Datasets:
roman-bushuiev
/
MassSpecGym

Dataset card Viewer Files Community
8
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
MassSpecGymID0000343
132.0444,192.0808,238.0863
0.03464536,0.04977441,1.0
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
MassSpecGymID0000345
66.1815,69.0335,70.2179,84.0733,93.0699,95.0491,97.0648,105.0699,107.0491,109.0648,117.0699,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,139.0754,143.0855,145.1012,147.0804,157.1012,159.0804,159.1168,161.0961,163.0754,169.1012,171.0804,171.1168,173.0961,175.0754,175.1118,177.0891,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,209.0961,215.1067,215.7418,217.1223,227.1067,233.1172,245.1172,263.1278,323.1489,324.1779
0.03903903903903904,0.04804804804804805,0.043043043043043044,0.03903903903903904,0.2132132132132132,0.1781781781781782,0.19519519519519518,0.0960960960960961,0.1001001001001001,0.0980980980980981,0.04704704704704705,0.05805805805805806,1.0,0.04504504504504504,0.1991991991991992,0.08208208208208208,0.06506506506506507,0.06306306306306306,0.1931931931931932,0.1871871871871872,0.07107107107107107,0.2032032032032032,0.0980980980980981,0.11411411411411411,0.17517517517517517,0.05405405405405406,0.1061061061061061,0.04604604604604605,0.1781781781781782,0.34934934934934936,0.05005005005005005,0.07607607607607608,0.04504504504504504,0.08308308308308308,0.29429429429429427,0.3023023023023023,0.1091091091091091,0.1891891891891892,0.4394394394394394,0.4874874874874875,0.23623623623623624,0.0960960960960961,0.5135135135135135,0.04804804804804805,0.26326326326326327,0.3983983983983984,0.1111111111111111,0.45345345345345345,0.38538538538538536,0.06906906906906907,0.04804804804804805
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000346
60.8855,66.3954,67.0542,79.0542,81.0699,91.0542,93.0699,95.0491,97.0648,105.0699,107.0491,109.0648,119.0855,121.0648,123.0441,123.0804,125.0597,128.0621,131.0855,133.0648,133.1012,135.0804,141.0699,142.0777,143.0855,145.0648,145.1012,147.0804,156.0934,157.1012,158.0726,159.0804,159.1168,169.1012,171.1168,173.0961,175.1118,184.0883,185.0961,187.1118,197.0961,199.1118,216.4486,240.8241
0.04704704704704705,0.05005005005005005,0.0890890890890891,0.12112112112112113,0.07507507507507508,0.07207207207207207,0.24524524524524524,0.22422422422422422,0.26326326326326327,0.3433433433433433,0.0970970970970971,0.25725725725725723,0.14514514514514515,1.0,0.08408408408408409,0.08408408408408409,0.0980980980980981,0.14014014014014015,0.23423423423423423,0.1031031031031031,0.07007007007007007,0.06006006006006006,0.06306306306306306,0.10810810810810811,0.34634634634634637,0.08808808808808809,0.3383383383383383,0.08008008008008008,0.1091091091091091,0.27927927927927926,0.11911911911911911,0.22822822822822822,0.13713713713713713,0.11811811811811812,0.07807807807807808,0.27627627627627627,0.12112112112112113,0.1061061061061061,0.08208208208208208,0.12512512512512514,0.0970970970970971,0.07607607607607608,0.06506506506506507,0.07007007007007007
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
50
train
true
MassSpecGymID0000347
50.0091,50.2367,53.7868,57.4392,59.5561,69.0342,72.115,77.683,79.0542,91.0542,93.0699,95.0491,97.0648,105.0699,106.3345,107.0491,109.0648,115.5105,119.0855,121.0648,123.0441,125.0597,133.0648,137.443,143.0855,145.1012,147.0804,149.0597,156.0934,157.1012,159.0804,159.1168,161.0961,162.2567,163.0754,169.1012,171.0804,171.1168,173.0961,173.5608,175.1118,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,209.0961,215.1067,217.1223,227.1067,245.1172,263.1278,301.3207,338.4549
0.04104104104104104,0.043043043043043044,0.04604604604604605,0.04704704704704705,0.04604604604604605,0.06706706706706707,0.04704704704704705,0.04704704704704705,0.11311311311311312,0.06306306306306306,0.1891891891891892,0.13513513513513514,0.2732732732732733,0.06906906906906907,0.055055055055055056,0.12212212212212212,0.12312312312312312,0.05305305305305305,0.1011011011011011,1.0,0.056056056056056056,0.32232232232232233,0.06006006006006006,0.06606606606606606,0.25625625625625625,0.24924924924924924,0.12712712712712712,0.07007007007007007,0.07707707707707707,0.24024024024024024,0.13413413413413414,0.25125125125125125,0.09309309309309309,0.05005005005005005,0.07607607607607608,0.24824824824824826,0.13013013013013014,0.11411411411411411,0.44844844844844844,0.055055055055055056,0.12612612612612611,0.07707707707707707,0.2682682682682683,0.4944944944944945,0.08408408408408409,0.07007007007007007,0.45845845845845845,0.4444444444444444,0.12412412412412413,0.08808808808808809,0.4754754754754755,0.22722722722722724,0.24224224224224225,0.3813813813813814,0.23023023023023023,0.055055055055055056,0.06806806806806807
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
35
train
true
MassSpecGymID0000348
75.9574,83.6886,87.9703,95.0491,97.0648,105.0699,107.0491,109.0648,115.2079,121.0648,125.0597,131.0855,137.0597,145.1012,157.1012,159.0804,159.1168,163.0754,171.1168,173.0961,175.1118,179.1067,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,205.1223,209.0961,215.1067,217.1223,227.1067,233.1172,235.1329,245.1172,245.1383,263.1278,275.1278,280.265,281.1384,287.1278,305.1384,306.1417,323.1489,365.1595,383.17
0.03303303303303303,0.03803803803803804,0.035035035035035036,0.05405405405405406,0.07807807807807808,0.04504504504504504,0.04704704704704705,0.0940940940940941,0.04804804804804805,0.8218218218218218,0.27627627627627627,0.057057057057057055,0.06406406406406406,0.06806806806806807,0.0970970970970971,0.08408408408408409,0.05405405405405406,0.05405405405405406,0.17317317317317318,0.37037037037037035,0.09309309309309309,0.03903903903903904,0.05905905905905906,0.26926926926926925,0.3733733733733734,0.056056056056056056,0.08708708708708708,0.35235235235235235,0.4774774774774775,0.17617617617617617,0.04004004004004004,0.07407407407407407,0.7277277277277278,0.3533533533533533,0.6546546546546547,0.2682682682682683,0.06506506506506507,1.0,0.07007007007007007,0.46146146146146144,0.06006006006006006,0.04804804804804805,0.07007007007007007,0.062062062062062065,0.4244244244244244,0.04604604604604605,0.3353353353353353,0.5065065065065065,0.2722722722722723
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000349
50.8377,55.9765,59.5508,67.0542,79.0542,81.0699,83.0103,83.0491,83.1251,91.0542,93.0699,95.0491,97.0648,102.2863,105.0699,107.0855,109.0648,111.0441,117.0699,119.0855,121.0648,123.0804,129.0675,129.5635,131.0855,135.0804,143.0855,147.0804,156.0934,157.0988,158.0726,159.0804,159.1168,163.0754,172.0883,176.5998,184.0883,362.9449,397.5394,405.152
0.07407407407407407,0.07007007007007007,0.06606606606606606,0.11611611611611612,0.16516516516516516,0.12312312312312312,0.18218218218218218,0.1021021021021021,0.07307307307307308,0.16216216216216217,0.17917917917917917,0.38538538538538536,0.08308308308308308,0.08608608608608609,1.0,0.2022022022022022,0.10810810810810811,0.10810810810810811,0.10510510510510511,0.45645645645645644,0.15715715715715717,0.12712712712712712,0.14114114114114115,0.10810810810810811,0.16516516516516516,0.44644644644644643,0.13413413413413414,0.13713713713713713,0.1111111111111111,0.08708708708708708,0.07807807807807808,0.1021021021021021,0.0940940940940941,0.0920920920920921,0.12712712712712712,0.0890890890890891,0.08408408408408409,0.09009009009009009,0.08808808808808809,0.7927927927927928
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H26NaO8
382.162182
405.1514
[M+Na]+
Orbitrap
50
train
false
MassSpecGymID0000350
109.0648,121.0648,125.0597,157.1012,171.1168,173.0961,175.1118,185.0961,187.1118,197.0961,199.1118,203.1067,209.0961,215.1067,217.1223,227.1067,233.1172,245.1172,263.1278,275.1278,281.1384,287.1278,305.1384,306.1401,323.1489,341.1551,365.1595,383.17
0.04504504504504504,0.4024024024024024,0.1111111111111111,0.03903903903903904,0.03803803803803804,0.042042042042042045,0.04704704704704705,0.05405405405405406,0.10510510510510511,0.1041041041041041,0.1891891891891892,0.13613613613613615,0.031031031031031032,0.4064064064064064,0.2042042042042042,0.2982982982982983,0.1931931931931932,0.6916916916916916,0.3943943943943944,0.12512512512512514,0.037037037037037035,0.05405405405405406,0.3913913913913914,0.04704704704704705,0.5475475475475475,0.07907907907907907,1.0,0.8988988988988988
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000351
345.1309,405.152
0.07007007007007007,1.0
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H26NaO8
382.162182
405.1514
[M+Na]+
Orbitrap
35
train
false
MassSpecGymID0000352
345.1309,405.152
0.05205205205205205,1.0
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H26NaO8
382.162182
405.1514
[M+Na]+
Orbitrap
30
train
false
MassSpecGymID0000353
96.143547,96.378365,99.39492,99.42205,99.865303,106.20443,107.500488,107.548904,112.957794,113.633751,117.423889,120.161484,120.629372,121.250404,122.053604,122.835533,125.404968,125.487267,128.994934,130.926376,134.866058,138.249573,139.145859,141.050873,141.057785,147.428436,147.864334,148.912216,153.180878,156.198502,157.899643,159.764359,165.753937,169.100632,171.116074,171.252182,172.083221,173.095352,178.043549,180.455505,180.564163,181.053436,187.59996,187.741684,187.758606,187.765579,187.776657,187.785263,187.790924,187.799057,187.810257,187.821442,187.825836,187.836899,187.84314,190.119049,191.10582,191.509811,197.095184,198.822189,199.111069,199.954849,202.7659,208.920822,215.105789,216.976639,217.121475,227.105713,233.116577,233.270798,235.58873,235.917007,241.569489,245.116257,245.225479,251.286591,257.73056,257.945618,262.61441,263.126709,272.367249,273.547455,275.126587,276.792999,276.901398,276.979858,277.159058,277.16684,277.197906,277.213898,277.422363,277.430389,277.52951,277.585052,277.594025,277.605591,277.621948,277.73584,277.916534,279.424805,279.888885,281.112518,281.137482,282.188232,283.796906,287.126434,305.137115,310.597412,312.515686,314.533936,316.469147,319.925079,323.147614,323.371521,327.264252,341.157959,347.147369,348.738617,352.053436,352.985718,365.15799,365.187683,365.281128,367.182648,371.20578,379.20929,385.843414
