648,118.301559,122.096748,126.091431,126.140175,127.092545,128.104538,128.394791,129.110886,139.122955,139... | 0.031731527156456024,0.017878400151027027,0.07332480769615542,0.050489986469225236,0.1767977337910966,0.01091372137521067,0.0757640413075405,0.21961174245476392,0.04886527412143331,0.1501942293291046,0.13389673995963633,0.023516743030610906,0.3045846464014705,0.033618526995952094,0.02930756559466259,0.3535320828217025,... | C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC | CEAZRRDELHUEMR | C21H43N5O7 | C21H44N5O7 | 477.317724 | 478.325 | [M+H]+ | QTOF | null | val | false |
MassSpecGymID0414174 | 55.055058,56.049213,57.05315,58.064835,58.087574,60.044056,68.049843,69.032997,70.064384,70.088676,71.014038,72.044456,72.079834,72.111885,73.053421,80.047791,81.069458,81.473877,82.064667,82.098732,82.136986,83.049057,84.045494,84.082092,85.073921,86.060402,86.095177,96.08049,96.110481,97.317657,98.04744,98.060158,98.... | 0.1514287137530871,0.09596071713375486,0.06401753098585798,0.7245237578143296,0.026991589470889747,0.09152826101299212,0.04923870152629275,0.04041155856412326,0.12726210572609606,0.0034808874309517966,0.07364048318853841,0.1200113371111271,0.11556822789586645,0.003516772868384289,0.0878753761158439,0.010712582792383617... | C[C@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)NC | CEAZRRDELHUEMR | C21H43N5O7 | C21H44N5O7 | 477.317724 | 478.325 | [M+H]+ | QTOF | null | val | false |
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