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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0000113 | 99.0441,125.0597,137.0597,153.0546,163.0754,165.091,175.0754,177.091,189.091,191.0703,193.0859,201.091,203.1067,205.0859,213.091,217.0859,219.1016,223.0965,229.0859,231.1016,235.0965,241.0859,247.0965,259.0965,277.107,289.107,295.1176,307.1176,319.1176,337.1282,355.1387 | 0.08208208208208208,0.036036036036036036,0.25425425425425424,0.042042042042042045,0.04504504504504504,0.05205205205205205,0.3023023023023023,0.0960960960960961,0.08508508508508508,0.07307307307307308,0.08608608608608609,0.11811811811811812,0.037037037037037035,0.28928928928928926,0.05905905905905906,0.15915915915915915... | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000115 | 92.01236,92.074928,92.102524,94.689323,94.724854,94.74382,96.438721,99.611748,102.300133,107.183182,112.86953,113.34333,114.196091,114.752403,117.440979,117.950142,120.776794,122.196442,123.333458,123.517418,124.976555,128.003632,130.100204,130.462357,130.904572,132.002594,132.896378,134.087784,134.542313,136.028885,13... | 0.0037914399999999997,0.004442789999999999,0.00389007,0.0033627400000000003,0.00411755,0.00396141,0.00460714,0.00362271,0.00428406,0.00368902,0.00382401,0.0038228,0.0033818700000000004,0.00373945,0.00377712,0.0039059700000000004,0.004319529999999999,0.0032868000000000003,0.0035835499999999996,0.00325367,0.0037100899999... | CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.129724 | 355.137 | [M+H]+ | null | null | train | false |
MassSpecGymID0000117 | 287.089,377.1207 | 0.04537523,1.0 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H22NaO8 | 354.130882 | 377.1201 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000119 | 67.0542,69.0335,71.0491,79.0542,81.0699,83.0491,85.0284,91.0542,95.0491,97.0648,99.0441,105.0699,107.0491,109.0648,117.0699,119.0855,121.0648,123.0441,125.0597,128.0621,129.0699,131.0855,133.0648,135.0804,137.0597,141.0546,141.0699,142.0777,143.0855,144.057,145.0648,145.1012,147.0804,149.0597,149.0961,151.039,151.0754,... | 0.050198410000000006,0.11132507,0.09354101,0.09807213000000001,0.0806509,0.04668397,0.06142117,0.14004555,0.10710059,0.054660320000000005,0.11087742,0.08162397,0.11820486000000001,0.19069447,0.07284511,0.21678218999999999,0.18531027000000003,0.13203429,0.12894538,0.039731749999999996,0.08555486,0.19665609,0.05982979,0.... | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000120 | 69.0335,71.0491,79.0542,83.0491,85.0284,95.0491,97.0648,99.0441,107.0491,109.0648,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,137.0597,141.0546,143.0855,145.0648,145.1012,147.0804,149.0597,149.0961,151.039,151.0754,153.0546,155.0855,157.1012,159.0804,161.0597,161.0961,163.0754,165.091,171.0804,173.0961,175.07... | 0.07019032,0.09174159,0.03709254,0.03516732,0.058105279999999995,0.06333193,0.052372339999999996,0.21779703,0.08058331,0.12123103,0.09135014,0.07644148,0.16279392,0.16428046,0.08244262000000001,0.04689321,1.0,0.057838190000000005,0.04422657,0.0349765,0.05990713,0.19157135,0.09097447,0.06562764,0.046013029999999996,0.04... | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000121 | 69.0335,71.0491,85.0284,95.0491,97.0648,99.0441,107.0491,109.0648,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,137.0597,141.0546,145.1012,147.0804,149.0597,149.0961,151.039,151.0754,153.0546,157.1012,159.0804,161.0597,161.0961,163.0754,165.091,171.0804,173.0961,175.0754,175.1082,177.0546,177.091,179.0703,183.0... | 0.05141318,0.0770185,0.06474403,0.05149387,0.03908725,0.27886005,0.06957323,0.09719807,0.05240604,0.05620653,0.14078255,0.17938474,0.0577344,0.04069935,1.0,0.05886168,0.04767874,0.18750473,0.10172716,0.05319364,0.05270188,0.04177086,0.12962204,0.04178514,0.19469572,0.12407435,0.06531797,0.21975375,0.31017227999999997,0... | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000122 | 85.0284,99.0441,109.0648,123.0441,125.0597,137.0597,141.0546,147.0804,149.0597,153.0546,159.0804,161.0597,163.0754,165.091,171.0804,173.0961,175.0754,177.091,179.0703,185.0961,187.0754,189.091,191.0703,191.1067,193.0859,199.0754,201.091,203.1067,205.0859,207.1016,209.0808,211.0754,213.091,217.0859,219.1016,223.0965,229... | 0.04058062,0.22509571,0.039837950000000004,0.09780809,0.12216943000000001,0.65142236,0.03209919,0.07992891,0.05407648,0.11847333,0.06285133,0.07297383,0.13563312,0.20936885,0.05242248,0.05212924,0.7214781000000001,0.28056021000000003,0.06664621,0.07734809000000001,0.08019751,0.19094105,0.17770284,0.03545427,0.14607768,... | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000123 | 99.0441,125.0597,137.0597,153.0546,163.0754,165.091,175.0754,177.091,189.091,191.0703,193.0859,201.091,203.1067,205.0859,213.091,217.0859,219.1016,223.0965,229.0859,231.1016,235.0965,241.0859,247.0965,259.0965,277.107,289.107,295.1176,307.1176,319.1176,337.1282,355.1387 | 0.08379583,0.03726893,0.25512599,0.04324771,0.0460255,0.05356364,0.30302779,0.09705149,0.08622875,0.07468287,0.08741243000000001,0.11944743000000001,0.03811385,0.29022089,0.06041174,0.16043448999999999,0.10594350000000001,0.17436855,0.36646492,0.13269439,0.034170820000000005,0.04094056,0.6190270999999999,0.249701820000... | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000124 | 92.01236,92.074928,92.102524,94.689323,94.724854,94.74382,96.438721,99.611748,102.300133,107.183182,112.86953,113.34333,114.196091,114.752403,117.440979,117.950142,120.776794,122.196442,123.333458,123.517418,124.976555,128.003632,130.100204,130.462357,130.904572,132.002594,132.896378,134.087784,134.542313,136.028885,13... | 0.003791441848595148,0.004442786443551422,0.003890074921528075,0.003362736764602047,0.004117551193497908,0.003961412880924473,0.004607137267807541,0.0036227091973372364,0.0042840563105487565,0.003689022086127003,0.0038240141557950593,0.0038228047833606784,0.003381871334075637,0.0037394514243266276,0.0037771218019553823... | CC1=CC2C(C(C1=O)O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.129724 | 355.137 | [M+H]+ | Orbitrap | null | train | false |
MassSpecGymID0000125 | 227.0703,230.0574,255.0652,258.0523,273.0757 | 0.03803803803803804,0.09009009009009009,0.03803803803803804,0.0990990990990991,1.0 | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O | FPNKCZKRICBAKG | C15H12O5 | C15H13O5 | 272.067924 | 273.0752 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000126 | 185.0597,187.039,199.0754,212.0468,225.0546,227.0703,229.0495,230.0574,240.0417,255.0652,258.0523,273.0757 | 0.036036036036036036,0.035035035035035036,0.031031031031031032,0.08608608608608609,0.04104104104104104,0.24724724724724725,0.05205205205205205,1.0,0.04904904904904905,0.11711711711711711,0.2832832832832833,0.6686686686686687 | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O | FPNKCZKRICBAKG | C15H12O5 | C15H13O5 | 272.067924 | 273.0752 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000127 | 199.0756,213.0548,225.0544,227.07,230.0572,240.0415,241.0502,242.0569,255.0649,258.0519,273.0753 | 0.001001001001001001,0.001001001001001001,0.006006006006006006,0.028028028028028028,0.06006006006006006,0.002002002002002002,0.001001001001001001,0.001001001001001001,0.03903903903903904,0.09109109109109109,1.0 | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O | FPNKCZKRICBAKG | C15H12O5 | C15H13O5 | 272.068424 | 273.0757 | [M+H]+ | Orbitrap | 27.30757 | train | true |
MassSpecGymID0000128 | 227.0693,230.0572,255.0646,258.052,273.0752 | 0.002002002002002002,0.003003003003003003,0.005005005005005005,0.012012012012012012,1.0 | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O | FPNKCZKRICBAKG | C15H12O5 | C15H13O5 | 272.068424 | 273.0757 | [M+H]+ | Orbitrap | 21.846056 | train | true |
MassSpecGymID0000129 | 185.0595,199.0752,207.0649,213.0545,216.0411,225.0544,227.0702,230.0572,231.0651,240.0416,241.0491,242.057,255.0649,258.0519,273.0754 | 0.011011011011011011,0.013013013013013013,0.003003003003003003,0.005005005005005005,0.003003003003003003,0.043043043043043044,0.15715715715715717,0.46546546546546547,0.002002002002002002,0.02702702702702703,0.002002002002002002,0.004004004004004004,0.10510510510510511,0.25825825825825827,1.0 | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O | FPNKCZKRICBAKG | C15H12O5 | C15H13O5 | 272.068424 | 273.0757 | [M+H]+ | Orbitrap | 32.769084 | train | true |
MassSpecGymID0000130 | 185.0597,187.039,199.0754,212.0468,225.0546,227.0703,229.0495,230.0574,240.0417,255.0652,258.0523,273.0757 | 0.03734769,0.03642737,0.03234806,0.08704183,0.042861869999999996,0.24832505000000002,0.05340114,1.0,0.050794639999999995,0.11807604,0.28431387,0.66920246 | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O | FPNKCZKRICBAKG | C15H12O5 | C15H13O5 | 272.067924 | 273.0752 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000131 | 227.0703,230.0574,255.0652,258.0523,273.0757 | 0.03970304,0.09177600999999999,0.03960006,0.10091322,1.0 | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O | FPNKCZKRICBAKG | C15H12O5 | C15H13O5 | 272.067924 | 273.0752 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000133 | 76.511917,79.700455,107.104675,131.842621,150.04538,161.060181,173.223724,185.059692,197.754105,197.764099,199.074356,202.061356,205.084396,213.054779,220.189911,225.054474,227.070145,227.712372,230.057281,231.064331,233.043625,240.041489,241.049744,242.057281,243.064499,244.068039,245.080948,255.065521,257.996033,258.... | 0.0030441762409465535,0.0025545486028671766,0.002861312946429579,0.0031389248234641115,0.0028938742378827294,0.004067912005853312,0.002929113262113592,0.004151895424347936,0.00259157367646284,0.002656777704745474,0.012235170871355184,0.004340727611813258,0.00507772214233803,0.032805911240534946,0.003016333607866766,0.0... | CC1=CC(=O)C2=C(C3=C(C=C(C=C3C=C2O1)OC)O)O | FPNKCZKRICBAKG | C15H12O5 | C15H13O5 | 272.068724 | 273.076 | [M+H]+ | Orbitrap | null | train | false |