0.02586488,0.02560785,0.02835839,0.026902330000000002,0.03069684,0.026384409999999997,0.02520309,0.02483302,0.03428314,0.028092000000000002,0.0238518,0.0325383,0.0261878,0.024190200000000002,0.02860741,0.024673120000000003,0.02672286,0.028667869999999998,0.02611166,0.02886511,0.02989069,0.03144844,0.024759820000000002,0.0287652,0.026658780000000003,0.02855002,0.027087189999999997,0.02702059,0.023789519999999998,0.02676783,0.02695339,0.022739790000000003,0.027031819999999998,0.05026026,0.04174605,0.02828208,0.03376244,0.13815838,0.02902217,0.029874610000000003,0.02548786,0.027706849999999998,0.0258263,0.02417614,0.03602063,0.05531867,0.07701665,0.10162133000000001,0.09926169,0.10858466,0.11966018,0.07919816,0.08259040000000001,0.04889185,0.035533869999999995,0.0280679,0.08196927000000001,0.02917735,0.19547749,0.02656839,0.13012319,0.02614611,0.04141103,0.052605849999999996,0.23422497,0.027109559999999998,0.10101409,0.45055525,0.0466342,0.026914340000000002,0.02964522,0.02891483,0.02673753,0.55938488,0.02845514,0.03356195,0.0291389,0.029161470000000002,0.02708324,0.39629762,0.02819749,0.0689264,0.07788186,0.03049795,0.026740979999999998,0.029177179999999997,0.024462860000000003,0.03082623,0.030671010000000002,0.03028261,0.050786939999999996,0.03711329,0.03381485,0.03023973,0.03644417,0.0325557,0.03310063,0.034558900000000004,0.03711632,0.028410389999999997,0.03080267,0.031274869999999996,0.05237851,0.02804581,0.07962881999999999,0.14276363,0.7372404899999999,0.02636581,0.03072923,0.03006259,0.03471991,0.030739899999999997,0.8472035,0.030039479999999997,0.029297260000000002,0.061730669999999994,0.06484946,0.02842539,0.0276889,0.03288936,1.0,0.06473515,0.026181390000000002,0.027860779999999998,0.03271611,0.02567345,0.03186105
CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162724
383.17
[M+H]+
null
null
train
false
MassSpecGymID0000354
50.8377,55.9765,59.5508,67.0542,79.0542,81.0699,83.0103,83.0491,83.1251,91.0542,93.0699,95.0491,97.0648,102.2863,105.0699,107.0855,109.0648,111.0441,117.0699,119.0855,121.0648,123.0804,129.0675,129.5635,131.0855,135.0804,143.0855,147.0804,156.0934,157.0988,158.0726,159.0804,159.1168,163.0754,172.0883,176.5998,184.0883,362.9449,397.5394,405.152
0.07546849,0.07117275,0.06743668,0.11763802,0.16655716,0.12410709,0.18353795,0.10351697,0.07465231,0.16395768,0.18093111,0.38641765,0.08410577,0.08789401,1.0,0.20380237,0.10995775,0.10920372,0.10624969999999999,0.45727755999999997,0.1587369,0.12817306,0.14265798,0.10929064000000001,0.16676171,0.44756768999999996,0.13511452000000002,0.13842802,0.1121421,0.08894809000000001,0.0794411,0.10352632,0.09545572999999999,0.09301445,0.12819353,0.09082569,0.08582494,0.09105197000000001,0.08968025,0.7939806699999999
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H26NaO8
382.162182
405.1514
[M+Na]+
Orbitrap
50
train
false
MassSpecGymID0000355
345.1309,405.152
0.07167501999999999,1.0
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H26NaO8
382.162182
405.1514
[M+Na]+
Orbitrap
35
train
false
MassSpecGymID0000356
345.1309,405.152
0.053383690000000004,1.0
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H26NaO8
382.162182
405.1514
[M+Na]+
Orbitrap
30
train
false
MassSpecGymID0000358
60.8855,66.3954,67.0542,79.0542,81.0699,91.0542,93.0699,95.0491,97.0648,105.0699,107.0491,109.0648,119.0855,121.0648,123.0441,123.0804,125.0597,128.0621,131.0855,133.0648,133.1012,135.0804,141.0699,142.0777,143.0855,145.0648,145.1012,147.0804,156.0934,157.1012,158.0726,159.0804,159.1168,169.1012,171.1168,173.0961,175.1118,184.0883,185.0961,187.1118,197.0961,199.1118,216.4486,240.8241
0.048094479999999995,0.05157375,0.0905594,0.12229177999999999,0.07675868000000001,0.07360776000000001,0.24624342,0.22556494000000002,0.26416056,0.34464371,0.09810999000000001,0.25881916,0.14658965000000002,1.0,0.08585438,0.08557598000000001,0.09945229,0.14130618,0.23557956000000002,0.10469378000000001,0.07155472,0.061641589999999996,0.06444109,0.10968428,0.34707171000000003,0.08984404,0.33929648,0.08103690000000001,0.11014425,0.28077397000000004,0.12010484999999999,0.22944251999999998,0.13803567,0.11927961,0.07968327,0.27723758,0.12200085,0.10702954999999999,0.08323736,0.12664138,0.09812732,0.07720705,0.06628983,0.07133727000000001
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
50
train
true
MassSpecGymID0000359
50.0091,50.2367,53.7868,57.4392,59.5561,69.0342,72.115,77.683,79.0542,91.0542,93.0699,95.0491,97.0648,105.0699,106.3345,107.0491,109.0648,115.5105,119.0855,121.0648,123.0441,125.0597,133.0648,137.443,143.0855,145.1012,147.0804,149.0597,156.0934,157.1012,159.0804,159.1168,161.0961,162.2567,163.0754,169.1012,171.0804,171.1168,173.0961,173.5608,175.1118,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,209.0961,215.1067,217.1223,227.1067,245.1172,263.1278,301.3207,338.4549
0.042819159999999995,0.04454574,0.047545000000000004,0.048873379999999994,0.047265350000000005,0.06838976,0.04877937,0.04893998,0.11465539,0.06400238,0.19027370999999998,0.13623002,0.27479353,0.07070334,0.05677491,0.12311968000000001,0.12400385,0.05473116,0.10214226,1.0,0.05787824,0.32350639999999997,0.061133940000000005,0.06766357,0.25724329,0.25057634,0.12899214,0.07114387,0.07838007,0.24189582999999998,0.13543953,0.25269164,0.09425931,0.05143884,0.07739907,0.24957065,0.13158799,0.11505993,0.44971269999999997,0.05679346,0.12734542,0.07811623,0.26943524,0.49578877,0.08536679,0.07119739,0.45979571999999996,0.44593233,0.12595726000000002,0.08961938,0.47639787,0.22829567999999997,0.24331175000000002,0.38224857,0.23138071,0.05608984,0.06942331
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
35
train
true
MassSpecGymID0000360
66.1815,69.0335,70.2179,84.0733,93.0699,95.0491,97.0648,105.0699,107.0491,109.0648,117.0699,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,139.0754,143.0855,145.1012,147.0804,157.1012,159.0804,159.1168,161.0961,163.0754,169.1012,171.0804,171.1168,173.0961,175.0754,175.1118,177.0891,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,209.0961,215.1067,215.7418,217.1223,227.1067,233.1172,245.1172,263.1278,323.1489,324.1779
0.04011514,0.04910763,0.04400366,0.040807779999999995,0.21424326000000002,0.17975031000000002,0.19677487,0.09788183,0.10100387,0.09920923,0.048079489999999996,0.05969297,1.0,0.04696428,0.20070993,0.08335502,0.06600142,0.06410465,0.19453825,0.18834482000000002,0.07249837,0.20467113,0.09934533,0.11577482,0.17628091999999998,0.05524464,0.10756573,0.04776277,0.17933158,0.35074747,0.05160840999999999,0.07707079,0.04631532,0.0843062,0.29536522000000004,0.3037921,0.11007066,0.19068994,0.44065274000000004,0.4887597,0.23708946,0.09770393999999999,0.51499841,0.04964441,0.26489345,0.39914494,0.11207744,0.45490810000000004,0.38612143000000004,0.07082732,0.04957357
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000361
75.9574,83.6886,87.9703,95.0491,97.0648,105.0699,107.0491,109.0648,115.2079,121.0648,125.0597,131.0855,137.0597,145.1012,157.1012,159.0804,159.1168,163.0754,171.1168,173.0961,175.1118,179.1067,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,205.1223,209.0961,215.1067,217.1223,227.1067,233.1172,235.1329,245.1172,245.1383,263.1278,275.1278,280.265,281.1384,287.1278,305.1384,306.1417,323.1489,365.1595,383.17
0.03460655,0.0392085,0.036377480000000004,0.055570919999999996,0.07948641000000001,0.04676912,0.04827225,0.09555812,0.049030170000000005,0.82200323,0.27744371,0.05856,0.0658189,0.06933647,0.09896531,0.08523417999999999,0.055050220000000004,0.055582820000000005,0.1742213,0.37111811000000006,0.09401491000000001,0.04095249,0.060105149999999996,0.27002641,0.37405468,0.0574262,0.08820667,0.3536277,0.4788483,0.17727376,0.04112376,0.07553218,0.72886983,0.3544124,0.65533183,0.26993072,0.06646034,1.0,0.071624,0.46238651,0.06166212,0.049602820000000006,0.07175282,0.06334129,0.42552979999999996,0.04708391,0.33689867999999995,0.5077790600000001,0.27335728
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000362
109.0648,121.0648,125.0597,157.1012,171.1168,173.0961,175.1118,185.0961,187.1118,197.0961,199.1118,203.1067,209.0961,215.1067,217.1223,227.1067,233.1172,245.1172,263.1278,275.1278,281.1384,287.1278,305.1384,306.1401,323.1489,341.1551,365.1595,383.17
0.046423259999999994,0.40385831000000005,0.11208569,0.040357370000000004,0.03956581,0.043814399999999996,0.048187480000000005,0.05553327,0.10673777,0.10584146,0.19050266000000002,0.13751258,0.03232789,0.40792427000000003,0.20507531,0.29916497,0.19499642,0.69223826,0.39574028,0.12622258,0.03894445,0.055993310000000004,0.39262742,0.04867432,0.54899621,0.08012956,1.0,0.8992742300000001
CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162224
383.1695
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000363
96.143547,96.378365,99.39492,99.42205,99.865303,106.20443,107.500488,107.548904,112.957794,113.633751,117.423889,120.161484,120.629372,121.250404,122.053604,122.835533,125.404968,125.487267,128.994934,130.926376,134.866058,138.249573,139.145859,141.050873,141.057785,147.428436,147.864334,148.912216,153.180878,156.198502,157.899643,159.764359,165.753937,169.100632,171.116074,171.252182,172.083221,173.095352,178.043549,180.455505,180.564163,181.053436,187.59996,187.741684,187.758606,187.765579,187.776657,187.785263,187.790924,187.799057,187.810257,187.821442,187.825836,187.836899,187.84314,190.119049,191.10582,191.509811,197.095184,198.822189,199.111069,199.954849,202.7659,208.920822,215.105789,216.976639,217.121475,227.105713,233.116577,233.270798,235.58873,235.917007,241.569489,245.116257,245.225479,251.286591,257.73056,257.945618,262.61441,263.126709,272.367249,273.547455,275.126587,276.792999,276.901398,276.979858,277.159058,277.16684,277.197906,277.213898,277.422363,277.430389,277.52951,277.585052,277.594025,277.605591,277.621948,277.73584,277.916534,279.424805,279.888885,281.112518,281.137482,282.188232,283.796906,287.126434,305.137115,310.597412,312.515686,314.533936,316.469147,319.925079,323.147614,323.371521,327.264252,341.157959,347.147369,348.738617,352.053436,352.985718,365.15799,365.187683,365.281128,367.182648,371.20578,379.20929,385.843414
0.025864879739644107,0.02560785453511176,0.028358385553026333,0.0269023277667307,0.030696836715647054,0.026384411146852988,0.02520308583233621,0.024833023962985413,0.0342831429894181,0.02809200359697687,0.02385180419000348,0.0325383032902281,0.026187797794332193,0.024190199345866102,0.028607405868693904,0.024673122777940305,0.02672286309258428,0.028667869855666852,0.02611165553660896,0.02886511293955919,0.029890685056897154,0.031448441084888465,0.024759815150240522,0.028765204587289747,0.026658781389264627,0.02855001978398818,0.027087185926764675,0.027020585065213504,0.023789521918669964,0.02676783104842647,0.02695338759971419,0.022739785944959758,0.02703182410606612,0.050260255993349684,0.041746047812099375,0.028282079908058,0.03376244195917641,0.13815838069946315,0.02902216819188258,0.029874613756809894,0.025487864137071378,0.027706848190810405,0.025826297152846445,0.02417613811231884,0.0360206264610711,0.055318674751001044,0.07701664915880144,0.10162132680093108,0.09926169262938882,0.1085846615449126,0.11966018155658793,0.07919815872641789,0.08259039679579856,0.04889184949025143,0.035533872273060894,0.028067898935508723,0.08196926901178138,0.029177348369976736,0.19547748563418482,0.026568388443268337,0.1301231918019798,0.026146108987914765,0.04141102653302441,0.052605850266336344,0.23422496701349813,0.02710956214358252,0.10101409205314521,0.45055524772321914,0.046634197664911746,0.02691434099624372,0.02964522093521856,0.02891483029728666,0.026737530395057798,0.5593848809782033,0.028455135473132817,0.03356194819837543,0.02913889844803621,0.029161473584557965,0.02708323670343872,0.3962976213015704,0.02819748526971799,0.06892640388011807,0.07788186321194596,0.030497948199617354,0.026740975259181295,0.02917718498273164,0.02446286496123629,0.030826228862641462,0.030671013229670287,0.030282609474048802,0.050786935243413565,0.037113294256602786,0.03381484899990497,0.030239732114642346,0.03644416793936674,0.032555698058033364,0.03310062679445866,0.03455889589445183,0.03711631536900135,0.02841038769440439,0.03080266649787001,0.031274874100668495,0.052378512508721935,0.028045813883140477,0.07962882190250603,0.14276363453687585,0.7372404854936175,0.02636580641348526,0.030729225637997827,0.03006259000647717,0.03471990750762566,0.030739901202325674,0.847203502319768,0.030039484520854042,0.02929726297061044,0.06173067413210288,0.06484946293247486,0.028425391236346218,0.027688901738912117,0.03288935560444245,1.0,0.0647351453147581,0.02618139109029602,0.02786077821597602,0.03271610592973456,0.025673446755839796,0.03186105128928368
CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
TVZHDVCTOCZDNE
C19H26O8
C19H27O8
382.162724
383.17
[M+H]+
Orbitrap
null
train
false
MassSpecGymID0000364
71.0128,126.0311,141.0546
0.04004004004004004,1.0,0.8638638638638638
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
55
train
true
MassSpecGymID0000365
126.0311,141.0546
0.16416416416416416,1.0
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000366
126.0311,141.0546
0.2782782782782783,1.0
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
40
train
true
MassSpecGymID0000367
126.0311,141.0546
0.16616616616616617,1.0
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000368
126.0311,141.0546
0.16316316316316315,1.0
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000369
71.0128,126.0311,141.0546
0.04101887,1.0,0.86420546
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
55
train
true
MassSpecGymID0000370
126.0311,141.0546
0.27913539,1.0
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
40
train
true
MassSpecGymID0000371
126.0311,141.0546
0.16451089,1.0
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000372
126.0311,141.0546
0.16787727,1.0
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000373
126.0311,141.0546
0.16554957,1.0
C1=CC(=C(C=C1O)CO)O
PUZSUVGRVHEUQO
C7H8O3
C7H9O3
140.046824
141.0541
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000374
57.0705,67.0542,69.0699,70.0651,74.06,81.0699,83.0855,85.1012,93.0699,95.0855,97.1012,107.0855,109.1012,111.1168,113.0233,121.1012,123.1168,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,159.0288,208.206,220.206,238.2166,318.3129,336.3234,354.334
0.05305305305305305,0.06106106106106106,0.27127127127127126,0.13913913913913914,0.36936936936936937,0.21121121121121122,0.1001001001001001,0.08108108108108109,0.07207207207207207,0.25825825825825827,0.08508508508508508,0.08708708708708708,0.1841841841841842,0.05905905905905906,0.03403403403403404,0.08008008008008008,0.0920920920920921,0.03403403403403404,0.07807807807807808,0.037037037037037035,0.04704704704704705,0.04104104104104104,0.06306306306306306,0.23123123123123124,0.03903903903903904,0.04504504504504504,0.05405405405405406,0.7097097097097097,1.0,0.17317317317317318
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393024
706.4003
[M+H]+
Orbitrap
35
val
true
MassSpecGymID0000375
56.0502,57.0341,57.0705,58.0658,67.0542,69.0699,70.0651,72.0808,74.06,79.0542,81.0699,82.0651,83.0855,84.0808,85.0284,85.0648,85.1012,91.0542,93.0699,94.0651,95.0855,96.0808,97.1012,98.0964,99.0077,105.0699,107.0855,109.1012,110.0964,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,137.1325,138.1277,141.0182,147.1168,149.1325,159.0288,194.1903,208.206,220.206,238.2166,318.3129,336.3234
0.07107107107107107,0.05905905905905906,0.15815815815815815,0.09309309309309309,0.47147147147147145,1.0,0.6976976976976977,0.03403403403403404,0.6356356356356356,0.24024024024024024,0.913913913913914,0.1111111111111111,0.24424424424424424,0.09309309309309309,0.15315315315315314,0.04604604604604605,0.16116116116116116,0.08408408408408409,0.36536536536536535,0.06406406406406406,0.8448448448448449,0.13113113113113112,0.11511511511511512,0.04104104104104104,0.042042042042042045,0.11311311311311312,0.2832832832832833,0.4264264264264264,0.06406406406406406,0.3963963963963964,0.07207207207207207,0.15415415415415415,0.11511511511511512,0.06006006006006006,0.10510510510510511,0.031031031031031032,0.03303303303303303,0.1021021021021021,0.056056056056056056,0.04704704704704705,0.4134134134134134,0.05105105105105105,0.06706706706706707,0.057057057057057055,0.05305305305305305,0.2702702702702703,0.2862862862862863
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393024
706.4003
[M+H]+
Orbitrap
50
val
true
MassSpecGymID0000376
199.0213,296.2193,318.3156,336.3237,376.3159,394.3289,462.3551,534.334,552.348
0.30430430430430433,0.06706706706706707,0.07407407407407407,0.06006006006006006,1.0,0.7997997997997998,0.03303303303303303,0.042042042042042045,0.3633633633633634
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H59NNaO14
705.392982
728.3822
[M+Na]+
Orbitrap
35
val
false
MassSpecGymID0000377
199.0213,296.2193,376.3159,394.3289,534.3375,552.348,570.3586,728.3828
0.16416416416416416,0.03403403403403404,1.0,0.5555555555555556,0.035035035035035036,0.8188188188188188,0.04004004004004004,0.27627627627627627
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H59NNaO14
705.392982
728.3822
[M+Na]+
Orbitrap
30
val
false
MassSpecGymID0000378
69.0699,70.0651,74.06,81.0699,83.0855,85.1012,95.0855,97.1012,107.0855,109.1012,111.1168,121.1012,123.1168,135.1168,149.1325,159.0288,238.2166,318.3129,336.3234,354.334,494.3449,512.3555,688.3903
0.12612612612612611,0.05105105105105105,0.2872872872872873,0.1061061061061061,0.05905905905905906,0.043043043043043044,0.13713713713713713,0.056056056056056056,0.03903903903903904,0.0990990990990991,0.04804804804804805,0.043043043043043044,0.062062062062062065,0.05005005005005005,0.04904904904904905,0.15015015015015015,0.03403403403403404,0.5635635635635635,1.0,0.29429429429429427,0.036036036036036036,0.0980980980980981,0.04904904904904905
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393024
706.4003
[M+H]+
Orbitrap
30
val
true
MassSpecGymID0000379
376.3159,552.348,728.3828
0.043043043043043044,0.12912912912912913,1.0
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H59NNaO14
705.392982
728.3822
[M+Na]+
Orbitrap
20
val
false
MassSpecGymID0000380
74.06,318.3129,336.3234,354.334,512.3555,530.3661,670.3797,688.3903,706.4008
0.035035035035035036,0.04104104104104104,0.12812812812812813,0.10510510510510511,0.08708708708708708,0.10510510510510511,0.05905905905905906,0.26126126126126126,1.0
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393024
706.4003
[M+H]+
Orbitrap
20
val
true
MassSpecGymID0000381
199.0213,296.2193,318.3156,336.3237,376.3159,394.3289,462.3551,534.334,552.348
0.30574233,0.06885837,0.07590051,0.061437540000000006,1.0,0.80006062,0.034534289999999995,0.04399707,0.36432118
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H59NNaO14
705.392982
728.3822
[M+Na]+
Orbitrap
35
val
false
MassSpecGymID0000382
199.0213,296.2193,376.3159,394.3289,534.3375,552.348,570.3586,728.3828
0.1654717,0.03515931,1.0,0.5566198099999999,0.036310920000000003,0.8199048999999999,0.04196599,0.27721733
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H59NNaO14
705.392982
728.3822
[M+Na]+
Orbitrap
30
val
false
MassSpecGymID0000383
376.3159,552.348,728.3828
0.044023070000000004,0.13046972,1.0
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H59NNaO14
705.392982
728.3822
[M+Na]+
Orbitrap
20
val
false
MassSpecGymID0000385
56.0502,57.0341,57.0705,58.0658,67.0542,69.0699,70.0651,72.0808,74.06,79.0542,81.0699,82.0651,83.0855,84.0808,85.0284,85.0648,85.1012,91.0542,93.0699,94.0651,95.0855,96.0808,97.1012,98.0964,99.0077,105.0699,107.0855,109.1012,110.0964,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,137.1325,138.1277,141.0182,147.1168,149.1325,159.0288,194.1903,208.206,220.206,238.2166,318.3129,336.3234
0.07208922000000001,0.06016426,0.15906812,0.09434808,0.4726837,1.0,0.69891495,0.03537318,0.63616334,0.24165453,0.91431889,0.1122009,0.24522407000000002,0.09482545999999999,0.15493134,0.04713609,0.16240063,0.08573656,0.36622216,0.06539074,0.84500177,0.13209742,0.11691535,0.04299943,0.04316511,0.11411576,0.28496433,0.42766293,0.06572996,0.39788156999999996,0.07367705,0.15540003,0.11608876,0.061183180000000004,0.10670237,0.03299885,0.03457756,0.10310339,0.05743272,0.04872306,0.41499252,0.052862479999999996,0.0683858,0.05887725,0.05439407,0.27129853,0.28720524999999997
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393024
706.4003
[M+H]+
Orbitrap
50
val
true
MassSpecGymID0000386
57.0705,67.0542,69.0699,70.0651,74.06,81.0699,83.0855,85.1012,93.0699,95.0855,97.1012,107.0855,109.1012,111.1168,113.0233,121.1012,123.1168,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,159.0288,208.206,220.206,238.2166,318.3129,336.3234,354.334
0.05430028,0.06277532,0.27236158,0.14064285999999998,0.37062517,0.21275217999999999,0.10161579,0.08210941999999999,0.07382179,0.25902931,0.08678907000000001,0.0884128,0.18591815,0.06037986,0.03545881,0.08194661,0.09328591,0.03594477,0.07924228,0.03869316,0.04877475,0.04241434,0.06453027,0.23226468,0.04048007,0.04607899,0.055992490000000006,0.71073361,1.0,0.17425896000000002
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393024
706.4003
[M+H]+
Orbitrap
35
val
true
MassSpecGymID0000387
69.0699,70.0651,74.06,81.0699,83.0855,85.1012,95.0855,97.1012,107.0855,109.1012,111.1168,121.1012,123.1168,135.1168,149.1325,159.0288,238.2166,318.3129,336.3234,354.334,494.3449,512.3555,688.3903
0.12726005,0.05237632,0.28804863,0.10703846,0.060815539999999994,0.044382000000000005,0.13811289000000002,0.05764209,0.04020601,0.10075057,0.0490361,0.04498849,0.06335487,0.05179399,0.05035025,0.15123568,0.03562342,0.56415436,1.0,0.29594475,0.03773516,0.09999474,0.05053497
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393024
706.4003
[M+H]+
Orbitrap
30
val
true
MassSpecGymID0000388
74.06,318.3129,336.3234,354.334,512.3555,530.3661,670.3797,688.3903,706.4008
0.03699558,0.042200430000000004,0.12993415,0.1062189,0.08824277,0.10640363000000001,0.0607066,0.26220047,1.0
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393024
706.4003
[M+H]+
Orbitrap
20
val
true
MassSpecGymID0000390
