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values | instrument_type
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values | collision_energy
float64 0
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values | simulation_challenge
bool 2
classes |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0000274 | 57.0705,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,85.0648,85.1012,93.0699,95.0855,97.1012,105.0699,107.0855,109.1012,111.1168,113.0233,119.0855,121.1012,123.1168,127.1118,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,151.1481,159.0288,161.1325,163.1481,165.1638,170.154,175.1481,177.1638,188.1645,189.1638,191.1795,194.1903,203.1795,208.206,210.2217,212.2009,220.206,224.2009,238.2139,256.2244,301.289,318.3129,336.3234,354.334 | 0.09309309309309309,0.1031031031031031,0.2002002002002002,0.1031031031031031,0.04504504504504504,0.4214214214214214,0.11011011011011011,0.03303303303303303,0.15215215215215216,0.13513513513513514,0.46046046046046046,0.10710710710710711,0.06806806806806807,0.17917917917917917,0.33433433433433435,0.05305305305305305,0.031031031031031032,0.05905905905905906,0.16116116116116116,0.2022022022022022,0.05305305305305305,0.08108108108108109,0.14814814814814814,0.06506506506506507,0.05805805805805806,0.09309309309309309,0.09109109109109109,0.07807807807807808,0.23723723723723725,0.05405405405405406,0.04504504504504504,0.037037037037037035,0.16416416416416416,0.043043043043043044,0.04904904904904905,0.06606606606606606,0.03203203203203203,0.031031031031031032,0.11811811811811812,0.05905905905905906,0.03203203203203203,0.05405405405405406,0.036036036036036036,0.07207207207207207,0.03903903903903904,0.15715715715715717,0.044044044044044044,0.044044044044044044,0.4314314314314314,1.0,0.0960960960960961 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 35 | val | true |
MassSpecGymID0000275 | 55.055,57.0705,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,84.0808,85.0648,85.1012,91.0542,93.0699,95.0855,97.1012,105.0699,107.0855,109.1012,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,147.1168,151.1481,159.0288,170.154,199.0213,210.1462,238.2142,296.2193,336.3261,376.3183,394.3289 | 0.23323323323323322,0.2682682682682683,0.46146146146146144,0.5825825825825826,0.3113113113113113,0.21621621621621623,1.0,0.1871871871871872,0.043043043043043044,0.035035035035035036,0.05005005005005005,0.10510510510510511,0.26226226226226224,0.9569569569569569,0.14314314314314314,0.16116116116116116,0.24424424424424424,0.46046046046046046,0.05005005005005005,0.05305305305305305,0.16916916916916916,0.22122122122122123,0.1031031031031031,0.0980980980980981,0.1021021021021021,0.03403403403403404,0.05405405405405406,0.25925925925925924,0.6306306306306306,0.04004004004004004,0.1001001001001001,0.036036036036036036,0.05305305305305305,0.13513513513513514,0.12812812812812813 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 50 | val | false |
MassSpecGymID0000276 | 199.0213,210.1462,296.2193,336.3261,376.3159,394.3265,534.3375,552.348,728.3828 | 0.27927927927927926,0.03303303303303303,0.03303303303303303,0.05205205205205205,1.0,0.5845845845845846,0.04604604604604605,0.27127127127127126,0.04904904904904905 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 35 | val | false |
MassSpecGymID0000277 | 57.0705,58.0651,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,84.0808,85.0284,85.0648,85.1012,91.0542,93.0699,95.0855,96.0808,97.1012,98.0964,105.0699,107.0855,109.1012,110.0964,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,159.0288,161.1325,170.154,194.1903,210.219,238.2166,318.3129,336.3234 | 0.1971971971971972,0.037037037037037035,0.4674674674674675,0.4804804804804805,0.41041041041041043,0.24524524524524524,1.0,0.17017017017017017,0.07107107107107107,0.08408408408408409,0.05905905905905906,0.2012012012012012,0.1031031031031031,0.37537537537537535,0.9069069069069069,0.03303303303303303,0.0990990990990991,0.043043043043043044,0.15815815815815815,0.3433433433433433,0.4624624624624625,0.03803803803803804,0.24024024024024024,0.11711711711711711,0.1891891891891892,0.15415415415415415,0.1041041041041041,0.11311311311311312,0.031031031031031032,0.07807807807807808,0.08308308308308308,0.04104104104104104,0.2602602602602603,0.035035035035035036,0.14414414414414414,0.05205205205205205,0.037037037037037035,0.057057057057057055,0.03803803803803804,0.12612612612612611 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 50 | val | true |
MassSpecGymID0000278 | 199.0213,376.3159,394.3265,534.3375,552.348,570.3586,710.3722,728.3828 | 0.14414414414414414,1.0,0.47347347347347346,0.06006006006006006,0.6686686686686687,0.05005005005005005,0.04704704704704705,0.3883883883883884 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 30 | val | false |
MassSpecGymID0000279 | 336.3234,354.334,512.3555,530.3661,670.3797,688.3903,706.4008 | 0.11211211211211211,0.11511511511511512,0.04704704704704705,0.0920920920920921,0.03203203203203203,0.2062062062062062,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000280 | 376.3159,552.348,728.3828 | 0.03403403403403404,0.07807807807807808,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 20 | val | false |
MassSpecGymID0000281 | 55.055,57.0705,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,84.0808,85.0648,85.1012,91.0542,93.0699,95.0855,97.1012,105.0699,107.0855,109.1012,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,147.1168,151.1481,159.0288,170.154,199.0213,210.1462,238.2142,296.2193,336.3261,376.3183,394.3289 | 0.23460738,0.26964562999999997,0.46267773,0.58364016,0.31202407,0.21795018,1.0,0.18828892,0.04452768,0.03614613,0.0510011,0.10645403,0.26398093,0.95772638,0.14426683,0.16219129,0.24512572,0.46154789,0.051399480000000004,0.054273110000000006,0.17056681999999998,0.22251455,0.10419615,0.09937728,0.10344134,0.03527226,0.05508776,0.26033298,0.63103961,0.04125552,0.10146960999999999,0.03765442,0.054029879999999995,0.13604038,0.12919503000000002 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 50 | val | false |
MassSpecGymID0000282 | 199.0213,210.1462,296.2193,336.3261,376.3159,394.3265,534.3375,552.348,728.3828 | 0.28033614,0.034564910000000004,0.03461174,0.05382471,1.0,0.58552373,0.04759632,0.27219730999999997,0.050478459999999996 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 35 | val | false |
MassSpecGymID0000283 | 199.0213,376.3159,394.3265,534.3375,552.348,570.3586,710.3722,728.3828 | 0.14563751,1.0,0.47429329000000003,0.06177544,0.66994384,0.05170029,0.04896411,0.38951174 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 30 | val | false |
MassSpecGymID0000284 | 376.3159,552.348,728.3828 | 0.03588452,0.07920666,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 20 | val | false |
MassSpecGymID0000286 | 57.0705,58.0651,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,84.0808,85.0284,85.0648,85.1012,91.0542,93.0699,95.0855,96.0808,97.1012,98.0964,105.0699,107.0855,109.1012,110.0964,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,159.0288,161.1325,170.154,194.1903,210.219,238.2166,318.3129,336.3234 | 0.19865612,0.03883788,0.46868118000000003,0.48140600999999994,0.41162008,0.24614625,1.0,0.1716374,0.07262276,0.08545786,0.06063562,0.20280455,0.10421597,0.3763143,0.90732309,0.03400557,0.10062049,0.044887550000000005,0.1596337,0.3447479,0.46374313,0.03984752,0.24188724,0.11878548,0.19034322,0.15557907999999998,0.10584649,0.11451053,0.03261676,0.07962197,0.08483416999999999,0.04257921,0.2617218,0.03698582,0.14564652,0.05358779,0.03823506,0.05847677,0.03914563,0.12732119 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 50 | val | true |
MassSpecGymID0000287 | 57.0705,67.0542,69.0699,70.0651,79.0542,81.0699,83.0855,85.0648,85.1012,93.0699,95.0855,97.1012,105.0699,107.0855,109.1012,111.1168,113.0233,119.0855,121.1012,123.1168,127.1118,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,151.1481,159.0288,161.1325,163.1481,165.1638,170.154,175.1481,177.1638,188.1645,189.1638,191.1795,194.1903,203.1795,208.206,210.2217,212.2009,220.206,224.2009,238.2139,256.2244,301.289,318.3129,336.3234,354.334 | 0.09481849,0.10400129,0.20160221,0.10499428,0.0468704,0.42241916,0.11125030000000001,0.03414478,0.15338938000000002,0.13646003,0.46178137999999996,0.10888567,0.06901156,0.18032681,0.33594945000000004,0.054982800000000005,0.03294621,0.06009917,0.1624891,0.20385976,0.05478708,0.08289728,0.14974803,0.06654484,0.05994103,0.09487831,0.09255353,0.07970373,0.23804252,0.0556653,0.04614866,0.03828281,0.16504453000000002,0.044929079999999996,0.05040878,0.06730891,0.03304179,0.032561770000000004,0.11925945,0.06019996,0.03338249,0.05574465,0.03746879,0.07347982,0.04004054,0.15815488,0.04518082,0.04571326,0.43286785,1.0,0.0971588 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 35 | val | true |