MassSpecGymID0000134 | 67.0542,71.0491,83.0491,85.0648,95.0491,105.0699,109.0648,113.0597,137.0597,141.0546,159.0804,185.1325,187.1118,231.138 | 0.11311311311311312,0.05905905905905906,0.12812812812812813,0.0940940940940941,0.33733733733733734,0.035035035035035036,0.03803803803803804,1.0,0.17517517517517517,0.03403403403403404,0.035035035035035036,0.03803803803803804,0.04504504504504504,0.0940940940940941 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000135 | 67.0542,83.0491,85.0648,95.0491,113.0597,137.0597,185.1325,187.1118,195.1016,231.138,331.1904,361.201,515.2639 | 0.03303303303303303,0.07007007007007007,0.035035035035035036,0.18218218218218218,1.0,0.23423423423423423,0.031031031031031032,0.043043043043043044,0.07407407407407407,0.22622622622622623,0.04104104104104104,0.3113113113113113,0.15015015015015015 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000136 | 67.0542,71.0491,81.0699,83.0491,85.0648,93.0699,95.0491,105.0699,109.0648,113.0597,119.0491,131.0855,137.0597,141.0546,143.0855,157.1012,159.0804,159.1168,185.1325,187.1118,231.138 | 0.2002002002002002,0.1041041041041041,0.042042042042042045,0.16816816816816818,0.15115115115115116,0.036036036036036036,0.47047047047047047,0.05805805805805806,0.05405405405405406,1.0,0.04004004004004004,0.036036036036036036,0.15215215215215216,0.04004004004004004,0.035035035035035036,0.03203203203203203,0.044044044044... | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000137 | 135.0417,177.0522,289.1046,307.1152,537.2459 | 0.1011011011011011,0.06006006006006006,0.07907907907907907,0.07307307307307308,1.0 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H38NaO8 | 514.256082 | 537.2453 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000138 | 135.0417,177.0522,231.1356,289.1046,307.1152,537.2459 | 0.2872872872872873,0.17917917917917917,0.03903903903903904,0.16516516516516516,0.2502502502502503,1.0 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H38NaO8 | 514.256082 | 537.2453 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000139 | 113.0597,137.0597,231.138,285.1333,361.201,515.2639 | 0.17217217217217218,0.04704704704704705,0.0920920920920921,0.037037037037037035,0.6416416416416416,1.0 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000140 | 55.0187,56.8596,57.0708,66.1009,67.0542,67.0579,69.0342,70.1588,71.0499,79.0542,81.0699,83.0491,85.0648,88.856,89.3873,91.0542,95.0491,105.0699,110.7157,111.9387,113.0597,113.0661,120.8829,121.4984,137.0597,159.0804,208.7204,233.501,316.405,337.8839,399.5877 | 0.04104104104104104,0.03803803803803804,0.04604604604604605,0.04504504504504504,0.8438438438438438,0.05405405405405406,0.04604604604604605,0.04104104104104104,0.25325325325325326,0.06806806806806807,0.19019019019019018,0.33233233233233234,0.3073073073073073,0.042042042042042045,0.03803803803803804,0.05405405405405406,1... | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000141 | 51.3467,61.9354,79.0542,81.0699,81.7265,91.0542,95.0491,97.354,105.0699,119.0855,131.0855,133.1012,135.0417,139.1001,143.0855,159.1168,174.8531,177.0522,231.138,307.1152 | 0.03303303303303303,0.04604604604604605,0.05305305305305305,0.11211211211211211,0.04604604604604605,0.05205205205205205,0.11211211211211211,0.04704704704704705,0.08808808808808809,0.09009009009009009,0.06406406406406406,0.05005005005005005,1.0,0.06306306306306306,0.08408408408408409,0.06906906906906907,0.05905905905905... | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H38NaO8 | 514.256082 | 537.2453 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000142 | 51.3467,61.9354,79.0542,81.0699,81.7265,91.0542,95.0491,97.354,105.0699,119.0855,131.0855,133.1012,135.0417,139.1001,143.0855,159.1168,174.8531,177.0522,231.138,307.1152 | 0.03451582,0.047843,0.05461038,0.11377541000000001,0.04737933,0.053458439999999996,0.11352406999999999,0.048612760000000005,0.08951139,0.09104806,0.06574093,0.05189126,1.0,0.06410350000000001,0.08578462,0.07082226999999999,0.060390059999999995,0.57181561,0.10883656,0.58521136 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H38NaO8 | 514.256082 | 537.2453 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000143 | 135.0417,177.0522,231.1356,289.1046,307.1152,537.2459 | 0.28894286,0.18025312,0.04057992,0.16659643,0.25113673,1.0 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H38NaO8 | 514.256082 | 537.2453 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000144 | 135.0417,177.0522,289.1046,307.1152,537.2459 | 0.10266178999999999,0.06112406,0.08014466,0.0740793,1.0 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H38NaO8 | 514.256082 | 537.2453 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000146 | 55.0187,56.8596,57.0708,66.1009,67.0542,67.0579,69.0342,70.1588,71.0499,79.0542,81.0699,83.0491,85.0648,88.856,89.3873,91.0542,95.0491,105.0699,110.7157,111.9387,113.0597,113.0661,120.8829,121.4984,137.0597,159.0804,208.7204,233.501,316.405,337.8839,399.5877 | 0.04278251,0.03913519,0.047995609999999994,0.046077320000000005,0.8445006899999999,0.0554587,0.047008919999999996,0.04263227,0.25421889,0.06906967,0.19170154,0.33392588,0.30863217,0.04337262,0.0395607,0.055360480000000004,1.0,0.0745935,0.03981796,0.044437189999999994,0.7248231300000001,0.04071855,0.04619517,0.042758500... | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000147 | 67.0542,71.0491,81.0699,83.0491,85.0648,93.0699,95.0491,105.0699,109.0648,113.0597,119.0491,131.0855,137.0597,141.0546,143.0855,157.1012,159.0804,159.1168,185.1325,187.1118,231.138 | 0.20106891000000002,0.10533395000000001,0.043562649999999994,0.16944565999999997,0.15253159,0.03710164,0.47125485,0.05977455,0.055283040000000006,1.0,0.04124386,0.03772171,0.15351863,0.041706469999999995,0.0368202,0.03386446,0.045277529999999996,0.03668427,0.044636440000000006,0.04802126,0.05943393 