identifier
stringlengths 20
20
| mzs
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4.09k
| intensities
stringlengths 3
6.65k
| smiles
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255
| inchikey
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14
| formula
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17
| precursor_formula
stringlengths 5
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float64 59.1
998
| precursor_mz
float64 60.1
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| adduct
stringclasses 2
values | instrument_type
stringclasses 2
values | collision_energy
float64 0
358
⌀ | fold
stringclasses 3
values | simulation_challenge
bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0000456 | 83.0491,167.1165,191.073,192.0808,195.1115,208.0743,221.1073,223.123,225.1009,261.1386,268.1418,277.1547,305.1271,348.168,544.2918 | 0.05105105105105105,0.1111111111111111,0.055055055055055056,0.03403403403403404,0.15715715715715717,0.13513513513513514,0.06706706706706707,1.0,0.06406406406406406,0.14314314314314314,0.21921921921921922,0.6856856856856857,0.8878878878878879,0.16816816816816818,0.03203203203203203 | 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 | 30 | val | true |
MassSpecGymID0000457 | 290.1248,584.2843 | 0.4574574574574575,1.0 | 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 | 10 | val | false |
MassSpecGymID0000458 | 138.0523,247.0828,290.1248,334.1716,360.1509,362.1665,444.1894,541.2421,584.2843 | 0.031031031031031032,0.11311311311311312,1.0,0.06306306306306306,0.05305305305305305,0.08508508508508508,0.05005005005005005,0.25325325325325326,0.07607607607607608 | 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 | 30 | val | false |
MassSpecGymID0000459 | 83.0491,153.0645,167.1165,191.073,192.0808,195.1115,208.0743,221.1073,223.123,225.1009,261.1386,268.1444,277.1309,277.1533,305.1271,320.1731,348.168 | 0.07907907907907907,0.04804804804804805,0.18518518518518517,0.07307307307307308,0.07707707707707707,0.21521521521521522,0.2072072072072072,0.13613613613613615,1.0,0.055055055055055056,0.12112112112112113,0.14014014014014015,0.1941941941941942,0.2982982982982983,0.5265265265265265,0.031031031031031032,0.05805805805805806 | 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 | 35 | val | true |
MassSpecGymID0000460 | 223.123,225.1009,261.1386,268.1418,277.1533,305.1271,348.168,544.2918,562.3024 | 0.33233233233233234,0.03903903903903904,0.03803803803803804,0.22322322322322322,0.5995995995995996,0.6906906906906907,0.42742742742742745,1.0,0.042042042042042045 | 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 | 20 | val | true |
MassSpecGymID0000461 | 138.0523,237.1196,247.0828,263.0989,265.1145,290.1248,317.1199,326.1248,334.1716,346.1352,360.1509,362.1665,398.1823,444.1894,541.2421 | 0.0990990990990991,0.07207207207207207,0.25325325325325326,0.03203203203203203,0.03403403403403404,1.0,0.04904904904904905,0.03403403403403404,0.0970970970970971,0.04804804804804805,0.05405405405405406,0.06706706706706707,0.07207207207207207,0.15315315315315314,0.2732732732732733 | 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 | 35 | val | false |
MassSpecGymID0000462 | 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 | 0.08898248,0.03265172,0.045979229999999996,0.7399101,0.24083615000000003,0.05421439,0.04595574,0.03892672,0.21306263,0.03315785,0.10719866,0.03704837,0.1583413,0.23060476000000002,0.27518583,0.03735772,0.039812059999999996,0.09122804999999999,0.22682755,1.0,0.06960109,0.07243938,0.07396195,0.09637454,0.037872750000000004,0.37088248999999995,0.56403967,0.15092018,0.05606464,0.03497323,0.16605740000000002,0.38961975000000004,0.06514557,0.06566754999999999,0.20604406,0.30233662,0.20481569,0.09725986,0.03580983,0.27297678000000003,0.15849622,0.03242091,0.29677024,0.19761832999999998,0.04193066,0.03951307 | 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 |
MassSpecGymID0000463 | 138.0523,237.1196,247.0828,263.0989,265.1145,290.1248,317.1199,326.1248,334.1716,346.1352,360.1509,362.1665,398.1823,444.1894,541.2421 | 0.10069193,0.07302253,0.25415751,0.03389711,0.03557831,1.0,0.0500679,0.035083630000000005,0.09859059,0.04926618000000001,0.05548663,0.06822431,0.07399548,0.1548641,0.27444462000000003 | 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 | 35 | val | false |
MassSpecGymID0000464 | 138.0523,247.0828,290.1248,334.1716,360.1509,362.1665,444.1894,541.2421,584.2843 | 0.03282759,0.11434082,1.0,0.06459024000000001,0.054646879999999995,0.08619509,0.05106719,0.25444495,0.07737688000000001 | 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 | 30 | val | false |
MassSpecGymID0000465 | 290.1248,362.1665,541.2421,584.2843 | 1.0,0.08643485999999999,0.0837019,0.4033251 | 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 |
MassSpecGymID0000466 | 290.1248,584.2843 | 0.45811579,1.0 | 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 | 10 | val | false |
MassSpecGymID0000467 | 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 | 0.042816900000000005,0.15641708,0.22796605,0.19790695,0.05499454,0.09430538000000001,0.33112292,0.051634229999999996,0.03857942,0.26983758,0.07924992,0.06162544,0.21252442,0.50689578,0.10498344,0.13601781000000002,0.03847642,0.08372365,0.055757339999999996,0.62846977,0.15674971,0.04346673,0.03252201,0.50127479,1.0,0.07663658,0.044611859999999996,0.06424397,0.03361765,0.04644616,0.03435366,0.22593253000000002,0.07101318 | 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 |
MassSpecGymID0000468 | 83.0491,153.0645,167.1165,191.073,192.0808,195.1115,208.0743,221.1073,223.123,225.1009,261.1386,268.1444,277.1309,277.1533,305.1271,320.1731,348.168 | 0.08017601,0.04927251,0.18621735,0.0743093,0.07899602,0.21667763,0.20837647,0.1375618,1.0,0.05698628,0.12202152,0.14136248,0.19503326,0.29985858,0.52752932,0.0321909,0.05920665 | 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 | 35 | val | true |
MassSpecGymID0000469 | 83.0491,167.1165,191.073,192.0808,195.1115,208.0743,221.1073,223.123,225.1009,261.1386,268.1418,277.1547,305.1271,348.168,544.2918 | 0.052786059999999996,0.11271165,0.05617258,0.035624829999999996,0.15873488,0.1368684,0.06820738999999999,1.0,0.06577530999999999,0.14415117,0.22023025000000002,0.68652089,0.88808149,0.16947264,0.0339342 | 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 | 30 | val | true |
MassSpecGymID0000470 | 223.123,225.1009,261.1386,268.1418,277.1533,305.1271,348.168,544.2918,562.3024 | 0.33348905,0.04046285,0.039003670000000004,0.22455959,0.60028419,0.69184907,0.42856063,1.0,0.043159590000000005 | 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 | 20 | val | true |
MassSpecGymID0000471 | 544.2918,562.3024 | 1.0,0.52281298 | 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 |
MassSpecGymID0000472 | 67.0542,81.0699,82.0651,84.0808,93.0699,95.0855,107.0855,109.1012,119.0855,121.1012,133.1012,135.1168,147.1168,149.1325,175.1481,178.0499,180.0655,187.1481,189.1638,190.0499,191.0577,192.0655,205.1587,216.0655,216.1019,218.0812,226.0863,228.0992,230.0812,232.0968,242.0812,243.089,244.0968,245.1046,246.1125,256.0968,296.1281,366.2037,368.2193,380.2193,384.2143,396.2143,398.2299,408.2507,414.2248,421.1367,432.2507,434.2663,448.2456,450.2612 | 0.031031031031031032,0.04904904904904905,0.044044044044044044,0.05005005005005005,0.042042042042042045,0.1011011011011011,0.0890890890890891,0.08008008008008008,0.06806806806806807,0.09309309309309309,0.13713713713713713,0.05305305305305305,0.044044044044044044,0.06106106106106106,0.03303303303303303,0.34934934934934936,0.06706706706706707,0.04804804804804805,0.16716716716716717,0.23123123123123124,0.055055055055055056,0.33933933933933935,0.03303303303303303,0.07207207207207207,0.07207207207207207,0.08008008008008008,0.06006006006006006,0.03803803803803804,0.12012012012012012,0.07007007007007007,0.08708708708708708,0.1111111111111111,1.0,0.09309309309309309,0.11711711711711711,0.036036036036036036,0.03903903903903904,0.03803803803803804,0.2182182182182182,0.27927927927927926,0.12212212212212212,0.3533533533533533,0.044044044044044044,0.03903903903903904,0.05905905905905906,0.12612612612612611,0.05405405405405406,0.13513513513513514,0.03403403403403404,0.06006006006006006 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H71N2O11 | 898.497424 | 899.5047 | [M+H]+ | Orbitrap | 50 | test | true |
MassSpecGymID0000473 | 492.2718,877.4974,921.4872 | 0.06106106106106106,0.09509509509509509,1.0 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H70N2NaO11 | 898.497382 | 921.4866 | [M+Na]+ | Orbitrap | 35 | test | false |