55.054741,56.04995,57.03392,57.070381,58.06551,65.924179,67.054657,69.070267,70.061272,70.065498,71.085793,72.0811,73.943863,74.060371,79.054611,81.070183,82.065277,83.085747,85.028511,85.064934,85.101433,91.054367,93.070023,93.967453,94.065712,95.085617,96.080742,97.101212,98.096519,99.080383,100.075729,105.069778,106.557114,107.085609,109.101158,111.080383,111.116386,113.023354,119.085358,121.10128,123.116707,124.111412,127.111633,129.004593,133.101044,135.116837,136.195969,137.132401,138.128098,141.018295,147.116547,148.284164,149.132355,151.148056,159.028641,161.132812,163.147903,165.164261,175.147903,177.164536,189.164062,194.189774,198.184692,203.179047,205.195389,208.205368,220.204788,222.220764,234.221207,238.215729,256.225983,281.283112,282.276642,283.597748,301.289398,318.314941,319.299103,336.325409,337.309875,354.336151,372.34491,494.34964,512.35791,530.368042,548.378967,670.379211,688.389648,706.400146
0.008861682983965434,0.00787932045016877,0.0046039911157029325,0.013812479632558272,0.00396303373666845,0.0007498087506714611,0.014219870657568605,0.05245572913458434,0.0010616805875476394,0.024584040093757316,0.0014866228414730815,0.003641879999885242,0.0007911553957118635,0.05738289912886838,0.0054542131471867995,0.03427012455128343,0.0016941998757575506,0.015837958954088516,0.0011499430175726617,0.003200061564310656,0.011631739439855904,0.0010601617311992164,0.01189180139906921,0.000719769147335985,0.0020636194920573094,0.03585699191175242,0.003810473054560189,0.00924612240193293,0.0012869776125637097,0.00095029778866329,0.0010076768062703791,0.0033462092973922416,0.0006726846005348737,0.010780336075656597,0.026588592950042622,0.0014309314420309068,0.0069597373121069225,0.005637994765345976,0.0034773372288060896,0.010277088338879128,0.011636464770717664,0.001077712960114326,0.0015806231732588126,0.0005967417831137263,0.0037951157292594683,0.009825819241581022,0.0006873668785696289,0.004731406287153969,0.0008875183929284748,0.008437415777305958,0.006120484798694999,0.0007452521816261922,0.008157439923746661,0.004065134635645769,0.03211199844199091,0.0031516269229776134,0.0032481586820107163,0.0014358255347091584,0.0012976096070026703,0.001104208565303482,0.001075012771050463,0.0028520746987053098,0.000668971840572062,0.0012888339925451156,0.0008093816718929388,0.006494460984040026,0.00800943581068367,0.001140492355849141,0.0014638399962467372,0.005788530305656339,0.0014943858850316875,0.0006947923984952522,0.0008723298294442454,0.0006829790713408514,0.0015684723224714291,0.08587850060526425,0.0009801686301822746,0.11802560150508538,0.004230689977623871,0.03382931868660779,0.005126646461376918,0.004198456470674006,0.019645900581401334,0.03320658758375438,0.004700860398369019,0.01399997401068026,0.07675422423483814,1.0
CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393724
706.401
[M+H]+
Orbitrap
null
val
false
MassSpecGymID0000391
53.002628,53.039101,55.05471,55.25037,56.047009,56.04995,57.033989,57.070339,58.06559,64.807449,65.038986,66.736099,67.054619,69.070259,70.065491,71.013107,71.049507,71.085899,72.081093,74.060371,77.451103,79.05452,81.070137,82.065308,82.39109,83.049316,83.073448,83.080353,83.085716,84.081093,85.028633,85.064888,85.101418,89.165581,91.054352,92.369904,93.063339,93.070007,94.065231,95.013031,95.049187,95.085587,96.080757,97.065086,97.088913,97.101181,98.096512,99.007607,100.075928,104.278122,105.069839,107.08548,108.080658,109.101173,110.096519,111.080193,111.11676,113.02327,119.085472,121.101196,122.09655,123.116676,124.112282,127.11203,133.101379,135.116684,136.111969,136.201904,137.13266,138.127716,141.018021,147.116943,149.132492,150.12796,150.430862,151.148361,152.143692,159.028717,161.132553,163.148483,164.143631,165.163971,166.159332,175.148087,176.765717,191.17955,192.174225,194.190933,201.942871,203.178726,206.19133,208.205658,220.205429,222.221756,234.221725,236.239105,238.217041,252.231888,301.286865,318.314941,319.299988,336.325562,337.308228,354.336456,372.347382,494.349487,512.357971,515.031738,530.36853,548.38269,670.379272,688.389465,706.399902
0.003774269086488985,0.009361982173455134,0.08850781393356834,0.0013778672278821665,0.003051955845502305,0.06266067365559448,0.03204772520577719,0.0790188797359398,0.033091431358536226,0.0014241974206121203,0.006996953516224505,0.0018907825899161423,0.16895344472279042,0.2946213564677861,0.22130619770297094,0.010539206834396556,0.006373137535372372,0.009603847667785522,0.010486674962324798,0.20122771362687705,0.0014169013272688205,0.08862637545039696,0.2826699907667939,0.03249461092305431,0.0016029517075229654,0.0024551354100203816,0.010939032749609385,0.003164315682989122,0.060982572186635525,0.02590477941538593,0.05548569546179346,0.012559859885823435,0.04186863165052589,0.001582157841494561,0.027291766759947222,0.001540205304770587,0.0035127041401316872,0.09813464429538525,0.01583325216429489,0.003688904794372377,0.002232604563049738,0.2297539793805106,0.035056269295886865,0.0015547974914571867,0.0029990591687633814,0.029475122692929685,0.008688187953201398,0.01660444923068168,0.008015852951616323,0.0016678869382783337,0.03194229665696651,0.06919724368185677,0.0033985202793090454,0.10248129190465612,0.018285104332310786,0.0021198799208957558,0.012004262377731155,0.11908902437734227,0.023199388003690365,0.036444715859116815,0.002908952415973629,0.022201647238994118,0.0062651553538915356,0.0019637435233491405,0.0170637383066424,0.0228145190798313,0.0028224937098555265,0.0020655240254881723,0.00700315519556631,0.00901724176298422,0.01417886299870166,0.011306755854111694,0.014751606326150694,0.002986291005412607,0.0016649685009410137,0.0023442347912022246,0.0035353220294959166,0.12395041137198293,0.0065296387375861535,0.0031672341203264416,0.00197614688203275,0.0025645768101698785,0.0023289129951812953,0.001904645167268412,0.0016408913929081242,0.0018856753245758324,0.002128270428240551,0.008317911216028933,0.0015325444067601224,0.0016047757308587903,0.0022041497990108686,0.013218332310056242,0.010647918625211724,0.00304867260349782,0.0022191067903646333,0.0014982527680466133,0.012079776943834308,0.0022453727264005125,0.005100334051633723,0.07515122065465657,0.008032998770973077,0.11226717710135696,0.010593197925136974,0.06800542683422875,0.01674416941820587,0.010394379381532056,0.0632272153037017,0.0020319619961089936,0.09934032372036555,0.011254953591374267,0.043377463753920285,0.20748885612942977,1.0
CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.393724
706.401
[M+H]+
Orbitrap
null
val
false
MassSpecGymID0000392
70.064102,71.011436,71.049042,74.059158,75.061684,79.052887,81.068901,82.064377,83.047447,83.083939,84.079269,85.027985,85.06456,85.100685,86.098938,91.053268,93.069359,94.066711,95.050575,95.085197,96.083122,97.063011,97.100563,98.094475,98.991341,99.007477,99.078743,100.074966,101.059425,105.068298,107.085274,108.083176,109.063606,109.100441,110.098595,111.080513,111.115303,112.111984,113.023064,113.096085,114.026764,114.089043,119.084503,120.090973,121.100449,122.09993,123.080719,123.116623,124.114975,125.096031,125.131744,126.097015,126.127312,127.111069,133.1008,134.103394,135.116714,136.117737,137.130844,138.128525,139.109894,139.13974,140.032944,140.144348,140.963272,141.018066,141.127731,142.021393,143.020279,145.102066,147.116104,148.123215,149.131332,150.130753,151.111465,151.147797,152.145889,153.123505,153.15126,155.145309,159.028763,160.032166,161.058929,161.132324,162.131287,163.148087,164.147186,165.164001,166.162506,169.157761,170.154892,175.147949,177.038956,177.163025,178.167938,179.18074,180.176971,182.189697,189.165054,190.167068,191.178894,192.176208,193.194748,194.190033,195.19133,196.06015,196.210495,203.180176,204.181946,205.196869,206.190552,208.206573,209.202194,210.182892,210.220444,211.225433,212.20079,217.198257,219.210266,220.20636,221.19043,221.210312,222.189667,222.222061,223.227081,224.202087,225.086487,226.217514,227.22049,231.212265,234.221344,235.215027,236.233475,238.216736,239.215271,240.234238,244.230484,245.228516,247.240799,248.237747,249.218948,250.251602,252.233505,253.219498,254.245834,256.227051,257.231049,259.246124,261.244843,262.251709,263.243225,267.255005,268.265747,274.23349,276.26535,281.283325,282.278381,283.263245,301.290009,302.292511,306.31958,307.313232,308.331696,309.337219,318.316193,319.319122,320.274292,320.319244,327.159058,336.218781,336.326752,337.328949,338.33197,354.337494,355.342133,356.341431,372.348755,373.350891,439.315094,440.320862,476.340881,477.323608,494.276184,494.349182,495.347015,512.360474,513.362061,514.378052,530.371521,531.374084,532.378479,548.382141,549.388184,652.379639,670.383118,671.294922,671.38562,672.391785,688.227722,688.393982,689.3974,690.400513,705.411926,705.989258,706.080994,706.18219,706.40448,706.740967,707.100708,707.217407,707.272522,707.407654,707.587952,708.411011,709.41864
0.03372037644470381,0.0010128857853889549,0.001082200265183784,0.0629688509671606,0.0012744920478404067,0.008469782240735897,0.06461674682550862,0.006260662691145858,0.0015629297218253408,0.020662422831742456,0.008442950829202414,0.00804047965620018,0.004478609775130412,0.020606524057714366,0.001077728363261537,0.005889494831599353,0.02779734234868761,0.0036021169983699915,0.0021107377073006036,0.09146828191764098,0.017668484494798062,0.002620534526436766,0.01943488575408564,0.0022650183236181264,0.001077728363261537,0.005440068688413526,0.002730096123531819,0.005205293837495556,0.0010844362161449076,0.008214883831167814,0.03529224997037365,0.003758633565648638,0.001240952783423554,0.07787817197593222,0.013411233864818876,0.004313149404007272,0.014106614613728292,0.0012722560968792833,0.0718008572635985,0.002461782008196996,0.0024550741553136255,0.0017596934064042107,0.012145685620822964,0.002030243472700157,0.03039551736551314,0.004789406958726581,0.001985524453477686,0.04021357803580652,0.008740332307031843,0.002551220046641937,0.002173344334212062,0.0010553688536503018,0.0014578400266525354,0.005536214579741837,0.01353421116768067,0.0030207697484778764,0.030444708286657858,0.005046541319255786,0.01576345427592082,0.0066631338641480915,0.002727860172570695,0.00123200897957906,0.0012834358516849009,0.002526624586069578,0.0011694023526676012,0.11081596558424281,0.0016054127900866878,0.006347864778629675,0.001683671073726011,0.0014041772035855709,0.016631003248836748,0.0015562218689419705,0.02889072236867701,0.006305381710368328,0.0028508374754324887,0.014247479524279074,0.005326035189396226,0.0020436591784668977,0.0014198288603134357,0.0010285374421168194,0.15408161668198292,0.007184110438089872,0.0015987049372033172,0.009652600299170238,0.0011224473824840073,0.014240771671395702,0.002747983731220807,0.007177402585206502,0.00465524990105917,0.002066018688078133,0.0015383342612529823,0.0044003514914910885,0.0016702553679592699,0.