MassSpecGymID0000288 | 57.0705,67.0542,69.0699,70.0651,81.0699,83.0855,85.1012,93.0699,95.0855,97.1012,107.0855,109.1012,111.1168,121.1012,123.1168,127.1118,133.1012,135.1168,137.1325,147.1168,149.1325,151.1481,159.0288,161.1325,163.1481,170.154,177.1638,188.1645,194.1903,203.1795,212.2009,220.206,238.2139,256.2244,301.289,318.3129,336.3234,354.334,494.3449,512.3555,530.3661,670.3797,688.3903,706.4008 | 0.04202725,0.03539988,0.08043182,0.03541529,0.17403807000000002,0.053159229999999995,0.06841442,0.0471848,0.22011269,0.06417566,0.08471588000000001,0.17174814000000002,0.03441344,0.08357659999999999,0.11618696999999999,0.04405455,0.04794703,0.0852825,0.04900954,0.047180280000000005,0.05828339,0.05862874,0.13204372,0.03703447,0.03384476,0.1013274,0.042079639999999995,0.09307002,0.06453722,0.058394060000000005,0.04295411,0.04738702,0.11962082,0.06800096,0.052071139999999995,0.44242607,1.0,0.28055149,0.0454019,0.06498205,0.03734692,0.043190030000000004,0.07458771,0.039445709999999995 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000289 | 336.3234,354.334,512.3555,530.3661,670.3797,688.3903,706.4008 | 0.11373461000000001,0.11682568,0.04871981,0.09304095999999999,0.03371543,0.2073443,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@@H](C)N)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O | CPCRJSQNWHCGOP | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000291 | 54.9316,55.0553,55.7132,55.949,62.7537,67.0553,71.0501,79.0552,81.0708,88.1666,91.0542,93.0699,95.0501,95.0855,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,121.1012,128.0621,129.0699,131.0855,133.1012,142.0777,143.0855,144.0934,145.1012,149.0961,155.0855,159.1168,161.0961,185.1359,201.5862,204.2644,221.4227,222.8134,226.5578,231.138,303.6488,476.4576,498.3077 | 0.07707707707707707,0.0890890890890891,0.062062062062062065,0.06506506506506507,0.08208208208208208,0.6686686686686687,0.07607607607607608,0.4674674674674675,0.6216216216216216,0.08308308308308308,0.5945945945945946,0.46046046046046046,1.0,0.41541541541541543,0.9259259259259259,0.17917917917917917,0.1011011011011011,0.17517517517517517,0.8038038038038038,0.3133133133133133,0.11911911911911911,0.0980980980980981,0.08308308308308308,0.6326326326326326,0.13613613613613615,0.1921921921921922,0.3953953953953954,0.08508508508508508,0.13213213213213212,0.1881881881881882,0.0990990990990991,0.15415415415415415,0.13713713713713713,0.08708708708708708,0.0920920920920921,0.07707707707707707,0.1001001001001001,0.09309309309309309,0.09509509509509509,0.1111111111111111,0.08708708708708708,0.09509509509509509,0.08608608608608609 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 55 | train | false |
MassSpecGymID0000292 | 99.0441,105.0699,109.0648,121.0648,123.0804,125.0597,151.039,185.1325,201.1274,203.1431,213.1274,231.138,247.1329,249.0757,249.1485,525.2119,543.2225 | 0.036036036036036036,0.14214214214214213,0.07207207207207207,0.07007007007007007,0.0990990990990991,0.035035035035035036,0.12212212212212212,0.10510510510510511,0.1001001001001001,0.031031031031031032,0.1921921921921922,0.5395395395395396,0.08408408408408409,0.3163163163163163,0.25425425425425424,0.11911911911911911,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000293 | 231.138,261.0757,291.0863,307.0812,335.0737,537.2095,565.2044 | 0.2832832832832833,0.055055055055055056,0.03903903903903904,0.062062062062062065,0.2082082082082082,0.062062062062062065,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000294 | 60.6523,65.8299,69.0344,73.4953,79.0553,81.0708,91.0552,93.0699,95.0491,95.0855,97.0284,99.0441,105.0699,107.0491,107.0855,109.0648,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,123.3092,125.0597,129.0699,131.0855,133.0648,133.1012,139.0754,142.0777,143.0855,145.1012,147.0804,147.1184,151.039,157.1012,159.1168,161.0597,161.0961,165.0699,170.109,171.1168,175.0754,183.1168,185.1325,189.0546,189.1274,195.1168,201.1274,203.0703,203.1431,213.1274,231.138,249.1517,262.8772,460.0789 | 0.04504504504504504,0.036036036036036036,0.07607607607607608,0.05105105105105105,0.24424424424424424,0.6176176176176176,0.1891891891891892,0.5125125125125125,0.0980980980980981,0.22622622622622623,0.1001001001001001,0.24624624624624625,1.0,0.07107107107107107,0.06806806806806807,0.23123123123123124,0.05405405405405406,0.0890890890890891,0.1061061061061061,0.3683683683683684,0.06306306306306306,0.5335335335335335,0.05905905905905906,0.06406406406406406,0.0960960960960961,0.36936936936936937,0.04904904904904905,0.08308308308308308,0.05905905905905906,0.06106106106106106,0.4644644644644645,0.10810810810810811,0.07007007007007007,0.06506506506506507,0.7457457457457457,0.3883883883883884,0.24824824824824826,0.1021021021021021,0.0890890890890891,0.04804804804804805,0.06606606606606606,0.10710710710710711,0.06906906906906907,0.1061061061061061,0.2172172172172172,0.06506506506506507,0.07107107107107107,0.11911911911911911,0.1981981981981982,0.06906906906906907,0.07707707707707707,0.09109109109109109,0.2022022022022022,0.05405405405405406,0.05305305305305305,0.04904904904904905 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000295 | 52.5464,53.0397,62.1327,67.0552,69.0344,75.4385,79.0551,81.0347,81.0709,81.9678,83.0501,91.0542,93.0699,95.0491,95.0855,97.0295,99.0441,100.0648,105.0699,107.0491,107.0855,109.0648,115.0542,116.591,117.0699,119.0855,121.0648,123.0441,123.0804,125.0597,125.4863,128.0621,129.0714,131.0855,133.1012,142.0777,143.0855,145.0648,145.1012,147.0804,149.0597,149.0961,151.039,155.0855,157.1012,159.1168,161.0597,161.0961,168.0934,170.1108,171.1168,231.8004,257.6682,526.1616 | 0.03203203203203203,0.06506506506506507,0.03303303303303303,0.15515515515515516,0.05405405405405406,0.04004004004004004,0.3383383383383383,0.09109109109109109,0.5355355355355356,0.03903903903903904,0.04504504504504504,0.40540540540540543,0.4394394394394394,0.34734734734734735,0.43343343343343343,0.06306306306306306,0.2852852852852853,0.04004004004004004,1.0,0.06906906906906907,0.2042042042042042,0.1021021021021021,0.06606606606606606,0.036036036036036036,0.07807807807807808,0.1921921921921922,0.24324324324324326,0.08408408408408409,0.32732732732732733,0.04604604604604605,0.03803803803803804,0.04904904904904905,0.12312312312312312,0.27427427427427425,0.08408408408408409,0.2502502502502503,0.32732732732732733,0.05105105105105105,0.06706706706706707,0.07307307307307308,0.04604604604604605,0.06406406406406406,0.2982982982982983,0.0890890890890891,0.1031031031031031,0.06806806806806807,0.08608608608608609,0.05805805805805806,0.09309309309309309,0.07607607607607608,0.05105105105105105,0.04504504504504504,0.036036036036036036,0.043043043043043044 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000296 | 231.138,543.2225 | 0.042042042042042045,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000297 | 51.3354,53.2058,54.5259,79.0553,81.0711,83.0504,91.0542,93.0699,95.0501,95.0865,97.0284,99.0441,101.2104,105.0699,105.9327,107.0491,107.0855,107.365,109.0317,109.0648,115.0405,117.0699,119.0491,119.0855,121.0648,121.1012,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0441,135.0804,139.0754,143.0855,149.0597,151.039,151.0754,153.0546,157.1012,159.1168,161.0597,161.0961,165.0546,169.0495,169.1012,171.1168,173.1325,183.1168,185.0961,185.1325,187.1118,189.0546,192.6014,193.1223,195.1168,201.1274,203.0725,203.1431,213.1274,229.1223,231.138,247.1329,249.0757,249.1485,277.0382,522.8375,543.2225 | 0.03203203203203203,0.03203203203203203,0.03403403403403404,0.07407407407407407,0.44544544544544545,0.03903903903903904,0.04604604604604605,0.4344344344344344,0.07207207207207207,0.18218218218218218,0.06106106106106106,0.3013013013013013,0.035035035035035036,0.6556556556556556,0.036036036036036036,0.07207207207207207,0.1841841841841842,0.037037037037037035,0.03803803803803804,0.3833833833833834,0.04504504504504504,0.044044044044044044,0.06006006006006006,0.08808808808808809,0.44544544544544545,0.03803803803803804,0.4594594594594595,0.16216216216216217,0.05805805805805806,0.08808808808808809,0.08308308308308308,0.06106106106106106,0.062062062062062065,0.057057057057057055,0.06406406406406406,0.3213213213213213,0.05305305305305305,0.7647647647647647,0.043043043043043044,0.057057057057057055,0.22822822822822822,0.2002002002002002,0.08108108108108109,0.06606606606606606,0.044044044044044044,0.07307307307307308,0.06506506506506507,0.08008008008008008,0.04904904904904905,0.17617617617617617,0.05205205205205205,0.5405405405405406,0.05405405405405406,0.0980980980980981,0.043043043043043044,0.04704704704704705,0.23923923923923923,0.36236236236236236,0.05805805805805806,0.07707707707707707,0.4264264264264264,0.044044044044044044,1.0,0.07507507507507508,0.34434434434434436,0.23023023023023023,0.04904904904904905,0.043043043043043044,0.07807807807807808 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000298 | 67.0552,79.0553,81.0709,85.5279,93.0699,95.0502,95.0865,105.0699,107.0855,109.0648,119.0855,120.3384,121.0648,121.1012,123.0804,131.0855,133.1012,135.0417,143.0855,145.1012,147.0804,147.1168,149.0961,157.1012,159.1168,161.0961,161.1325,170.109,171.1168,173.1325,175.1481,177.0158,185.1325,189.1274,191.0315,193.0471,203.1431,217.0495,218.0549,219.0628,231.138,249.0757,261.0733,271.1305,289.0682,291.0839,307.0812,332.0866,335.0737,383.1431,511.7757,565.2044 | 0.06506506506506507,0.05205205205205205,0.21921921921921922,0.03203203203203203,0.15815815815815815,0.31431431431431434,0.14814814814814814,0.3353353353353353,0.057057057057057055,0.11511511511511512,0.24624624624624625,0.036036036036036036,0.062062062062062065,0.06506506506506507,0.05305305305305305,0.14414414414414414,0.17217217217217218,0.031031031031031032,0.11811811811811812,0.13913913913913914,0.13313313313313313,0.11311311311311312,0.12412412412412413,0.13913913913913914,0.14414414414414414,0.13513513513513514,0.03403403403403404,0.03303303303303303,0.04104104104104104,0.042042042042042045,0.13213213213213212,0.03803803803803804,0.12312312312312312,0.037037037037037035,0.04804804804804805,0.037037037037037035,0.10810810810810811,0.06606606606606606,0.05405405405405406,0.042042042042042045,1.0,0.037037037037037035,0.2862862862862863,0.035035035035035036,0.06506506506506507,0.042042042042042045,0.2092092092092092,0.03203203203203203,0.3683683683683684,0.03303303303303303,0.03303303303303303,0.2082082082082082 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 40 | train | false |
