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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0000234 | 83.048859,91.054352,119.07267,123.041412,134.096268,156.078278,202.084045,216.13858,238.120102,244.133469,266.115662,284.126862,302.137451,384.179535 | 0.13885,0.03196,0.04888,0.03525,1.0,0.19359,0.32984,0.16146999999999997,0.03385,0.09097,0.5392600000000001,0.22026,0.03011,0.18576 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.409482 | 806.3987 | [M+Na]+ | Orbitrap | 60 | test | false |
MassSpecGymID0000235 | 42.685234,42.687553,134.096466,156.078384,202.084106,216.138748,240.136536,244.133316,266.115387,284.126282,294.132538,302.137085,384.178467,402.189178,545.260986,645.314087,806.391235 | 0.01694,0.0181,0.10607,0.0371,0.05331,0.058179999999999996,0.021,0.07783999999999999,0.32704,0.16847,0.016399999999999998,0.026070000000000003,1.0,0.047869999999999996,0.029740000000000003,0.03877,0.02189 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.409482 | 806.3987 | [M+Na]+ | Orbitrap | 45 | test | false |
MassSpecGymID0000236 | 217.579636,223.836243,224.58847,226.693314,228.244705,230.662552,238.118576,241.831665,242.67038,244.131729,247.159622,257.963196,265.467651,266.113739,267.116913,268.12915,268.377655,271.092316,273.545929,275.076752,276.819855,277.29892,277.401337,278.330994,278.407379,281.150391,283.796326,284.124146,285.127686,286.7... | 0.000539591780595451,0.0004881760270442936,0.0005492716232112293,0.0005470915790534833,0.00044104775560943225,0.0005098518461411995,0.0011696951196951875,0.0005112265584882721,0.0005422274930695642,0.0025250050395405053,0.00046745093791363576,0.0007437057162426355,0.0005687819193902284,0.049026027280684135,0.0035581036... | CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.409782 | 806.399 | [M+Na]+ | Orbitrap | null | test | false |
MassSpecGymID0000237 | 73.063644,74.059204,81.069016,82.064301,83.048302,84.05088,91.054169,92.056015,93.07077,101.059319,103.055092,105.032669,105.06955,107.043991,108.079758,110.05703,114.091354,115.054741,117.069527,118.065552,119.073257,120.075317,121.066299,124.075706,125.082237,128.062271,129.055252,129.06955,131.050751,131.086197,132.... | 0.0013568674579027156,0.0019473211464520412,0.00023409569388182583,0.0001637560398907938,0.0041591371432426,0.0002886810405120904,0.0060048319126350435,0.00029156563200068164,0.0004550997802385069,0.001333790725993986,0.00044844303064945024,0.0013238056016104008,0.0016930333121500769,0.00015066443236564904,0.0002469654... | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409724 | 784.417 | [M+H]+ | QTOF | null | test | false |
MassSpecGymID0000238 | 74.058708,83.048409,84.051826,91.052841,98.097549,103.054199,105.067505,110.019363,119.073013,123.041489,124.043213,132.081833,133.088196,134.056274,134.096497,135.064697,135.100037,136.074387,137.080887,138.087006,139.035416,141.052216,142.057983,143.051544,143.087219,144.086227,145.064713,146.096069,147.065796,149.08... | 0.00048097035294189104,0.006089001153265929,0.0003940388526864111,0.0005018490975447356,0.0007410056266318637,0.00043275943358623187,0.00043275943358623187,0.0003268472564190751,0.0013294066108938457,0.006526315949310964,0.00033102300533964404,0.0011779408091386644,0.0010796209027361784,0.0014197546329934273,0.09044937... | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.409782 | 806.399 | [M+Na]+ | QTOF | null | test | false |
MassSpecGymID0000239 | 549.3146,662.3987 | 0.056056056056056056,1.0 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408982 | 662.3982 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000240 | 196.1332,214.1438,640.4168 | 0.2502502502502503,0.0890890890890891,1.0 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000241 | 84.0808,86.0964,186.1489,196.1332,214.1438 | 0.03403403403403404,1.0,0.11911911911911911,0.11511511511511512,0.06006006006006006 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000242 | 218.1135,336.1765,354.1871,449.2595,549.3146,662.3987 | 0.05405405405405406,0.2552552552552553,0.031031031031031032,0.05305305305305305,0.2022022022022022,1.0 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408982 | 662.3982 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000243 | 83.0491,86.0964,123.0417,141.0522,154.0836,168.1383,196.1332,218.1135,236.1241,254.1346,336.1765,354.1871 | 0.11211211211211211,0.5625625625625625,0.08408408408408409,0.0980980980980981,0.06106106106106106,0.33933933933933935,0.3763763763763764,1.0,0.25125125125125125,0.05305305305305305,0.8238238238238238,0.04804804804804805 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408982 | 662.3982 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000244 | 86.0964,168.1383,186.1489,196.1332,214.1438,314.1935 | 1.0,0.04504504504504504,0.46546546546546547,0.991991991991992,0.6476476476476476,0.2802802802802803 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000245 | 86.0964,186.1489,196.1332,214.1438,314.1935,427.2776,527.3327,640.4168 | 0.044044044044044044,0.05405405405405406,1.0,0.5675675675675675,0.05105105105105105,0.09109109109109109,0.17717717717717718,0.057057057057057055 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000246 | 86.0964,168.1383,186.1489,196.1332,214.1438,314.1935,427.2776 | 0.42042042042042044,0.031031031031031032,0.2972972972972973,1.0,0.6086086086086087,0.25925925925925924,0.037037037037037035 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000247 | 72.114098,86.096397,96.186798,196.132904,215.000198,218.114304,221.6035,318.691101,336.17749,662.398315 | 0.07200000000000001,0.14400000000000002,0.06,0.20800000000000002,0.06,0.284,0.07200000000000001,0.068,0.72,1.0 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408782 | 662.398 | [M+Na]+ | null | null | train | false |
MassSpecGymID0000248 | 55.054798,67.673798,73.065201,79.140701,84.080803,86.096497,87.094398,87.0998,88.103203,96.337997,167.089203,168.137695,169.141602,186.148804,187.152405,188.154602,196.133102,197.136505,198.138901,212.373901,214.1436,215.147293,216.1492,232.153702,253.835098,286.390503,290.163513,314.197601,315.200195,316.201599,415.25... | 0.00947368,0.00842105,0.00947368,0.00894737,0.02578947,1.0,0.01736842,0.26842105,0.018947369999999998,0.00894737,0.00842105,0.045789470000000006,0.01526316,0.28421053,0.16842105,0.05789474,0.94736842,0.68421053,0.24210526000000002,0.00894737,0.50526316,0.34736842,0.11578946999999999,0.01,0.00842105,0.00842105,0.0094736... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.409724 | 640.417 | [M+H]+ | null | null | train | false |