007148335222711895,0.0012476606363069245,0.002477433664924861,0.0021711083832509385,0.0010911440690282782,0.004071666700205931,0.001147042843056366,0.00715727902655639,0.001683671073726011,0.0015539859179808469,0.01801729284473333,0.002971578827333159,0.0011828180584343424,0.001726154141987358,0.009927622267388431,0.0015003230949138823,0.0026250064283590132,0.005024181809644551,0.03440681338976873,0.0031325672965340523,0.0010240655401945725,0.002714444466803954,0.0010978519219116485,0.0032577805503569697,0.002168872432289815,0.0025020291254972196,0.04113926173371166,0.0031146796888450643,0.002812826309093389,0.0009592229623219903,0.006238303181534623,0.0022046476476677915,0.0022739621274626204,0.0010106498344278313,0.0069806389006276314,0.00119399781323996,0.0016076487410478114,0.007309323691912789,0.0014354805170413002,0.004080610504050425,0.034279364184984694,0.007255660868845825,0.003172814413834276,0.0013639300862853475,0.0020414232275057743,0.0015942330352810702,0.003995644367527732,0.0014533681247302884,0.0026607816437369896,0.007067840988111449,0.001077728363261537,0.0013259189199462478,0.009708499073198327,0.002727860172570695,0.0015271545064473647,0.001254368489190295,0.004239363022290195,0.0013594581843631005,0.0010956159709505251,0.0011805821074732188,0.002238186912084644,0.001954221140021957,0.00374074595795965,0.004165576640573119,0.0037742852223765027,0.006338920974785181,0.001151514744978613,0.0014846714381860178,0.001417592909352312,0.0020861422467282446,0.0010419531478835606,0.4344765750597558,0.09483115216317076,0.0009771105700109785,0.006815178529504491,0.0009704027171276079,0.0029849945330999,0.580906767552774,0.11708333612827203,0.011595641684386577,0.15213410339484434,0.029648709744497882,0.0024707258120414905,0.02055062528368628,0.003727330252192909,0.0017552215044819638,0.0009592229623219903,0.0013505143805186066,0.0014533681247302884,0.0009458072565552493,0.0193834588819798,0.005437832737452402,0.05398256405440516,0.012176988934278694,0.0014466602718469178,0.05488365229173794,0.014204996456017726,0.001614356593931182,0.005634596422031272,0.0012521325382291715,0.0022046476476677915,0.04260380961324756,0.0009994700796222137,0.011935506230477353,0.002560163850486431,0.0012431887343846775,0.1865990515096023,0.0472367000046955,0.009753218092420798,0.001773109112170952,0.0013684019882075945,0.0020928500996116152,0.00262277047739789,1.0,0.0009614589132831138,0.0012342449305401833,0.0010106498344278313,0.002215827402473409,0.2807504745805915,0.0009681667661664844,0.051355321675085025,0.001189525911317713
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
UXDPXZQHTDAXOZ
C34H59NO14
C34H60NO14
705.391724
706.399
[M+H]+
QTOF
null
val
false
MassSpecGymID0000393
95.0855,109.0648,109.1012,119.0855,121.1012,123.1168,125.0597,133.1012,135.1168,137.0961,151.1481,155.0703,161.1325,163.1118,167.1067,175.1481,179.1067,179.1431,181.1223,197.1172,217.1587,235.1693,253.1798
0.04004004004004004,0.037037037037037035,0.03303303303303303,0.031031031031031032,0.06506506506506507,0.04504504504504504,0.03903903903903904,0.035035035035035036,0.036036036036036036,0.04804804804804805,0.03303303303303303,0.06506506506506507,0.04704704704704705,0.05205205205205205,0.03303303303303303,0.08608608608608609,0.11411411411411411,0.07607607607607608,0.07007007007007007,0.03403403403403404,0.06906906906906907,0.17717717717717718,1.0
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000394
95.0855,109.0648,109.1012,119.0855,121.1012,123.1168,125.0597,133.1012,135.1168,137.0961,151.1481,155.0703,161.1325,163.1118,167.1067,175.1481,179.1067,179.1431,181.1223,197.1172,217.1587,235.1693,253.1798
0.043043043043043044,0.035035035035035036,0.036036036036036036,0.03203203203203203,0.06306306306306306,0.044044044044044044,0.03903903903903904,0.044044044044044044,0.031031031031031032,0.04804804804804805,0.036036036036036036,0.07007007007007007,0.05205205205205205,0.05305305305305305,0.037037037037037035,0.08408408408408409,0.13113113113113112,0.07207207207207207,0.06706706706706707,0.031031031031031032,0.06506506506506507,0.17717717717717718,1.0
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000395
57.0341,57.0705,67.0542,69.0335,69.0699,71.0491,79.0542,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,97.1012,99.0441,99.0804,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.0804,135.1168,137.0961,137.1325,139.1118,141.091,143.0855,145.1012,147.0804,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,157.1012,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,180.1145,181.1223,189.1638,193.1223,193.1587,197.1172,199.1481,217.1587,235.1693,253.1798
0.07007007007007007,0.08408408408408409,0.18218218218218218,0.06506506506506507,0.22422422422422422,0.07607607607607608,0.07207207207207207,0.28928928928928926,0.1891891891891892,0.2802802802802803,0.09009009009009009,0.13313313313313313,0.08208208208208208,0.3213213213213213,0.20520520520520522,0.6236236236236237,0.13913913913913914,0.035035035035035036,0.08608608608608609,0.03203203203203203,0.062062062062062065,0.2502502502502503,0.5295295295295295,0.37737737737737737,0.47647647647647645,0.0970970970970971,0.07407407407407407,0.6816816816816816,0.056056056056056056,1.0,0.2042042042042042,0.38238238238238237,0.41041041041041043,0.1001001001001001,0.06306306306306306,0.6806806806806807,0.044044044044044044,0.46046046046046046,0.3793793793793794,0.07307307307307308,0.06306306306306306,0.04904904904904905,0.04004004004004004,0.13713713713713713,0.037037037037037035,0.2702702702702703,0.11611611611611612,0.055055055055055056,0.14614614614614616,0.13213213213213212,0.05805805805805806,0.05205205205205205,0.2872872872872873,0.0890890890890891,0.036036036036036036,0.06306306306306306,0.21621621621621623,0.4134134134134134,0.3163163163163163,0.08808808808808809,0.16116116116116116,0.06006006006006006,0.06306306306306306,0.6196196196196196,0.04504504504504504,0.6036036036036037,0.18018018018018017,0.04004004004004004,0.24024024024024024,0.13713713713713713,0.04904904904904905,0.06506506506506507,0.06406406406406406,0.05005005005005005,0.15715715715715717,0.25725725725725723,0.6276276276276276
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
35
train
true
MassSpecGymID0000396
57.0341,57.0705,67.0542,69.0335,69.0699,71.0491,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,99.0441,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.1168,137.0961,137.1325,139.1118,141.091,145.1012,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,181.1223,189.1638,193.1223,193.1587,197.1172,199.1481,217.1587,235.1693,253.1798
0.03403403403403404,0.037037037037037035,0.1011011011011011,0.036036036036036036,0.12012012012012012,0.042042042042042045,0.14514514514514515,0.12012012012012012,0.19119119119119118,0.05005005005005005,0.07807807807807808,0.03803803803803804,0.17117117117117117,0.12212212212212212,0.33233233233233234,0.07107107107107107,0.05405405405405406,0.05105105105105105,0.13013013013013014,0.2732732732732733,0.25825825825825827,0.2862862862862863,0.05105105105105105,0.043043043043043044,0.33133133133133136,0.031031031031031032,0.5565565565565566,0.13013013013013014,0.26426426426426425,0.26226226226226224,0.05905905905905906,0.04504504504504504,0.38238238238238237,0.3023023023023023,0.2832832832832833,0.05905905905905906,0.04604604604604605,0.035035035035035036,0.09009009009009009,0.18018018018018017,0.07507507507507508,0.04704704704704705,0.0980980980980981,0.13313313313313313,0.056056056056056056,0.04504504504504504,0.25925925925925924,0.08408408408408409,0.04704704704704705,0.14114114114114115,0.28428428428428426,0.23623623623623624,0.07107107107107107,0.14414414414414414,0.04904904904904905,0.056056056056056056,0.4344344344344344,0.03803803803803804,0.5435435435435435,0.1921921921921922,0.24924924924924924,0.12412412412412413,0.03803803803803804,0.05905905905905906,0.08608608608608609,0.04604604604604605,0.15815815815815815,0.32732732732732733,1.0
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000397
55.055,57.0342,57.0705,67.0542,69.0335,69.0699,71.0491,79.0542,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,99.0441,99.0804,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.0804,135.1168,137.0961,137.1325,139.1118,143.0855,145.1012,147.0804,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,157.1012,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,180.1145,181.1223,189.1638,193.1223,193.1587,199.1481,217.1587,235.1693,253.1798
0.036036036036036036,0.09009009009009009,0.08808808808808809,0.2222222222222222,0.06906906906906907,0.24124124124124124,0.08708708708708708,0.08208208208208208,0.3353353353353353,0.18518518518518517,0.25125125125125125,0.08708708708708708,0.13413413413413414,0.1021021021021021,0.3833833833833834,0.21121121121121122,0.6056056056056056,0.15715715715715717,0.07007007007007007,0.03403403403403404,0.037037037037037035,0.3023023023023023,0.5895895895895896,0.35235235235235235,0.4924924924924925,0.08108108108108109,0.08608608608608609,0.7307307307307307,0.05305305305305305,1.0,0.1961961961961962,0.3213213213213213,0.3253253253253253,0.1031031031031031,0.03903903903903904,0.7077077077077077,0.036036036036036036,0.47147147147147145,0.2872872872872873,0.06706706706706707,0.04804804804804805,0.035035035035035036,0.13513513513513514,0.04004004004004004,0.26126126126126126,0.07807807807807808,0.04004004004004004,0.1021021021021021,0.08808808808808809,0.03203203203203203,0.04704704704704705,0.16816816816816818,0.06806806806806807,0.03403403403403404,0.062062062062062065,0.16216216216216217,0.3533533533533533,0.25425425425425424,0.05305305305305305,0.10810810810810811,0.056056056056056056,0.05205205205205205,0.43043043043043044,0.03203203203203203,0.3813813813813814,0.1031031031031031,0.03303303303303303,0.15215215215215216,0.0940940940940941,0.03303303303303303,0.04004004004004004,0.035035035035035036,0.0960960960960961,0.12612612612612611,0.25125125125125125
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
40
train
true
MassSpecGymID0000398
55.055,57.0342,57.0705,67.0542,69.0335,69.0699,71.0491,79.0542,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,99.0441,99.0804,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.0804,135.1168,137.0961,137.1325,139.1118,143.0855,145.1012,147.0804,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,157.1012,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,180.1145,181.1223,189.1638,193.1223,193.1587,199.1481,217.1587,235.1693,253.1798