MassSpecGymID0000474 | 244.0968,384.2143,434.2663,450.2612,611.3089,627.3038,645.3144,673.3101,799.4654,817.476,818.4753,835.4865,853.4998,863.4841,881.4947 | 0.03803803803803804,0.07007007007007007,0.11011011011011011,0.07907907907907907,0.043043043043043044,0.16816816816816818,0.04604604604604605,0.035035035035035036,0.1091091091091091,1.0,0.036036036036036036,0.3933933933933934,0.031031031031031032,0.13113113113113112,0.08708708708708708 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H71N2O11 | 898.497424 | 899.5047 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000475 | 817.476,835.4865,853.4998,863.4841,881.4947,882.4926,899.5053 | 0.12912912912912913,0.23123123123123124,0.11311311311311312,0.25725725725725723,1.0,0.036036036036036036,0.7977977977977978 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H71N2O11 | 898.497424 | 899.5047 | [M+H]+ | Orbitrap | 20 | test | true |
MassSpecGymID0000476 | 474.2612,486.1734,491.2878,492.2718,499.1837,520.2667,637.3214,653.3179,669.3128,859.4841,875.4817,877.4974,878.4966,903.4766,921.4872 | 0.042042042042042045,0.04604604604604605,0.22422422422422422,0.7457457457457457,0.037037037037037035,0.0970970970970971,0.044044044044044044,0.14014014014014015,0.1011011011011011,0.17617617617617617,0.18518518518518517,1.0,0.06306306306306306,0.07507507507507508,0.3783783783783784 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H70N2NaO11 | 898.497382 | 921.4866 | [M+Na]+ | Orbitrap | 50 | test | false |
MassSpecGymID0000477 | 178.0499,189.1638,244.0968,246.1125,368.222,380.222,384.2143,396.2169,421.1367,432.2507,434.2663,450.2612,468.2745,609.2932,611.3089,627.3038,645.3144,799.4654,817.476,818.4753,835.4865 | 0.04604604604604605,0.03403403403403404,0.24324324324324326,0.03403403403403404,0.1031031031031031,0.08308308308308308,0.27927927927927926,0.08508508508508508,0.07307307307307308,0.044044044044044044,0.3203203203203203,0.22722722722722724,0.04504504504504504,0.05805805805805806,0.12612612612612611,0.32932932932932935,0.04704704704704705,0.14314314314314314,1.0,0.04004004004004004,0.14814814814814814 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H71N2O11 | 898.497424 | 899.5047 | [M+H]+ | Orbitrap | 35 | test | true |
MassSpecGymID0000478 | 474.2612,486.1734,491.2878,492.2718,499.1837,520.2667,637.3214,653.3179,669.3128,859.4841,875.4817,877.4974,878.4966,903.4766,921.4872 | 0.04370429,0.04743387,0.22557314,0.74612934,0.0387468,0.09860685999999999,0.04552842,0.14186142999999998,0.10273942999999999,0.17738187,0.18696593,1.0,0.06416058,0.07651764,0.37902333 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H70N2NaO11 | 898.497382 | 921.4866 | [M+Na]+ | Orbitrap | 50 | test | false |
MassSpecGymID0000479 | 492.2718,877.4974,921.4872 | 0.0620399,0.09659941999999999,1.0 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H70N2NaO11 | 898.497382 | 921.4866 | [M+Na]+ | Orbitrap | 35 | test | false |
MassSpecGymID0000481 | 67.0542,81.0699,82.0651,84.0808,93.0699,95.0855,107.0855,109.1012,119.0855,121.1012,133.1012,135.1168,147.1168,149.1325,175.1481,178.0499,180.0655,187.1481,189.1638,190.0499,191.0577,192.0655,205.1587,216.0655,216.1019,218.0812,226.0863,228.0992,230.0812,232.0968,242.0812,243.089,244.0968,245.1046,246.1125,256.0968,296.1281,366.2037,368.2193,380.2193,384.2143,396.2143,398.2299,408.2507,414.2248,421.1367,432.2507,434.2663,448.2456,450.2612 | 0.03215023,0.05068382,0.04589861,0.051872369999999994,0.04381382,0.10275359,0.09098872999999999,0.08189567,0.06985038,0.09476120999999998,0.13896738,0.054334879999999995,0.04545112,0.06284751,0.03430107,0.35091063,0.06834526,0.04993219,0.1683691,0.23212175,0.05699213,0.34013482000000006,0.03453386,0.073601,0.07386243,0.08194770999999999,0.06172765,0.03977121,0.12120998999999999,0.07114397,0.08808842,0.11264105,1.0,0.09464623,0.11884295,0.03712123,0.040110669999999994,0.03924766,0.2191367,0.28086516,0.12378767,0.35473424000000003,0.04599771,0.04098458,0.0602815,0.12757759999999999,0.055284690000000004,0.13617069,0.035943010000000004,0.061757530000000005 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H71N2O11 | 898.497424 | 899.5047 | [M+H]+ | Orbitrap | 50 | test | true |
MassSpecGymID0000482 | 178.0499,189.1638,244.0968,246.1125,368.222,380.222,384.2143,396.2169,421.1367,432.2507,434.2663,450.2612,468.2745,609.2932,611.3089,627.3038,645.3144,799.4654,817.476,818.4753,835.4865 | 0.047868,0.03537043,0.24427961,0.03535796,0.10425979,0.08416039,0.28022269,0.08635275,0.07433745,0.045010209999999995,0.32146537000000003,0.22804216,0.046410410000000006,0.059064189999999996,0.12749342,0.33070722,0.04812743,0.14420256,1.0,0.04120634,0.14935546 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H71N2O11 | 898.497424 | 899.5047 | [M+H]+ | Orbitrap | 35 | test | true |
MassSpecGymID0000483 | 244.0968,384.2143,434.2663,450.2612,611.3089,627.3038,645.3144,673.3101,799.4654,817.476,818.4753,835.4865,853.4998,863.4841,881.4947 | 0.039598390000000004,0.07138104,0.11174268,0.08087713,0.044242819999999995,0.1692408,0.04750584,0.03688648,0.1103229,1.0,0.037679119999999997,0.39431565,0.03246416,0.13268557,0.08800473 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H71N2O11 | 898.497424 | 899.5047 | [M+H]+ | Orbitrap | 30 | test | true |
MassSpecGymID0000484 | 817.476,835.4865,853.4998,863.4841,881.4947,882.4926,899.5053 | 0.13095806,0.23294952,0.11442034,0.25863119,1.0,0.03771346,0.7984799300000001 | C[C@@H]1CCC2[C@@]([C@@]13CC4=C(C=C5C(=C4O3)CN(C5=O)CCCC[C@@H](C(=O)O)N6CC7=C8C(=C(C=C7C6=O)O)C[C@@]9(O8)[C@@H](CCC1[C@@]9(C[C@H]([C@H](C1(C)C)O)O)C)C)O)(CC[C@H](C2(C)C)O)C | ZRTGPZGAMCJZNA | C52H70N2O11 | C52H71N2O11 | 898.497424 | 899.5047 | [M+H]+ | Orbitrap | 20 | test | true |
MassSpecGymID0000486 | 120.0808,217.0859,324.1594,327.1465,328.1543,352.1543,370.1649,380.1492,398.1598 | 0.16516516516516516,0.03303303303303303,0.13513513513513514,0.04804804804804805,0.13613613613613615,0.04804804804804805,1.0,0.23823823823823823,0.16216216216216217 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000487 | 370.1649,398.1598 | 0.06706706706706707,1.0 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000488 | 56.1132,56.4247,74.6511,78.4145,90.7357,99.0558,103.0542,106.0651,111.7314,120.0808,130.0651,131.073,148.6646,163.0754,164.0832,172.0757,179.0941,186.7493,190.0863,201.7836,208.0968,210.2095,217.0859,236.0917,257.0319,264.1145 | 0.07807807807807808,0.07007007007007007,0.11211211211211211,0.07507507507507508,0.07907907907907907,0.08108108108108109,0.2042042042042042,0.36536536536536535,0.08808808808808809,0.7177177177177178,0.38738738738738737,0.11311311311311312,0.0990990990990991,0.13813813813813813,0.11411411411411411,0.12712712712712712,0.1931931931931932,0.08008008008008008,1.0,0.0890890890890891,0.12112112112112113,0.1011011011011011,0.15515515515515516,0.43543543543543545,0.0990990990990991,0.14514514514514515 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000489 | 370.1649,380.1492,398.1598 | 0.7127127127127127,0.18018018018018017,1.0 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000490 | 51.5099,57.1774,59.4776,63.6294,67.464,68.5099,106.0651,107.7831,110.0898,120.0808,130.0651,179.0941,217.0859,235.448,236.0917,268.8264,298.9514,307.1329,324.1594,327.1465,328.1543,361.7541,370.1649,380.1492 | 0.07907907907907907,0.07307307307307308,0.06606606606606606,0.06706706706706707,0.07007007007007007,0.07807807807807808,0.18018018018018017,0.07507507507507508,0.07707707707707707,0.8548548548548549,0.14814814814814814,0.09309309309309309,0.32732732732732733,0.1011011011011011,0.13113113113113112,0.07907907907907907,0.09309309309309309,0.1841841841841842,0.4014014014014014,0.16616616616616617,0.15215215215215216,0.09509509509509509,1.0,0.13013013013013014 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000491 | 56.1132,56.4247,74.6511,78.4145,90.7357,99.0558,103.0542,106.0651,111.7314,120.0808,130.0651,131.073,148.6646,163.0754,164.0832,172.0757,179.0941,186.7493,190.0863,201.7836,208.0968,210.2095,217.0859,236.0917,257.0319,264.1145 | 0.07956131,0.07102112,0.11321488,0.07697345,0.08029871999999999,0.08240594,0.20568546999999998,0.36649645,0.0893075,0.7184287899999999,0.38874524,0.11496497,0.10050136999999999,0.13999016,0.11582986999999999,0.12840038,0.19439848,0.08180198000000001,1.0,0.09070767,0.12231884000000001,0.10245457999999999,0.15676823,0.43613959,0.10016688,0.14637271 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000492 | 