MassSpecGymID0000249 | 83.0485,86.0961,108.081299,123.041199,141.051407,154.064301,154.083099,168.139496,169.140503,186.147903,192.136703,196.132996,197.132706,218.114899,219.118698,220.126495,223.094894,232.134094,236.125305,237.127808,250.107803,252.119202,254.136505,294.12381,322.165192,323.165802,336.178894,337.183289,338.184601,354.1901... | 0.00230769,0.011923079999999999,0.0018269199999999999,0.005769229999999999,0.0067307700000000005,0.0013461500000000002,0.00480769,0.01365385,0.0025,0.00138462,0.00119231,0.026923080000000002,0.00111538,0.055769229999999996,0.0075,0.00211538,0.0034615400000000004,0.00128846,0.02115385,0.0016538500000000001,0.00138462,0.... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.410782 | 662.4 | [M+Na]+ | null | null | train | false |
MassSpecGymID0000250 | 72.078735,83.04908,84.052086,86.096039,87.102905,98.096298,100.111771,108.077789,111.117004,121.068703,123.042847,124.042549,126.056824,126.085869,126.129128,130.050232,130.084396,139.035156,140.068527,140.101761,141.053375,142.05336,144.099411,147.078445,152.069611,154.083923,154.122131,162.091721,168.100403,168.13798... | 0.00032348,0.00144973,0.00042999000000000005,0.00521315,0.00047078,0.0005399000000000001,0.0047446300000000005,0.0009200300000000001,0.00029459,0.00028553,0.00520295,0.0002759,0.00029233,0.00029629,0.00045322,0.0005993799999999999,0.00031612000000000003,0.00030366000000000003,0.0008146599999999999,0.00033312,0.00336401... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408782 | 662.398 | [M+Na]+ | null | null | train | false |
MassSpecGymID0000251 | 70.064018,71.073074,72.080696,73.064453,78.480354,83.048508,84.080124,85.085098,85.978241,86.016258,86.095886,86.158791,86.212456,87.098984,87.600075,88.099892,95.086311,96.079628,100.112373,101.059753,101.115639,108.080956,109.089767,110.096718,111.117081,112.075577,113.08004,114.091652,115.096634,121.099297,125.08310... | 0.00067563,0.00109495,0.0009866999999999999,0.00332051,0.00019119000000000002,0.0036520000000000003,0.008835589999999999,0.00086397,0.00037282000000000005,0.00027128,0.49654733,0.00023847,0.0002023,0.024446029999999997,0.00022141999999999998,0.00030435,0.0003506,0.00024984,0.00483557,0.0037556,0.00033071,0.00179952,0.0... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408724 | 640.416 | [M+H]+ | null | null | train | false |
MassSpecGymID0000252 | 83.0491,86.0964,123.0417,141.0522,154.0836,168.1383,196.1332,218.1135,236.1241,254.1346,336.1765,354.1871 | 0.11359946000000001,0.56343854,0.08586314,0.0990361,0.06264963,0.34036124,0.37794205,1.0,0.25273268000000004,0.05475716,0.82426541,0.04970282 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408982 | 662.3982 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000253 | 218.1135,336.1765,354.1871,449.2595,549.3146,662.3987 | 0.05507767,0.25618718,0.032119270000000005,0.05416196,0.20315352,1.0 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408982 | 662.3982 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000254 | 549.3146,662.3987 | 0.05769397,1.0 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408982 | 662.3982 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000256 | 84.0808,86.0964,186.1489,196.1332,214.1438 | 0.03501572,1.0,0.12027528999999999,0.11616691,0.061069319999999996 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000257 | 86.0964,168.1383,186.1489,196.1332,214.1438,314.1935 | 1.0,0.0465136,0.46642901000000003,0.99299646,0.6487200799999999,0.28147103 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000258 | 86.0964,168.1383,186.1489,196.1332,214.1438,314.1935,427.2776 | 0.42113709,0.03233799,0.29842604,1.0,0.60950863,0.26048433,0.03865699 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000259 | 86.0964,186.1489,196.1332,214.1438,314.1935,427.2776,527.3327,640.4168 | 0.04593349,0.05578355,1.0,0.56836692,0.052701250000000005,0.09248996999999999,0.17805393,0.058275509999999996 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000260 | 196.1332,214.1438,640.4168 | 0.25157516999999996,0.09004322999999999,1.0 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408924 | 640.4162 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000261 | 55.054058,70.064926,71.072655,73.064568,83.048767,84.08046,86.096138,86.10199,86.105537,86.108154,100.111984,108.080803,166.086426,168.138397,181.109909,186.148987,196.133316,196.153824,214.143967 | 0.03032,0.0067,0.0127,0.01145,0.0054800000000000005,0.028980000000000002,1.0,0.0218,0.01365,0.00981,0.00879,0.00443,0.01885,0.005560000000000001,0.010169999999999998,0.11746000000000001,0.09034,0.00446,0.055810000000000005 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.409484 | 640.41676 | [M+H]+ | Orbitrap | 60 | train | true |
MassSpecGymID0000262 | 86.096474,168.138596,186.149338,196.133545,214.144287,299.234436,314.19693,327.227783,345.238251,399.289093,414.24939,427.280762,527.332153 | 0.11623,0.02247,0.14085,1.0,0.63408,0.0060799999999999995,0.15273,0.010009999999999998,0.00797,0.00757,0.03418,0.0698,0.03604 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.409484 | 640.41676 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000263 | 196.13324,214.143875,314.195709,427.279633,445.288727,527.331665,640.414856 | 1.0,0.49582,0.015220000000000001,0.06511,0.01598,0.07602,0.08965999999999999 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.409484 | 640.41676 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000264 | 55.054272,69.069901,70.065086,71.072929,83.049141,84.08075,86.096367,86.101349,98.096519,108.078423,112.075836,123.04171,130.086243,141.052307,152.068268,154.083939,154.122269,164.068329,166.086258,168.138504,182.117538,186.149399,190.120605,192.136139,196.133423,204.100006,209.078979,210.072693,214.143738,218.065384,2... | 0.01954,0.00487,0.00905,0.00881,0.11462,0.01155,0.58385,0.010360000000000001,0.02243,0.02434,0.00486,0.08710000000000001,0.012709999999999999,0.09867000000000001,0.00933,0.07075999999999999,0.005,0.00645,0.00529,0.32472999999999996,0.00563,0.0152,0.014419999999999999,0.015009999999999999,0.37597,0.013229999999999999,0.... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.409482 | 662.3987 | [M+Na]+ | Orbitrap | 60 | train | false |
MassSpecGymID0000266 | 171.480103,177.274689,184.229858,186.250015,187.42659,196.132477,196.294144,201.726379,208.763306,208.849731,211.539734,215.433853,215.635345,218.114578,219.117599,220.130325,226.908447,227.396622,228.835419,232.898361,236.125015,237.128448,238.522156,253.994843,254.135696,254.56517,257.537567,259.347931,260.479156,270... | 0.00034069014042450855,0.000845148140542439,0.00045187992382385165,0.00046474556038883405,0.00047984783624100796,0.0038889489298246124,0.00047655785586337834,0.0004658749071998674,0.0004693726397882341,0.00041511707089094703,0.0004319461587832772,0.00037978234998879446,0.0004230306303768696,0.056532063490112874,0.00318... | CC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.409782 | 662.399 | [M+Na]+ | Orbitrap | null | train | false |