0.03741588,0.09151578,0.08953694000000001,0.2237341,0.07033762,0.24293788,0.08809514,0.08380482,0.33625655000000004,0.18603942,0.25267786000000003,0.08857044,0.13541675,0.10376479,0.38453444,0.2129918,0.60682205,0.15866938,0.07161074,0.03531608,0.03854883,0.30383181,0.59086222,0.35360869,0.49328347,0.0828102,0.08772639,0.73135025,0.05495147,1.0,0.19702449000000002,0.32216037,0.32663201000000003,0.10472201,0.04070421,0.7087061699999999,0.03764174,0.47269276,0.28843067,0.0684682,0.04925532,0.03646451,0.13618944,0.041233639999999995,0.26204959,0.07997149,0.041586559999999995,0.10307563,0.08947993,0.03313556,0.04853664,0.16904617,0.06972375,0.03549177,0.06306177,0.1634891,0.35408231,0.25503791,0.054806679999999997,0.10911206999999999,0.05774288,0.05362835,0.43186115,0.03301382,0.38244096,0.10440495999999999,0.03469653,0.15374980000000002,0.09539936,0.03478583,0.04116158,0.03687007,0.09722338000000001,0.1275918,0.2521534
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
40
train
true
MassSpecGymID0000399
57.0341,57.0705,67.0542,69.0335,69.0699,71.0491,79.0542,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,97.1012,99.0441,99.0804,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.0804,135.1168,137.0961,137.1325,139.1118,141.091,143.0855,145.1012,147.0804,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,157.1012,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,180.1145,181.1223,189.1638,193.1223,193.1587,197.1172,199.1481,217.1587,235.1693,253.1798
0.07183307,0.08525491,0.18393472,0.06669744,0.22515976999999998,0.07749789,0.07308497,0.29008732,0.1902834,0.28178081,0.09115631,0.13410403,0.08313977,0.32218654,0.20660572,0.62418392,0.14083964999999998,0.036531259999999996,0.08759478,0.0332891,0.06377421,0.2517559,0.53086439,0.37830895,0.47727388,0.09889675,0.07550527,0.68238473,0.05715992,1.0,0.20535944,0.38319769000000004,0.41148384,0.10107419999999999,0.06418686,0.6817519799999999,0.04519094,0.46176818,0.38001071000000003,0.07413625,0.06454133,0.050466290000000004,0.04161552,0.13876173,0.038943439999999996,0.27194606,0.1176113,0.05626628,0.14780637,0.13311437,0.05914376,0.05312062,0.28862097999999997,0.09039016999999999,0.03713129,0.06433574,0.21734411,0.41468434000000004,0.31738599,0.08961429000000001,0.16245503,0.06117282,0.06435973,0.62051254,0.04653616000000001,0.6044564,0.18144048000000002,0.041593450000000004,0.24153975,0.13855951,0.05034276,0.0660004,0.06507355,0.05193288,0.15899362,0.25832165,0.62848735
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
35
train
true
MassSpecGymID0000400
57.0341,57.0705,67.0542,69.0335,69.0699,71.0491,81.0699,83.0491,83.0855,85.0284,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,99.0441,103.039,105.0699,107.0855,109.0648,109.1012,111.0804,113.0597,119.0855,121.0648,121.1012,123.0804,123.1168,125.0597,125.0961,127.0754,133.1012,135.1168,137.0961,137.1325,139.1118,141.091,145.1012,147.1168,149.0961,149.1325,151.1118,151.1481,153.091,153.1274,155.0703,155.1067,159.1168,161.0961,161.1325,163.1118,165.091,167.1067,173.1325,175.1118,175.1481,177.1274,179.1067,179.1431,181.1223,189.1638,193.1223,193.1587,197.1172,199.1481,217.1587,235.1693,253.1798
0.03526964,0.038895149999999996,0.10261725000000001,0.03764785,0.121643,0.04328858,0.14679255,0.12127401,0.19295279,0.05190119,0.07984546,0.039664950000000004,0.17272534,0.12306529,0.33390942,0.07267258,0.055081559999999995,0.05202585,0.13115622,0.2740541,0.259402,0.28723745,0.052878930000000005,0.044898499999999994,0.33291916,0.032029999999999996,0.55747511,0.13144589,0.26529503,0.26389913,0.06048859,0.04645151,0.38373249000000004,0.30354714,0.28450097,0.060427419999999996,0.04706276,0.03636991,0.09193379,0.18113035,0.07658447,0.0487169,0.09945074999999999,0.13435421,0.05749746,0.0463511,0.26025391,0.085214,0.048522230000000006,0.14222709,0.2854713,0.23779857,0.07207178,0.14544088,0.0505593,0.057143980000000004,0.43591705,0.03964346,0.54475805,0.19373357,0.25095057,0.12575387,0.03906772,0.06017303,0.08706651000000001,0.04796132,0.15917134,0.32837890000000003,1.0
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000401
95.0855,109.0648,109.1012,119.0855,121.1012,123.1168,125.0597,133.1012,135.1168,137.0961,151.1481,155.0703,161.1325,163.1118,167.1067,175.1481,179.1067,179.1431,181.1223,197.1172,217.1587,235.1693,253.1798
0.04409455,0.036717719999999995,0.03786354,0.0337724,0.06432713,0.045137729999999994,0.04028417,0.04530038,0.03280282,0.049024599999999995,0.03748705,0.07185267,0.05346882,0.05458754,0.03866046,0.08576940999999999,0.13288434999999998,0.07362301,0.06836036,0.032863090000000005,0.06673351,0.17842938,1.0
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000402
95.0855,109.0648,109.1012,119.0855,121.1012,123.1168,125.0597,133.1012,135.1168,137.0961,151.1481,155.0703,161.1325,163.1118,167.1067,175.1481,179.1067,179.1431,181.1223,197.1172,217.1587,235.1693,253.1798
0.041012969999999996,0.038062269999999995,0.034935589999999996,0.03255504,0.06607186999999999,0.04608063,0.040610600000000004,0.03663654,0.0377175,0.04922414,0.03448164,0.066498,0.04854148999999999,0.053692529999999995,0.03472115,0.08731866,0.11593944,0.07704533,0.07165041999999999,0.03501818,0.07055666000000001,0.17865193000000001,1.0
C[C@H]1[C@@H]([C@@H](CC(=C)[C@@H]2CC([C@@H]2CC1=O)(C)C)O)O
NGQXJSTYWWTPOG
C15H24O3
C15H25O3
252.172024
253.1793
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000403
160.0366,240.0992,287.1152,289.0945,317.0897,352.1543,371.1727,375.1805,422.1938,505.2462,523.2567,551.2517
0.03803803803803804,0.03803803803803804,0.04704704704704705,0.042042042042042045,0.03303303303303303,0.04104104104104104,0.04104104104104104,0.04004004004004004,0.05105105105105105,0.07507507507507508,0.4394394394394394,1.0
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H36N2NaO5
528.261882
551.2511
[M+Na]+
Orbitrap
35
test
false
MassSpecGymID0000405
107.0855,109.0648,130.0651,132.0808,135.0804,163.0754,181.0859,185.0709,200.107,329.1622,331.1778,347.1727,349.1884,380.1856,382.2013,483.2642,493.2486,511.2591,529.2697
0.056056056056056056,0.13413413413413414,1.0,0.11011011011011011,0.03303303303303303,0.05805805805805806,0.03403403403403404,0.21021021021021022,0.05905905905905906,0.031031031031031032,0.04804804804804805,0.044044044044044044,0.04504504504504504,0.03203203203203203,0.03303303303303303,0.056056056056056056,0.08608608608608609,0.22522522522522523,0.16616616616616617
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.261924
529.2692
[M+H]+
Orbitrap
20
test
true
MassSpecGymID0000406
81.0699,107.0855,109.0648,130.0651,132.0808,135.0804,157.1012,185.0709,200.107
0.03803803803803804,0.06906906906906907,0.07307307307307308,1.0,0.09009009009009009,0.04704704704704705,0.03203203203203203,0.15515515515515516,0.04804804804804805
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.261924
529.2692
[M+H]+
Orbitrap
35
test
true
MassSpecGymID0000407
81.0699,107.0855,109.0648,130.0651,132.0808,135.0804,157.1012,185.0709
0.04904904904904905,0.05305305305305305,0.036036036036036036,1.0,0.07707707707707707,0.035035035035035036,0.03403403403403404,0.11411411411411411
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.261924
529.2692
[M+H]+
Orbitrap
50
test
true
MassSpecGymID0000408
57.4536,57.5744,64.978,65.0329,67.3982,68.2673,69.3159,69.8953,121.0648,130.0651,132.0053,152.0471,156.0417,160.0366,168.5766,186.0162,187.024,188.0318,222.0889,240.0995,240.1233,263.3521,287.1179,289.0945,315.1101,317.0897,327.1492,351.1465,352.1543,355.1417,361.1648,375.1805,378.1676,430.325,504.0741
0.03303303303303303,0.031031031031031032,0.042042042042042045,0.037037037037037035,0.03303303303303303,0.035035035035035036,0.042042042042042045,0.03203203203203203,0.05005005005005005,0.3433433433433433,0.08208208208208208,0.07907907907907907,0.07107107107107107,1.0,0.03903903903903904,0.2002002002002002,0.05205205205205205,0.2092092092092092,0.16516516516516516,0.36436436436436437,0.03303303303303303,0.043043043043043044,0.06706706706706707,0.23323323323323322,0.06706706706706707,0.17217217217217218,0.05105105105105105,0.07207207207207207,0.06306306306306306,0.07207207207207207,0.05105105105105105,0.2092092092092092,0.09009009009009009,0.04104104104104104,0.04604604604604605
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H36N2NaO5
528.261882
551.2511
[M+Na]+
Orbitrap
50
test
false
MassSpecGymID0000410
107.0855,109.0648,130.0651,132.0808,135.0804,185.0709,200.107
0.06606606606606606,0.08408408408408409,1.0,0.0970970970970971,0.042042042042042045,0.17117117117117117,0.05405405405405406
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.261924
529.2692
[M+H]+
Orbitrap
30
test
true
MassSpecGymID0000411
57.4536,57.5744,64.978,65.0329,67.3982,68.2673,69.3159,69.8953,121.0648,130.0651,132.0053,152.0471,156.0417,160.0366,168.5766,186.0162,187.024,188.0318,222.0889,240.0995,240.1233,263.3521,287.1179,289.0945,315.1101,317.0897,327.1492,351.1465,352.1543,355.1417,361.1648,375.1805,378.1676,430.325,504.0741
0.0343383,0.03209543,0.0432958,0.03818114,0.03447451,0.03619266,0.043020560000000006,0.03382855,0.05120833,0.34484927,0.0839812,0.0808514,0.07261851,1.0,0.04021698,0.20147734,0.05353701,0.2108306,0.1664826,0.36532744,0.03419556,0.044941560000000005,0.0688423,0.23447283,0.06846908,0.17390518,0.05295244,0.07349545,0.06400942,0.07325457,0.05247521,0.2109261,0.09151968999999999,0.04243509,0.0478874
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H36N2NaO5
528.261882
551.2511
[M+Na]+
Orbitrap
50
test
false
MassSpecGymID0000412
160.0366,240.0992,287.1152,289.0945,317.0897,352.1543,371.1727,375.1805,422.1938,505.2462,523.2567,551.2517
0.03975044,0.03910364,0.04891368,0.04339094,0.0349497,0.04272235,0.04274775,0.041481250000000004,0.05277584,0.07601874,0.44019362,1.0
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H36N2NaO5
528.261882
551.2511
[M+Na]+
Orbitrap
35
test
false
MassSpecGymID0000415
81.0699,107.0855,109.0648,130.0651,132.0808,135.0804,157.1012,185.0709
0.05007975,0.054416599999999996,0.0378069,1.0,0.07856251,0.03650023,0.03591862,0.115855
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.261924
529.2692
[M+H]+
Orbitrap
50
test
true
MassSpecGymID0000416
81.0699,107.0855,109.0648,130.0651,132.0808,135.0804,157.1012,185.0709,200.107
0.03970497,0.07068882,0.07403112,1.0,0.09197165,0.04810563,0.03312087,0.15639716,0.04934300999999999
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.261924
529.2692
[M+H]+
Orbitrap
35
test
true
MassSpecGymID0000417
107.0855,109.0648,130.0651,132.0808,135.0804,185.0709,200.107
0.06748233,0.08501278,1.0,0.09858254999999999,0.04310033,0.17225159,0.055212159999999996
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.261924
529.2692
[M+H]+
Orbitrap
30
test
true
MassSpecGymID0000418
107.0855,109.0648,130.0651,132.0808,135.0804,163.0754,181.0859,185.0709,200.107,329.1622,331.1778,347.1727,349.1884,380.1856,382.2013,483.2642,493.2486,511.2591,529.2697