51.5099,57.1774,59.4776,63.6294,67.464,68.5099,106.0651,107.7831,110.0898,120.0808,130.0651,179.0941,217.0859,235.448,236.0917,268.8264,298.9514,307.1329,324.1594,327.1465,328.1543,361.7541,370.1649,380.1492 | 0.08016742,0.07474832000000001,0.06759463,0.06859458,0.07132566,0.07909268,0.18100938,0.07614947,0.07835112,0.8557197200000001,0.14962164,0.09402887,0.32894326,0.10207666,0.13231256,0.08006273,0.09403185,0.18535836,0.40296976,0.16707725,0.15302774,0.09621312,1.0,0.1318668 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000493 | 120.0808,217.0859,324.1594,327.1465,328.1543,352.1543,370.1649,380.1492,398.1598 | 0.16609521000000002,0.03406428,0.13669852999999998,0.04989341,0.13717835,0.049908400000000006,1.0,0.23910536000000002,0.16342609 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000494 | 370.1649,380.1492,398.1598 | 0.7130789,0.18188457,1.0 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000495 | 370.1649,398.1598 | 0.06893418,1.0 | CCOC(=O)C(CC1=CC=CC=C1)NC(=O)C2=C(C3=C(CC(OC3=O)C)C=C2)O | XXAVUHHKDMGGBR | C22H23NO6 | C22H24NO6 | 397.152024 | 398.1593 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000496 | 67.0551,69.0345,79.0553,81.0708,91.0552,93.0699,95.0502,95.0865,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,121.1012,123.0804,131.0855,133.1012,135.0804,143.0855,145.1012,147.0804,147.1168,149.0961,157.1012,159.1168,161.0961,161.1325,167.0315,175.1481,185.1325,187.1118,189.1274,193.0471,203.1431,219.0628,231.138,245.0784,249.0733,253.1223,263.089,271.1305,275.0526,293.0632,293.0996,319.0788,523.1963,567.2201 | 0.03903903903903904,0.035035035035035036,0.0960960960960961,0.2002002002002002,0.043043043043043044,0.15915915915915915,0.1971971971971972,0.14614614614614616,0.22122122122122123,0.1111111111111111,0.037037037037037035,0.04004004004004004,0.25225225225225223,0.14614614614614616,0.04604604604604605,0.037037037037037035,0.12712712712712712,0.1001001001001001,0.04104104104104104,0.17317317317317318,0.08208208208208208,0.13613613613613615,0.09509509509509509,0.09109109109109109,0.0990990990990991,0.23023023023023023,0.0920920920920921,0.04504504504504504,0.03803803803803804,0.10710710710710711,0.11711711711711711,0.037037037037037035,0.036036036036036036,0.0890890890890891,0.12812812812812813,0.24324324324324326,1.0,0.036036036036036036,0.043043043043043044,0.07207207207207207,0.6756756756756757,0.03203203203203203,0.2722722722722723,0.08608608608608609,0.042042042042042045,0.07707707707707707,0.2702702702702703,0.18218218218218218 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H36NaO10 | 544.230282 | 567.2195 | [M+Na]+ | Orbitrap | 40 | train | false |
MassSpecGymID0000497 | 81.0711,93.0699,105.0699,109.0648,121.0648,123.0804,145.1012,157.1029,161.0961,171.1168,185.1325,191.0703,195.1168,201.1274,213.1274,231.138,235.0601,249.1485,375.1802,483.2013,527.2276,545.2381 | 0.035035035035035036,0.04104104104104104,0.16416416416416416,0.05005005005005005,0.05405405405405406,0.11711711711711711,0.04004004004004004,0.03403403403403404,0.031031031031031032,0.03803803803803804,0.11311311311311312,0.03203203203203203,0.04104104104104104,0.13713713713713713,0.17217217217217218,0.6846846846846847,0.04804804804804805,0.3833833833833834,0.05105105105105105,0.03303303303303303,0.03903903903903904,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000498 | 231.138,249.1485,545.2381 | 0.05905905905905906,0.037037037037037035,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000499 | 58.8737,59.732,60.6383,78.2858,79.0554,81.0709,93.0709,95.0502,95.0855,97.0648,99.0441,105.0699,107.0855,109.0648,111.0441,117.0699,119.0855,121.0648,123.0804,125.0597,131.0855,133.0648,133.1012,135.0804,139.0754,143.0855,145.1012,149.0961,157.1012,159.0804,159.1168,161.0597,161.0961,162.4074,165.9045,171.1168,175.1118,177.6301,183.1168,185.1325,189.0546,189.1274,195.1168,201.1274,203.1431,213.1274,219.138,231.138,233.0835,235.0601,249.1485,311.9089,403.5657,404.2832,502.0456,545.2381 | 0.031031031031031032,0.035035035035035036,0.036036036036036036,0.03903903903903904,0.03903903903903904,0.2652652652652653,0.3533533533533533,0.06006006006006006,0.09509509509509509,0.042042042042042045,0.07707707707707707,0.985985985985986,0.16116116116116116,0.35035035035035034,0.037037037037037035,0.04804804804804805,0.06606606606606606,0.34934934934934936,0.4674674674674675,0.06006006006006006,0.13213213213213212,0.05905905905905906,0.042042042042042045,0.05405405405405406,0.04804804804804805,0.1921921921921922,0.07307307307307308,0.042042042042042045,0.1961961961961962,0.04804804804804805,0.08608608608608609,0.07607607607607608,0.06606606606606606,0.04004004004004004,0.04004004004004004,0.1971971971971972,0.08808808808808809,0.04604604604604605,0.1931931931931932,0.35135135135135137,0.05305305305305305,0.05205205205205205,0.16016016016016016,0.3663663663663664,0.08608608608608609,0.2732732732732733,0.055055055055055056,1.0,0.07807807807807808,0.06106106106106106,0.42242242242242245,0.042042042042042045,0.04604604604604605,0.043043043043043044,0.03903903903903904,0.06306306306306306 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000500 | 219.0628,231.138,263.089,275.055,293.0996,337.0894,493.2221,523.1963,567.2201 | 0.07307307307307308,0.2802802802802803,0.2802802802802803,0.03903903903903904,0.03803803803803804,0.05405405405405406,0.07107107107107107,0.23323323323323322,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H36NaO10 | 544.230282 | 567.2195 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000501 | 58.2636,64.2411,65.0393,67.0553,69.0346,71.6084,79.0552,81.071,91.0542,93.0699,95.0491,95.0855,105.0699,107.0491,107.0855,109.0648,115.0542,117.0699,119.0855,121.0648,123.0804,128.0621,129.0699,131.0855,133.0648,133.1012,135.0804,136.0155,142.0777,143.0855,145.1012,147.0804,149.0961,157.1012,159.078,159.1168,171.1168,231.138,273.0182,326.0632,353.0937,382.7841 | 0.04804804804804805,0.05205205205205205,0.06706706706706707,0.3833833833833834,0.13913913913913914,0.056056056056056056,0.4184184184184184,0.5575575575575575,0.5095095095095095,0.7347347347347347,0.8108108108108109,0.25625625625625625,1.0,0.08108108108108109,0.2912912912912913,0.07307307307307308,0.07007007007007007,0.15415415415415415,0.8228228228228228,0.14714714714714713,0.1001001001001001,0.11211211211211211,0.14714714714714713,0.3053053053053053,0.1011011011011011,0.2722722722722723,0.14514514514514515,0.06306306306306306,0.08508508508508508,0.4174174174174174,0.1061061061061061,0.24924924924924924,0.11211211211211211,0.1001001001001001,0.06706706706706707,0.3613613613613614,0.08608608608608609,0.13113113113113112,0.06006006006006006,0.07607607607607608,0.08008008008008008,0.06906906906906907 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H36NaO10 | 544.230282 | 567.2195 | [M+Na]+ | Orbitrap | 55 | train | false |
MassSpecGymID0000502 | 61.0938,62.0451,67.0554,69.0344,71.3671,78.0281,79.0553,81.0709,91.0542,93.0335,93.0699,95.0491,95.0855,97.0284,97.0648,97.1719,99.0441,105.0699,107.0491,107.0855,109.0648,118.8604,119.0855,121.0648,123.0804,125.0597,131.0855,133.0648,135.0804,142.0777,143.0855,145.0648,147.1168,151.4038,156.0934,157.1012,159.0804,159.1168,161.0597,161.0961,165.0546,170.109,171.1168,173.1325,183.1168,185.1325,201.1274,203.1431,213.1274,231.138,249.1485 | 0.037037037037037035,0.04504504504504504,0.05805805805805806,0.062062062062062065,0.044044044044044044,0.05005005005005005,0.0960960960960961,0.36936936936936937,0.10710710710710711,0.05105105105105105,0.42542542542542544,0.1041041041041041,0.2062062062062062,0.08208208208208208,0.05005005005005005,0.05205205205205205,0.08108108108108109,1.0,0.08408408408408409,0.11011011011011011,0.2882882882882883,0.04604604604604605,0.07407407407407407,0.28128128128128127,0.4034034034034034,0.07107107107107107,0.06306306306306306,0.05805805805805806,0.05805805805805806,0.06606606606606606,0.2862862862862863,0.07107107107107107,0.05405405405405406,0.05005005005005005,0.07307307307307308,0.1041041041041041,0.05305305305305305,0.12112112112112113,0.062062062062062065,0.04904904904904905,0.05205205205205205,0.06106106106106106,0.08108108108108109,0.1021021021021021,0.07807807807807808,0.23223223223223224,0.11911911911911911,0.08608608608608609,0.056056056056056056,0.25725725725725723,0.04904904904904905 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000503 | 50.2337,51.0339,53.0398,67.0553,69.0345,73.2215,79.0553,80.8772,81.0708,82.3842,91.0552,93.0709,95.0502,95.0855,97.0284,97.0648,99.0441,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,123.0804,128.0621,129.0699,131.0855,133.0648,141.0699,142.0777,143.0855,144.0934,145.0648,145.1012,147.0804,155.0855,157.1012,159.1168,161.0597,161.0961,165.0699,168.0934,171.1168,340.6464 | 0.035035035035035036,0.031031031031031032,0.03803803803803804,0.17117117117117117,0.04704704704704705,0.031031031031031032,0.2782782782782783,0.031031031031031032,0.4124124124124124,0.03303303303303303,0.4114114114114114,0.3333333333333333,0.3103103103103103,0.27127127127127126,0.08708708708708708,0.04104104104104104,0.062062062062062065,1.0,0.08408408408408409,0.17517517517517517,0.08708708708708708,0.18518518518518517,0.21921921921921922,0.26126126126126126,0.04704704704704705,0.062062062062062065,0.25825825825825827,0.06506506506506507,0.06306306306306306,0.08808808808808809,0.26626626626626626,0.037037037037037035,0.07607607607607608,0.06306306306306306,0.05105105105105105,0.057057057057057055,0.07907907907907907,0.03903903903903904,0.06006006006006006,0.05905905905905906,0.07207207207207207,0.04704704704704705,0.05305305305305305,0.042042042042042045 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000504 | 58.2636,64.2411,65.0393,67.0553,69.0346,71.6084,79.0552,81.071,91.0542,93.0699,95.0491,95.0855,105.0699,107.0491,107.0855,109.0648,115.0542,117.0699,119.0855,121.0648,123.0804,128.0621,129.0699,131.0855,133.0648,133.1012,135.0804,136.0155,142.0777,143.0855,145.1012,147.0804,149.0961,157.1012,159.078,159.1168,171.1168,231.138,273.0182,326.0632,353.0937,382.7841 | 0.04944274,0.053591269999999996,0.06856961,0.38477953,0.14076326,0.057507840000000005,0.41937747999999997,0.55869278,0.5108406999999999,0.73595252,0.8111982999999999,0.25722482,1.0,0.0829494,0.29275205,0.07409887,0.07195731,0.15530481,0.82306449,0.14845012000000002,0.10197263,0.1135242,0.14870748,0.30617408,0.10230853,0.27344876,0.14699549,0.06403979,0.08601948999999999,0.41809685,0.10786941,0.25062463,0.11386539000000001,0.10179707,0.06882684,0.36287883,0.08761345000000001,0.13254849999999999,0.06149727000000001,0.07725911,0.08160065,0.07086553999999999 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H36NaO10 | 544.230282 | 567.2195 | [M+Na]+ | Orbitrap | 55 | train | false |
MassSpecGymID0000505 | 67.0551,69.0345,79.0553,81.0708,91.0552,93.0699,95.0502,95.0865,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,121.1012,123.0804,131.0855,133.1012,135.0804,143.0855,145.1012,147.0804,147.1168,149.0961,157.1012,159.1168,161.0961,161.1325,167.0315,175.1481,185.1325,187.1118,189.1274,193.0471,203.1431,219.0628,231.138,245.0784,249.0733,253.1223,263.089,271.1305,275.0526,293.0632,293.0996,319.0788,523.1963,567.2201 | 0.040903919999999996,0.03661105,0.09795,0.20101592000000001,0.04481442,0.16050334,0.19875874,0.14716139,0.22282374000000002,0.11286628,0.03802314,0.041401349999999996,0.25340934,0.14758627000000002,0.04751645,0.03883346,0.12812967,0.10192778000000001,0.04216089,0.17418246,0.08328365,0.13770432,0.09683223999999999,0.09228179,0.1002637,0.23145772999999997,0.09363386,0.0464043,0.03954256,0.10812350999999999,0.11853016,0.03809394,0.03734523,0.09082657,0.12999924,0.24443023,1.0,0.03787082,0.04441345,0.07337012,0.67606412,0.03304068,0.27317874,0.08769001,0.043166750000000004,0.07808365,0.27193726,0.18323564 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H36NaO10 | 544.230282 | 567.2195 | [M+Na]+ | Orbitrap | 40 | train | false |
MassSpecGymID0000506 | 219.0628,231.138,263.089,275.055,293.0996,337.0894,493.2221,523.1963,567.2201 | 0.07465517,0.28127657,0.28151655000000003,0.04066387,0.03932396,0.05528716,0.07287254,0.23401852,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H36NaO10 | 544.230282 | 567.2195 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000508 | 50.2337,51.0339,53.0398,67.0553,69.0345,73.2215,79.0553,80.8772,81.0708,82.3842,91.0552,93.0709,95.0502,95.0855,97.0284,97.0648,99.0441,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,123.0804,128.0621,129.0699,131.0855,133.0648,141.0699,142.0777,143.0855,144.0934,145.0648,145.1012,147.0804,155.0855,157.1012,159.1168,161.0597,161.0961,165.0699,168.0934,171.1168,340.6464 | 0.036374710000000005,0.032158030000000004,0.039436149999999996,0.17227088,0.04855603,0.03292117,0.27989791,0.0324921,0.41308366999999996,0.03447426,0.41229089,0.33433050000000003,0.31126216,0.27214201,0.08894524000000001,0.04208354,0.06362762,1.0,0.08545451,0.17609708000000002,0.08883745,0.18683974,0.22023097,0.26228792,0.048710899999999994,0.06364872,0.25941393,0.06691079,0.0646876,0.08920864999999999,0.26719845,0.038672569999999996,0.0771246,0.06423719,0.052201899999999996,0.05819858,0.08053003,0.04055134,0.061353099999999994,0.06012303,0.07305704,0.04867874,0.054917629999999995,0.04373886 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000509 | 61.0938,62.0451,67.0554,69.0344,71.3671,78.0281,79.0553,81.0709,91.0542,93.0335,93.0699,95.0491,95.0855,97.0284,97.0648,97.1719,99.0441,105.0699,107.0491,107.0855,109.0648,118.8604,119.0855,121.0648,123.0804,125.0597,131.0855,133.0648,135.0804,142.0777,143.0855,145.0648,147.1168,151.4038,156.0934,157.1012,159.0804,159.1168,161.0597,161.0961,165.0546,170.109,171.1168,173.1325,183.1168,185.1325,201.1274,203.1431,213.1274,231.138,249.1485 | 0.03874005,0.04696683,0.05926389000000001,0.06398321,0.045038159999999994,0.05136749,0.09709459000000001,0.37036302,0.10839593,0.05271858,0.42692621000000003,0.10515573,0.20718845000000002,0.08380554,0.051094850000000004,0.05379555,0.08253378,1.0,0.08523742000000001,0.11197165999999999,0.28986438,0.04700748,0.07525643,0.28257226,0.40412391999999997,0.07287056,0.06468779,0.05991789,0.059418030000000004,0.06727104,0.28711269,0.07229173,0.055049890000000004,0.05169168,0.07466454,0.10547375,0.054266220000000004,0.12225403,0.06332191,0.05057081,0.05350667,0.06250888,0.08236333,0.10351901,0.07918425,0.23395833,0.12039892,0.08786812,0.057381650000000006,0.25834671,0.05029388 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000510 | 58.8737,59.732,60.6383,78.2858,79.0554,81.0709,93.0709,95.0502,95.0855,97.0648,99.0441,105.0699,107.0855,109.0648,111.0441,117.0699,119.0855,121.0648,123.0804,125.0597,131.0855,133.0648,133.1012,135.0804,139.0754,143.0855,145.1012,149.0961,157.1012,159.0804,159.1168,161.0597,161.0961,162.4074,165.9045,171.1168,175.1118,177.6301,183.1168,185.1325,189.0546,189.1274,195.1168,201.1274,203.1431,213.1274,219.138,231.138,233.0835,235.0601,249.1485,311.9089,403.5657,404.2832,502.0456,545.2381 | 0.03246391,0.036397309999999995,0.03749354,0.04001424,0.040538109999999995,0.26688388,0.3540124,0.061613379999999995,0.09648484,0.043151400000000006,0.07873725000000001,0.98629525,0.1623895,0.3515571,0.038542309999999996,0.049977020000000004,0.06765301,0.3501959,0.46893062999999996,0.06124458,0.13343771999999998,0.0603147,0.04372137,0.055004109999999995,0.04915324,0.19305595,0.0743097,0.04341482,0.19751596,0.049735800000000004,0.08784971000000001,0.07751326,0.0676432,0.04155126,0.04123838,0.19899565,0.08988495,0.04707163,0.19411452,0.35251944,0.05401066,0.053525289999999996,0.16143032000000002,0.36798875000000003,0.08785492,0.27492836,0.05651751,1.0,0.07949107999999999,0.06210748,0.42383488999999996,0.04348804999999999,0.04716601,0.04467551,0.04083791,0.06411459 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000511 | 81.0711,93.0699,105.0699,109.0648,121.0648,123.0804,145.1012,157.1029,161.0961,171.1168,185.1325,191.0703,195.1168,201.1274,213.1274,231.138,235.0601,249.1485,375.1802,483.2013,527.2276,545.2381 | 0.03657266,0.042595270000000005,0.16571618000000002,0.05175308,0.05502100000000001,0.11881546999999999,0.041116679999999996,0.03531935,0.03204642,0.03920852,0.11419462,0.03322653,0.04261399,0.13809632,0.17321646999999998,0.6852123,0.0493182,0.38485027000000005,0.05259812,0.03463729,0.04048665,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000512 | 231.138,249.1485,545.2381 | 0.06033474,0.03802003,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C/C=C\C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(C)O | GTONGKBINDTWOM | C29H36O10 | C29H37O10 | 544.230324 | 545.2376 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000513 | 70.0651,153.0658,169.0608,172.0757,181.0608,188.0706,191.0577,198.0913,199.0866,201.0784,202.0863,202.1226,210.0913,227.0815,228.1019,230.1176,240.1019,242.1176,255.0764,258.1125,259.1203,260.1241,295.1077,296.1367,310.1186,313.1183,322.1101,323.1264,324.1343,331.1288,336.1343,338.1135,342.1421,350.1472,352.1292,356.1241,364.1629,370.1397,372.119,378.1448,392.1578,410.171,428.1816,448.2204,476.218,477.1171,494.2286 | 0.2092092092092092,0.031031031031031032,0.03803803803803804,0.031031031031031032,0.03303303303303303,0.037037037037037035,0.031031031031031032,0.7677677677677678,0.05805805805805806,0.04604604604604605,0.09509509509509509,0.03803803803803804,0.05205205205205205,0.08608608608608609,0.04804804804804805,0.2982982982982983,0.15815815815815815,0.06906906906906907,0.2002002002002002,0.031031031031031032,0.03803803803803804,0.05305305305305305,0.09509509509509509,0.03303303303303303,0.17617617617617617,0.17017017017017017,0.07207207207207207,0.11511511511511512,0.20520520520520522,0.04804804804804805,0.03303303303303303,0.14014014014014015,0.05405405405405406,0.037037037037037035,0.6816816816816816,0.06606606606606606,0.07407407407407407,1.0,0.062062062062062065,0.05205205205205205,0.07607607607607608,0.06506506506506507,0.07107107107107107,0.043043043043043044,0.04804804804804805,0.07207207207207207,0.04004004004004004 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000514 | 70.0651,98.06,125.0709,141.0658,146.06,147.0679,148.0757,153.0658,156.0682,158.06,159.0679,160.0757,167.073,172.0757,173.0835,174.0913,176.0706,182.06,183.0679,184.0631,184.0757,185.0709,186.055,187.0992,188.0706,197.0835,198.0913,199.0866,200.0706,202.1226,209.0709,210.0913,211.0839,212.0553,213.0658,215.0788,227.0815,230.0659,231.0764,235.0866,240.1019,252.0866,253.0972,255.0737,259.0713 | 1.0,0.035035035035035036,0.03303303303303303,0.043043043043043044,0.03203203203203203,0.06106106106106106,0.0890890890890891,0.03303303303303303,0.037037037037037035,0.08208208208208208,0.06506506506506507,0.15115115115115116,0.042042042042042045,0.14614614614614616,0.03303303303303303,0.1021021021021021,0.04604604604604605,0.036036036036036036,0.21421421421421422,0.21621621621621623,0.08808808808808809,0.08408408408408409,0.05905905905905906,0.03903903903903904,0.06506506506506507,0.08208208208208208,0.3943943943943944,0.6396396396396397,0.14614614614614616,0.055055055055055056,0.05405405405405406,0.05005005005005005,0.05005005005005005,0.055055055055055056,0.22322322322322322,0.05905905905905906,0.3123123123123123,0.03803803803803804,0.17317317317317318,0.03403403403403404,0.05905905905905906,0.06406406406406406,0.03903903903903904,0.044044044044044044,0.055055055055055056 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000515 | 70.0651,125.0709,141.0658,148.0757,153.0658,154.0499,160.0757,169.0608,172.0757,174.0913,176.0706,184.0757,188.0706,189.1022,190.0863,191.0577,192.0615,197.0835,198.0913,199.0866,200.0706,200.107,201.0784,202.0499,202.0863,202.1226,210.0913,211.0839,212.107,213.0658,217.0972,227.0815,228.1019,230.0839,230.1176,231.0764,240.1019,241.0608,242.1176,245.0921,253.0972,255.0764,259.0713,267.1128,273.087,281.0921,285.1234,294.1237,295.105,296.1394,297.1207,303.1339,306.1237,310.1186,313.1183,321.1081,322.1101,323.1264,324.1343,338.1135,352.1292,370.1397,372.119,379.0435,397.0581 | 0.7267267267267268,0.04104104104104104,0.04704704704704705,0.04804804804804805,0.06906906906906907,0.03203203203203203,0.07607607607607608,0.05405405405405406,0.13313313313313313,0.1111111111111111,0.08008008008008008,0.06706706706706707,0.1031031031031031,0.03903903903903904,0.03403403403403404,0.06106106106106106,0.037037037037037035,0.06006006006006006,1.0,0.3913913913913914,0.06806806806806807,0.06006006006006006,0.04104104104104104,0.035035035035035036,0.17117117117117117,0.1891891891891892,0.07607607607607608,0.05805805805805806,0.03903903903903904,0.0970970970970971,0.0920920920920921,0.43543543543543545,0.06806806806806807,0.035035035035035036,0.2552552552552553,0.03303303303303303,0.21021021021021022,0.07607607607607608,0.07307307307307308,0.08808808808808809,0.05305305305305305,0.6016016016016016,0.13013013013013014,0.11211211211211211,0.05305305305305305,0.042042042042042045,0.05205205205205205,0.031031031031031032,0.1041041041041041,0.0920920920920921,0.03903903903903904,0.03803803803803804,0.06106106106106106,0.23623623623623624,0.11311311311311312,0.037037037037037035,0.08708708708708708,0.1921921921921922,0.22922922922922923,0.08008008008008008,0.2932932932932933,0.2602602602602603,0.055055055055055056,0.05905905905905906,0.04704704704704705 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000516 | 70.0651,98.06,125.0709,126.055,141.0658,148.0757,153.0658,158.06,160.0757,172.0757,174.0913,176.0706,183.0679,184.0757,186.055,188.0706,189.1022,191.0577,197.0835,198.0913,199.0866,200.0706,200.107,202.0499,202.0863,202.1226,209.0709,210.0913,211.0839,212.107,213.0658,215.0788,217.0972,227.0815,228.1019,230.1176,231.0764,239.0815,240.1019,241.0608,243.0764,245.0921,252.0893,253.0945,255.0764,259.0713,267.1128,279.1128,283.0601,295.1356,296.1394,310.1186,322.1101,323.1264,324.1316,352.1305,379.0435 | 1.0,0.036036036036036036,0.044044044044044044,0.05005005005005005,0.06606606606606606,0.07807807807807808,0.07607607607607608,0.04004004004004004,0.11511511511511512,0.14914914914914915,0.14514514514514515,0.08508508508508508,0.056056056056056056,0.0960960960960961,0.04904904904904905,0.1011011011011011,0.05305305305305305,0.043043043043043044,0.06606606606606606,0.7387387387387387,0.6816816816816816,0.0980980980980981,0.056056056056056056,0.031031031031031032,0.1021021021021021,0.1781781781781782,0.04904904904904905,0.06506506506506507,0.06606606606606606,0.043043043043043044,0.1971971971971972,0.05005005005005005,0.07207207207207207,0.5625625625625625,0.04804804804804805,0.13313313313313313,0.0990990990990991,0.03903903903903904,0.17717717717717718,0.07307307307307308,0.03303303303303303,0.07507507507507508,0.057057057057057055,0.06406406406406406,0.37737737737737737,0.14814814814814814,0.10810810810810811,0.042042042042042045,0.04704704704704705,0.03903903903903904,0.043043043043043044,0.09509509509509509,0.03803803803803804,0.06606606606606606,0.04904904904904905,0.037037037037037035,0.037037037037037035 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000517 | 198.0913,230.1176,240.1019,313.1183,314.1751,324.1316,331.1288,338.1135,352.1292,356.1241,364.1656,370.1397,378.1421,382.1734,392.1605,394.1761,396.1554,410.171,428.1816,429.1894,436.1867,448.2204,476.218,494.1472,494.2286,512.2391 | 0.45845845845845845,0.16616616616616617,0.07507507507507508,0.0990990990990991,0.05405405405405406,0.042042042042042045,0.03403403403403404,0.05105105105105105,0.3733733733733734,0.056056056056056056,0.06706706706706707,1.0,0.03403403403403404,0.13613613613613615,0.0940940940940941,0.03903903903903904,0.08808808808808809,0.15215215215215216,0.25325325325325326,0.06606606606606606,0.03303303303303303,0.031031031031031032,0.1001001001001001,0.042042042042042045,0.38738738738738737,0.991991991991992 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 10 | val | true |
MassSpecGymID0000518 | 70.0651,98.06,125.0709,141.0658,146.06,147.0679,148.0757,153.0658,156.0682,158.06,159.0679,160.0757,167.073,172.0757,173.0835,174.0913,176.0706,182.06,183.0679,184.0631,184.0757,185.0709,186.055,187.0992,188.0706,197.0835,198.0913,199.0866,200.0706,202.1226,209.0709,210.0913,211.0839,212.0553,213.0658,215.0788,227.0815,230.0659,231.0764,235.0866,240.1019,252.0866,253.0972,255.0737,259.0713 | 1.0,0.03644659,0.03441285,0.04479876,0.03322403,0.06270946000000001,0.090974,0.03480951,0.03846011,0.08306372,0.06644800000000001,0.15224185,0.04331072,0.14700046,0.03444585,0.10383334,0.04710873,0.037453349999999996,0.21576122,0.21727346,0.08987223,0.08594753000000001,0.060752009999999995,0.04098204,0.06667838,0.08365309,0.39586426,0.64025041,0.14785919,0.056529619999999996,0.055713290000000006,0.051475799999999995,0.051783029999999994,0.05678444,0.22495826000000002,0.060321879999999994,0.31326355,0.03964445,0.17488772,0.035942129999999996,0.06047179,0.06522586000000001,0.040638629999999995,0.045286160000000006,0.056984190000000004 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000519 | 70.0651,98.06,125.0709,126.055,141.0658,148.0757,153.0658,158.06,160.0757,172.0757,174.0913,176.0706,183.0679,184.0757,186.055,188.0706,189.1022,191.0577,197.0835,198.0913,199.0866,200.0706,200.107,202.0499,202.0863,202.1226,209.0709,210.0913,211.0839,212.107,213.0658,215.0788,217.0972,227.0815,228.1019,230.1176,231.0764,239.0815,240.1019,241.0608,243.0764,245.0921,252.0893,253.0945,255.0764,259.0713,267.1128,279.1128,283.0601,295.1356,296.1394,310.1186,322.1101,323.1264,324.1316,352.1305,379.0435 | 