identifier
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| mzs
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4.09k
| intensities
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6.65k
| smiles
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255
| inchikey
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| formula
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17
| precursor_formula
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| parent_mass
float64 59.1
998
| precursor_mz
float64 60.1
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| adduct
stringclasses 2
values | instrument_type
stringclasses 2
values | collision_energy
float64 0
358
⌀ | fold
stringclasses 3
values | simulation_challenge
bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0414171 | 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| 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 | 72.080132,102.233917,113.082344,113.121498,114.090652,114.112595,114.134094,118.085899,118.137154,126.089401,139.123108,139.169342,139.225815,140.106094,141.110489,141.158218,141.182983,142.087326,142.150116,146.082657,146.136307,157.133179,157.194138,157.558807,157.584396,157.616974,157.780975,158.357529,160.096649,160.153854,160.562805,160.580368,160.619446,160.796082,161.096664,163.108047,163.143616,163.200394,163.355927,164.111481,168.616699,208.534805,227.139679,270.177032,302.207123,319.857208,322.197357,322.287872,344.310791,441.621979,460.031311,461.156616,461.296295,461.380341,461.444122,462.299713,478.198273,478.316864,710.736328 | 0.021173783463613503,0.007516001055215398,0.03565001054312051,0.0008714086453920216,0.058990988118436664,0.007452744893686871,0.0009828678907328615,0.15469836739497284,0.0008308780107226252,0.01467511771297636,0.13877041177316185,0.0021278583201433084,0.0008207453520552761,0.06618692215624115,0.04327920247451236,0.0014861233252520458,0.00484439946623372,0.037774724658748704,0.001979245938981342,0.042394568845150256,0.0008470902645903837,1.0,0.008114138867618179,0.004225994391025778,0.01055601995268542,0.0013027703537670146,0.005725392471867282,0.01343215258037958,0.5103593372660703,0.0043868450783874375,0.007967794256527234,0.0008146657568548667,0.002168388954812705,0.0032639081779133024,0.007135080694421701,0.19075709566724616,0.006525432181772812,0.002131718295666683,0.0045863308636962755,0.02837207751921352,0.0013027703537670146,0.008592908286630731,0.00853312106106229,0.01621989048782041,0.0388533951348947,0.0030862118239252706,0.30594086493374356,0.002431838080163781,0.004914872836816557,0.0034052269903052414,0.004869202917671081,0.003414109846321925,0.1445021322119588,0.002433030167190677,0.0009808413589993917,0.04976887350458114,0.005048859171029186,0.00998109679084096,0.0030162898320964765 | 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 | 55.053627,56.455425,58.065819,67.053543,82.065208,82.093773,83.049255,84.080528,86.095802,96.080482,98.096542,99.188652,100.074997,110.09404,111.090546,112.075264,112.295517,113.085518,114.091698,114.136475,118.085648,118.301559,122.096748,126.091431,126.140175,127.092545,128.104538,128.394791,129.110886,139.122955,139.168198,139.324173,140.107071,140.43277,142.085495,142.119446,155.366013,157.132889,157.188385,157.414001,160.097534,160.1418,160.160309,163.10585,163.161118,169.095856,170.141525,206.941345,227.138947,283.166901,290.659119,292.913971,302.20343,321.799164,326.211182,338.749847 | 0.031731527156456024,0.017878400151027027,0.07332480769615542,0.050489986469225236,0.1767977337910966,0.01091372137521067,0.0757640413075405,0.21961174245476392,0.04886527412143331,0.1501942293291046,0.13389673995963633,0.023516743030610906,0.3045846464014705,0.033618526995952094,0.02930756559466259,0.3535320828217025,0.008676294840470094,0.030139739576911257,0.27575310306722167,0.003143949723750513,0.22080446606646176,0.006820777999206118,0.17301006319304538,0.11074050229166423,0.004316014015029766,0.03429926377711812,0.009548639625162036,0.011092912981084519,0.04355927848638605,0.7965022516895225,0.013602504260936144,0.010285523543316619,0.4192801305704818,0.02623488012365583,0.221431142448082,0.02537378973284267,0.011756243167060912,1.0,0.009425141421470025,0.004230498505342435,0.5181637659230047,0.010210878191593704,0.003928679423937351,0.4664010475662774,0.010209033150935793,0.03612034900790856,0.0883803863875381,0.0071550490793231844,0.01988485309307979,0.07007126884321199,0.010061159428091208,0.027408793882274036,0.020515963681098856,0.06326479389311764,0.05451807321329297,0.041064305878004415 | 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 | 55.055058,56.049213,57.05315,58.064835,58.087574,60.044056,68.049843,69.032997,70.064384,70.088676,71.014038,72.044456,72.079834,72.111885,73.053421,80.047791,81.069458,81.473877,82.064667,82.098732,82.136986,83.049057,84.045494,84.082092,85.073921,86.060402,86.095177,96.08049,96.110481,97.317657,98.04744,98.060158,98.096619,98.130112,98.193939,99.06736,99.099236,99.146866,100.075394,100.114151,102.055168,102.096336,111.090248,112.075653,112.111366,112.250801,114.091164,118.085808,118.127579,118.334145,122.095154,126.091499,126.134331,126.153831,128.106781,139.122101,139.160172,140.106705,140.126007,142.084488,157.133194,157.182922,157.461395,160.101089,163.107788,172.097076,187.102386,212.818848,235.499939,271.161499,302.203339,335.094849,352.776978,384.846069,1159.69751,1325.255615,1717.562378 | 0.1514287137530871,0.09596071713375486,0.06401753098585798,0.7245237578143296,0.026991589470889747,0.09152826101299212,0.04923870152629275,0.04041155856412326,0.12726210572609606,0.0034808874309517966,0.07364048318853841,0.1200113371111271,0.11556822789586645,0.003516772868384289,0.0878753761158439,0.010712582792383617,0.11289349217557712,0.0190052773319505,0.38818658427526403,0.010939932253943931,0.0061244481798677615,0.0913605738184566,0.08634638145522722,0.2346736764694497,0.07843121549745814,0.18667981263350716,0.08091087625736343,0.2539997719087147,0.005748194822974565,0.008827817608393216,0.04810191460096826,0.058409117118770476,0.3775167993168129,0.007535941860823477,0.023436451911971627,0.02083312821217297,0.16800843408144053,0.0034450019935193038,1.0,0.010947169628965315,0.23438808235918496,0.010717783597059834,0.34958625905008056,0.7642209016258759,0.1474891478475452,0.039887062178112935,0.3707624520441081,0.2535248330247151,0.005172287523880955,0.008650501059118782,0.08709892434153456,0.9047615912667234,0.010406776855422897,0.019172184807701515,0.17056393943106815,0.5679035184978958,0.01665506481861969,0.048445340533865205,0.10139531112859136,0.21732704529980798,0.6289206066241542,0.00574166998919884,0.059866389134550065,0.020252964038949366,0.09958821294037784,0.03220461758834606,0.014449097983759531,0.0654714998188928,0.005759612707915086,0.07387673510941697,0.023295915352314005,0.02369037037723996,0.011582715080069736,0.07175704088531351,0.01959344883814104,0.009853116230869437,0.00906957234578943 | 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 |