0.05718009,0.13584047999999999,1.0,0.11121675,0.03488184,0.059799319999999996,0.035489929999999996,0.2119584,0.060616399999999994,0.03235919,0.04971791,0.045089550000000006,0.04653182,0.03353057,0.0340693,0.05744717,0.08750565999999999,0.22641462,0.16759122999999998
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.261924
529.2692
[M+H]+
Orbitrap
20
test
true
MassSpecGymID0000420
93.065903,107.083,108.089104,109.063698,130.063599,130.175995,131.066803,132.078796,135.080002,163.072601,181.083694,185.070297,200.1035,202.121094,218.115097,315.146515,331.173492,347.165802,349.187195,350.189606,362.169403,493.243011,511.258087,512.260925
0.0275,0.0625,0.029166666666666667,0.12916666666666668,1.0,0.027083333333333334,0.19166666666666668,0.1125,0.05,0.12083333333333333,0.04583333333333333,0.11666666666666667,0.0625,0.028333333333333332,0.035833333333333335,0.03166666666666667,0.035833333333333335,0.030833333333333334,0.14166666666666666,0.04583333333333333,0.027916666666666666,0.0275,0.0625,0.03625
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.257724
529.265
[M+H]+
QTOF
null
test
false
MassSpecGymID0000421
79.050812,81.068237,91.053658,93.069138,104.058678,105.06958,107.085976,108.084129,109.064026,110.062508,117.068459,118.065994,119.086136,121.064491,129.070038,130.065186,131.068207,132.081665,133.064346,135.080292,142.065903,143.084152,144.081375,145.064224,145.099625,146.098007,148.076859,154.066467,157.067093,157.100876,158.064133,158.090836,159.077362,159.097382,160.079193,162.09729,163.076187,167.062775,168.08226,169.102493,171.081863,172.096207,174.089111,176.108673,181.087021,182.092834,183.118042,184.072159,184.113312,185.071625,186.07756,190.087585,190.124557,194.101913,199.097412,200.10762,201.11528,202.122986,214.12381,216.106659,217.084442,218.118866,225.107269,226.12175,232.113205,260.126617,273.168518,274.146484,286.108551,291.179077,293.085175,301.131622,312.122864,315.15506,319.176361,328.154663,329.173462,331.181915,334.178589,347.176483,349.19165,350.200165,357.193878,362.177338,364.206177,369.154999,380.18631,401.18335,429.183533,439.212128,465.256775,483.275085,493.249939,511.263184,512.258728,529.265991
0.004756497133070221,0.004598257502420136,0.009643309256087572,0.005287065306426391,0.003872216844143272,0.007176632660659766,0.03371434954203589,0.004756497133070221,0.017834537195621416,0.004914736763720307,0.018458187504654108,0.009270980713381487,0.006059647032541514,0.0048123464144761334,0.004179387891875791,1.0,0.08767406359371509,0.048374785911087945,0.004514483580311267,0.04726710849653734,0.004198004319011095,0.007195249087795071,0.005957256683297342,0.003983915406955097,0.014548737806240226,0.0071207833792538535,0.008163303298830889,0.006199270236056296,0.005072976394370392,0.01718296224588577,0.006031722391838559,0.004356243949661181,0.0040211482612257056,0.0046634149973937,0.009122049296299055,0.006134112741082731,0.016149750539876388,0.004561024648149527,0.0060875716732444705,0.0047285724923672645,0.006068955246109167,0.006310968798868121,0.012854642936927545,0.02224663042668851,0.006608831633032988,0.007288331223471591,0.00408630575619927,0.0046634149973937,0.007297639437039243,0.07548030382009085,0.011430486261076775,0.004467942512473006,0.005184674957182217,0.006552982351627076,0.004430709658202398,0.035017499441507186,0.004886812123017351,0.007809591183260109,0.004514483580311267,0.0073255640777421995,0.004635490356690744,0.01573088092933204,0.003965298979819793,0.004151463251172835,0.007493111921959937,0.0058362499069178645,0.004505175366743615,0.005119517462208653,0.005212599597885174,0.004533100007446571,0.004635490356690744,0.007344180504877504,0.004467942512473006,0.005119517462208653,0.00390944969841388,0.004002531834090401,0.005082284607938045,0.020319830218184527,0.005287065306426391,0.00786544046466602,0.048691265172388115,0.01615905875344404,0.004253853600417008,0.0048495792687467424,0.0043097028818229206,0.00390944969841388,0.00684153697222429,0.0056780102762677784,0.005901407401891429,0.00461687392955544,0.004170079678308139,0.006580906992330032,0.01573088092933204,0.04979894258693871,0.01012733636160548,0.004384168590364138
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
OUMWCYMRLMEZJH
C32H36N2O5
C32H37N2O5
528.262724
529.27
[M+H]+
QTOF
null
test
false
MassSpecGymID0000423
120.0444,146.0236,177.0658,208.0757,210.0913,236.0706,239.1179,264.0655,295.1077
0.22022022022022023,0.5115115115115115,1.0,0.04104104104104104,0.03203203203203203,0.10710710710710711,0.035035035035035036,0.037037037037037035,0.12012012012012012
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000424
120.0444,132.0444,146.0236,177.0658,208.0757,236.0706
0.16016016016016016,0.03803803803803804,1.0,0.4084084084084084,0.06406406406406406,0.09309309309309309
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000425
120.0444,146.0236,177.0658,208.0757,236.0706
0.0990990990990991,1.0,0.08708708708708708,0.05805805805805806,0.06106106106106106
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
40
train
true
MassSpecGymID0000426
90.0338,120.0444,146.0236,208.0757,236.0706
0.1061061061061061,0.07607607607607608,1.0,0.04004004004004004,0.03203203203203203
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
55
train
true
MassSpecGymID0000427
120.0444,146.0236,177.0658,210.0913,236.0706,239.1179,264.0655,295.1077
0.1841841841841842,0.31431431431431434,1.0,0.037037037037037035,0.0940940940940941,0.04604604604604605,0.04804804804804805,0.26926926926926925
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000428
90.0338,120.0444,146.0236,208.0757,236.0706
0.10756705999999999,0.07750941,1.0,0.041728249999999995,0.03367733
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
55
train
true
MassSpecGymID0000429
120.0444,146.0236,177.0658,208.0757,236.0706
0.10028816000000002,1.0,0.08834412,0.05901738,0.06222934
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
40
train
true
MassSpecGymID0000430
120.0444,132.0444,146.0236,177.0658,208.0757,236.0706
0.16132453000000002,0.03930973,1.0,0.40991215,0.06510899,0.09488099
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000431
120.0444,146.0236,177.0658,208.0757,210.0913,236.0706,239.1179,264.0655,295.1077
0.22138867,0.5128093100000001,1.0,0.04217963,0.03370031,0.10804232000000001,0.03629113,0.03855983,0.12106018
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000432
120.0444,146.0236,177.0658,210.0913,236.0706,239.1179,264.0655,295.1077
0.18534037,0.31519129,1.0,0.03852439,0.09556637,0.04750439,0.04937189,0.27044661999999997
CN1C(=O)C2=CC=CC=C2NC(=O)C13[C@H](O3)C4=CC=CC=C4
APLKWZASYUZSBL
C17H14N2O3
C17H15N2O3
294.099924
295.1072
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000433
100.1121,200.1645,210.1489,228.1594,328.2119
1.0,0.3913913913913914,0.8618618618618619,0.44144144144144143,0.1881881881881882
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
35
train
true
MassSpecGymID0000434
83.0491,100.1121,122.094,123.0417,141.0522,168.0992,182.154,210.1489,232.1305,250.1411,268.1516,350.1922,368.2041
0.1011011011011011,0.7697697697697697,0.035035035035035036,0.08808808808808809,0.10710710710710711,0.05805805805805806,0.3433433433433433,0.34134134134134136,1.0,0.2062062062062062,0.04104104104104104,0.6026026026026026,0.03303303303303303
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H63N3NaO9
681.455882
704.4451
[M+Na]+
Orbitrap
50
train
false
MassSpecGymID0000435
210.1489,232.1305,350.1935,368.2041,477.2932,577.3459,704.4457
0.03303303303303303,0.06906906906906907,0.2902902902902903,0.03803803803803804,0.03903903903903904,0.19019019019019018,1.0
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H63N3NaO9
681.455882
704.4451
[M+Na]+
Orbitrap
35
train
false
MassSpecGymID0000436
100.1121,200.1645,210.1489,228.1594,328.2119
0.47147147147147145,0.2912912912912913,1.0,0.4924924924924925,0.24424424424424424
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000438
210.1489,228.1594,555.364,682.4637
0.34634634634634637,0.0940940940940941,0.036036036036036036,1.0
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000439
98.0964,100.1121,166.0863,200.1645,210.1489,228.1594
0.03203203203203203,1.0,0.042042042042042045,0.08608608608608609,0.1011011011011011,0.031031031031031032
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
50
train
true
MassSpecGymID0000440
100.1121,200.1645,210.1489,228.1594,328.2119,455.3089,555.364
0.042042042042042045,0.05105105105105105,1.0,0.45245245245245247,0.05005005005005005,0.06606606606606606,0.14414414414414414
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000441
182.621506,183.495865,193.322952,197.691162,201.651062,205.081863,208.87941,210.148193,211.15094,222.906708,224.271271,227.846817,232.123688,232.130157,232.138016,233.133408,234.14537,237.346024,250.130142,250.132675,250.14064,251.1436,251.714981,268.151031,273.546844,276.330322,276.569977,276.642883,277.086548,277.186493,277.229492,277.422211,277.643524,277.665344,277.729004,277.748932,277.818481,277.867615,278.163788,283.796509,294.216675,306.203278,309.782318,310.200043,315.5159,322.161621,336.177307,344.692291,350.15506,350.164429,350.174957,350.192749,350.205444,350.217285,350.225555,351.184296,351.195984,351.210876,352.207794,355.292603,359.578888,363.224335,367.650177,368.189575,368.203125,368.218414,368.81488,369.206421,375.704132,381.235107,393.231781,395.250183,411.305573,426.33371,433.302277,449.26123,449.29718,451.313934,459.282227,474.277679,477.232971,477.245758,477.291962,478.27655,478.295288,479.307526,489.235748,490.877808,493.286896,495.302246,496.305695,505.681213,509.080719,530.719543,533.354492,534.359741,561.313538,577.128357,577.148804,577.253174,577.264587,577.284363,577.305176,577.317932,577.343994,577.374512,577.396179,577.413818,577.433167,577.446655,577.465088,577.478638,577.494324,577.635681,577.766052,578.311157,578.321533,578.346924,578.376953,578.402344,578.862122,578.878662,579.359314,585.459351,590.374756,591.37854,612.420593,646.364868,647.368713,660.381348,660.453674,661.457153,672.906433,676.448425,679.408691,682.802734