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000148 | 67.0542,71.0491,83.0491,85.0648,95.0491,105.0699,109.0648,113.0597,137.0597,141.0546,159.0804,185.1325,187.1118,231.138 | 0.11408433999999999,0.060031030000000006,0.12909832,0.09569810000000001,0.33869808999999995,0.03682268,0.03952395,1.0,0.17688693,0.035687859999999995,0.03695267,0.03925067,0.046017720000000005,0.09549671 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000149 | 67.0542,83.0491,85.0648,95.0491,113.0597,137.0597,185.1325,187.1118,195.1016,231.138,331.1904,361.201,515.2639 | 0.03400181,0.07111558999999999,0.03643276,0.18313258000000002,1.0,0.23520244,0.03299784,0.0446384,0.07509489,0.22722075,0.04210292,0.31210152,0.15122406 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000150 | 113.0597,137.0597,231.138,285.1333,361.201,515.2639 | 0.17355662,0.048440620000000004,0.09341032,0.03807638,0.6423306599999999,1.0 | CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C | KEEQQEKLEZRLDS | C29H38O8 | C29H39O8 | 514.256124 | 515.2634 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000151 | 100.1121,182.154,210.1489,232.1319,250.1424,350.1949,368.2068,477.2959,495.3065,577.3483,595.3589,704.4481,804.5008,931.5978 | 0.06006006006006006,0.03303303303303303,0.056056056056056056,0.15215215215215216,0.08408408408408409,0.7067067067067067,0.13213213213213212,0.16216216216216217,0.06906906906906907,1.0,0.09109109109109109,0.05005005005005005,0.0970970970970971,0.13513513513513514 | CC(C)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)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C | QVZZPLDJERFENQ | C48H84N4O12 | C48H84N4NaO12 | 908.608082 | 931.5973 | [M+Na]+ | Orbitrap | 40 | val | false |
MassSpecGymID0000152 | 577.3486,804.5008,931.5978 | 0.06506506506506507,0.10710710710710711,1.0 | CC(C)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)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C | QVZZPLDJERFENQ | C48H84N4O12 | C48H84N4NaO12 | 908.608082 | 931.5973 | [M+Na]+ | Orbitrap | 30 | val | false |
MassSpecGymID0000153 | 83.0501,100.1121,122.094,123.0427,126.0913,141.0533,168.1006,182.154,210.1489,232.1319,250.1424,268.153,308.1479,350.1949,368.2054,577.3486 | 0.13713713713713713,0.9069069069069069,0.04504504504504504,0.11611611611611612,0.05205205205205205,0.14014014014014015,0.12812812812812813,0.2682682682682683,0.22322322322322322,0.8638638638638638,0.3893893893893894,0.0960960960960961,0.06406406406406406,1.0,0.11811811811811812,0.037037037037037035 | CC(C)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)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C | QVZZPLDJERFENQ | C48H84N4O12 | C48H84N4NaO12 | 908.608082 | 931.5973 | [M+Na]+ | Orbitrap | 55 | val | false |
MassSpecGymID0000154 | 83.0501,100.1121,122.094,123.0427,126.0913,141.0533,168.1006,182.154,210.1489,232.1319,250.1424,268.153,308.1479,350.1949,368.2054,577.3486 | 0.1384881,0.9079121499999999,0.046244560000000004,0.11734235,0.05353114,0.14106257,0.12941478,0.26934854,0.2247473,0.86414476,0.39042454,0.09750218000000001,0.06524906999999999,1.0,0.11978141,0.03821139 | CC(C)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)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C | QVZZPLDJERFENQ | C48H84N4O12 | C48H84N4NaO12 | 908.608082 | 931.5973 | [M+Na]+ | Orbitrap | 55 | val | false |
MassSpecGymID0000155 | 100.1121,182.154,210.1489,232.1319,250.1424,350.1949,368.2068,477.2959,495.3065,577.3483,595.3589,704.4481,804.5008,931.5978 | 0.06194,0.03487828,0.05703798,0.15373053,0.08574532,0.70726399,0.13364813,0.16352544000000002,0.07085582,1.0,0.09275725,0.05187179,0.09814432000000001,0.13682698999999998 | CC(C)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)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C | QVZZPLDJERFENQ | C48H84N4O12 | C48H84N4NaO12 | 908.608082 | 931.5973 | [M+Na]+ | Orbitrap | 40 | val | false |
MassSpecGymID0000156 | 577.3486,804.5008,931.5978 | 0.06657906,0.10845463000000001,1.0 | CC(C)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)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C)CC(C)C)C)C(C)C | QVZZPLDJERFENQ | C48H84N4O12 | C48H84N4NaO12 | 908.608082 | 931.5973 | [M+Na]+ | Orbitrap | 30 | val | false |
MassSpecGymID0000158 | 187.0754,189.0546,199.0754,201.0546,201.091,203.0703,213.091,214.0624,215.0703,216.0781,217.0859,226.0624,227.0703,229.0495,229.0859,241.0859,242.0574,243.0652,245.0808,257.0444,257.0808,269.0808,270.0523,275.055,285.0757,287.055,287.0914,303.0863,313.0707,331.0812 | 0.036036036036036036,0.12512512512512514,0.03403403403403404,0.06606606606606606,0.15215215215215216,0.03303303303303303,0.037037037037037035,0.056056056056056056,0.06006006006006006,0.05005005005005005,0.25825825825825827,0.03803803803803804,0.0940940940940941,0.07607607607607608,0.15915915915915915,0.1151151151151151... | COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 | WPCVRWVBBXIRMA | C17H14O7 | C17H15O7 | 330.073424 | 331.0807 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000160 | 245.0808,285.0757,303.0863,313.0707,331.0812 | 0.036036036036036036,0.04504504504504504,0.036036036036036036,0.19519519519519518,1.0 | COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 | WPCVRWVBBXIRMA | C17H14O7 | C17H15O7 | 330.073424 | 331.0807 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000164 | 187.0754,189.0546,199.0754,201.0546,201.091,203.0703,213.091,214.0624,215.0703,216.0781,217.0859,226.0624,227.0703,229.0495,229.0859,241.0859,242.0574,243.0652,245.0808,257.0444,257.0808,269.0808,270.0523,275.055,285.0757,287.055,287.0914,303.0863,313.0707,331.0812 | 0.03708393,0.12668727000000002,0.03530262,0.06789637,0.15375507,0.0348131,0.03862549,0.05718899,0.061980589999999995,0.051089779999999994,0.25920326,0.03907866,0.09515924999999999,0.07738893,0.1609826,0.11658429,0.0726317,0.16646132000000002,0.73801761,0.19594766,0.32150381000000006,0.06497272999999999,0.03780055,0.298... | COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 | WPCVRWVBBXIRMA | C17H14O7 | C17H15O7 | 330.073424 | 331.0807 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000165 | 245.0808,285.0757,303.0863,313.0707,331.0812 | 0.03778971,0.046722929999999996,0.03705958,0.19632231,1.0 | COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1 | WPCVRWVBBXIRMA | C17H14O7 | C17H15O7 | 330.073424 | 331.0807 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000167 | 208.0757,223.123,225.1022,268.1444,291.1703,305.1285,348.1707,558.3075,576.318 | 0.09009009009009009,0.12112112112112113,0.12912912912912913,1.0,0.08008008008008008,0.16416416416416416,0.19519519519519518,0.16316316316316315,0.991991991991992 | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.310224 | 576.3175 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000168 | 70.0659,167.073,178.0651,180.0808,182.0964,191.073,192.0808,194.0964,197.1073,207.0679,207.0917,208.0757,208.0995,211.1441,221.1073,223.123,225.1022 | 0.062062062062062065,0.04004004004004004,0.031031031031031032,0.5065065065065065,0.044044044044044044,0.0980980980980981,0.15815815815815815,0.04804804804804805,0.0990990990990991,0.12912912912912913,0.0940940940940941,1.0,0.19519519519519518,0.04504504504504504,0.07007007007007007,0.43743743743743746,0.165165165165165... | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.310224 | 576.3175 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000169 | 70.0659,197.1073,208.0757,223.123,225.1022,251.1179,268.1444,277.1322,291.1703,305.1285,348.1707 | 0.03303303303303303,0.0890890890890891,0.4924924924924925,0.5485485485485485,0.48348348348348347,0.05305305305305305,1.0,0.05105105105105105,0.0890890890890891,0.16816816816816818,0.13113113113113112 | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.310224 | 576.3175 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000170 | 70.0659,180.0808,181.1335,192.0808,197.1073,208.0757,208.0968,211.1441,221.1073,223.123,225.1022,237.1022,251.1179,268.1444,277.1335,305.1285 | 0.05405405405405406,0.15115115115115116,0.037037037037037035,0.062062062062062065,0.14114114114114115,1.0,0.056056056056056056,0.05005005005005005,0.04704704704704705,0.8468468468468469,0.5515515515515516,0.05005005005005005,0.03303303303303303,0.2872872872872873,0.09109109109109109,0.05405405405405406 | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.310224 | 576.3175 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000171 | 70.0659,167.073,178.0651,180.0808,182.0964,191.073,192.0808,194.0964,197.1073,207.0679,207.0917,208.0757,208.0995,211.1441,221.1073,223.123,225.1022 | 0.06334413,0.04197566,0.03219918,0.50702636,0.045033659999999996,0.09984686,0.15920868,0.049457829999999994,0.10098914,0.13082274,0.09543159,1.0,0.19633035,0.0465121,0.07100479,0.43847273000000003,0.16647577 | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.310224 | 576.3175 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000172 | 70.0659,180.0808,181.1335,192.0808,197.1073,208.0757,208.0968,211.1441,221.1073,223.123,225.1022,237.1022,251.1179,268.1444,277.1335,305.1285 | 0.055445209999999995,0.15201045000000002,0.03888045,0.06367486,0.14231653,1.0,0.05706539,0.05175332,0.04890402,0.84737582,0.55274962,0.051342689999999996,0.03481313,0.28863185999999996,0.09255537,0.0556726 | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.310224 | 576.3175 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000173 | 70.0659,197.1073,208.0757,223.123,225.1022,251.1179,268.1444,277.1322,291.1703,305.1285,348.1707 | 0.03439191,0.09036934,0.49388088,0.54961109,0.48483694,0.05453983,1.0,0.052209269999999995,0.09048346,0.16999387,0.13225032 | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.310224 | 576.3175 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000174 | 208.0757,223.123,225.1022,268.1444,291.1703,305.1285,348.1707,558.3075,576.318 | 0.09186034,0.12265834,0.13049196,1.0,0.08154863000000001,0.16502523,0.19643049999999998,0.16444387,0.99293807 | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.310224 | 576.3175 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000176 | 138.052841,152.062546,153.068771,153.138397,154.06514,154.142563,156.081177,165.068878,167.072556,168.080307,169.085251,178.064117,179.070724,180.08136,181.085815,181.133743,182.09465,182.1362,183.09877,190.065582,191.07309,192.081192,193.084595,194.061142,194.09581,195.100525,196.108566,197.106888,205.077377,206.08677... | 0.00476922184854459,0.004377826742433028,0.0057694537863852485,0.03841470485909776,0.014322161660674938,0.003000695813521976,0.008088832192972283,0.010147280528818277,0.03161602690478952,0.03560245854111098,0.0033630986895512,0.010074799953612433,0.0029282152383161312,0.0886582395917894,0.026368433259886352,0.121752870... | CC(C)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 | YDOTUXAWKBPQJW | C32H41N5O5 | C32H42N5O5 | 575.322724 | 576.33 | [M+H]+ | QTOF | null | val | false |