MassSpecGymID0000299 | 54.9316,55.0553,55.7132,55.949,62.7537,67.0553,71.0501,79.0552,81.0708,88.1666,91.0542,93.0699,95.0501,95.0855,105.0699,107.0855,109.0648,117.0699,119.0855,121.0648,121.1012,128.0621,129.0699,131.0855,133.1012,142.0777,143.0855,144.0934,145.1012,149.0961,155.0855,159.1168,161.0961,185.1359,201.5862,204.2644,221.4227,222.8134,226.5578,231.138,303.6488,476.4576,498.3077 | 0.07827689,0.09089828999999999,0.06386844,0.06696971,0.08341271,0.66926285,0.07748672,0.46854856,0.62276618,0.08448171,0.59521647,0.46121127,1.0,0.41663505,0.9267758,0.18065451,0.10247871,0.17625621,0.8045221600000001,0.31420154,0.12061245,0.0996777,0.08401913999999999,0.63341672,0.13744728,0.19360911000000003,0.39665979999999995,0.08604911,0.1338656,0.18921173,0.10005585,0.15529415,0.13849398000000002,0.0880429,0.09339461,0.07887208,0.10113844,0.09473200999999999,0.09603313,0.11271928,0.08834614,0.09667139000000001,0.08771633 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 55 | train | false |
MassSpecGymID0000300 | 67.0552,79.0553,81.0709,85.5279,93.0699,95.0502,95.0865,105.0699,107.0855,109.0648,119.0855,120.3384,121.0648,121.1012,123.0804,131.0855,133.1012,135.0417,143.0855,145.1012,147.0804,147.1168,149.0961,157.1012,159.1168,161.0961,161.1325,170.109,171.1168,173.1325,175.1481,177.0158,185.1325,189.1274,191.0315,193.0471,203.1431,217.0495,218.0549,219.0628,231.138,249.0757,261.0733,271.1305,289.0682,291.0839,307.0812,332.0866,335.0737,383.1431,511.7757,565.2044 | 0.06683899,0.05370051,0.22020618,0.033525969999999995,0.15939177000000002,0.31580089,0.14998129999999998,0.33629528999999997,0.058921400000000006,0.1164232,0.24771313,0.03725091,0.06342511,0.06602452,0.05439515,0.14588146,0.17312418000000002,0.03285605,0.11951389000000001,0.14080202,0.1341886,0.11467754,0.12593157,0.14058466,0.14544683,0.13667293,0.03541794,0.03483704,0.04216177,0.043026049999999996,0.13314918,0.03969084,0.1241992,0.03808331,0.04918579,0.0386709,0.10905154,0.06741245,0.05505924,0.0438094,1.0,0.03814076,0.28701465,0.03603685,0.06606415,0.0434026,0.21068356000000002,0.033971100000000004,0.36976327,0.03451302,0.03468194,0.20935248 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 40 | train | false |
MassSpecGymID0000301 | 231.138,261.0757,291.0863,307.0812,335.0737,537.2095,565.2044 | 0.28409149,0.05651176,0.04014205,0.0633859,0.20939247000000002,0.06304314999999999,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H34NaO10 | 542.214682 | 565.2039 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000303 | 52.5464,53.0397,62.1327,67.0552,69.0344,75.4385,79.0551,81.0347,81.0709,81.9678,83.0501,91.0542,93.0699,95.0491,95.0855,97.0295,99.0441,100.0648,105.0699,107.0491,107.0855,109.0648,115.0542,116.591,117.0699,119.0855,121.0648,123.0441,123.0804,125.0597,125.4863,128.0621,129.0714,131.0855,133.1012,142.0777,143.0855,145.0648,145.1012,147.0804,149.0597,149.0961,151.039,155.0855,157.1012,159.1168,161.0597,161.0961,168.0934,170.1108,171.1168,231.8004,257.6682,526.1616 | 0.03358481,0.06687346,0.03473897,0.15604288,0.05587373,0.04140226,0.3392612,0.09208865,0.53626537,0.04001287,0.046087699999999995,0.40676702,0.44052846,0.34825647,0.43446438,0.06412979,0.28601405,0.04146539,1.0,0.07046719,0.20541060000000003,0.10338888,0.0675684,0.0371354,0.07971208,0.19301171,0.24457283,0.08501118999999999,0.32853263,0.04719084,0.03990094,0.05048421,0.12497569,0.27534819,0.08596747,0.25101686,0.32803792000000004,0.05240127,0.06801712,0.0748021,0.04729255,0.06505092999999999,0.29948653000000003,0.09065989999999999,0.10481393,0.06907001,0.08781553,0.0591232,0.09454045999999999,0.07705912,0.052621180000000004,0.04670076,0.0376822,0.04440464 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000304 | 60.6523,65.8299,69.0344,73.4953,79.0553,81.0708,91.0552,93.0699,95.0491,95.0855,97.0284,99.0441,105.0699,107.0491,107.0855,109.0648,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,123.3092,125.0597,129.0699,131.0855,133.0648,133.1012,139.0754,142.0777,143.0855,145.1012,147.0804,147.1184,151.039,157.1012,159.1168,161.0597,161.0961,165.0699,170.109,171.1168,175.0754,183.1168,185.1325,189.0546,189.1274,195.1168,201.1274,203.0703,203.1431,213.1274,231.138,249.1517,262.8772,460.0789 | 0.046865569999999995,0.03797221,0.07781345,0.05259295,0.24569847,0.61896247,0.19020886,0.5133693300000001,0.09925483,0.22734388,0.10186021,0.24756284999999997,1.0,0.07280284,0.06997435,0.23293951,0.05594919,0.09035496,0.10746881,0.36943354,0.0648534,0.53459003,0.06023113,0.06591347,0.09794937,0.37048127999999997,0.05004964,0.08485094,0.06077215,0.06219288,0.46597054,0.10926309,0.07102746,0.06607938,0.74636737,0.38958824,0.24950013999999998,0.10370285000000001,0.09073679,0.04997245,0.0671577,0.10883559999999999,0.07006437,0.10781036000000001,0.21848914,0.06648281,0.07215951999999999,0.12059679,0.19995415000000002,0.07016453,0.07831637,0.09288413999999999,0.20392881,0.05539608,0.054387819999999996,0.050400169999999994 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000305 | 51.3354,53.2058,54.5259,79.0553,81.0711,83.0504,91.0542,93.0699,95.0501,95.0865,97.0284,99.0441,101.2104,105.0699,105.9327,107.0491,107.0855,107.365,109.0317,109.0648,115.0405,117.0699,119.0491,119.0855,121.0648,121.1012,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0441,135.0804,139.0754,143.0855,149.0597,151.039,151.0754,153.0546,157.1012,159.1168,161.0597,161.0961,165.0546,169.0495,169.1012,171.1168,173.1325,183.1168,185.0961,185.1325,187.1118,189.0546,192.6014,193.1223,195.1168,201.1274,203.0725,203.1431,213.1274,229.1223,231.138,247.1329,249.0757,249.1485,277.0382,522.8375,543.2225 | 0.03378745,0.03368019,0.03576369,0.07563786,0.44643088,0.040730890000000006,0.04705267,0.43598720999999996,0.07395952,0.18306793,0.06230273,0.30274068,0.036204770000000004,0.6560772699999999,0.03702194,0.07310536,0.18595583999999998,0.03854664,0.03967808,0.38400868000000005,0.04636786,0.045946600000000004,0.06151453,0.08911339,0.4465922,0.03937814,0.4606407,0.16300282,0.059545310000000004,0.08974989000000001,0.08494756,0.06235108,0.06391215,0.05838129,0.06510666,0.32237126000000005,0.054071179999999996,0.7659322199999999,0.04467115,0.05843768,0.2299156,0.20160105,0.08298285999999999,0.06790997,0.0459751,0.07445433,0.06625078000000001,0.081959,0.050325629999999996,0.17776667,0.053901269999999994,0.54176783,0.055170159999999996,0.09943300000000001,0.04471766,0.04865076,0.24062348,0.36322955,0.05953525,0.0780418,0.42792995,0.04587411,1.0,0.07683055999999999,0.34508740000000004,0.2317156,0.050066309999999996,0.044406999999999995,0.07927007999999999 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000306 | 99.0441,105.0699,109.0648,121.0648,123.0804,125.0597,151.039,185.1325,201.1274,203.1431,213.1274,231.138,247.1329,249.0757,249.1485,525.2119,543.2225 | 0.03758703,0.14337809999999998,0.07388682,0.07151149,0.10023353,0.036532339999999996,0.12311245,0.10636129,0.10184644000000001,0.03284132,0.19383651000000002,0.54025829,0.08578471,0.31710567,0.25509699,0.12027504,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000307 | 231.138,543.2225 | 0.04365999,1.0 | CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C | SJCPVUVBUQDGKN | C29H34O10 | C29H35O10 | 542.214624 | 543.2219 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000308 | 57.0706,81.0699,85.1012,95.0855,107.0491,113.0597,113.0961,119.0855,121.2632,123.0804,125.0961,127.1118,133.0648,135.0804,137.0961,147.0804,151.0754,155.1431,167.1431,189.1638,203.1795,213.1638,221.19,231.1744,249.1849,267.1955,279.6932 | 0.03403403403403404,0.06506506506506507,0.04704704704704705,0.043043043043043044,0.2552552552552553,0.06406406406406406,0.23523523523523523,0.2992992992992993,0.03203203203203203,0.06906906906906907,0.04604604604604605,0.17117117117117117,0.16216216216216217,0.05805805805805806,0.06006006006006006,0.1871871871871872,0.04104104104104104,0.14714714714714713,0.03903903903903904,0.15915915915915915,0.24624624624624625,0.15115115115115116,0.18118118118118118,0.4544544544544545,1.0,0.96996996996997,0.04004004004004004 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000309 | 55.0186,57.0706,67.0542,71.0491,72.7288,75.6318,79.0542,79.9468,81.0699,83.0855,84.3005,85.1012,91.0542,93.0699,94.4948,95.0855,97.0648,105.0699,107.0491,109.0648,119.0855,121.7029,123.0804,125.0597,128.6339,131.8267,133.0648,133.1012,135.7872,147.0804,205.1587,242.0745,249.1824,251.6225 | 0.0960960960960961,0.7287287287287287,0.4644644644644645,0.2012012012012012,0.12012012012012012,0.11411411411411411,0.5395395395395396,0.1001001001001001,0.5195195195195195,0.1001001001001001,0.1091091091091091,0.24624624624624625,0.47347347347347346,0.2132132132132132,0.11911911911911911,0.42742742742742745,0.13513513513513514,0.22422422422422422,1.0,0.10810810810810811,0.5055055055055055,0.1061061061061061,0.18018018018018017,0.12212212212212212,0.10810810810810811,0.11311311311311312,0.6076076076076076,0.12512512512512514,0.14514514514514515,0.2502502502502503,0.1971971971971972,0.12012012012012012,0.13213213213213212,0.10710710710710711 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 45 | train | true |