MassSpecGymID0000268 | 70.064018,71.073074,72.080696,73.064453,78.480354,83.048508,84.080124,85.085098,85.978241,86.016258,86.095886,86.158791,86.212456,87.098984,87.600075,88.099892,95.086311,96.079628,100.112373,101.059753,101.115639,108.080956,109.089767,110.096718,111.117081,112.075577,113.08004,114.091652,115.096634,121.099297,125.08310... | 0.000675625922849462,0.001094953216457369,0.0009866980494692525,0.0033205140957786945,0.00019119050971648255,0.003651997101138488,0.008835585204438204,0.0008639744114755644,0.000372821493947141,0.0002712838313544685,0.49654733192351863,0.00023847140603826136,0.00020230022852433223,0.024446031957235333,0.000221419279495... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.408724 | 640.416 | [M+H]+ | QTOF | null | train | false |
MassSpecGymID0000269 | 72.078735,83.04908,84.052086,86.096039,87.102905,98.096298,100.111771,108.077789,111.117004,121.068703,123.042847,124.042549,126.056824,126.085869,126.129128,130.050232,130.084396,139.035156,140.068527,140.101761,141.053375,142.05336,144.099411,147.078445,152.069611,154.083923,154.122131,162.091721,168.100403,168.13798... | 0.0003234848896865539,0.001449733507369337,0.0004299912981998151,0.005213148782654412,0.00047078098656659596,0.000539896847410308,0.00474463388988597,0.0009200340820507242,0.00029459219376008414,0.00028552781856746613,0.005202951360562717,0.00027589691992530957,0.0002923260999619296,0.0002962917641087,0.000453218759630... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408782 | 662.398 | [M+Na]+ | QTOF | null | train | false |
MassSpecGymID0000270 | 83.0485,86.0961,108.081299,123.041199,141.051407,154.064301,154.083099,168.139496,169.140503,186.147903,192.136703,196.132996,197.132706,218.114899,219.118698,220.126495,223.094894,232.134094,236.125305,237.127808,250.107803,252.119202,254.136505,294.12381,322.165192,323.165802,336.178894,337.183289,338.184601,354.1901... | 0.002307692307692308,0.011923076923076923,0.001826923076923077,0.0057692307692307696,0.006730769230769231,0.001346153846153846,0.004807692307692308,0.013653846153846154,0.0025,0.0013846153846153845,0.0011923076923076924,0.026923076923076925,0.0011153846153846153,0.05576923076923077,0.0075,0.0021153846153846153,0.003461... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.410782 | 662.4 | [M+Na]+ | QTOF | null | train | false |
MassSpecGymID0000271 | 55.054798,67.673798,73.065201,79.140701,84.080803,86.096497,87.094398,87.0998,88.103203,96.337997,167.089203,168.137695,169.141602,186.148804,187.152405,188.154602,196.133102,197.136505,198.138901,212.373901,214.1436,215.147293,216.1492,232.153702,253.835098,286.390503,290.163513,314.197601,315.200195,316.201599,415.25... | 0.009473684210526316,0.008421052631578947,0.009473684210526316,0.008947368421052631,0.025789473684210525,1.0,0.017368421052631578,0.26842105263157895,0.018947368421052633,0.008947368421052631,0.008421052631578947,0.045789473684210526,0.015263157894736841,0.28421052631578947,0.16842105263157894,0.05789473684210526,0.947... | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H58N3O9 | 639.409724 | 640.417 | [M+H]+ | Orbitrap | null | train | false |
MassSpecGymID0000272 | 72.114098,86.096397,96.186798,196.132904,215.000198,218.114304,221.6035,318.691101,336.17749,662.398315 | 0.072,0.144,0.06,0.208,0.06,0.284,0.072,0.068,0.72,1.0 | CC(C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | MIZMDSVSLSIMSC | C33H57N3O9 | C33H57N3NaO9 | 639.408782 | 662.398 | [M+Na]+ | Orbitrap | null | train | false |
MassSpecGymID0000273 | 57.0705,67.0542,69.0699,70.0651,81.0699,83.0855,85.1012,93.0699,95.0855,97.1012,107.0855,109.1012,111.1168,121.1012,123.1168,127.1118,133.1012,135.1168,137.1325,147.1168,149.1325,151.1481,159.0288,161.1325,163.1481,170.154,177.1638,188.1645,194.1903,203.1795,212.2009,220.206,238.2139,256.2244,301.289,318.3129,336.3234,... | 0.04104104104104104,0.03403403403403404,0.07907907907907907,0.03403403403403404,0.17317317317317318,0.05205205205205205,0.06706706706706707,0.04604604604604605,0.21921921921921922,0.06306306306306306,0.08308308308308308,0.17017017017017017,0.03303303303303303,0.08208208208208208,0.11511511511511512,0.043043043043043044... | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000274 | 57.0705,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,85.0648,85.1012,93.0699,95.0855,97.1012,105.0699,107.0855,109.1012,111.1168,113.0233,119.0855,121.1012,123.1168,127.1118,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,151.1481,159.0288,161.1325,163.1481,165.1638,170.154,175.1481,177.1638,188.1645,189.1638,... | 0.09309309309309309,0.1031031031031031,0.2002002002002002,0.1031031031031031,0.04504504504504504,0.4214214214214214,0.11011011011011011,0.03303303303303303,0.15215215215215216,0.13513513513513514,0.46046046046046046,0.10710710710710711,0.06806806806806807,0.17917917917917917,0.33433433433433435,0.05305305305305305,0.03... | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 35 | val | true |
MassSpecGymID0000275 | 55.055,57.0705,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,84.0808,85.0648,85.1012,91.0542,93.0699,95.0855,97.1012,105.0699,107.0855,109.1012,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,147.1168,151.1481,159.0288,170.154,199.0213,210.1462,238.2142,296.2193,336.3261,376.3183,394.3289 | 0.23323323323323322,0.2682682682682683,0.46146146146146144,0.5825825825825826,0.3113113113113113,0.21621621621621623,1.0,0.1871871871871872,0.043043043043043044,0.035035035035035036,0.05005005005005005,0.10510510510510511,0.26226226226226224,0.9569569569569569,0.14314314314314314,0.16116116116116116,0.24424424424424424... | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 50 | val | false |
MassSpecGymID0000276 | 199.0213,210.1462,296.2193,336.3261,376.3159,394.3265,534.3375,552.348,728.3828 | 0.27927927927927926,0.03303303303303303,0.03303303303303303,0.05205205205205205,1.0,0.5845845845845846,0.04604604604604605,0.27127127127127126,0.04904904904904905 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 35 | val | false |