1.0,0.03795858,0.04551122999999999,0.05125206,0.06734157,0.07943755000000001,0.07779846,0.04150347,0.11618814000000001,0.1506701,0.1468294,0.08695146,0.05735289,0.09740462000000001,0.050205229999999997,0.10203787,0.05486945000000001,0.04430769,0.06790743,0.73956664,0.6828966,0.09958342,0.05739417,0.03293998,0.10374262,0.17973453,0.050839340000000004,0.06648049,0.06716964,0.04488656,0.19861605000000002,0.05171187,0.07383905,0.56370475,0.04916501,0.13480685,0.10055216,0.040020990000000006,0.1785973,0.0743932,0.03413914,0.07685483,0.05885769,0.06575127,0.37842193,0.14979296,0.10921351,0.043140929999999994,0.048459909999999995,0.04098307,0.04434139,0.09698598,0.03923478,0.06787296000000001,0.050518299999999995,0.038142140000000005,0.03878943 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000520 | 70.0651,125.0709,141.0658,148.0757,153.0658,154.0499,160.0757,169.0608,172.0757,174.0913,176.0706,184.0757,188.0706,189.1022,190.0863,191.0577,192.0615,197.0835,198.0913,199.0866,200.0706,200.107,201.0784,202.0499,202.0863,202.1226,210.0913,211.0839,212.107,213.0658,217.0972,227.0815,228.1019,230.0839,230.1176,231.0764,240.1019,241.0608,242.1176,245.0921,253.0972,255.0764,259.0713,267.1128,273.087,281.0921,285.1234,294.1237,295.105,296.1394,297.1207,303.1339,306.1237,310.1186,313.1183,321.1081,322.1101,323.1264,324.1343,338.1135,352.1292,370.1397,372.119,379.0435,397.0581 | 0.72795849,0.042464339999999996,0.048974159999999996,0.04936199,0.07092446,0.0335806,0.07795248,0.05525475,0.13482091000000002,0.11271254000000001,0.08140287,0.06883304,0.10464332000000001,0.04003069,0.0359497,0.06268533999999999,0.03892665,0.0617433,1.0,0.39238723,0.06989626,0.0618336,0.042875579999999996,0.03654045,0.17222499,0.19068712000000002,0.07785242,0.059351320000000006,0.040963469999999995,0.09868503,0.09390190000000001,0.4369881,0.06973447,0.03653017,0.25649311,0.03499865,0.21189219999999998,0.07755066000000001,0.07474655000000001,0.08944736,0.05416537,0.60213431,0.13187616,0.11337277999999999,0.054346189999999996,0.04334377,0.05325734,0.032865479999999996,0.10520841,0.093887,0.04045416,0.0397908,0.06249796,0.23724335,0.11474285999999999,0.03866301,0.08803366,0.19344856,0.23046909,0.08119435,0.29450964,0.26189926,0.05660977,0.0608532,0.04811456 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000521 | 70.0651,153.0658,169.0608,172.0757,181.0608,188.0706,191.0577,198.0913,199.0866,201.0784,202.0863,202.1226,210.0913,227.0815,228.1019,230.1176,240.1019,242.1176,255.0764,258.1125,259.1203,260.1241,295.1077,296.1367,310.1186,313.1183,322.1101,323.1264,324.1343,331.1288,336.1343,338.1135,342.1421,350.1472,352.1292,356.1241,364.1629,370.1397,372.119,378.1448,392.1578,410.171,428.1816,448.2204,476.218,477.1171,494.2286 | 0.21031209,0.032135699999999996,0.0397369,0.03218128,0.03496154,0.03891366,0.03209567,0.7682994999999999,0.059999159999999996,0.04713982,0.09649276000000001,0.03903309,0.05367354,0.08776734,0.04933334,0.29937593,0.1593815,0.07036818,0.2014148,0.032452220000000004,0.03935366,0.05415913,0.09664016,0.03465696,0.17707820000000002,0.17136375,0.07318053,0.11617647,0.20634827,0.049847999999999996,0.034328,0.141862,0.05535078,0.03849494,0.6824009,0.06721930000000001,0.07529935,1.0,0.06334886,0.05399101,0.07708991,0.06681854000000001,0.07205586,0.044352169999999996,0.04906085,0.07365804,0.04168716 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000522 | 198.0913,230.1176,240.1019,313.1183,314.1751,324.1316,331.1288,338.1135,352.1292,356.1241,364.1656,370.1397,378.1421,382.1734,392.1605,394.1761,396.1554,410.171,428.1816,429.1894,436.1867,448.2204,476.218,494.1472,494.2286,512.2391 | 0.45911074,0.16767916,0.07654028,0.10033863,0.055064270000000005,0.04323159000000001,0.035900249999999995,0.052197440000000005,0.37411511,0.05762126,0.06859422999999999,1.0,0.03554995,0.13727303,0.09503161,0.04008789,0.08984854,0.15325544000000002,0.25472731,0.06789075,0.03495786,0.032963,0.1010087,0.04313328,0.38814456999999997,0.99244611 | CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C | LRXYHMMJJCTUMY | C27H33N3O7 | C27H34N3O7 | 511.231324 | 512.2386 | [M+H]+ | Orbitrap | 10 | val | true |
MassSpecGymID0000523 | 91.0542,417.1604,471.2094,474.8356,488.236,516.2309 | 0.07407407407407407,0.16516516516516516,0.11311311311311312,0.07707707707707707,0.04004004004004004,1.0 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 10 | val | true |
MassSpecGymID0000524 | 51.4932,55.055,59.05,72.0808,86.0964,91.0542,109.9761,140.1434,165.0978,185.1648,213.1598,231.0632,232.9284,250.938,259.0576,287.7769,304.0777,344.1461,372.1403,514.3874 | 0.03403403403403404,0.035035035035035036,0.04104104104104104,1.0,0.95995995995996,0.37537537537537535,0.037037037037037035,0.03903903903903904,0.03403403403403404,0.5815815815815816,0.24224224224224225,0.2932932932932933,0.18018018018018017,0.04704704704704705,0.4244244244244244,0.03903903903903904,0.3383383383383383,0.04604604604604605,0.07007007007007007,0.05105105105105105 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000525 | 55.0551,59.0499,72.0808,84.9603,86.0922,86.0964,91.0542,131.9936,158.9283,231.062 | 0.07807807807807808,0.036036036036036036,1.0,0.04804804804804805,0.031031031031031032,0.6616616616616616,0.23023023023023023,0.10510510510510511,0.05105105105105105,0.18618618618618618 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000526 | 55.0551,59.0499,72.0808,86.0964,91.0542,185.1648,205.01,231.062,259.0569 | 0.035035035035035036,0.05105105105105105,1.0,0.973973973973974,0.24024024024024024,0.2012012012012012,0.036036036036036036,0.41541541541541543,0.11811811811811812 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000527 | 59.0501,62.9948,72.0816,85.396,86.0964,91.0542,91.2691,93.1261,105.031,108.7024,126.2289,132.5927,148.1934,153.672,185.1648,213.1604,226.343,232.2469,259.0556,304.0784,344.1434,358.1233,372.141,389.1655,403.1461,417.1625,443.2145,471.2094,474.8348,488.236 | 0.13013013013013014,0.06606606606606606,0.5125125125125125,0.06806806806806807,0.7587587587587588,0.6276276276276276,0.06406406406406406,0.07707707707707707,0.08608608608608609,0.08208208208208208,0.07407407407407407,0.07407407407407407,0.08308308308308308,0.08108108108108109,0.8238238238238238,0.7077077077077077,0.07607607607607608,0.07607607607607608,0.30430430430430433,0.7827827827827828,0.11211211211211211,0.14314314314314314,0.8328328328328328,0.0890890890890891,0.3303303303303303,1.0,0.08508508508508508,0.4594594594594595,0.1091091091091091,0.4124124124124124 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000528 | 55.0551,59.0499,72.0808,84.9603,86.0922,86.0964,91.0542,131.9936,158.9283,231.062 | 0.07995982,0.0375926,1.0,0.04950221,0.03299242,0.66292453,0.23152112,0.10698776,0.052216649999999996,0.18701146999999999 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000529 | 55.0551,59.0499,72.0808,86.0964,91.0542,185.1648,205.01,231.062,259.0569 | 0.036337760000000004,0.052863389999999996,1.0,0.97499258,0.24161107999999998,0.20248097,0.03795534,0.41661974999999996,0.11975319000000001 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000530 | 51.4932,55.055,59.05,72.0808,86.0964,91.0542,109.9761,140.1434,165.0978,185.1648,213.1598,231.0632,232.9284,250.938,259.0576,287.7769,304.0777,344.1461,372.1403,514.3874 | 0.03599987,0.036092719999999995,0.04296494,1.0,0.9603772700000001,0.37627761,0.03847077,0.04037359,0.03597338,0.58270929,0.24379487,0.29492502000000004,0.18196341,0.04897588,0.42594233000000004,0.040672230000000004,0.33953327,0.047297589999999994,0.07174947000000001,0.05241261 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000531 | 59.0501,62.9948,72.0816,85.396,86.0964,91.0542,91.2691,93.1261,105.031,108.7024,126.2289,132.5927,148.1934,153.672,185.1648,213.1604,226.343,232.2469,259.0556,304.0784,344.1434,358.1233,372.141,389.1655,403.1461,417.1625,443.2145,471.2094,474.8348,488.236 | 0.13109987,0.06742361,0.51348127,0.06989664000000001,0.75951312,0.62859864,0.06599542,0.07889668999999999,0.08716526999999999,0.08354276000000001,0.07515587,0.07594468,0.08488857,0.08299266,0.8247703,0.70895005,0.07790243000000001,0.07715896,0.30576267,0.7835174899999999,0.11375562,0.14444883,0.8335936599999999,0.09036362,0.33178399,1.0,0.0867916,0.46078659,0.11084656000000001,0.41362321 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000532 | 91.0542,417.1604,471.2094,474.8356,488.236,516.2309 | 0.07550674,0.16678967,0.11445287,0.07841025,0.04123715,1.0 | CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)NC2=O)C(C)C | KRQRRZFXHYYNSO | C22H37N5O5S2 | C22H38N5O5S2 | 515.223024 | 516.2303 | [M+H]+ | Orbitrap | 10 | val | true |