MassSpecGymID0000310 | 57.0705,67.0542,71.0491,79.0542,79.9818,81.0699,83.2847,85.1012,86.6458,86.9962,91.0542,93.0699,95.0855,97.0648,99.0441,105.0699,107.0491,109.0648,109.1012,113.0597,113.0961,119.0855,119.9072,121.0648,123.0804,123.1168,125.0597,125.0961,127.1118,133.0648,133.1012,135.0804,137.0961,147.0804,151.0754,155.1431,155.999,161.0961,172.7221,189.1638,203.1795,205.1587,221.19,231.1744,249.1849,267.1955 | 0.47047047047047047,0.2882882882882883,0.12012012012012012,0.35835835835835833,0.07507507507507508,0.1831831831831832,0.07507507507507508,0.5225225225225225,0.07307307307307308,0.07107107107107107,0.11911911911911911,0.15215215215215216,0.5135135135135135,0.08408408408408409,0.12212212212212212,0.14914914914914915,1.0,0.08408408408408409,0.34534534534534533,0.14514514514514515,0.3953953953953954,0.7347347347347347,0.07807807807807808,0.08208208208208208,0.48148148148148145,0.12212212212212212,0.0920920920920921,0.4024024024024024,0.4044044044044044,0.6506506506506506,0.1061061061061061,0.15615615615615616,0.14714714714714713,0.1871871871871872,0.14714714714714713,0.26426426426426425,0.07607607607607608,0.09009009009009009,0.08008008008008008,0.46546546546546547,0.3563563563563564,0.13413413413413414,0.1971971971971972,0.4574574574574575,0.8368368368368369,0.1781781781781782 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000311 | 54.1058,54.3577,54.7629,57.0706,67.0542,69.0699,70.7227,71.0491,73.2859,75.6932,79.0542,81.0699,84.9591,85.0648,85.1012,91.0542,93.0699,95.0855,97.0648,105.0699,107.0491,109.0648,109.1012,113.0961,117.0699,119.0855,121.0648,123.0804,125.0597,125.0961,127.1118,129.3605,133.0648,133.1012,137.0961,147.0804,155.1431,189.1638,205.1587,221.19,249.1849 | 0.07007007007007007,0.07507507507507508,0.07007007007007007,0.6136136136136137,0.3303303303303303,0.20520520520520522,0.1021021021021021,0.14714714714714713,0.08508508508508508,0.07607607607607608,0.3063063063063063,0.22022022022022023,0.08508508508508508,0.0990990990990991,0.4134134134134134,0.44144144144144143,0.14214214214214213,0.36736736736736736,0.08808808808808809,0.15715715715715717,1.0,0.15815815815815815,0.1041041041041041,0.16316316316316315,0.08408408408408409,0.6506506506506506,0.1091091091091091,0.36036036036036034,0.11011011011011011,0.3863863863863864,0.16316316316316315,0.0890890890890891,0.42042042042042044,0.11611611611611612,0.0920920920920921,0.3943943943943944,0.14114114114114115,0.21021021021021022,0.16016016016016016,0.11311311311311312,0.5965965965965966 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000312 | 81.0699,95.0855,107.0491,113.0961,119.0855,123.0804,125.0961,127.1118,133.0648,135.0804,147.0804,155.1431,189.1638,203.1795,213.1638,221.19,231.1744,249.1849,267.1955 | 0.04004004004004004,0.036036036036036036,0.15215215215215216,0.15215215215215216,0.2092092092092092,0.03903903903903904,0.04804804804804805,0.13713713713713713,0.09009009009009009,0.044044044044044044,0.13913913913913914,0.10510510510510511,0.17417417417417416,0.16116116116116116,0.08708708708708708,0.16616616616616617,0.3663663663663664,0.960960960960961,1.0 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000313 | 55.0186,57.0706,67.0542,71.0491,72.7288,75.6318,79.0542,79.9468,81.0699,83.0855,84.3005,85.1012,91.0542,93.0699,94.4948,95.0855,97.0648,105.0699,107.0491,109.0648,119.0855,121.7029,123.0804,125.0597,128.6339,131.8267,133.0648,133.1012,135.7872,147.0804,205.1587,242.0745,249.1824,251.6225 | 0.09772104000000001,0.7291386900000001,0.46504743,0.2024231,0.12175566,0.11531634,0.5404402,0.10131583,0.5204339099999999,0.10180309,0.11089071,0.24718577,0.47418598,0.21433921,0.12003353,0.42867467,0.13686299999999998,0.22501054,1.0,0.10998042,0.5064654399999999,0.10778088000000001,0.18122077999999997,0.12340747,0.10936627,0.11405889999999999,0.6081018,0.126858,0.14676176999999999,0.25155844,0.19846361,0.12146786000000001,0.13323504,0.10835115999999999 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 45 | train | true |
MassSpecGymID0000314 | 54.1058,54.3577,54.7629,57.0706,67.0542,69.0699,70.7227,71.0491,73.2859,75.6932,79.0542,81.0699,84.9591,85.0648,85.1012,91.0542,93.0699,95.0855,97.0648,105.0699,107.0491,109.0648,109.1012,113.0961,117.0699,119.0855,121.0648,123.0804,125.0597,125.0961,127.1118,129.3605,133.0648,133.1012,137.0961,147.0804,155.1431,189.1638,205.1587,221.19,249.1849 | 0.07190252,0.07690762000000001,0.07194273,0.6142787,0.33129893000000005,0.20603869,0.10362187,0.14873004,0.08657519000000001,0.07718763000000001,0.30776865999999997,0.22163881,0.08621276,0.10085556999999999,0.41426201,0.44234662999999996,0.14349043,0.36826197,0.08935172,0.15832996,1.0,0.15958075,0.10546398,0.16411067,0.08540829999999999,0.6511068799999999,0.11045235999999999,0.36149033,0.11130573999999999,0.38799427999999997,0.16480515,0.09092328,0.42199301,0.11793201,0.09360061,0.3957598,0.14269114,0.21180392,0.16121488,0.11486013,0.59793241 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000315 | 57.0705,67.0542,71.0491,79.0542,79.9818,81.0699,83.2847,85.1012,86.6458,86.9962,91.0542,93.0699,95.0855,97.0648,99.0441,105.0699,107.0491,109.0648,109.1012,113.0597,113.0961,119.0855,119.9072,121.0648,123.0804,123.1168,125.0597,125.0961,127.1118,133.0648,133.1012,135.0804,137.0961,147.0804,151.0754,155.1431,155.999,161.0961,172.7221,189.1638,203.1795,205.1587,221.19,231.1744,249.1849,267.1955 | 0.47113442,0.2895177,0.12134284,0.35999126,0.07615281,0.18445635,0.07666373,0.52366079,0.07455294999999999,0.07231124,0.12012112999999999,0.1534702,0.51400114,0.08573325999999999,0.12331447000000001,0.15045074,1.0,0.08521355,0.3462864,0.14659717,0.39632974,0.73565558,0.07901983,0.08327204,0.48230725,0.12342127,0.09378455000000001,0.40382601,0.40540823000000004,0.6511305000000001,0.10787148,0.15734423,0.14864073,0.18802542,0.14819983,0.26557958,0.07763868,0.09165928,0.08104749,0.4663644,0.35742645,0.13541217,0.19831962999999997,0.45892449,0.83708083,0.17920805 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000316 | 57.0706,81.0699,85.1012,95.0855,107.0491,113.0597,113.0961,119.0855,121.2632,123.0804,125.0961,127.1118,133.0648,135.0804,137.0961,147.0804,151.0754,155.1431,167.1431,189.1638,203.1795,213.1638,221.19,231.1744,249.1849,267.1955,279.6932 | 0.0356212,0.06639602,0.048506539999999994,0.04480707,0.25690744,0.06528243,0.23697738999999998,0.30058764,0.033229220000000004,0.07021176999999999,0.04730594,0.17230497,0.16334677,0.059192720000000004,0.06103866,0.18867954999999997,0.04209927,0.14812424,0.04044806,0.16044271,0.2470741,0.15209825999999999,0.18292107999999999,0.45561568,1.0,0.9700881699999999,0.041837229999999996 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000317 | 81.0699,95.0855,107.0491,113.0961,119.0855,123.0804,125.0961,127.1118,133.0648,135.0804,147.0804,155.1431,189.1638,203.1795,213.1638,221.19,231.1744,249.1849,267.1955 | 0.04167474,0.037551,0.15392412,0.15302993,0.21001344,0.04045804,0.04999647,0.13815111,0.09185384,0.04577386,0.14005961,0.10678857000000001,0.17594591999999998,0.16289571,0.08842629,0.16707247,0.3671523,0.9616538699999999,1.0 | CCCCCC[C@H]1[C@@H]2CC[C@H]3[C@H](CC[C@H]([C@]3(O2)O1)O)O | GBDGOAVPCDIMFE | C16H28O4 | C16H29O4 | 284.198224 | 285.2055 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000318 | 67.0542,69.0335,79.0542,81.0699,83.0491,85.0284,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,111.0441,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0546,141.0699,142.0777,143.0703,143.0855,145.0648,145.1012,147.0804,147.1168,149.0597,149.0961,155.0855,156.0934,157.1012,159.0804,159.1168,161.0961,161.1325,163.1118,167.0703,168.0934,169.1012,171.0804,171.1168,173.0961,173.1325,175.1118,177.1274,181.1012,183.1168,185.0961,187.0754,187.1118,189.1274,193.1012,193.1223,196.0883,199.1118,201.1274,203.1067,205.1223,211.1118,217.1223,219.138,229.1223,247.1329,265.1434,289.1434,307.154 | 