MassSpecGymID0000277 | 57.0705,58.0651,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,84.0808,85.0284,85.0648,85.1012,91.0542,93.0699,95.0855,96.0808,97.1012,98.0964,105.0699,107.0855,109.1012,110.0964,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,159.0288,161.1325,170.154,194.1903,210.219,238.216... | 0.1971971971971972,0.037037037037037035,0.4674674674674675,0.4804804804804805,0.41041041041041043,0.24524524524524524,1.0,0.17017017017017017,0.07107107107107107,0.08408408408408409,0.05905905905905906,0.2012012012012012,0.1031031031031031,0.37537537537537535,0.9069069069069069,0.03303303303303303,0.0990990990990991,0.... | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 50 | val | true |
MassSpecGymID0000278 | 199.0213,376.3159,394.3265,534.3375,552.348,570.3586,710.3722,728.3828 | 0.14414414414414414,1.0,0.47347347347347346,0.06006006006006006,0.6686686686686687,0.05005005005005005,0.04704704704704705,0.3883883883883884 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 30 | val | false |
MassSpecGymID0000279 | 336.3234,354.334,512.3555,530.3661,670.3797,688.3903,706.4008 | 0.11211211211211211,0.11511511511511512,0.04704704704704705,0.0920920920920921,0.03203203203203203,0.2062062062062062,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000280 | 376.3159,552.348,728.3828 | 0.03403403403403404,0.07807807807807808,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 20 | val | false |
MassSpecGymID0000281 | 55.055,57.0705,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,84.0808,85.0648,85.1012,91.0542,93.0699,95.0855,97.1012,105.0699,107.0855,109.1012,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,147.1168,151.1481,159.0288,170.154,199.0213,210.1462,238.2142,296.2193,336.3261,376.3183,394.3289 | 0.23460738,0.26964562999999997,0.46267773,0.58364016,0.31202407,0.21795018,1.0,0.18828892,0.04452768,0.03614613,0.0510011,0.10645403,0.26398093,0.95772638,0.14426683,0.16219129,0.24512572,0.46154789,0.051399480000000004,0.054273110000000006,0.17056681999999998,0.22251455,0.10419615,0.09937728,0.10344134,0.03527226,0.05... | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 50 | val | false |
MassSpecGymID0000282 | 199.0213,210.1462,296.2193,336.3261,376.3159,394.3265,534.3375,552.348,728.3828 | 0.28033614,0.034564910000000004,0.03461174,0.05382471,1.0,0.58552373,0.04759632,0.27219730999999997,0.050478459999999996 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 35 | val | false |
MassSpecGymID0000283 | 199.0213,376.3159,394.3265,534.3375,552.348,570.3586,710.3722,728.3828 | 0.14563751,1.0,0.47429329000000003,0.06177544,0.66994384,0.05170029,0.04896411,0.38951174 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 30 | val | false |
MassSpecGymID0000284 | 376.3159,552.348,728.3828 | 0.03588452,0.07920666,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 20 | val | false |
MassSpecGymID0000286 | 57.0705,58.0651,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,84.0808,85.0284,85.0648,85.1012,91.0542,93.0699,95.0855,96.0808,97.1012,98.0964,105.0699,107.0855,109.1012,110.0964,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,159.0288,161.1325,170.154,194.1903,210.219,238.216... | 0.19865612,0.03883788,0.46868118000000003,0.48140600999999994,0.41162008,0.24614625,1.0,0.1716374,0.07262276,0.08545786,0.06063562,0.20280455,0.10421597,0.3763143,0.90732309,0.03400557,0.10062049,0.044887550000000005,0.1596337,0.3447479,0.46374313,0.03984752,0.24188724,0.11878548,0.19034322,0.15557907999999998,0.105846... | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 50 | val | true |
MassSpecGymID0000287 | 57.0705,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,85.0648,85.1012,93.0699,95.0855,97.1012,105.0699,107.0855,109.1012,111.1168,113.0233,119.0855,121.1012,123.1168,127.1118,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,151.1481,159.0288,161.1325,163.1481,165.1638,170.154,175.1481,177.1638,188.1645,189.1638,... | 0.09481849,0.10400129,0.20160221,0.10499428,0.0468704,0.42241916,0.11125030000000001,0.03414478,0.15338938000000002,0.13646003,0.46178137999999996,0.10888567,0.06901156,0.18032681,0.33594945000000004,0.054982800000000005,0.03294621,0.06009917,0.1624891,0.20385976,0.05478708,0.08289728,0.14974803,0.06654484,0.05994103,0... | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 35 | val | true |
MassSpecGymID0000288 | 57.0705,67.0542,69.0699,70.0651,81.0699,83.0855,85.1012,93.0699,95.0855,97.1012,107.0855,109.1012,111.1168,121.1012,123.1168,127.1118,133.1012,135.1168,137.1325,147.1168,149.1325,151.1481,159.0288,161.1325,163.1481,170.154,177.1638,188.1645,194.1903,203.1795,212.2009,220.206,238.2139,256.2244,301.289,318.3129,336.3234,... | 0.04202725,0.03539988,0.08043182,0.03541529,0.17403807000000002,0.053159229999999995,0.06841442,0.0471848,0.22011269,0.06417566,0.08471588000000001,0.17174814000000002,0.03441344,0.08357659999999999,0.11618696999999999,0.04405455,0.04794703,0.0852825,0.04900954,0.047180280000000005,0.05828339,0.05862874,0.13204372,0.03... | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000289 | 336.3234,354.334,512.3555,530.3661,670.3797,688.3903,706.4008 | 0.11373461000000001,0.11682568,0.04871981,0.09304095999999999,0.03371543,0.2073443,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000291 | 54.9316,55.0553,55.7132,55.949,62.7537,67.0553,71.0501,79.0552,81.0708,88.1666,91.0542,93.0699,95.0501,95.0855,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,121.1012,128.0621,129.0699,131.0855,133.1012,142.0777,143.0855,144.0934,145.1012,149.0961,155.0855,159.1168,161.0961,185.1359,201.5862,204.2644,221.4227,22... | 0.07707707707707707,0.0890890890890891,0.062062062062062065,0.06506506506506507,0.08208208208208208,0.6686686686686687,0.07607607607607608,0.4674674674674675,0.6216216216216216,0.08308308308308308,0.5945945945945946,0.46046046046046046,1.0,0.41541541541541543,0.9259259259259259,0.17917917917917917,0.1011011011011011,0.... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 55 | train | false |
MassSpecGymID0000292 | 99.0441,105.0699,109.0648,121.0648,123.0804,125.0597,151.039,185.1325,201.1274,203.1431,213.1274,231.138,247.1329,249.0757,249.1485,525.2119,543.2225 | 0.036036036036036036,0.14214214214214213,0.07207207207207207,0.07007007007007007,0.0990990990990991,0.035035035035035036,0.12212212212212212,0.10510510510510511,0.1001001001001001,0.031031031031031032,0.1921921921921922,0.5395395395395396,0.08408408408408409,0.3163163163163163,0.25425425425425424,0.11911911911911911,1.... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000293 | 231.138,261.0757,291.0863,307.0812,335.0737,537.2095,565.2044 | 0.2832832832832833,0.055055055055055056,0.03903903903903904,0.062062062062062065,0.2082082082082082,0.062062062062062065,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000294 | 60.6523,65.8299,69.0344,73.4953,79.0553,81.0708,91.0552,93.0699,95.0491,95.0855,97.0284,99.0441,105.0699,107.0491,107.0855,109.0648,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,123.3092,125.0597,129.0699,131.0855,133.0648,133.1012,139.0754,142.0777,143.0855,145.1012,147.0804,147.1184,151.039,157.1012,159.1168,... | 0.04504504504504504,0.036036036036036036,0.07607607607607608,0.05105105105105105,0.24424424424424424,0.6176176176176176,0.1891891891891892,0.5125125125125125,0.0980980980980981,0.22622622622622623,0.1001001001001001,0.24624624624624625,1.0,0.07107107107107107,0.06806806806806807,0.23123123123123124,0.05405405405405406,... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000295 | 52.5464,53.0397,62.1327,67.0552,69.0344,75.4385,79.0551,81.0347,81.0709,81.9678,83.0501,91.0542,93.0699,95.0491,95.0855,97.0295,99.0441,100.0648,105.0699,107.0491,107.0855,109.0648,115.0542,116.591,117.0699,119.0855,121.0648,123.0441,123.0804,125.0597,125.4863,128.0621,129.0714,131.0855,133.1012,142.0777,143.0855,145.0... | 0.03203203203203203,0.06506506506506507,0.03303303303303303,0.15515515515515516,0.05405405405405406,0.04004004004004004,0.3383383383383383,0.09109109109109109,0.5355355355355356,0.03903903903903904,0.04504504504504504,0.40540540540540543,0.4394394394394394,0.34734734734734735,0.43343343343343343,0.06306306306306306,0.2... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000296 | 231.138,543.2225 | 0.042042042042042045,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000297 | 51.3354,53.2058,54.5259,79.0553,81.0711,83.0504,91.0542,93.0699,95.0501,95.0865,97.0284,99.0441,101.2104,105.0699,105.9327,107.0491,107.0855,107.365,109.0317,109.0648,115.0405,117.0699,119.0491,119.0855,121.0648,121.1012,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0441,135.0804,139.0754,143.0855,149.0597,... | 0.03203203203203203,0.03203203203203203,0.03403403403403404,0.07407407407407407,0.44544544544544545,0.03903903903903904,0.04604604604604605,0.4344344344344344,0.07207207207207207,0.18218218218218218,0.06106106106106106,0.3013013013013013,0.035035035035035036,0.6556556556556556,0.036036036036036036,0.07207207207207207,0... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000298 | 67.0552,79.0553,81.0709,85.5279,93.0699,95.0502,95.0865,105.0699,107.0855,109.0648,119.0855,120.3384,121.0648,121.1012,123.0804,131.0855,133.1012,135.0417,143.0855,145.1012,147.0804,147.1168,149.0961,157.1012,159.1168,161.0961,161.1325,170.109,171.1168,173.1325,175.1481,177.0158,185.1325,189.1274,191.0315,193.0471,203.... | 0.06506506506506507,0.05205205205205205,0.21921921921921922,0.03203203203203203,0.15815815815815815,0.31431431431431434,0.14814814814814814,0.3353353353353353,0.057057057057057055,0.11511511511511512,0.24624624624624625,0.036036036036036036,0.062062062062062065,0.06506506506506507,0.05305305305305305,0.1441441441441441... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 40 | train | false |
MassSpecGymID0000299 | 54.9316,55.0553,55.7132,55.949,62.7537,67.0553,71.0501,79.0552,81.0708,88.1666,91.0542,93.0699,95.0501,95.0855,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,121.1012,128.0621,129.0699,131.0855,133.1012,142.0777,143.0855,144.0934,145.1012,149.0961,155.0855,159.1168,161.0961,185.1359,201.5862,204.2644,221.4227,22... | 0.07827689,0.09089828999999999,0.06386844,0.06696971,0.08341271,0.66926285,0.07748672,0.46854856,0.62276618,0.08448171,0.59521647,0.46121127,1.0,0.41663505,0.9267758,0.18065451,0.10247871,0.17625621,0.8045221600000001,0.31420154,0.12061245,0.0996777,0.08401913999999999,0.63341672,0.13744728,0.19360911000000003,0.396659... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 55 | train | false |
MassSpecGymID0000300 | 67.0552,79.0553,81.0709,85.5279,93.0699,95.0502,95.0865,105.0699,107.0855,109.0648,119.0855,120.3384,121.0648,121.1012,123.0804,131.0855,133.1012,135.0417,143.0855,145.1012,147.0804,147.1168,149.0961,157.1012,159.1168,161.0961,161.1325,170.109,171.1168,173.1325,175.1481,177.0158,185.1325,189.1274,191.0315,193.0471,203.... | 0.06683899,0.05370051,0.22020618,0.033525969999999995,0.15939177000000002,0.31580089,0.14998129999999998,0.33629528999999997,0.058921400000000006,0.1164232,0.24771313,0.03725091,0.06342511,0.06602452,0.05439515,0.14588146,0.17312418000000002,0.03285605,0.11951389000000001,0.14080202,0.1341886,0.11467754,0.12593157,0.14... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 40 | train | false |
MassSpecGymID0000301 | 231.138,261.0757,291.0863,307.0812,335.0737,537.2095,565.2044 | 0.28409149,0.05651176,0.04014205,0.0633859,0.20939247000000002,0.06304314999999999,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000303 | 52.5464,53.0397,62.1327,67.0552,69.0344,75.4385,79.0551,81.0347,81.0709,81.9678,83.0501,91.0542,93.0699,95.0491,95.0855,97.0295,99.0441,100.0648,105.0699,107.0491,107.0855,109.0648,115.0542,116.591,117.0699,119.0855,121.0648,123.0441,123.0804,125.0597,125.4863,128.0621,129.0714,131.0855,133.1012,142.0777,143.0855,145.0... | 0.03358481,0.06687346,0.03473897,0.15604288,0.05587373,0.04140226,0.3392612,0.09208865,0.53626537,0.04001287,0.046087699999999995,0.40676702,0.44052846,0.34825647,0.43446438,0.06412979,0.28601405,0.04146539,1.0,0.07046719,0.20541060000000003,0.10338888,0.0675684,0.0371354,0.07971208,0.19301171,0.24457283,0.085011189999... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000304 | 60.6523,65.8299,69.0344,73.4953,79.0553,81.0708,91.0552,93.0699,95.0491,95.0855,97.0284,99.0441,105.0699,107.0491,107.0855,109.0648,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,123.3092,125.0597,129.0699,131.0855,133.0648,133.1012,139.0754,142.0777,143.0855,145.1012,147.0804,147.1184,151.039,157.1012,159.1168,... | 0.046865569999999995,0.03797221,0.07781345,0.05259295,0.24569847,0.61896247,0.19020886,0.5133693300000001,0.09925483,0.22734388,0.10186021,0.24756284999999997,1.0,0.07280284,0.06997435,0.23293951,0.05594919,0.09035496,0.10746881,0.36943354,0.0648534,0.53459003,0.06023113,0.06591347,0.09794937,0.37048127999999997,0.0500... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000305 | 51.3354,53.2058,54.5259,79.0553,81.0711,83.0504,91.0542,93.0699,95.0501,95.0865,97.0284,99.0441,101.2104,105.0699,105.9327,107.0491,107.0855,107.365,109.0317,109.0648,115.0405,117.0699,119.0491,119.0855,121.0648,121.1012,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0441,135.0804,139.0754,143.0855,149.0597,... | 0.03378745,0.03368019,0.03576369,0.07563786,0.44643088,0.040730890000000006,0.04705267,0.43598720999999996,0.07395952,0.18306793,0.06230273,0.30274068,0.036204770000000004,0.6560772699999999,0.03702194,0.07310536,0.18595583999999998,0.03854664,0.03967808,0.38400868000000005,0.04636786,0.045946600000000004,0.06151453,0.... | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000306 | 99.0441,105.0699,109.0648,121.0648,123.0804,125.0597,151.039,185.1325,201.1274,203.1431,213.1274,231.138,247.1329,249.0757,249.1485,525.2119,543.2225 | 0.03758703,0.14337809999999998,0.07388682,0.07151149,0.10023353,0.036532339999999996,0.12311245,0.10636129,0.10184644000000001,0.03284132,0.19383651000000002,0.54025829,0.08578471,0.31710567,0.25509699,0.12027504,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000307 | 231.138,543.2225 | 0.04365999,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000308 | 57.0706,81.0699,85.1012,95.0855,107.0491,113.0597,113.0961,119.0855,121.2632,123.0804,125.0961,127.1118,133.0648,135.0804,137.0961,147.0804,151.0754,155.1431,167.1431,189.1638,203.1795,213.1638,221.19,231.1744,249.1849,267.1955,279.6932 | 0.03403403403403404,0.06506506506506507,0.04704704704704705,0.043043043043043044,0.2552552552552553,0.06406406406406406,0.23523523523523523,0.2992992992992993,0.03203203203203203,0.06906906906906907,0.04604604604604605,0.17117117117117117,0.16216216216216217,0.05805805805805806,0.06006006006006006,0.1871871871871872,0.... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000309 | 55.0186,57.0706,67.0542,71.0491,72.7288,75.6318,79.0542,79.9468,81.0699,83.0855,84.3005,85.1012,91.0542,93.0699,94.4948,95.0855,97.0648,105.0699,107.0491,109.0648,119.0855,121.7029,123.0804,125.0597,128.6339,131.8267,133.0648,133.1012,135.7872,147.0804,205.1587,242.0745,249.1824,251.6225 | 0.0960960960960961,0.7287287287287287,0.4644644644644645,0.2012012012012012,0.12012012012012012,0.11411411411411411,0.5395395395395396,0.1001001001001001,0.5195195195195195,0.1001001001001001,0.1091091091091091,0.24624624624624625,0.47347347347347346,0.2132132132132132,0.11911911911911911,0.42742742742742745,0.13513513... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 45 | train | true |
MassSpecGymID0000310 | 57.0705,67.0542,71.0491,79.0542,79.9818,81.0699,83.2847,85.1012,86.6458,86.9962,91.0542,93.0699,95.0855,97.0648,99.0441,105.0699,107.0491,109.0648,109.1012,113.0597,113.0961,119.0855,119.9072,121.0648,123.0804,123.1168,125.0597,125.0961,127.1118,133.0648,133.1012,135.0804,137.0961,147.0804,151.0754,155.1431,155.999,161... | 0.47047047047047047,0.2882882882882883,0.12012012012012012,0.35835835835835833,0.07507507507507508,0.1831831831831832,0.07507507507507508,0.5225225225225225,0.07307307307307308,0.07107107107107107,0.11911911911911911,0.15215215215215216,0.5135135135135135,0.08408408408408409,0.12212212212212212,0.14914914914914915,1.0,... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000311 | 54.1058,54.3577,54.7629,57.0706,67.0542,69.0699,70.7227,71.0491,73.2859,75.6932,79.0542,81.0699,84.9591,85.0648,85.1012,91.0542,93.0699,95.0855,97.0648,105.0699,107.0491,109.0648,109.1012,113.0961,117.0699,119.0855,121.0648,123.0804,125.0597,125.0961,127.1118,129.3605,133.0648,133.1012,137.0961,147.0804,155.1431,189.16... | 0.07007007007007007,0.07507507507507508,0.07007007007007007,0.6136136136136137,0.3303303303303303,0.20520520520520522,0.1021021021021021,0.14714714714714713,0.08508508508508508,0.07607607607607608,0.3063063063063063,0.22022022022022023,0.08508508508508508,0.0990990990990991,0.4134134134134134,0.44144144144144143,0.1421... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000312 | 81.0699,95.0855,107.0491,113.0961,119.0855,123.0804,125.0961,127.1118,133.0648,135.0804,147.0804,155.1431,189.1638,203.1795,213.1638,221.19,231.1744,249.1849,267.1955 | 0.04004004004004004,0.036036036036036036,0.15215215215215216,0.15215215215215216,0.2092092092092092,0.03903903903903904,0.04804804804804805,0.13713713713713713,0.09009009009009009,0.044044044044044044,0.13913913913913914,0.10510510510510511,0.17417417417417416,0.16116116116116116,0.08708708708708708,0.16616616616616617... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000313 | 55.0186,57.0706,67.0542,71.0491,72.7288,75.6318,79.0542,79.9468,81.0699,83.0855,84.3005,85.1012,91.0542,93.0699,94.4948,95.0855,97.0648,105.0699,107.0491,109.0648,119.0855,121.7029,123.0804,125.0597,128.6339,131.8267,133.0648,133.1012,135.7872,147.0804,205.1587,242.0745,249.1824,251.6225 | 0.09772104000000001,0.7291386900000001,0.46504743,0.2024231,0.12175566,0.11531634,0.5404402,0.10131583,0.5204339099999999,0.10180309,0.11089071,0.24718577,0.47418598,0.21433921,0.12003353,0.42867467,0.13686299999999998,0.22501054,1.0,0.10998042,0.5064654399999999,0.10778088000000001,0.18122077999999997,0.12340747,0.109... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 45 | train | true |
MassSpecGymID0000314 | 54.1058,54.3577,54.7629,57.0706,67.0542,69.0699,70.7227,71.0491,73.2859,75.6932,79.0542,81.0699,84.9591,85.0648,85.1012,91.0542,93.0699,95.0855,97.0648,105.0699,107.0491,109.0648,109.1012,113.0961,117.0699,119.0855,121.0648,123.0804,125.0597,125.0961,127.1118,129.3605,133.0648,133.1012,137.0961,147.0804,155.1431,189.16... | 0.07190252,0.07690762000000001,0.07194273,0.6142787,0.33129893000000005,0.20603869,0.10362187,0.14873004,0.08657519000000001,0.07718763000000001,0.30776865999999997,0.22163881,0.08621276,0.10085556999999999,0.41426201,0.44234662999999996,0.14349043,0.36826197,0.08935172,0.15832996,1.0,0.15958075,0.10546398,0.16411067,0... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000315 | 57.0705,67.0542,71.0491,79.0542,79.9818,81.0699,83.2847,85.1012,86.6458,86.9962,91.0542,93.0699,95.0855,97.0648,99.0441,105.0699,107.0491,109.0648,109.1012,113.0597,113.0961,119.0855,119.9072,121.0648,123.0804,123.1168,125.0597,125.0961,127.1118,133.0648,133.1012,135.0804,137.0961,147.0804,151.0754,155.1431,155.999,161... | 0.47113442,0.2895177,0.12134284,0.35999126,0.07615281,0.18445635,0.07666373,0.52366079,0.07455294999999999,0.07231124,0.12012112999999999,0.1534702,0.51400114,0.08573325999999999,0.12331447000000001,0.15045074,1.0,0.08521355,0.3462864,0.14659717,0.39632974,0.73565558,0.07901983,0.08327204,0.48230725,0.12342127,0.093784... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000316 | 57.0706,81.0699,85.1012,95.0855,107.0491,113.0597,113.0961,119.0855,121.2632,123.0804,125.0961,127.1118,133.0648,135.0804,137.0961,147.0804,151.0754,155.1431,167.1431,189.1638,203.1795,213.1638,221.19,231.1744,249.1849,267.1955,279.6932 | 0.0356212,0.06639602,0.048506539999999994,0.04480707,0.25690744,0.06528243,0.23697738999999998,0.30058764,0.033229220000000004,0.07021176999999999,0.04730594,0.17230497,0.16334677,0.059192720000000004,0.06103866,0.18867954999999997,0.04209927,0.14812424,0.04044806,0.16044271,0.2470741,0.15209825999999999,0.182921079999... | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000317 | 81.0699,95.0855,107.0491,113.0961,119.0855,123.0804,125.0961,127.1118,133.0648,135.0804,147.0804,155.1431,189.1638,203.1795,213.1638,221.19,231.1744,249.1849,267.1955 | 0.04167474,0.037551,0.15392412,0.15302993,0.21001344,0.04045804,0.04999647,0.13815111,0.09185384,0.04577386,0.14005961,0.10678857000000001,0.17594591999999998,0.16289571,0.08842629,0.16707247,0.3671523,0.9616538699999999,1.0 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000318 | 67.0542,69.0335,79.0542,81.0699,83.0491,85.0284,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,111.0441,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0546,141.0699,142.0777,143.0703,143.0855,145.064... | 0.044044044044044044,0.06806806806806807,0.12412412412412413,0.3003003003003003,0.036036036036036036,0.037037037037037035,0.07307307307307308,0.2652652652652653,0.2832832832832833,0.14814814814814814,0.2502502502502503,1.0,0.12412412412412413,0.3383383383383383,0.2802802802802803,0.04004004004004004,0.22722722722722724... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000319 | 67.0542,69.0335,69.0699,79.0542,81.0699,83.0491,85.0284,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,128.0621,129.0699,130.0777,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0699,142.0777,143.0855,144.0934... | 0.1001001001001001,0.07307307307307308,0.031031031031031032,0.24424424424424424,0.3283283283283283,0.056056056056056056,0.035035035035035036,0.21421421421421422,0.3103103103103103,0.3023023023023023,0.22822822822822822,0.24324324324324326,1.0,0.12012012012012012,0.2672672672672673,0.24024024024024024,0.1211211211211211... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000320 | 81.0699,93.0699,95.0491,97.0648,105.0699,107.0491,107.0855,109.0648,113.0597,119.0855,121.0648,123.0804,125.0597,131.0855,137.0597,141.0546,143.0703,143.0855,145.1012,147.0804,155.0703,157.1012,159.0804,159.1168,161.0961,163.1118,167.0703,169.1012,171.1168,173.0961,173.1325,175.1118,181.1012,183.1168,185.0808,187.1118,... | 0.07007007007007007,0.07507507507507508,0.06706706706706707,0.06606606606606606,0.43543543543543545,0.03403403403403404,0.13513513513513514,0.1011011011011011,0.08708708708708708,0.04504504504504504,0.12312312312312312,0.22722722722722724,0.2022022022022022,0.056056056056056056,0.03903903903903904,0.03403403403403404,0... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000321 | 52.4519,66.9538,67.0542,77.3269,78.3036,79.0542,81.0699,83.1464,91.0542,93.0699,95.0491,95.0855,105.0699,106.8244,107.0855,117.0699,119.0855,121.0648,130.4548,131.0855,142.7051,147.0804,159.0804,159.1168,175.1118,206.9089,212.5135,247.1329,281.8197,389.1571 | 0.13213213213213212,0.14914914914914915,0.21021021021021022,0.14314314314314314,0.13613613613613615,0.21021021021021022,0.1831831831831832,0.13513513513513514,0.34634634634634637,0.2772772772772773,1.0,0.7577577577577578,0.7697697697697697,0.15915915915915915,0.6076076076076076,0.18618618618618618,0.3103103103103103,0.... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.167282 | 389.1565 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000322 | 69.0335,79.0542,81.0699,83.0491,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,111.0441,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0546,141.0699,142.0777,143.0703,143.0855,145.0648,145.1012,147.0... | 0.05205205205205205,0.08108108108108109,0.25825825825825827,0.044044044044044044,0.06506506506506507,0.24624624624624625,0.22822822822822822,0.12712712712712712,0.24424424424424424,1.0,0.0920920920920921,0.31931931931931934,0.26926926926926925,0.03903903903903904,0.21921921921921922,0.04604604604604605,0.04004004004004... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000323 | 105.0699,107.0855,109.0648,123.0804,125.0597,157.1012,159.1168,161.0961,171.1168,173.1325,175.1118,183.1168,185.0808,187.1118,199.1118,201.1274,211.1118,217.1223,219.138,229.1223,247.1329,265.1434,277.1434,289.1434,307.154,325.1646,349.1646,367.1751 | 0.2022022022022022,0.05405405405405406,0.037037037037037035,0.07307307307307308,0.0890890890890891,0.055055055055055056,0.04004004004004004,0.05205205205205205,0.04104104104104104,0.05105105105105105,0.04804804804804805,0.08408408408408409,0.07807807807807808,0.056056056056056056,0.12012012012012012,0.24624624624624625... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000324 | 96.281822,96.96373,96.993744,98.103737,99.578178,99.809998,100.801201,101.476158,101.884575,104.087006,105.977112,106.193405,108.680717,109.536148,111.141724,114.484917,114.757957,115.27639,115.739807,116.028358,116.048058,119.084732,119.50132,120.437767,123.425613,128.775696,128.777908,134.342102,138.918564,141.051468... | 0.0017230599999999998,0.00198089,0.00188067,0.0018531300000000001,0.00232407,0.00208794,0.00194078,0.0017877799999999999,0.00179273,0.0018143500000000002,0.0019631,0.00329001,0.00204422,0.00203592,0.0019598199999999997,0.00178587,0.00184778,0.00187292,0.0021451,0.00201698,0.00209384,0.00334404,0.00193359,0.00245768,0.0... | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.168782 | 389.158 | [M+Na]+ | null | null | train | false |
MassSpecGymID0000325 | 91.775932,94.795448,95.503632,96.363907,100.739761,101.978462,103.084229,104.469627,106.083824,108.60083,110.229462,116.46566,121.064163,123.079834,124.677277,125.059128,126.466194,126.921425,128.061478,131.084961,131.819153,133.100601,133.364136,133.73381,134.688721,135.869659,139.074814,140.874115,143.084641,143.5251... | 0.00203594,0.00225156,0.0019320300000000002,0.00257054,0.00266191,0.0018309700000000001,0.0020047,0.0025150299999999997,0.00236504,0.0021989600000000002,0.00198999,0.00213511,0.00957938,0.05361666,0.00188026,0.0070585,0.00208356,0.00198932,0.0030578800000000002,0.00339808,0.0018923899999999999,0.0089675,0.0021981600000... | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167724 | 367.175 | [M+H]+ | null | null | train | false |