MassSpecGymID0000177 | 130.0651,228.0767,230.0924,359.1502 | 0.055055055055055056,0.11711711711711711,0.1021021021021021,1.0 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000178 | 130.0651,170.06,228.0767,230.0924,359.1502 | 0.3083083083083083,0.04504504504504504,0.7017017017017017,0.45845845845845845,1.0 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000179 | 115.0542,130.0651,132.0444,142.0651,147.0553,170.06,173.0709,185.0709,188.0832,200.0832,214.0611,215.0689,228.0767,230.0924 | 0.04704704704704705,1.0,0.036036036036036036,0.056056056056056056,0.19119119119119118,0.2032032032032032,0.8528528528528528,0.043043043043043044,0.7877877877877878,0.48148148148148145,0.06006006006006006,0.04904904904904905,0.5805805805805806,0.1891891891891892 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000181 | 130.0651,170.06,188.0818,200.0818,228.0767,230.0924,359.1502 | 0.4944944944944945,0.09009009009009009,0.057057057057057055,0.04004004004004004,1.0,0.5675675675675675,0.0960960960960961 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000185 | 130.0651,170.06,173.0709,188.0832,200.0832,228.0767,229.0846,230.0924 | 0.7237237237237237,0.16916916916916916,0.20520520520520522,0.3003003003003003,0.26926926926926925,1.0,0.04004004004004004,0.6116116116116116 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000190 | 115.0542,130.0651,132.0444,142.0651,147.0553,170.06,173.0709,185.0709,188.0832,200.0832,214.0611,215.0689,228.0767,230.0924 | 0.048259689999999994,1.0,0.0378633,0.057508369999999996,0.19232612,0.20498548,0.85330595,0.04462496,0.7887007199999999,0.48286022,0.06150148,0.050152630000000004,0.58170754,0.19064862999999999 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000191 | 130.0651,170.06,173.0709,188.0832,200.0832,228.0767,229.0846,230.0924 | 0.7244246400000001,0.1700385,0.20659904999999998,0.30123957,0.27073819,1.0,0.04156849,0.6123693 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000192 | 130.0651,170.06,188.0818,200.0818,228.0767,230.0924,359.1502 | 0.49528644,0.09139526999999999,0.058379810000000004,0.04124439,1.0,0.56845838,0.09711481 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000193 | 130.0651,170.06,228.0767,230.0924,359.1502 | 0.30962522,0.04660489,0.70231969,0.45943801,1.0 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000194 | 130.0651,228.0767,230.0924,359.1502 | 0.056344609999999996,0.11812189000000001,0.10313307999999999,1.0 | C[C@H]1C2=NC3=CC=CC=C3C(=O)N2[C@@H](C(=O)N1)CC4=CNC5=CC=CC=C54 | SUVZUTHVKIBYOH | C21H18N4O2 | C21H19N4O2 | 358.142424 | 359.1497 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000195 | 173.022,174.0244,185.1073,205.0482,206.0513,213.1022,248.065 | 1.0,0.4954954954954955,0.0940940940940941,0.12112112112112113,0.07507507507507508,0.08308308308308308,0.06406406406406406 | CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 | IOMOQUZQAXSJJI | C28H33N5O3 | C28H34N5O3 | 487.257824 | 488.2651 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000196 | 144.0808,159.0917,173.022,174.0244,185.1073,231.7813 | 0.03403403403403404,0.03903903903903904,1.0,0.4874874874874875,0.22722722722722724,0.03203203203203203 | CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 | IOMOQUZQAXSJJI | C28H33N5O3 | C28H34N5O3 | 487.257824 | 488.2651 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000197 | 173.022,174.0243,205.0482,206.0504,213.1022,217.0459,247.0578,248.0648,249.0699,250.0737,428.2458,456.2394 | 1.0,0.36046511627906974,0.5,0.20736434108527133,0.17829457364341086,0.08139534883720931,0.0755813953488372,0.4631782945736434,0.34689922480620156,0.06782945736434108,0.07751937984496124,0.2441860465116279 | CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 | IOMOQUZQAXSJJI | C28H33N5O3 | C28H34N5O3 | 487.257824 | 488.2651 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000198 | 144.0808,159.0917,173.022,174.0244,185.1073,231.7813 | 0.03586988,0.04079427,1.0,0.48890143,0.22887141,0.03311103 | CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 | IOMOQUZQAXSJJI | C28H33N5O3 | C28H34N5O3 | 487.257824 | 488.2651 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000199 | 173.022,174.0244,185.1073,205.0482,206.0513,213.1022,248.065 | 1.0,0.49600312,0.09580914,0.12277754,0.07679985,0.08475822000000001,0.06504145 | CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 | IOMOQUZQAXSJJI | C28H33N5O3 | C28H34N5O3 | 487.257824 | 488.2651 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000200 | 173.022,174.0243,205.0482,206.0504,213.1022,217.0459,247.0578,248.0648,249.0699,250.0737,428.2458,456.2394 | 1.0,0.36260651000000005,0.50220113,0.20883956,0.18015511,0.08312977999999999,0.07905087,0.46451628,0.34900939999999997,0.0696103,0.08057914999999999,0.24593575 | CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 | IOMOQUZQAXSJJI | C28H33N5O3 | C28H34N5O3 | 487.257824 | 488.2651 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000201 | 83.0491,123.0417,134.0964,141.0509,156.0781,202.0836,216.1383,244.1308,266.1135,284.1254,302.136,384.1765 | 0.16216216216216217,0.04704704704704705,1.0,0.043043043043043044,0.2032032032032032,0.30430430430430433,0.2032032032032032,0.11911911911911911,0.6256256256256256,0.2782782782782783,0.04604604604604605,0.4064064064064064 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.408982 | 806.3982 | [M+Na]+ | Orbitrap | 50 | test | false |