0.044044044044044044,0.06806806806806807,0.12412412412412413,0.3003003003003003,0.036036036036036036,0.037037037037037035,0.07307307307307308,0.2652652652652653,0.2832832832832833,0.14814814814814814,0.2502502502502503,1.0,0.12412412412412413,0.3383383383383383,0.2802802802802803,0.04004004004004004,0.22722722722722724,0.06706706706706707,0.042042042042042045,0.17017017017017017,0.34534534534534533,0.06506506506506507,0.5165165165165165,0.4044044044044044,0.09009009009009009,0.26426426426426425,0.06806806806806807,0.13513513513513514,0.06806806806806807,0.08708708708708708,0.05005005005005005,0.04804804804804805,0.06106106106106106,0.08208208208208208,0.05805805805805806,0.2952952952952953,0.06406406406406406,0.27427427427427425,0.12512512512512514,0.1041041041041041,0.042042042042042045,0.04604604604604605,0.14014014014014015,0.05205205205205205,0.3733733733733734,0.16416416416416416,0.36036036036036034,0.2042042042042042,0.03403403403403404,0.0990990990990991,0.031031031031031032,0.13413413413413414,0.13313313313313313,0.043043043043043044,0.24224224224224225,0.15115115115115116,0.2982982982982983,0.25225225225225223,0.044044044044044044,0.0970970970970971,0.44144144144144143,0.055055055055055056,0.03303303303303303,0.22722722722722724,0.10510510510510511,0.0890890890890891,0.03803803803803804,0.07007007007007007,0.4744744744744745,0.5355355355355356,0.04004004004004004,0.06706706706706707,0.22922922922922923,0.22122122122122123,0.14214214214214213,0.4914914914914915,0.3863863863863864,0.0940940940940941,0.06506506506506507,0.15415415415415415 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000319 | 67.0542,69.0335,69.0699,79.0542,81.0699,83.0491,85.0284,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,128.0621,129.0699,130.0777,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0699,142.0777,143.0855,144.0934,145.0648,145.1012,147.0804,147.1168,153.0699,154.0777,155.0855,156.0934,157.1012,158.109,159.0804,159.1168,161.0961,163.1118,166.0777,168.0934,169.1012,171.0804,171.1168,173.0961,173.1325,175.1118,178.0777,181.0648,181.1012,183.1168,187.1118,189.1274,193.1012,196.0883,199.1118,201.1274,211.1118,217.1223,219.138,229.1223,247.1329 | 0.1001001001001001,0.07307307307307308,0.031031031031031032,0.24424424424424424,0.3283283283283283,0.056056056056056056,0.035035035035035036,0.21421421421421422,0.3103103103103103,0.3023023023023023,0.22822822822822822,0.24324324324324326,1.0,0.12012012012012012,0.2672672672672673,0.24024024024024024,0.12112112112112113,0.12012012012012012,0.03203203203203203,0.23223223223223224,0.2722722722722723,0.04904904904904905,0.28428428428428426,0.21521521521521522,0.08308308308308308,0.14214214214214213,0.031031031031031032,0.35135135135135137,0.055055055055055056,0.12212212212212212,0.04804804804804805,0.06106106106106106,0.03203203203203203,0.08208208208208208,0.17417417417417416,0.3003003003003003,0.04804804804804805,0.0890890890890891,0.25925925925925924,0.1111111111111111,0.08208208208208208,0.05205205205205205,0.035035035035035036,0.17117117117117117,0.0960960960960961,0.22022022022022023,0.043043043043043044,0.11811811811811812,0.21421421421421422,0.10510510510510511,0.031031031031031032,0.043043043043043044,0.15915915915915915,0.07707707707707707,0.03403403403403404,0.11411411411411411,0.07007007007007007,0.11011011011011011,0.12412412412412413,0.044044044044044044,0.031031031031031032,0.05905905905905906,0.16116116116116116,0.08208208208208208,0.04104104104104104,0.056056056056056056,0.06006006006006006,0.1941941941941942,0.12612612612612611,0.05105105105105105,0.04804804804804805,0.03303303303303303,0.06006006006006006,0.044044044044044044 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000320 | 81.0699,93.0699,95.0491,97.0648,105.0699,107.0491,107.0855,109.0648,113.0597,119.0855,121.0648,123.0804,125.0597,131.0855,137.0597,141.0546,143.0703,143.0855,145.1012,147.0804,155.0703,157.1012,159.0804,159.1168,161.0961,163.1118,167.0703,169.1012,171.1168,173.0961,173.1325,175.1118,181.1012,183.1168,185.0808,187.1118,189.1274,193.1012,193.1223,199.1118,201.1274,205.1223,211.1118,217.1223,219.138,229.1223,235.1329,247.1329,259.1329,265.1434,277.1434,289.1434,307.154,325.1646,349.1646,367.1751 | 0.07007007007007007,0.07507507507507508,0.06706706706706707,0.06606606606606606,0.43543543543543545,0.03403403403403404,0.13513513513513514,0.1011011011011011,0.08708708708708708,0.04504504504504504,0.12312312312312312,0.22722722722722724,0.2022022022022022,0.056056056056056056,0.03903903903903904,0.03403403403403404,0.055055055055055056,0.07007007007007007,0.06106106106106106,0.03403403403403404,0.05405405405405406,0.14814814814814814,0.04704704704704705,0.1111111111111111,0.12012012012012012,0.06106106106106106,0.05005005005005005,0.05005005005005005,0.09509509509509509,0.06306306306306306,0.13413413413413414,0.13313313313313313,0.05105105105105105,0.23623623623623624,0.05205205205205205,0.12312312312312312,0.04704704704704705,0.037037037037037035,0.04104104104104104,0.2702702702702703,0.5095095095095095,0.04604604604604605,0.24024024024024024,0.2172172172172172,0.14314314314314314,0.7117117117117117,0.036036036036036036,0.7367367367367368,0.037037037037037035,0.17317317317317318,0.036036036036036036,0.3053053053053053,1.0,0.056056056056056056,0.24224224224224225,0.5295295295295295 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000321 | 52.4519,66.9538,67.0542,77.3269,78.3036,79.0542,81.0699,83.1464,91.0542,93.0699,95.0491,95.0855,105.0699,106.8244,107.0855,117.0699,119.0855,121.0648,130.4548,131.0855,142.7051,147.0804,159.0804,159.1168,175.1118,206.9089,212.5135,247.1329,281.8197,389.1571 | 0.13213213213213212,0.14914914914914915,0.21021021021021022,0.14314314314314314,0.13613613613613615,0.21021021021021022,0.1831831831831832,0.13513513513513514,0.34634634634634637,0.2772772772772773,1.0,0.7577577577577578,0.7697697697697697,0.15915915915915915,0.6076076076076076,0.18618618618618618,0.3103103103103103,0.2002002002002002,0.17117117117117117,0.29429429429429427,0.18018018018018017,0.37737737737737737,0.1981981981981982,0.2972972972972973,0.3113113113113113,0.18018018018018017,0.16016016016016016,0.6926926926926927,0.2132132132132132,0.8048048048048048 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.167282 | 389.1565 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000322 | 69.0335,79.0542,81.0699,83.0491,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,111.0441,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0546,141.0699,142.0777,143.0703,143.0855,145.0648,145.1012,147.0804,147.1168,149.0597,149.0961,151.0754,155.0703,155.0855,156.0934,157.1012,159.0804,159.1168,161.0961,161.1325,163.1118,167.0703,168.0934,169.1012,171.0804,171.1168,173.0961,173.1325,175.1118,177.1274,181.1012,183.1168,185.0961,185.1325,187.1118,189.1274,191.1431,193.1012,193.1223,196.0883,199.1118,201.1274,203.1067,205.1223,211.1118,217.1223,219.138,229.1223,235.1329,247.1329,265.1434,289.1434,307.154,367.1751 | 0.05205205205205205,0.08108108108108109,0.25825825825825827,0.044044044044044044,0.06506506506506507,0.24624624624624625,0.22822822822822822,0.12712712712712712,0.24424424424424424,1.0,0.0920920920920921,0.31931931931931934,0.26926926926926925,0.03903903903903904,0.21921921921921922,0.04604604604604605,0.04004004004004004,0.14914914914914915,0.33233233233233234,0.06006006006006006,0.5805805805805806,0.42742742742742745,0.06506506506506507,0.21121121121121122,0.05905905905905906,0.11611611611611612,0.055055055055055056,0.08808808808808809,0.05405405405405406,0.05305305305305305,0.04704704704704705,0.04804804804804805,0.06706706706706707,0.2652652652652653,0.05905905905905906,0.23623623623623624,0.11711711711711711,0.08408408408408409,0.05105105105105105,0.057057057057057055,0.03803803803803804,0.03403403403403404,0.1041041041041041,0.03403403403403404,0.3743743743743744,0.15215215215215216,0.3303303303303303,0.23323323323323322,0.04004004004004004,0.11211211211211211,0.04804804804804805,0.08608608608608609,0.13413413413413414,0.03203203203203203,0.22422422422422422,0.13713713713713713,0.3333333333333333,0.29429429429429427,0.05005005005005005,0.1041041041041041,0.4774774774774775,0.057057057057057055,0.04004004004004004,0.24124124124124124,0.1061061061061061,0.03303303303303303,0.08608608608608609,0.06506506506506507,0.05905905905905906,0.5525525525525525,0.7547547547547547,0.05405405405405406,0.0920920920920921,0.3283283283283283,0.3123123123123123,0.1961961961961962,0.7477477477477478,0.044044044044044044,0.6536536536536537,0.16316316316316315,0.12312312312312312,0.40540540540540543,0.06806806806806807 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000323 | 105.0699,107.0855,109.0648,123.0804,125.0597,157.1012,159.1168,161.0961,171.1168,173.1325,175.1118,183.1168,185.0808,187.1118,199.1118,201.1274,211.1118,217.1223,219.138,229.1223,247.1329,265.1434,277.1434,289.1434,307.154,325.1646,349.1646,367.1751 | 0.2022022022022022,0.05405405405405406,0.037037037037037035,0.07307307307307308,0.0890890890890891,0.055055055055055056,0.04004004004004004,0.05205205205205205,0.04104104104104104,0.05105105105105105,0.04804804804804805,0.08408408408408409,0.07807807807807808,0.056056056056056056,0.12012012012012012,0.24624624624624625,0.12212212212212212,0.10510510510510511,0.07907907907907907,0.4214214214214214,0.45845845845845845,0.11211211211211211,0.03403403403403404,0.28928928928928926,1.0,0.05005005005005005,0.46546546546546547,0.96996996996997 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000324 | 