MassSpecGymID0000326 | 52.4519,66.9538,67.0542,77.3269,78.3036,79.0542,81.0699,83.1464,91.0542,93.0699,95.0491,95.0855,105.0699,106.8244,107.0855,117.0699,119.0855,121.0648,130.4548,131.0855,142.7051,147.0804,159.0804,159.1168,175.1118,206.9089,212.5135,247.1329,281.8197,389.1571 | 0.13398506,0.15029671,0.21192879,0.14471125,0.13792021,0.2110826,0.18418544,0.13692885,0.34797790999999995,0.27855559,1.0,0.75816287,0.7704907799999999,0.16046639,0.60859788,0.18743784000000002,0.31155294,0.2014847,0.17216117,0.29542987,0.18132873,0.378895,0.19968461999999998,0.29807248999999997,0.31225399,0.1810322499... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.167282 | 389.1565 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000328 | 67.0542,69.0335,69.0699,79.0542,81.0699,83.0491,85.0284,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,128.0621,129.0699,130.0777,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0699,142.0777,143.0855,144.0934... | 0.10163399999999999,0.07465376,0.03280607,0.24519674,0.3297479,0.05714262,0.03691088,0.21571386,0.31187180999999997,0.30353234,0.22988243,0.24433197,1.0,0.12129896999999999,0.2685062,0.24179502,0.12226889,0.12112458999999999,0.03301377,0.23376659,0.27365205,0.050421240000000006,0.28589047,0.21652276,0.08462324,0.143656... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000329 | 67.0542,69.0335,79.0542,81.0699,83.0491,85.0284,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,111.0441,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0546,141.0699,142.0777,143.0703,143.0855,145.064... | 0.045947129999999996,0.06910991,0.12595337,0.30109468,0.03758937,0.0383467,0.07417172,0.2666231,0.2841341,0.14966764,0.25182168,1.0,0.12533587000000002,0.33961160999999995,0.28148596000000004,0.04194336,0.22813714999999998,0.0680703,0.04378519,0.17120085,0.34668796999999996,0.0660599,0.51745173,0.4057884,0.091653199999... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000330 | 69.0335,79.0542,81.0699,83.0491,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,111.0441,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0546,141.0699,142.0777,143.0703,143.0855,145.0648,145.1012,147.0... | 0.05300987,0.08234451999999999,0.25932842,0.045784570000000004,0.06608855,0.24717924,0.22995148,0.12882545,0.24553434,1.0,0.09365775,0.32005162,0.27089428000000004,0.04086602,0.22062094,0.04748723,0.041941240000000005,0.15075977,0.33372883999999997,0.0618768,0.58192361,0.42832536,0.06662823999999999,0.21247267999999997... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000331 | 81.0699,93.0699,95.0491,97.0648,105.0699,107.0491,107.0855,109.0648,113.0597,119.0855,121.0648,123.0804,125.0597,131.0855,137.0597,141.0546,143.0703,143.0855,145.1012,147.0804,155.0703,157.1012,159.0804,159.1168,161.0961,163.1118,167.0703,169.1012,171.1168,173.0961,173.1325,175.1118,181.1012,183.1168,185.0808,187.1118,... | 0.07188418,0.07647814,0.06851973,0.06748261,0.43618819999999997,0.03505763,0.13603457,0.10267561,0.08837615,0.04659625,0.1247349,0.22887038,0.20358217,0.057671219999999995,0.04023393,0.03540463,0.0569555,0.07148122,0.06240448,0.03554293,0.0555109,0.14913733,0.04876973,0.11244827,0.12175076000000001,0.06202726,0.0513642... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000332 | 105.0699,107.0855,109.0648,123.0804,125.0597,157.1012,159.1168,161.0961,171.1168,173.1325,175.1118,183.1168,185.0808,187.1118,199.1118,201.1274,211.1118,217.1223,219.138,229.1223,247.1329,265.1434,277.1434,289.1434,307.154,325.1646,349.1646,367.1751 | 0.20388898,0.05530622,0.038036810000000004,0.07407147,0.09025582,0.05642233,0.04188948,0.05344847,0.04213966,0.05277782,0.0498737,0.08516320000000001,0.07918616,0.057387249999999994,0.12149001,0.2470746,0.12345924999999999,0.10669787,0.08007367,0.42218403000000004,0.45910871999999997,0.11327651,0.03597319,0.29017138,1.... | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000333 | 58.035561,60.539188,66.105438,72.278687,84.037949,100.88102,105.267082,130.052307,146.228058,172.602814,185.404343,212.65715,247.133621,329.13504,389.156555 | 0.00034403833283814313,0.00032302586504138315,0.00033195344203275264,0.00035394576584076053,0.0003752848523079365,0.00033336878960455515,0.0003657040379757351,0.00039814815923705363,0.0003515505622577102,0.0003510061978070169,0.0003177999663147278,0.00042950355159698567,0.0013446890661025018,0.00039858365079760823,1.0 | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.167782 | 389.157 | [M+Na]+ | Orbitrap | null | train | false |
MassSpecGymID0000335 | 91.775932,94.795448,95.503632,96.363907,100.739761,101.978462,103.084229,104.469627,106.083824,108.60083,110.229462,116.46566,121.064163,123.079834,124.677277,125.059128,126.466194,126.921425,128.061478,131.084961,131.819153,133.100601,133.364136,133.73381,134.688721,135.869659,139.074814,140.874115,143.084641,143.5251... | 0.0020359435858965714,0.0022515589163627442,0.0019320337380299933,0.002570539349100614,0.0026619088835256924,0.0018309732572399518,0.002004697609304225,0.0025150280420178483,0.0023650435345113937,0.0021989596433199515,0.00198999457570375,0.002135110011962935,0.009579378798304531,0.053616655141451475,0.00188026444599941... | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167724 | 367.175 | [M+H]+ | Orbitrap | null | train | false |
MassSpecGymID0000336 | 96.281822,96.96373,96.993744,98.103737,99.578178,99.809998,100.801201,101.476158,101.884575,104.087006,105.977112,106.193405,108.680717,109.536148,111.141724,114.484917,114.757957,115.27639,115.739807,116.028358,116.048058,119.084732,119.50132,120.437767,123.425613,128.775696,128.777908,134.342102,138.918564,141.051468... | 0.0017230615364399262,0.001980893547806059,0.0018806699123542026,0.001853130066826384,0.0023240702149456955,0.0020879439020583144,0.0019407823328163435,0.0017877798962022268,0.001792725795329439,0.0018143503173212823,0.001963102134951087,0.003290009261689647,0.002044221239799334,0.0020359179833088605,0.0019598158205038... | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.168782 | 389.158 | [M+Na]+ | Orbitrap | null | train | false |
MassSpecGymID0000337 | 105.0335,132.0444,165.0699,182.0964,192.0808,220.0757,238.0863 | 0.07707707707707707,0.28428428428428426,0.1871871871871872,0.042042042042042045,0.6686686686686687,0.13013013013013014,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.078424 | 238.0857 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000338 | 132.0444,192.0808,238.0863 | 0.03303303303303303,0.04804804804804805,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.078424 | 238.0857 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000339 | 56.0494,105.034,132.0443,192.0808,220.0765,238.086 | 0.001001001001001001,0.001001001001001001,0.004004004004004004,0.006006006006006006,0.003003003003003003,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.079024 | 238.0863 | [M+H]+ | Orbitrap | 23.80863 | train | true |
MassSpecGymID0000340 | 105.0334,132.0443,192.0808,220.0757,238.086 | 0.004004004004004004,0.03403403403403404,0.09509509509509509,0.03403403403403404,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.079024 | 238.0863 | [M+H]+ | Orbitrap | 28.570356 | train | true |
MassSpecGymID0000342 | 105.0335,132.0444,165.0699,182.0964,192.0808,220.0757,238.0863 | 0.07897731000000001,0.28542422,0.18840632,0.04388969,0.6692331,0.13187779,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.078424 | 238.0857 | [M+H]+ | Orbitrap | 50 | train | true |
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