MassSpecGymID0000202 | 384.1765,545.2595,645.3115,806.3987 | 0.17917917917917917,0.05005005005005005,0.1941941941941942,1.0 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.408982 | 806.3982 | [M+Na]+ | Orbitrap | 30 | test | false |
MassSpecGymID0000203 | 134.0964,234.1462,244.1305,262.1411 | 1.0,0.07907907907907907,0.3733733733733734,0.1021021021021021 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 35 | test | true |
MassSpecGymID0000204 | 91.0542,134.0964,244.1305 | 0.043043043043043044,1.0,0.04804804804804805 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 50 | test | true |
MassSpecGymID0000205 | 134.0964,216.1356,234.1462,244.1305,262.1411,362.1935 | 1.0,0.037037037037037035,0.15615615615615616,0.7107107107107107,0.25325325325325326,0.06806806806806807 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000206 | 134.0964,234.1462,244.1305,262.1411,362.1935,523.2776,623.3295 | 0.2072072072072072,0.11311311311311312,1.0,0.6916916916916916,0.05405405405405406,0.04604604604604605,0.035035035035035036 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 20 | test | true |
MassSpecGymID0000207 | 134.0964,202.0836,216.1383,244.1332,266.1135,284.1241,384.1765,402.1871,545.2595,645.3115,806.3987 | 0.056056056056056056,0.03903903903903904,0.036036036036036036,0.05005005005005005,0.2042042042042042,0.1111111111111111,1.0,0.06006006006006006,0.11911911911911911,0.35135135135135137,0.6306306306306306 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.408982 | 806.3982 | [M+Na]+ | Orbitrap | 35 | test | false |
MassSpecGymID0000208 | 244.1332,262.1411,541.289,784.4168 | 0.5185185185185185,0.2722722722722723,0.08508508508508508,1.0 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 10 | test | true |
MassSpecGymID0000209 | 134.0963,234.149,244.1331,262.1438,362.1957 | 0.45345345345345345,0.09009009009009009,1.0,0.5465465465465466,0.13913913913913914 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 47.065008 | test | true |
MassSpecGymID0000210 | 244.1332,262.1438,522.0389,623.3354,784.4183 | 0.6866866866866866,0.39039039039039036,0.05905905905905906,0.037037037037037035,1.0 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 23.532504 | test | true |
MassSpecGymID0000211 | 244.1339,784.4169 | 0.035035035035035036,1.0 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 15.688336 | test | true |
MassSpecGymID0000212 | 134.0964,244.1333,262.144,362.1957,521.9778,522.0373,523.2814,623.3342,784.4168 | 0.043043043043043044,1.0,0.6346346346346347,0.02902902902902903,0.04604604604604605,0.03203203203203203,0.07607607607607608,0.07707707707707707,0.14414414414414414 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 31.376672 | test | true |
MassSpecGymID0000213 | 134.0964,234.1494,244.1331,262.1437,362.195,521.978,522.0402,523.2797,623.3386 | 0.16816816816816818,0.04804804804804805,1.0,0.6106106106106106,0.05805805805805806,0.04504504504504504,0.06406406406406406,0.1001001001001001,0.036036036036036036 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 39.22084 | test | true |
MassSpecGymID0000214 | 134.0963,234.149,244.1331,262.1438,362.1957 | 0.45377110000000004,0.09036730999999999,1.0,0.54747645,0.13923249999999998 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 47.065008 | test | true |
MassSpecGymID0000215 | 134.0964,234.1494,244.1331,262.1437,362.195,521.978,522.0402,523.2797,623.3386 | 0.16895945999999998,0.04890809,1.0,0.6107445899999999,0.05818529,0.04553052,0.06466182,0.10067847,0.03682036 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 39.22084 | test | true |
MassSpecGymID0000216 | 134.0964,244.1333,262.144,362.1957,521.9778,522.0373,523.2814,623.3342,784.4168 | 0.043060879999999996,1.0,0.6348363899999999,0.02918609,0.046324290000000004,0.0321322,0.07657574,0.07750264999999999,0.14440355 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 31.376672 | test | true |
MassSpecGymID0000217 | 244.1332,262.1438,522.0389,623.3354,784.4183 | 0.68708838,0.39042870999999996,0.05926507,0.0374301,1.0 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 23.532504 | test | true |
MassSpecGymID0000218 | 244.1339,784.4169 | 0.0359738,1.0 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409524 | 784.4168 | [M+H]+ | Orbitrap | 15.688336 | test | true |