MassSpecGymID0000533 | 70.0659,180.0808,192.0808,197.1073,197.1285,208.0757,208.0995,221.1073,223.123,225.1022,237.1022,249.1009,249.1234,251.1179,268.1444,277.0972,292.1444 | 0.04604604604604605,0.13213213213213212,0.05005005005005005,0.07007007007007007,0.042042042042042045,1.0,0.06006006006006006,0.04704704704704705,0.8238238238238238,0.3913913913913914,0.031031031031031032,0.04804804804804805,0.06706706706706707,0.04904904904904905,0.1841841841841842,0.05005005005005005,0.03203203203203203 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000534 | 70.0659,167.073,180.0808,182.0964,191.073,192.0808,194.0964,197.1073,197.1271,207.0679,207.089,208.0757,208.0995,221.1073,223.123,225.1022 | 0.05305305305305305,0.03303303303303303,0.34734734734734735,0.04704704704704705,0.0990990990990991,0.14014014014014015,0.04704704704704705,0.04004004004004004,0.03203203203203203,0.12312312312312312,0.1011011011011011,1.0,0.1781781781781782,0.1091091091091091,0.4624624624624625,0.13813813813813813 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000535 | 516.2605,534.2711 | 0.035035035035035036,1.0 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 10 | val | true |
MassSpecGymID0000536 | 208.0757,223.123,225.1022,249.1234,251.1179,268.1444,277.0972,320.1394,488.2656,516.2605,534.2711 | 0.1011011011011011,0.14014014014014015,0.13213213213213212,0.03303303303303303,0.056056056056056056,0.6596596596596597,0.06006006006006006,0.1001001001001001,0.03303303303303303,0.19119119119119118,1.0 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000537 | 180.0808,197.1073,208.0757,223.123,225.1022,237.1022,249.1009,249.1234,251.1179,267.1366,268.1444,277.0972,292.1418,320.1394,488.2656,534.2711 | 0.04004004004004004,0.04004004004004004,0.8208208208208209,0.8378378378378378,0.5325325325325325,0.056056056056056056,0.04604604604604605,0.16516516516516516,0.14314314314314314,0.06006006006006006,1.0,0.17517517517517517,0.07507507507507508,0.09309309309309309,0.04104104104104104,0.08508508508508508 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000538 | 70.0659,167.073,180.0808,182.0964,191.073,192.0808,194.0964,197.1073,197.1271,207.0679,207.089,208.0757,208.0995,221.1073,223.123,225.1022 | 0.054645200000000005,0.03446489,0.34823585,0.048926,0.10094474,0.14185309000000002,0.04818931,0.041891559999999994,0.03309434,0.12450053,0.10259437,1.0,0.17953782000000001,0.11028613,0.46349626,0.13911646 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000539 | 70.0659,180.0808,192.0808,197.1073,197.1285,208.0757,208.0995,221.1073,223.123,225.1022,237.1022,249.1009,249.1234,251.1179,268.1444,277.0972,292.1444 | 0.04720151,0.13383723,0.051762800000000005,0.07149914,0.04321824999999999,1.0,0.06147586000000001,0.04897147,0.8241526,0.3927436,0.03204333,0.049823849999999996,0.06888009,0.050485749999999996,0.18594051,0.051346460000000003,0.03385423 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000540 | 180.0808,197.1073,208.0757,223.123,225.1022,237.1022,249.1009,249.1234,251.1179,267.1366,268.1444,277.0972,292.1418,320.1394,488.2656,534.2711 | 0.04135953,0.041538729999999996,0.82120734,0.8386492099999999,0.53385319,0.0575699,0.04734274,0.1665197,0.14457235000000002,0.06171541999999999,1.0,0.17650036,0.07677377,0.09484249,0.042192860000000006,0.08611908 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000541 | 208.0757,223.123,225.1022,249.1234,251.1179,268.1444,277.0972,320.1394,488.2656,516.2605,534.2711 | 0.10237732,0.14101692,0.13378823,0.03458047,0.057298159999999994,0.66031993,0.061846,0.10104465,0.0340462,0.19247675,1.0 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000542 | 516.2605,534.2711 | 0.03639105,1.0 | CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]3(N1C(=O)[C@](O3)(C)NC(=O)[C@H]4CN([C@@H]5CC6=CNC7=CC=CC(=C67)C5=C4)C)O | BGHDUTQZGWOQIA | C29H35N5O5 | C29H36N5O5 | 533.263224 | 534.2705 | [M+H]+ | Orbitrap | 10 | val | true |
MassSpecGymID0000566 | 55.019,55.0552,57.0345,57.0709,67.0188,67.0554,69.0708,71.0138,71.0865,72.0454,79.0551,81.0709,83.0137,83.05,83.0855,86.0611,86.0973,91.0542,93.0699,95.0855,96.0444,97.0284,97.0648,97.1012,100.0393,107.0491,107.0855,109.0648,111.0804,114.055,115.039,121.0648,123.0315,124.0393,125.0233,125.0597,125.0961,127.039,135.0804,138.0913,139.039,139.0754,141.042,142.0499,143.0342,152.107,153.091,156.1019,163.0754,180.1019,181.0859,198.1125 | 0.2222222222222222,0.15815815815815815,0.036036036036036036,0.36736736736736736,0.03803803803803804,0.08608608608608609,0.1841841841841842,0.03803803803803804,0.031031031031031032,0.11711711711711711,0.1011011011011011,0.05905905905905906,1.0,0.04504504504504504,0.23823823823823823,0.035035035035035036,0.25725725725725723,0.1011011011011011,0.17217217217217218,0.11211211211211211,0.1961961961961962,0.6776776776776777,0.17517517517517517,0.12112112112112113,0.3973973973973974,0.05805805805805806,0.1041041041041041,0.031031031031031032,0.4264264264264264,0.05305305305305305,0.8018018018018018,0.12112112112112113,0.03303303303303303,0.2702702702702703,0.7277277277277278,0.23123123123123124,0.14414414414414414,0.05005005005005005,0.18218218218218218,0.15015015015015015,0.3183183183183183,0.17017017017017017,0.06006006006006006,0.6306306306306306,0.23523523523523523,0.03803803803803804,0.3133133133133133,0.1011011011011011,0.03303303303303303,0.1041041041041041,0.05005005005005005,0.11411411411411411 | CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O | CEIZFXOZIQNICU | C10H15NO3 | C10H16NO3 | 197.104624 | 198.1119 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000568 | 55.0188,55.0554,57.0709,69.0708,71.0866,81.0708,83.0138,83.0865,86.0974,93.0699,95.0855,96.0454,97.0284,97.0648,97.1012,100.0393,107.0855,109.1012,111.0804,113.0233,115.039,121.0648,121.1012,124.0393,125.0233,125.0597,125.0961,127.039,128.107,135.0804,138.0913,139.039,139.0754,142.0499,143.0343,152.107,153.091,156.1019,163.0754,163.1487,171.1016,180.1019,180.1745,181.0859,181.1594,198.1125 | 0.036036036036036036,0.1001001001001001,0.1961961961961962,0.15315315315315314,0.044044044044044044,0.11011011011011011,0.28928928928928926,0.3883883883883884,0.12412412412412413,0.13513513513513514,0.09109109109109109,0.03403403403403404,0.2802802802802803,0.15515515515515516,0.2092092092092092,0.24924924924924924,0.16616616616616617,0.035035035035035036,0.24424424424424424,0.043043043043043044,0.7317317317317318,0.03303303303303303,0.0940940940940941,0.15115115115115116,0.7437437437437437,0.42742742742742745,0.1841841841841842,0.05205205205205205,0.03903903903903904,0.17517517517517517,0.14214214214214213,0.5395395395395396,0.34034034034034033,0.5645645645645646,0.15115115115115116,0.036036036036036036,1.0,0.1061061061061061,0.04104104104104104,0.08208208208208208,0.07907907907907907,0.3183183183183183,0.04004004004004004,0.3063063063063063,0.05405405405405406,0.984984984984985 | CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O | CEIZFXOZIQNICU | C10H15NO3 | C10H16NO3 | 197.104624 | 198.1119 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000570 | 57.071,69.0709,83.0864,97.1012,107.0855,111.0804,115.039,121.1012,125.0233,125.0597,125.0961,139.039,139.0754,142.0499,153.091,163.1485,180.1019,181.0859,181.159,198.1125 | 0.05005005005005005,0.044044044044044044,0.13513513513513514,0.09009009009009009,0.057057057057057055,0.06806806806806807,0.09009009009009009,0.05805805805805806,0.11411411411411411,0.12712712712712712,0.04804804804804805,0.12112112112112113,0.10810810810810811,0.15115115115115116,0.3333333333333333,0.13013013013013014,0.1021021021021021,0.16116116116116116,0.09309309309309309,1.0 | CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O | CEIZFXOZIQNICU | C10H15NO3 | C10H16NO3 | 197.104624 | 198.1119 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000571 | 55.019,55.0552,57.0345,57.0709,67.0188,67.0554,69.0708,71.0138,71.0865,72.0454,79.0551,81.0709,83.0137,83.05,83.0855,86.0611,86.0973,91.0542,93.0699,95.0855,96.0444,97.0284,97.0648,97.1012,100.0393,107.0491,107.0855,109.0648,111.0804,114.055,115.039,121.0648,123.0315,124.0393,125.0233,125.0597,125.0961,127.039,135.0804,138.0913,139.039,139.0754,141.042,142.0499,143.0342,152.107,153.091,156.1019,163.0754,180.1019,181.0859,198.1125 | 