0.00056604,0.0005569700000000001,0.00049691,0.00052293,0.00057498,0.00052008,0.0005364300000000001,0.00809904,0.0010594,0.00055618,0.00050827,0.00064572,0.00226634,0.09475847999999999,0.00153922,0.010987370000000002,0.00067862,0.00051397,0.00066355,0.0007679,0.02633807,0.0023395,0.0006135299999999999,0.00451607,0.00123878,0.00052075,0.0006397,0.00052089,0.00055392,0.00058173,0.00078206,0.0013150100000000001,0.00066427,0.00082595,0.00065928,0.00050373,0.0007216799999999999,0.0006429799999999999,0.00060972,0.001477,0.0005091,0.00138327,0.00064223,0.00157346,0.00054662,0.00233984,0.0017405399999999998,0.00061423,0.00174063,0.0045357999999999996,0.00511585,0.78961963,0.01115319,0.0039088099999999995,0.0030736799999999996,0.00332528,0.12992372,0.0014233599999999998,0.00559858,0.0006930899999999999,0.00054629,0.00082717,0.00054517,0.0014530100000000002,0.09432226,0.00114792,0.00056902,0.017346010000000002,0.0005399199999999999,0.00190226,0.00060128,0.00122806,0.0006329,0.00060471,0.00315954,0.00075026,0.00166554,0.00072504,0.00103616,0.00055851,0.00068762,0.00110016,0.20653172,0.0009707,0.04758275,0.00114351,0.0005430999999999999,0.00066426,0.00164659,0.018674299999999998,0.0040290199999999995,0.00058322,0.00052155,0.00057723,0.00316678,0.0009933,0.00073171,0.0012915499999999998,0.00128905,0.00123143,0.0018009,0.00467003,0.00497154,0.01518462,1.0,0.01182551,0.00486207,0.00289829,0.00111827,0.00140073,0.00062839,0.0008822099999999999,0.0008357000000000001,0.00067928,0.00070524,0.00169732,0.00416035,0.27836518,0.00299257,0.00127979,0.00069953,0.00055776,0.00455652,0.0005565500000000001,0.01599215,0.00521938,0.0005401000000000001,0.00156926,0.00075185,0.0008931,0.01144095,0.005213799999999999,0.00052769,0.0014154900000000002,0.00116287,0.00067442
CCC(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)CC)C)C(C)C)C(C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H63N3NaO9
681.456782
704.446
[M+Na]+
null
null
train
false
MassSpecGymID0000442
83.0491,100.1121,122.094,123.0417,141.0522,168.0992,182.154,210.1489,232.1305,250.1411,268.1516,350.1922,368.2041
0.10285541000000001,0.77000787,0.03609861,0.08953763,0.10801801,0.059151709999999996,0.34424135,0.34237096,1.0,0.20740849,0.04281645,0.60330238,0.03484356
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H63N3NaO9
681.455882
704.4451
[M+Na]+
Orbitrap
50
train
false
MassSpecGymID0000443
210.1489,232.1305,350.1935,368.2041,477.2932,577.3459,704.4457
0.034578410000000004,0.07052043000000001,0.29148928,0.03912695,0.04060565000000001,0.19191841,1.0
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H63N3NaO9
681.455882
704.4451
[M+Na]+
Orbitrap
35
train
false
MassSpecGymID0000446
98.0964,100.1121,166.0863,200.1645,210.1489,228.1594
0.033860169999999995,1.0,0.04353084,0.08756762,0.102455,0.03231196
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
50
train
true
MassSpecGymID0000447
100.1121,200.1645,210.1489,228.1594,328.2119
1.0,0.39236319000000003,0.86276343,0.44254955,0.1893889
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
35
train
true
MassSpecGymID0000448
100.1121,200.1645,210.1489,228.1594,328.2119
0.47223619,0.29274833,1.0,0.49382838999999995,0.24574090999999998
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
30
train
true
MassSpecGymID0000449
100.1121,200.1645,210.1489,228.1594,328.2119,455.3089,555.364
0.04345076,0.05242724,1.0,0.45339571999999995,0.05138053,0.06747565,0.14508692
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
20
train
true
MassSpecGymID0000450
210.1489,228.1594,555.364,682.4637
0.34704763,0.09596757,0.03719397,1.0
CC[C@H](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@@H](C)CC)C)C(C)C)[C@@H](C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H64N3O9
681.455924
682.4632
[M+H]+
Orbitrap
10
train
true
MassSpecGymID0000451
182.621506,183.495865,193.322952,197.691162,201.651062,205.081863,208.87941,210.148193,211.15094,222.906708,224.271271,227.846817,232.123688,232.130157,232.138016,233.133408,234.14537,237.346024,250.130142,250.132675,250.14064,251.1436,251.714981,268.151031,273.546844,276.330322,276.569977,276.642883,277.086548,277.186493,277.229492,277.422211,277.643524,277.665344,277.729004,277.748932,277.818481,277.867615,278.163788,283.796509,294.216675,306.203278,309.782318,310.200043,315.5159,322.161621,336.177307,344.692291,350.15506,350.164429,350.174957,350.192749,350.205444,350.217285,350.225555,351.184296,351.195984,351.210876,352.207794,355.292603,359.578888,363.224335,367.650177,368.189575,368.203125,368.218414,368.81488,369.206421,375.704132,381.235107,393.231781,395.250183,411.305573,426.33371,433.302277,449.26123,449.29718,451.313934,459.282227,474.277679,477.232971,477.245758,477.291962,478.27655,478.295288,479.307526,489.235748,490.877808,493.286896,495.302246,496.305695,505.681213,509.080719,530.719543,533.354492,534.359741,561.313538,577.128357,577.148804,577.253174,577.264587,577.284363,577.305176,577.317932,577.343994,577.374512,577.396179,577.413818,577.433167,577.446655,577.465088,577.478638,577.494324,577.635681,577.766052,578.311157,578.321533,578.346924,578.376953,578.402344,578.862122,578.878662,579.359314,585.459351,590.374756,591.37854,612.420593,646.364868,647.368713,660.381348,660.453674,661.457153,672.906433,676.448425,679.408691,682.802734
0.0005660448058705372,0.0005569689071842786,0.0004969138084317701,0.0005229266906267156,0.0005749795864047862,0.000520077019032319,0.0005364261742395127,0.008099038566509125,0.001059401782797072,0.0005561835481654809,0.0005082654938172745,0.0006457234224192479,0.002266338118561074,0.09475847951810841,0.0015392224422354282,0.01098737497992158,0.0006786216454761506,0.0005139658244478644,0.00066355254763315,0.0007679042650251424,0.02633807123549565,0.002339503042520084,0.0006135304422154391,0.004516072964440911,0.0012387757358934082,0.0005207504245916437,0.0006396979212202539,0.0005208857331496549,0.0005539226344885256,0.0005817266557884269,0.0007820602478706167,0.0013150144706210187,0.0006642659241796047,0.0008259534970717038,0.0006592792023507278,0.0005037256562103414,0.0007216828254613634,0.0006429837290437818,0.0006097236180276722,0.0014770031618602597,0.0005091016879436438,0.001383270755493515,0.0006422334607960978,0.0015734646296183042,0.0005466209684615921,0.0023398420981930496,0.0017405386917984625,0.0006142270867456731,0.0017406258377311516,0.004535801870678083,0.005115846494028351,0.789619629662328,0.011153187401437269,0.003908808139309369,0.0030736762599669273,0.0033252844185753757,0.12992371925860124,0.0014233552052662927,0.005598577710919781,0.0006930908308432127,0.0005462941132096844,0.0008271713322766037,0.0005451694079608822,0.0014530052675064185,0.0943222647005561,0.0011479230955485282,0.0005690248477431142,0.01734600685153011,0.000539924327619838,0.0019022567658026977,0.0006012766223184452,0.001228060041434719,0.0006328998425375981,0.0006047080219443144,0.0031595428757246378,0.0007502605862351161,0.0016655384748920404,0.0007250395119498423,0.0010361628713793701,0.0005585068002483418,0.0006876176024261156,0.0011001572560849805,0.20653172402173775,0.0009707014722746476,0.047582745695008394,0.0011435070052564409,0.0005430989371704313,0.0006642643555047471,0.001646586445359452,0.01867429655034311,0.004029023028132632,0.0005832223120677785,0.0005215538519272784,0.0005772299844631702,0.0031667797050548593,0.0009932997449237592,0.0007317122166979632,0.0012915543247666204,0.0012890473110623703,0.0012314294512755359,0.0018008956059018537,0.0046700335412525554,0.0049715435439344376,0.015184620769521637,1.0,0.0118255076999995,0.00486207386312122,0.0028982873152220237,0.0011182704769537818,0.001400733286961604,0.0006283871364378278,0.0008822137396832619,0.0008356993155846848,0.000679275239852337,0.0007052444328343256,0.0016973225663825268,0.004160350764336349,0.27836518474644556,0.002992572459119148,0.0012797893935020406,0.0006995274864341275,0.0005577644912646085,0.004556517036256331,0.0005565502000940919,0.015992152491044728,0.005219383280786374,0.0005400960631305962,0.0015692553656080888,0.0007518471648557816,0.0008930970447422145,0.011440949264243423,0.005213799899958903,0.0005276931075158611,0.001415486161298897,0.0011628724548595486,0.0006744153443862405
CCC(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)CC)C)C(C)C)C(C)CC)C)C(C)C
TWHBYJSVDCWICV
C36H63N3O9
C36H63N3NaO9
681.456782
704.446
[M+Na]+
Orbitrap
null
train
false
MassSpecGymID0000452
290.1248,362.1665,541.2421,584.2843
1.0,0.08508508508508508,0.08208208208208208,0.4024024024024024
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
UJYGDMFEEDNVBF
C31H39N5O5
C31H39N5NaO5
561.294582
584.2838
[M+Na]+
Orbitrap
20
val
false
MassSpecGymID0000453
544.2918,562.3024
1.0,0.5215215215215215
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
UJYGDMFEEDNVBF
C31H39N5O5
C31H40N5O5
561.294524
562.3018
[M+H]+
Orbitrap
10
val
true
MassSpecGymID0000454
70.0651,83.0491,139.123,153.0645,154.0651,167.073,167.1165,168.0808,178.0651,180.0808,181.0886,182.0964,191.073,192.0808,194.0964,195.1115,197.1271,207.0665,207.089,208.0743,208.0968,209.0822,220.0968,221.1073,223.123,224.1308,225.1009,249.1386,259.1203,261.1386,268.1418,277.1309,305.1271
0.04104104104104104,0.15515515515515516,0.22622622622622623,0.1961961961961962,0.05305305305305305,0.09309309309309309,0.3303303303303303,0.05005005005005005,0.037037037037037035,0.2682682682682683,0.07807807807807808,0.06006006006006006,0.21121121121121122,0.5055055055055055,0.1031031031031031,0.13513513513513514,0.037037037037037035,0.08208208208208208,0.05405405405405406,0.6276276276276276,0.15515515515515516,0.042042042042042045,0.031031031031031032,0.5005005005005005,1.0,0.07507507507507508,0.043043043043043044,0.06306306306306306,0.03203203203203203,0.04504504504504504,0.03303303303303303,0.22422422422422422,0.07007007007007007
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
UJYGDMFEEDNVBF
C31H39N5O5
C31H40N5O5
561.294524
562.3018
[M+H]+
Orbitrap
50
val
true
MassSpecGymID0000455
70.0651,72.0808,114.055,138.0523,140.0679,154.0651,167.073,168.0808,180.0808,181.0886,189.0996,190.0651,191.073,191.1152,192.0808,194.06,194.0964,206.0788,207.0679,208.0743,210.0913,220.0743,221.1073,223.123,236.0944,237.1196,247.0828,249.1022,251.1165,263.0989,277.1322,290.1248,302.1641,305.1247,317.1244,326.1248,327.109,334.1716,344.1367,345.1196,346.1373,382.189,398.1823,444.1894,513.2472,541.2421
0.08708708708708708,0.031031031031031032,0.044044044044044044,0.7387387387387387,0.23923923923923923,0.05305305305305305,0.044044044044044044,0.037037037037037035,0.2122122122122122,0.03203203203203203,0.1061061061061061,0.036036036036036036,0.15715715715715717,0.22922922922922923,0.27427427427427425,0.036036036036036036,0.03803803803803804,0.09009009009009009,0.22522522522522523,1.0,0.06806806806806807,0.07107107107107107,0.07207207207207207,0.09509509509509509,0.036036036036036036,0.36936936936936937,0.5635635635635635,0.14914914914914915,0.055055055055055056,0.03303303303303303,0.16516516516516516,0.3883883883883884,0.06406406406406406,0.06406406406406406,0.20520520520520522,0.3013013013013013,0.2032032032032032,0.0960960960960961,0.03403403403403404,0.27127127127127126,0.15715715715715717,0.031031031031031032,0.2952952952952953,0.1961961961961962,0.04004004004004004,0.03803803803803804
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C(C)C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O
UJYGDMFEEDNVBF
C31H39N5O5
C31H39N5NaO5
561.294582
584.2838
[M+Na]+
Orbitrap
50
val
false