96.281822,96.96373,96.993744,98.103737,99.578178,99.809998,100.801201,101.476158,101.884575,104.087006,105.977112,106.193405,108.680717,109.536148,111.141724,114.484917,114.757957,115.27639,115.739807,116.028358,116.048058,119.084732,119.50132,120.437767,123.425613,128.775696,128.777908,134.342102,138.918564,141.051468,145.063705,145.539612,145.846252,147.336227,151.035843,151.506042,152.189102,153.182037,158.208328,158.853897,159.115234,162.007401,163.592758,164.112213,167.298264,173.131516,173.738342,178.939133,181.060715,183.116364,185.035995,187.766541,187.77063,187.775421,187.786957,187.791779,187.79686,187.802338,187.806473,187.810669,187.815613,187.819382,187.825836,187.831329,201.087372,201.126312,202.359573,205.045944,208.810043,208.913239,213.862167,220.761551,222.813339,228.980118,229.121414,229.684189,231.633621,233.260986,241.118729,243.134155,246.399109,247.131668,248.134949,257.82193,269.113464,270.116577,273.546356,274.46463,276.504425,277.262817,277.31897,277.423157,277.4599,277.492767,277.529572,277.675629,277.717529,277.730774,277.83078,277.940613,277.980591,278.188965,282.691864,283.796631,287.123993,288.127655,292.209717,301.139435,302.860962,307.1362,311.123779,314.305878,317.899048,329.134521,330.137695,340.888336,358.540344,359.144592,371.147217,377.32373,379.161713,390.131134,390.158722,390.186615,391.16095 | 0.0017230599999999998,0.00198089,0.00188067,0.0018531300000000001,0.00232407,0.00208794,0.00194078,0.0017877799999999999,0.00179273,0.0018143500000000002,0.0019631,0.00329001,0.00204422,0.00203592,0.0019598199999999997,0.00178587,0.00184778,0.00187292,0.0021451,0.00201698,0.00209384,0.00334404,0.00193359,0.00245768,0.00180589,0.0016849,0.0017785799999999999,0.00220741,0.0030443700000000002,0.00213604,0.0023576,0.00232678,0.00189307,0.0019545599999999997,0.00855946,0.00222816,0.00194049,0.00226726,0.002062,0.00198048,0.00178062,0.0017463799999999999,0.0018265700000000002,0.00200587,0.00202276,0.00381875,0.0021582299999999997,0.0017597399999999999,0.00209133,0.0026229200000000004,0.00195127,0.0031909300000000002,0.0030433500000000002,0.0050411399999999995,0.00542334,0.0055092200000000004,0.006103030000000001,0.00512271,0.005057549999999999,0.00546202,0.0058523099999999995,0.00377498,0.00368568,0.00230706,0.00374261,0.00318666,0.00221449,0.00712048,0.00210975,0.00375342,0.00208799,0.00204901,0.00189562,0.0021509100000000002,0.00333965,0.0021659,0.00216342,0.00251027,0.0045712999999999995,0.00717682,0.0021226400000000003,0.07464119,0.012113640000000002,0.00211945,0.051248060000000005,0.00910668,0.00433995,0.00211769,0.00246864,0.0023829100000000002,0.0026327499999999997,0.00499202,0.0025134600000000003,0.00275482,0.00195933,0.0030605700000000003,0.0022839,0.00287505,0.0026906,0.00213728,0.00246985,0.0023392499999999997,0.00182282,0.00616655,0.051647420000000006,0.0071871899999999996,0.00229687,0.01005795,0.00222201,0.00212117,0.01744762,0.00195381,0.00222774,0.27934698999999996,0.04370649,0.00238763,0.00196869,0.00739891,0.00230416,0.00198423,0.00321527,0.0036356,1.0,0.0025151,0.03458575 | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.168782 | 389.158 | [M+Na]+ | null | null | train | false |
MassSpecGymID0000325 | 91.775932,94.795448,95.503632,96.363907,100.739761,101.978462,103.084229,104.469627,106.083824,108.60083,110.229462,116.46566,121.064163,123.079834,124.677277,125.059128,126.466194,126.921425,128.061478,131.084961,131.819153,133.100601,133.364136,133.73381,134.688721,135.869659,139.074814,140.874115,143.084641,143.525162,144.139069,145.10054,146.307297,147.079742,148.834167,155.084808,155.618454,157.100372,159.079742,159.116028,161.095291,167.069107,169.100372,171.11618,172.136368,173.095367,173.131561,174.100204,175.11087,181.100357,181.367523,183.115952,185.095032,187.110886,187.753708,187.761414,187.769943,187.780304,187.782761,187.787109,187.794403,187.803909,187.813858,187.81955,187.824982,187.831207,187.83934,187.84671,189.126724,191.696686,191.961731,193.100311,199.110794,199.190903,201.12648,203.105927,205.121323,211.110779,216.387283,217.121323,219.136871,219.912598,227.866577,227.998169,228.10231,229.121323,232.701889,233.392868,233.66922,235.131607,236.085022,238.293015,241.121338,245.212631,247.12468,247.131821,259.131653,261.146851,265.142059,270.98996,271.131439,274.93634,276.223785,277.043732,277.142181,277.422607,277.549774,277.651306,277.707672,277.753143,277.842468,277.879883,277.938416,277.981964,278.04245,278.273254,278.347656,283.796631,289.142151,307.1427,307.152618,307.164215,325.163116,331.993256,342.330261,349.163055,353.493866,359.598175,379.175629 | 0.00203594,0.00225156,0.0019320300000000002,0.00257054,0.00266191,0.0018309700000000001,0.0020047,0.0025150299999999997,0.00236504,0.0021989600000000002,0.00198999,0.00213511,0.00957938,0.05361666,0.00188026,0.0070585,0.00208356,0.00198932,0.0030578800000000002,0.00339808,0.0018923899999999999,0.0089675,0.0021981600000000002,0.00230438,0.00215894,0.00172155,0.0034729599999999998,0.00226489,0.0065837000000000005,0.0021834700000000003,0.0020551,0.006311130000000001,0.00216759,0.00673612,0.00235336,0.0030069000000000003,0.00227611,0.01712704,0.0051292,0.00892903,0.04533612,0.00424346,0.00912378,0.00647872,0.00208898,0.00941272,0.00637464,0.0020528,0.0062339,0.00753934,0.00223609,0.04389336,0.01069637,0.0175297,0.00247341,0.00442229,0.00538839,0.00695695,0.007081229999999999,0.007299440000000001,0.0072793300000000005,0.008128999999999999,0.00648713,0.00559843,0.00484982,0.0042602099999999995,0.00275492,0.00188721,0.0063947399999999995,0.00210614,0.00208611,0.007165359999999999,0.0575597,0.00221718,0.05191814,0.0058813599999999995,0.00470268,0.05678363,0.00218989,0.09397389,0.010027649999999999,0.00211691,0.0019652100000000002,0.0025743199999999997,0.00216664,0.23163097,0.00198877,0.0021874,0.0022332199999999997,0.00410381,0.00209616,0.00215219,0.0024859400000000003,0.0022713300000000002,0.0038022,0.20816074,0.01962804,0.0035388,0.024089330000000003,0.00198391,0.0044992700000000005,0.00220383,0.0026415699999999998,0.00266646,0.028872909999999998,0.00230446,0.00309209,0.0031049,0.00264401,0.00343012,0.0024148,0.0022722800000000002,0.0020988,0.00212186,0.0026082899999999997,0.00226524,0.00192328,0.00578079,0.23227261999999999,0.01828415,1.0,0.00921109,0.05855932,0.00222615,0.0022103,0.13671355999999998,0.0020382,0.00222287,0.00353199 | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167724 | 367.175 | [M+H]+ | null | null | train | false |
MassSpecGymID0000326 | 52.4519,66.9538,67.0542,77.3269,78.3036,79.0542,81.0699,83.1464,91.0542,93.0699,95.0491,95.0855,105.0699,106.8244,107.0855,117.0699,119.0855,121.0648,130.4548,131.0855,142.7051,147.0804,159.0804,159.1168,175.1118,206.9089,212.5135,247.1329,281.8197,389.1571 | 0.13398506,0.15029671,0.21192879,0.14471125,0.13792021,0.2110826,0.18418544,0.13692885,0.34797790999999995,0.27855559,1.0,0.75816287,0.7704907799999999,0.16046639,0.60859788,0.18743784000000002,0.31155294,0.2014847,0.17216117,0.29542987,0.18132873,0.378895,0.19968461999999998,0.29807248999999997,0.31225399,0.18103224999999998,0.16139810000000002,0.69364059,0.21458655000000001,0.80582509 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.167282 | 389.1565 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000328 | 67.0542,69.0335,69.0699,79.0542,81.0699,83.0491,85.0284,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,128.0621,129.0699,130.0777,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0699,142.0777,143.0855,144.0934,145.0648,145.1012,147.0804,147.1168,153.0699,154.0777,155.0855,156.0934,157.1012,158.109,159.0804,159.1168,161.0961,163.1118,166.0777,168.0934,169.1012,171.0804,171.1168,173.0961,173.1325,175.1118,178.0777,181.0648,181.1012,183.1168,187.1118,189.1274,193.1012,196.0883,199.1118,201.1274,211.1118,217.1223,219.138,229.1223,247.1329 | 0.10163399999999999,0.07465376,0.03280607,0.24519674,0.3297479,0.05714262,0.03691088,0.21571386,0.31187180999999997,0.30353234,0.22988243,0.24433197,1.0,0.12129896999999999,0.2685062,0.24179502,0.12226889,0.12112458999999999,0.03301377,0.23376659,0.27365205,0.050421240000000006,0.28589047,0.21652276,0.08462324,0.14365632,0.03269578,0.35233936,0.05628851,0.12379186,0.04963646,0.06290097,0.033292760000000005,0.08322167999999999,0.17512986000000003,0.30107739,0.04966461,0.09007346,0.26030487999999996,0.11274839,0.08390393,0.05358339,0.03614104,0.17288401,0.09740069,0.22134524,0.04480514,0.11909708000000001,0.21545197000000002,0.10649751,0.03246761,0.04427557,0.16079406,0.07842861,0.03585075,0.11543387,0.07137711000000001,0.11170755,0.12583360000000002,0.04530574,0.03256938,0.06065284,0.16286344,0.08342036,0.04241332,0.05754859,0.06124049,0.19565153,0.12777871,0.05206173,0.04922686,0.03472802,0.06127189,0.04589256 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000329 | 67.0542,69.0335,79.0542,81.0699,83.0491,85.0284,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,111.0441,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0546,141.0699,142.0777,143.0703,143.0855,145.0648,145.1012,147.0804,147.1168,149.0597,149.0961,155.0855,156.0934,157.1012,159.0804,159.1168,161.0961,161.1325,163.1118,167.0703,168.0934,169.1012,171.0804,171.1168,173.0961,173.1325,175.1118,177.1274,181.1012,183.1168,185.0961,187.0754,187.1118,189.1274,193.1012,193.1223,196.0883,199.1118,201.1274,203.1067,205.1223,211.1118,217.1223,219.138,229.1223,247.1329,265.1434,289.1434,307.154 | 0.045947129999999996,0.06910991,0.12595337,0.30109468,0.03758937,0.0383467,0.07417172,0.2666231,0.2841341,0.14966764,0.25182168,1.0,0.12533587000000002,0.33961160999999995,0.28148596000000004,0.04194336,0.22813714999999998,0.0680703,0.04378519,0.17120085,0.34668796999999996,0.0660599,0.51745173,0.4057884,0.09165319999999999,0.2654525,0.06913177,0.13692702,0.06915183,0.08836309999999999,0.05167516,0.04986917,0.06261865,0.08363151,0.05953664,0.29653099,0.06518036,0.275773,0.12687118,0.10552365,0.04336486,0.047054910000000005,0.1418759,0.05366559,0.37435757000000003,0.16557642,0.36121791999999997,0.20501756000000002,0.03524153,0.10040314,0.03212716,0.13534673,0.13425818,0.0442482,0.24356933000000003,0.15277147,0.29936071999999997,0.253744,0.04551876,0.09893407,0.44267609999999996,0.056093260000000006,0.0343003,0.22852422,0.10666676000000001,0.09043338000000001,0.03949858,0.07153833999999999,0.47592374,0.5361957900000001,0.04190624,0.06820534,0.23052593000000002,0.22265408999999997,0.14309272,0.49215055,0.38703491999999995,0.09561994,0.06635222,0.15567804000000002 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000330 | 69.0335,79.0542,81.0699,83.0491,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0491,107.0855,109.0648,111.0441,113.0597,117.0699,119.0491,119.0855,121.0648,123.0441,123.0804,125.0597,129.0699,131.0855,133.0648,133.1012,135.0804,137.0597,139.0754,141.0546,141.0699,142.0777,143.0703,143.0855,145.0648,145.1012,147.0804,147.1168,149.0597,149.0961,151.0754,155.0703,155.0855,156.0934,157.1012,159.0804,159.1168,161.0961,161.1325,163.1118,167.0703,168.0934,169.1012,171.0804,171.1168,173.0961,173.1325,175.1118,177.1274,181.1012,183.1168,185.0961,185.1325,187.1118,189.1274,191.1431,193.1012,193.1223,196.0883,199.1118,201.1274,203.1067,205.1223,211.1118,217.1223,219.138,229.1223,235.1329,247.1329,265.1434,289.1434,307.154,367.1751 | 0.05300987,0.08234451999999999,0.25932842,0.045784570000000004,0.06608855,0.24717924,0.22995148,0.12882545,0.24553434,1.0,0.09365775,0.32005162,0.27089428000000004,0.04086602,0.22062094,0.04748723,0.041941240000000005,0.15075977,0.33372883999999997,0.0618768,0.58192361,0.42832536,0.06662823999999999,0.21247267999999997,0.06084452,0.11771364999999999,0.056410470000000004,0.08948700999999999,0.05591818,0.05491956,0.048283269999999996,0.04958097,0.06862395,0.26664706,0.060048870000000004,0.23778258000000002,0.11825227999999999,0.08581885,0.05235223000000001,0.05847286,0.039250099999999996,0.03526606,0.10560797000000001,0.03554605,0.37545547999999995,0.15311678,0.33138942,0.23415349,0.04118908,0.11372856,0.049618999999999996,0.08787023,0.13557022999999999,0.033355739999999995,0.22538471000000002,0.13846653,0.33458927000000005,0.29508571,0.05121787999999999,0.10597314000000001,0.47872969,0.05860928000000001,0.04178108,0.24218157,0.10757203,0.034841950000000003,0.08712175999999999,0.06633579,0.060554880000000005,0.55345397,0.75524768,0.05516367,0.09360028,0.32955121,0.31359352,0.19737300000000002,0.74872786,0.045578900000000006,0.65435511,0.16493409,0.124523,0.40614885,0.06938869 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000331 | 81.0699,93.0699,95.0491,97.0648,105.0699,107.0491,107.0855,109.0648,113.0597,119.0855,121.0648,123.0804,125.0597,131.0855,137.0597,141.0546,143.0703,143.0855,145.1012,147.0804,155.0703,157.1012,159.0804,159.1168,161.0961,163.1118,167.0703,169.1012,171.1168,173.0961,173.1325,175.1118,181.1012,183.1168,185.0808,187.1118,189.1274,193.1012,193.1223,199.1118,201.1274,205.1223,211.1118,217.1223,219.138,229.1223,235.1329,247.1329,259.1329,265.1434,277.1434,289.1434,307.154,325.1646,349.1646,367.1751 | 0.07188418,0.07647814,0.06851973,0.06748261,0.43618819999999997,0.03505763,0.13603457,0.10267561,0.08837615,0.04659625,0.1247349,0.22887038,0.20358217,0.057671219999999995,0.04023393,0.03540463,0.0569555,0.07148122,0.06240448,0.03554293,0.0555109,0.14913733,0.04876973,0.11244827,0.12175076000000001,0.06202726,0.051364219999999995,0.05155968,0.09630704,0.06414986,0.13547647,0.13428162999999999,0.05236402,0.23762246999999997,0.05323741,0.12454736000000001,0.04821916,0.03836433,0.042112119999999996,0.27138201,0.51078436,0.0470494,0.24110878,0.21843512,0.14477809,0.71217537,0.03723442,0.73791514,0.03819493,0.17483706999999998,0.03715819,0.30643651,1.0,0.05754014,0.24397511000000002,0.53054974 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000332 | 105.0699,107.0855,109.0648,123.0804,125.0597,157.1012,159.1168,161.0961,171.1168,173.1325,175.1118,183.1168,185.0808,187.1118,199.1118,201.1274,211.1118,217.1223,219.138,229.1223,247.1329,265.1434,277.1434,289.1434,307.154,325.1646,349.1646,367.1751 | 0.20388898,0.05530622,0.038036810000000004,0.07407147,0.09025582,0.05642233,0.04188948,0.05344847,0.04213966,0.05277782,0.0498737,0.08516320000000001,0.07918616,0.057387249999999994,0.12149001,0.2470746,0.12345924999999999,0.10669787,0.08007367,0.42218403000000004,0.45910871999999997,0.11327651,0.03597319,0.29017138,1.0,0.05104106,0.46647221,0.97013638 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167324 | 367.1746 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000333 | 58.035561,60.539188,66.105438,72.278687,84.037949,100.88102,105.267082,130.052307,146.228058,172.602814,185.404343,212.65715,247.133621,329.13504,389.156555 | 0.00034403833283814313,0.00032302586504138315,0.00033195344203275264,0.00035394576584076053,0.0003752848523079365,0.00033336878960455515,0.0003657040379757351,0.00039814815923705363,0.0003515505622577102,0.0003510061978070169,0.0003177999663147278,0.00042950355159698567,0.0013446890661025018,0.00039858365079760823,1.0 | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.167782 | 389.157 | [M+Na]+ | Orbitrap | null | train | false |
MassSpecGymID0000335 | 91.775932,94.795448,95.503632,96.363907,100.739761,101.978462,103.084229,104.469627,106.083824,108.60083,110.229462,116.46566,121.064163,123.079834,124.677277,125.059128,126.466194,126.921425,128.061478,131.084961,131.819153,133.100601,133.364136,133.73381,134.688721,135.869659,139.074814,140.874115,143.084641,143.525162,144.139069,145.10054,146.307297,147.079742,148.834167,155.084808,155.618454,157.100372,159.079742,159.116028,161.095291,167.069107,169.100372,171.11618,172.136368,173.095367,173.131561,174.100204,175.11087,181.100357,181.367523,183.115952,185.095032,187.110886,187.753708,187.761414,187.769943,187.780304,187.782761,187.787109,187.794403,187.803909,187.813858,187.81955,187.824982,187.831207,187.83934,187.84671,189.126724,191.696686,191.961731,193.100311,199.110794,199.190903,201.12648,203.105927,205.121323,211.110779,216.387283,217.121323,219.136871,219.912598,227.866577,227.998169,228.10231,229.121323,232.701889,233.392868,233.66922,235.131607,236.085022,238.293015,241.121338,245.212631,247.12468,247.131821,259.131653,261.146851,265.142059,270.98996,271.131439,274.93634,276.223785,277.043732,277.142181,277.422607,277.549774,277.651306,277.707672,277.753143,277.842468,277.879883,277.938416,277.981964,278.04245,278.273254,278.347656,283.796631,289.142151,307.1427,307.152618,307.164215,325.163116,331.993256,342.330261,349.163055,353.493866,359.598175,379.175629 | 0.0020359435858965714,0.0022515589163627442,0.0019320337380299933,0.002570539349100614,0.0026619088835256924,0.0018309732572399518,0.002004697609304225,0.0025150280420178483,0.0023650435345113937,0.0021989596433199515,0.00198999457570375,0.002135110011962935,0.009579378798304531,0.053616655141451475,0.001880264445999416,0.007058496853445886,0.002083557766783063,0.0019893211832200807,0.0030578806761506995,0.0033980846515433575,0.001892385034838956,0.00896749649573781,0.0021981583901617184,0.002304381704419982,0.0021589369918157105,0.0017215495131500957,0.0034729584391061403,0.002264889116477217,0.006583696157943713,0.002183472247235925,0.0020551041748395607,0.006311129131968741,0.002167588963841096,0.006736122778730642,0.0023533642937512292,0.0030069023751137336,0.002276110273657184,0.017127037000075486,0.005129198833157227,0.008929030098394776,0.04533612436279713,0.004243461437436889,0.009123783521473557,0.006478718920817527,0.0020889758431476757,0.009412717805182127,0.0063746439576187865,0.002052799705945535,0.0062338983129530245,0.007539341979426855,0.0022360942506630043,0.04389335599647561,0.010696373610810057,0.01752970356975849,0.002473414568788815,0.004422294322463243,0.005388392722410613,0.0069569512965826676,0.007081226135997928,0.007299435588058014,0.007279326633378641,0.008128996963603162,0.006487128591446461,0.005598426754301104,0.00484981516691939,0.004260211956501534,0.0027549191203129213,0.0018872147840602177,0.006394735235409253,0.0021061399315844918,0.0020861102164368233,0.0071653632521466925,0.057559702739901616,0.002217177227783427,0.05191814287924128,0.005881360172592125,0.004702677502328012,0.056783631387081354,0.0021898904708540657,0.09397388577555169,0.01002765483967065,0.0021169121578557817,0.0019652103903770226,0.002574323669719551,0.002166638068770792,0.23163097102144325,0.001988766338393133,0.002187401158857785,0.0022332216773356776,0.004103807171909522,0.0020961604316678166,0.0021521924918804472,0.0024859446226519247,0.002271329439439279,0.003802203767524342,0.20816074282244118,0.019628036032016894,0.003538802833022097,0.024089332499920395,0.0019839086310448908,0.004499274789145395,0.0022038277680066737,0.0026415655180406583,0.0026664603604333167,0.028872907698546973,0.00230445873531041,0.003092089832087336,0.003104900073044862,0.0026440120511899167,0.0034301208303288604,0.0024147981732803867,0.002272280650029766,0.002098800174376625,0.0021218633134888593,0.0026082903664996445,0.0022652393878455873,0.0019232831090505316,0.005780787610143133,0.23227261897559714,0.018284146805463218,1.0,0.009211088390425191,0.058559321429881864,0.0022261504278030175,0.0022102976076231744,0.13671355543820532,0.002038198013806917,0.00222286570494434,0.0035319896660674695 | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H27O7 | 366.167724 | 367.175 | [M+H]+ | Orbitrap | null | train | false |