0.22397191,0.1593642,0.0370303,0.36804929999999997,0.039226830000000004,0.08753211999999999,0.18597287999999998,0.0398074,0.03238165,0.11810000000000001,0.10230949,0.06001682,1.0,0.04626458000000001,0.23926692,0.03616347,0.25897101,0.10292059,0.17316320000000002,0.11374496,0.19779732,0.6789132600000001,0.17664185,0.1223541,0.39857453,0.05918921,0.10563314,0.03275431,0.42766304,0.05448277,0.80257078,0.12215071999999999,0.0347736,0.27137582,0.72804612,0.23218119,0.14502705999999999,0.05192323,0.18303707,0.15178369,0.3191154,0.17141108,0.06143218,0.63197319,0.23650755,0.039986350000000004,0.31414767,0.10246533,0.03435969,0.10584329,0.05163907,0.11588736000000001 | CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O | CEIZFXOZIQNICU | C10H15NO3 | C10H16NO3 | 197.104624 | 198.1119 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000572 | 55.0188,55.0554,57.0709,69.0708,71.0866,81.0708,83.0138,83.0865,86.0974,93.0699,95.0855,96.0454,97.0284,97.0648,97.1012,100.0393,107.0855,109.1012,111.0804,113.0233,115.039,121.0648,121.1012,124.0393,125.0233,125.0597,125.0961,127.039,128.107,135.0804,138.0913,139.039,139.0754,142.0499,143.0343,152.107,153.091,156.1019,163.0754,163.1487,171.1016,180.1019,180.1745,181.0859,181.1594,198.1125 | 0.03774509,0.10108492,0.19744561000000002,0.15474167,0.045848009999999995,0.11122862,0.29047128,0.38993217999999996,0.12547927,0.1361652,0.09211942000000001,0.0355945,0.2817009,0.15685303,0.21033206,0.25044632,0.16731284999999999,0.03665586,0.24556016,0.0449008,0.73239075,0.03463493,0.09561312,0.15261296,0.7446208300000001,0.42864052,0.18596882999999997,0.053953179999999996,0.04015097,0.17631488999999997,0.14330126999999998,0.54006541,0.34113285,0.56562047,0.1524654,0.03794139,1.0,0.10733165,0.042689000000000005,0.08343785000000001,0.0804894,0.31966142999999997,0.041063859999999994,0.30700049,0.055768139999999994,0.9852593199999999 | CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O | CEIZFXOZIQNICU | C10H15NO3 | C10H16NO3 | 197.104624 | 198.1119 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000573 | 57.071,69.0709,83.0864,97.1012,107.0855,111.0804,115.039,121.1012,125.0233,125.0597,125.0961,139.039,139.0754,142.0499,153.091,163.1485,180.1019,181.0859,181.159,198.1125 | 0.05111921,0.04568846,0.13674029000000001,0.09157113,0.058542430000000006,0.06955679,0.09123576,0.059598490000000004,0.11511301,0.12884843,0.04909924,0.12297072999999999,0.10952211,0.15253565,0.33477176,0.13125567999999999,0.10312198,0.16203961,0.09402519,1.0 | CC[C@H](C)[C@H]1C(=C(C(=O)N1)C(=O)C)O | CEIZFXOZIQNICU | C10H15NO3 | C10H16NO3 | 197.104624 | 198.1119 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000576 | 70.0659,91.0542,98.06,120.0808,167.073,180.0808,181.0886,182.0964,187.123,190.0651,191.073,192.0808,194.0964,207.0679,207.0917,208.0757,208.0995,221.1073,223.123,224.1281,225.1022,277.1322 | 0.16816816816816818,0.13413413413413414,0.03903903903903904,0.18618618618618618,0.09109109109109109,0.6156156156156156,0.03303303303303303,0.07207207207207207,0.07607607607607608,0.03203203203203203,0.33233233233233234,0.3013013013013013,0.07007007007007007,0.2872872872872873,0.0920920920920921,1.0,0.14214214214214213,0.19119119119119118,0.4044044044044044,0.031031031031031032,0.03803803803803804,0.06506506506506507 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000577 | 70.0659,191.073,208.0757,215.1179,221.1073,223.123,225.1022,243.1128,245.1285,259.123,261.1386,268.1444,277.1335,295.1441,305.1285,325.1547,348.1707 | 0.08108108108108109,0.13613613613613615,0.7007007007007007,0.05805805805805806,0.057057057057057055,0.8238238238238238,0.44644644644644643,0.14114114114114115,0.24024024024024024,0.06306306306306306,0.3213213213213213,0.42742742742742745,0.2702702702702703,0.07807807807807808,1.0,0.3333333333333333,0.1881881881881882 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000579 | 208.0757,223.123,225.1022,251.1179,261.1386,268.1444,277.1335,295.1441,305.1285,325.1547,343.1652,348.1707,567.2602,592.2918,610.3024 | 0.08408408408408409,0.27127127127127126,0.21621621621621623,0.03903903903903904,0.09309309309309309,0.4694694694694695,0.04104104104104104,0.06606606606606606,1.0,0.3203203203203203,0.07007007007007007,0.3743743743743744,0.06906906906906907,0.5345345345345346,0.45345345345345345 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000580 | 70.0651,83.0491,91.0542,180.0808,191.073,192.0808,208.0757,208.0968,215.1179,221.1073,223.123,225.1022,243.1128,245.1285,251.1179,259.123,261.1386,268.1444,277.1335,305.1285,325.1547 | 0.0970970970970971,0.043043043043043044,0.07007007007007007,0.14914914914914915,0.1931931931931932,0.15215215215215216,1.0,0.05805805805805806,0.10810810810810811,0.14714714714714713,0.8578578578578578,0.2702702702702703,0.15715715715715717,0.21021021021021022,0.06006006006006006,0.05205205205205205,0.1091091091091091,0.09309309309309309,0.37037037037037035,0.25825825825825827,0.06006006006006006 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000581 | 70.0659,91.0542,98.06,120.0808,167.073,180.0808,181.0886,182.0964,187.123,190.0651,191.073,192.0808,194.0964,207.0679,207.0917,208.0757,208.0995,221.1073,223.123,224.1281,225.1022,277.1322 | 0.16979679999999997,0.13583731,0.040218559999999993,0.18747434999999998,0.09211486,0.61607302,0.03444793,0.07389103999999999,0.0771054,0.03347161,0.33360801,0.3026341,0.07163264,0.28803473,0.09332452,1.0,0.14346988,0.19205537,0.405723,0.0321424,0.039365290000000004,0.06657843 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 55 | val | true |
MassSpecGymID0000582 | 70.0651,83.0491,91.0542,180.0808,191.073,192.0808,208.0757,208.0968,215.1179,221.1073,223.123,225.1022,243.1128,245.1285,251.1179,259.123,261.1386,268.1444,277.1335,305.1285,325.1547 | 0.09845501000000001,0.04424298,0.07158727,0.15095617,0.19456237999999998,0.15355224,1.0,0.05912833,0.10981678,0.14807610999999998,0.8583668299999999,0.27191766,0.15895013,0.21141051,0.06109566,0.05311715,0.11033343999999999,0.09463872999999999,0.37129282,0.25926176,0.061320690000000004 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 40 | val | true |
MassSpecGymID0000583 | 70.0659,191.073,208.0757,215.1179,221.1073,223.123,225.1022,243.1128,245.1285,259.123,261.1386,268.1444,277.1335,295.1441,305.1285,325.1547,348.1707 | 0.08240282,0.13749393,0.70198289,0.059450409999999995,0.05816745,0.82486687,0.44731363,0.14214067,0.24170149,0.06462021,0.32215299000000003,0.42855154,0.27118607,0.0795252,1.0,0.3341629,0.18969497000000002 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000584 | 208.0757,223.123,225.1022,251.1179,261.1386,268.1444,277.1335,295.1441,305.1285,325.1547,343.1652,348.1707,567.2602,592.2918,610.3024 | 0.08558346,0.27296019,0.21751246999999999,0.04086893,0.09419893,0.47040397,0.04295738,0.06753835999999999,1.0,0.32161668,0.07199586,0.37564231,0.0708699,0.53504206,0.45483173 | CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C | HEFIYUQVAZFDEE | C35H39N5O5 | C35H40N5O5 | 609.294524 | 610.3018 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000586 | 333.0888,405.1463,433.1412 | 0.14914914914914915,0.055055055055055056,1.0 | CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl | HWSQVPGTQUYLEQ | C23H25ClO6 | C23H26ClO6 | 432.133424 | 433.1407 | [M+H]+ | Orbitrap | 10 | test | true |
MassSpecGymID0000587 | 55.0549,57.0343,69.0699,73.0648,79.0542,81.0699,83.0491,91.0542,135.0804,143.0855,145.0648,146.0726,155.0258,171.0804,174.0675,179.0258,183.0207,183.0804,193.0415,195.0207,195.0804,207.0207,209.0961,210.1039,211.0156,221.0364,223.0156,223.0754,223.1118,225.0313,229.0262,229.0438,235.0156,237.0313,237.091,245.0364,247.0156,249.0313,258.0442,263.0106,263.0469,272.0599,275.0106,295.0601,304.0497,333.0888 | 0.3923923923923924,0.03903903903903904,0.26626626626626626,0.062062062062062065,0.062062062062062065,0.10510510510510511,0.34434434434434436,0.06006006006006006,0.09309309309309309,0.04804804804804805,0.042042042042042045,0.03203203203203203,0.057057057057057055,0.035035035035035036,0.037037037037037035,0.06306306306306306,0.4694694694694695,0.04104104104104104,0.044044044044044044,1.0,0.03803803803803804,0.13413413413413414,0.044044044044044044,0.03803803803803804,0.16116116116116116,0.03803803803803804,0.036036036036036036,0.043043043043043044,0.04904904904904905,0.09109109109109109,0.5415415415415415,0.035035035035035036,0.1111111111111111,0.055055055055055056,0.04004004004004004,0.035035035035035036,0.08308308308308308,0.06906906906906907,0.0890890890890891,0.03903903903903904,0.044044044044044044,0.04504504504504504,0.07007007007007007,0.03903903903903904,0.03203203203203203,0.11811811811811812 | CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3(C(=C(C(=O)O3)C(=O)[C@@H](C)[C@@H](C)O)C2=CO1)C)Cl | HWSQVPGTQUYLEQ | C23H25ClO6 | C23H26ClO6 | 432.133424 | 433.1407 | [M+H]+ | Orbitrap | 50 | test | true |