MassSpecGymID0000219 | 217.579636,223.836243,224.58847,226.693314,228.244705,230.662552,238.118576,241.831665,242.67038,244.131729,247.159622,257.963196,265.467651,266.113739,267.116913,268.12915,268.377655,271.092316,273.545929,275.076752,276.819855,277.29892,277.401337,278.330994,278.407379,281.150391,283.796326,284.124146,285.127686,286.7... | 0.00053959,0.00048818,0.0005492699999999999,0.00054709,0.00044104999999999996,0.0005098500000000001,0.0011697,0.00051123,0.00054223,0.00252501,0.00046745,0.0007437100000000001,0.00056878,0.04902603,0.0035581000000000002,0.0009379999999999999,0.00054901,0.00060512,0.00256797,0.00045055,0.00054103,0.00054427,0.00070164,0... | CC(C)C1C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.409782 | 806.399 | [M+Na]+ | null | null | test | false |
MassSpecGymID0000220 | 74.058708,83.048409,84.051826,91.052841,98.097549,103.054199,105.067505,110.019363,119.073013,123.041489,124.043213,132.081833,133.088196,134.056274,134.096497,135.064697,135.100037,136.074387,137.080887,138.087006,139.035416,141.052216,142.057983,143.051544,143.087219,144.086227,145.064713,146.096069,147.065796,149.08... | 0.00048097,0.006089,0.00039404,0.00050185,0.00074101,0.00043276,0.00043276,0.00032685,0.00132941,0.0065263199999999995,0.00033102,0.00117794,0.00107962,0.00141975,0.09044938,0.00040353,0.0091931,0.00071861,0.00053412,0.000391,0.0007789699999999999,0.00665083,0.00036062999999999997,0.00037506,0.0005360100000000001,0.000... | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.409782 | 806.399 | [M+Na]+ | null | null | test | false |
MassSpecGymID0000221 | 73.063644,74.059204,81.069016,82.064301,83.048302,84.05088,91.054169,92.056015,93.07077,101.059319,103.055092,105.032669,105.06955,107.043991,108.079758,110.05703,114.091354,115.054741,117.069527,118.065552,119.073257,120.075317,121.066299,124.075706,125.082237,128.062271,129.055252,129.06955,131.050751,131.086197,132.... | 0.00135687,0.0019473199999999998,0.0002341,0.00016376000000000002,0.00415914,0.00028868000000000003,0.00600483,0.00029157,0.0004551,0.00133379,0.00044844000000000004,0.00132381,0.00169303,0.00015066,0.00024697,0.00018062000000000002,0.0034428700000000002,0.00025873,0.00249362,0.00199214,0.00885215,0.00071116,0.0005798,... | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409724 | 784.417 | [M+H]+ | null | null | test | false |
MassSpecGymID0000222 | 83.0491,123.0417,134.0964,141.0509,156.0781,202.0836,216.1383,244.1308,266.1135,284.1254,302.136,384.1765 | 0.16396386,0.048003739999999996,1.0,0.04416557,0.20468657,0.30541474,0.20435744,0.12047053999999999,0.6261970800000001,0.27915713,0.04760048,0.40736812 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.408982 | 806.3982 | [M+Na]+ | Orbitrap | 50 | test | false |
MassSpecGymID0000223 | 134.0964,202.0836,216.1383,244.1332,266.1135,284.1241,384.1765,402.1871,545.2595,645.3115,806.3987 | 0.05737406,0.040203119999999995,0.0371184,0.05187132,0.20590445,0.11223373,1.0,0.06111731,0.12073916999999999,0.35215206000000004,0.63176619 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.408982 | 806.3982 | [M+Na]+ | Orbitrap | 35 | test | false |
MassSpecGymID0000224 | 384.1765,545.2595,645.3115,806.3987 | 0.18011603,0.051607139999999996,0.19594753999999998,1.0 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H57N3NaO9 | 783.408982 | 806.3982 | [M+Na]+ | Orbitrap | 30 | test | false |
MassSpecGymID0000226 | 91.0542,134.0964,244.1305 | 0.04479065,1.0,0.04978176 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 50 | test | true |
MassSpecGymID0000227 | 134.0964,234.1462,244.1305,262.1411 | 1.0,0.08063641,0.37453302,0.1031297 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 35 | test | true |
MassSpecGymID0000228 | 134.0964,216.1356,234.1462,244.1305,262.1411,362.1935 | 1.0,0.03833745,0.15744838,0.71176175,0.254278,0.06959308 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000229 | 134.0964,234.1462,244.1305,262.1411,362.1935,523.2776,623.3295 | 0.20829641,0.11439109,1.0,0.6929886399999999,0.05518443000000001,0.04790696,0.03661171 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 20 | test | true |
MassSpecGymID0000230 | 244.1332,262.1411,541.289,784.4168 | 0.51918284,0.27378084999999996,0.08648254,1.0 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.408924 | 784.4162 | [M+H]+ | Orbitrap | 10 | test | true |
MassSpecGymID0000231 | 91.054001,105.069443,118.064911,119.072701,132.080719,134.096191,134.106522,229.109467,244.133255 | 0.06022,0.0197,0.02314,0.07622,0.02237,1.0,0.00966,0.0118,0.03096 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409484 | 784.41676 | [M+H]+ | Orbitrap | 60 | test | true |
MassSpecGymID0000232 | 74.059898,134.096436,143.085419,180.101715,216.138855,234.149078,244.133362,262.111145,262.143982,280.154999,362.196289,395.231689 | 0.0128,0.60334,0.012230000000000001,0.022709999999999998,0.04393,0.17393999999999998,1.0,0.012,0.49094,0.03023,0.10438,0.0115 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409484 | 784.41676 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000233 | 134.096725,234.149368,244.133362,262.14389,362.196136,441.24054,523.279846,623.332214,784.41272 | 0.04632,0.035840000000000004,1.0,0.77288,0.03497,0.01159,0.01932,0.012669999999999999,0.0124 | CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C | GYSCAQFHASJXRS | C45H57N3O9 | C45H58N3O9 | 783.409484 | 784.41676 | [M+H]+ | Orbitrap | 20 | test | true |
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