MassSpecGymID0000336 | 96.281822,96.96373,96.993744,98.103737,99.578178,99.809998,100.801201,101.476158,101.884575,104.087006,105.977112,106.193405,108.680717,109.536148,111.141724,114.484917,114.757957,115.27639,115.739807,116.028358,116.048058,119.084732,119.50132,120.437767,123.425613,128.775696,128.777908,134.342102,138.918564,141.051468,145.063705,145.539612,145.846252,147.336227,151.035843,151.506042,152.189102,153.182037,158.208328,158.853897,159.115234,162.007401,163.592758,164.112213,167.298264,173.131516,173.738342,178.939133,181.060715,183.116364,185.035995,187.766541,187.77063,187.775421,187.786957,187.791779,187.79686,187.802338,187.806473,187.810669,187.815613,187.819382,187.825836,187.831329,201.087372,201.126312,202.359573,205.045944,208.810043,208.913239,213.862167,220.761551,222.813339,228.980118,229.121414,229.684189,231.633621,233.260986,241.118729,243.134155,246.399109,247.131668,248.134949,257.82193,269.113464,270.116577,273.546356,274.46463,276.504425,277.262817,277.31897,277.423157,277.4599,277.492767,277.529572,277.675629,277.717529,277.730774,277.83078,277.940613,277.980591,278.188965,282.691864,283.796631,287.123993,288.127655,292.209717,301.139435,302.860962,307.1362,311.123779,314.305878,317.899048,329.134521,330.137695,340.888336,358.540344,359.144592,371.147217,377.32373,379.161713,390.131134,390.158722,390.186615,391.16095 | 0.0017230615364399262,0.001980893547806059,0.0018806699123542026,0.001853130066826384,0.0023240702149456955,0.0020879439020583144,0.0019407823328163435,0.0017877798962022268,0.001792725795329439,0.0018143503173212823,0.001963102134951087,0.003290009261689647,0.002044221239799334,0.0020359179833088605,0.001959815820503889,0.0017858673947562824,0.0018477815919030179,0.001872923051077361,0.0021451028207027985,0.0020169764457722552,0.002093837038173039,0.0033440358980862416,0.0019335867460076373,0.002457675416609457,0.0018058898277286404,0.0016849049576309648,0.0017785787912659395,0.002207407966669714,0.003044370258299447,0.0021360419879284543,0.002357595573613611,0.002326778374069366,0.001893072742003013,0.0019545603626990827,0.008559459427540415,0.002228155440841244,0.001940494535122492,0.00226725968351215,0.002061996225197891,0.001980477745019425,0.001780615030371111,0.0017463800976021957,0.001826567752826159,0.0020058692403218947,0.0020227575778131034,0.0038187466464196236,0.0021582337854073393,0.0017597411511213047,0.002091328140713892,0.002622920463396883,0.0019512736213774522,0.003190929777298909,0.003043351978395872,0.005041142610905156,0.0054233415975262255,0.005509222274325371,0.006103030565978915,0.005122705679581803,0.005057547729597111,0.005462021716635989,0.00585231445833971,0.0037749774758198246,0.0036856760789857517,0.002307061553043026,0.003742614402730249,0.003186660597796791,0.002214494108903445,0.007120481164821046,0.002109749764416215,0.003753424423618477,0.0020879857169649927,0.0020490064930135357,0.0018956170543108146,0.002150914460502482,0.0033396457540794747,0.0021659014970862108,0.0021634237474790867,0.0025102722377493975,0.004571302878660724,0.007176818718072486,0.0021226358128642784,0.07464118735320047,0.012113642387364081,0.0021194504089987925,0.05124805814755066,0.009106684999110314,0.004339950511839704,0.002117688846769446,0.002468639683789596,0.002382910906128368,0.0026327540197251375,0.004992017711575102,0.0025134625487047016,0.0027548223451943914,0.0019593294016756243,0.0030605677954262172,0.0022838956377212376,0.002875047186118673,0.0026905962717084166,0.00213728320988601,0.0024698459173360067,0.0023392526730717494,0.0018228195536890174,0.006166547492238324,0.051647416628681615,0.007187187121849384,0.0022968717160406805,0.010057948914228277,0.0022220118417239612,0.0021211733559135487,0.017447620292352185,0.0019538096133476686,0.002227740064929043,0.27934698916440204,0.0437064858152182,0.0023876323697964714,0.001968686565700159,0.007398914191357496,0.002304156906720181,0.0019842331979634553,0.0032152660848809443,0.0036355954095487705,1.0,0.002515103572429985,0.03458574842874053 | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | AUGQEEXBDZWUJY | C19H26O7 | C19H26NaO7 | 366.168782 | 389.158 | [M+Na]+ | Orbitrap | null | train | false |
MassSpecGymID0000337 | 105.0335,132.0444,165.0699,182.0964,192.0808,220.0757,238.0863 | 0.07707707707707707,0.28428428428428426,0.1871871871871872,0.042042042042042045,0.6686686686686687,0.13013013013013014,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.078424 | 238.0857 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000338 | 132.0444,192.0808,238.0863 | 0.03303303303303303,0.04804804804804805,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.078424 | 238.0857 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000339 | 56.0494,105.034,132.0443,192.0808,220.0765,238.086 | 0.001001001001001001,0.001001001001001001,0.004004004004004004,0.006006006006006006,0.003003003003003003,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.079024 | 238.0863 | [M+H]+ | Orbitrap | 23.80863 | train | true |
MassSpecGymID0000340 | 105.0334,132.0443,192.0808,220.0757,238.086 | 0.004004004004004004,0.03403403403403404,0.09509509509509509,0.03403403403403404,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.079024 | 238.0863 | [M+H]+ | Orbitrap | 28.570356 | train | true |
MassSpecGymID0000342 | 105.0335,132.0444,165.0699,182.0964,192.0808,220.0757,238.0863 | 0.07897731000000001,0.28542422,0.18840632,0.04388969,0.6692331,0.13187779,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.078424 | 238.0857 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000343 | 132.0444,192.0808,238.0863 | 0.03464536,0.04977441,1.0 | C1=CC=C(C=C1)C2=C(C(=O)NC3=CC=CC=C32)O | QSRVMXWVVMILDI | C15H11NO2 | C15H12NO2 | 237.078424 | 238.0857 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000345 | 66.1815,69.0335,70.2179,84.0733,93.0699,95.0491,97.0648,105.0699,107.0491,109.0648,117.0699,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,139.0754,143.0855,145.1012,147.0804,157.1012,159.0804,159.1168,161.0961,163.0754,169.1012,171.0804,171.1168,173.0961,175.0754,175.1118,177.0891,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,209.0961,215.1067,215.7418,217.1223,227.1067,233.1172,245.1172,263.1278,323.1489,324.1779 | 0.03903903903903904,0.04804804804804805,0.043043043043043044,0.03903903903903904,0.2132132132132132,0.1781781781781782,0.19519519519519518,0.0960960960960961,0.1001001001001001,0.0980980980980981,0.04704704704704705,0.05805805805805806,1.0,0.04504504504504504,0.1991991991991992,0.08208208208208208,0.06506506506506507,0.06306306306306306,0.1931931931931932,0.1871871871871872,0.07107107107107107,0.2032032032032032,0.0980980980980981,0.11411411411411411,0.17517517517517517,0.05405405405405406,0.1061061061061061,0.04604604604604605,0.1781781781781782,0.34934934934934936,0.05005005005005005,0.07607607607607608,0.04504504504504504,0.08308308308308308,0.29429429429429427,0.3023023023023023,0.1091091091091091,0.1891891891891892,0.4394394394394394,0.4874874874874875,0.23623623623623624,0.0960960960960961,0.5135135135135135,0.04804804804804805,0.26326326326326327,0.3983983983983984,0.1111111111111111,0.45345345345345345,0.38538538538538536,0.06906906906906907,0.04804804804804805 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000346 | 60.8855,66.3954,67.0542,79.0542,81.0699,91.0542,93.0699,95.0491,97.0648,105.0699,107.0491,109.0648,119.0855,121.0648,123.0441,123.0804,125.0597,128.0621,131.0855,133.0648,133.1012,135.0804,141.0699,142.0777,143.0855,145.0648,145.1012,147.0804,156.0934,157.1012,158.0726,159.0804,159.1168,169.1012,171.1168,173.0961,175.1118,184.0883,185.0961,187.1118,197.0961,199.1118,216.4486,240.8241 | 0.04704704704704705,0.05005005005005005,0.0890890890890891,0.12112112112112113,0.07507507507507508,0.07207207207207207,0.24524524524524524,0.22422422422422422,0.26326326326326327,0.3433433433433433,0.0970970970970971,0.25725725725725723,0.14514514514514515,1.0,0.08408408408408409,0.08408408408408409,0.0980980980980981,0.14014014014014015,0.23423423423423423,0.1031031031031031,0.07007007007007007,0.06006006006006006,0.06306306306306306,0.10810810810810811,0.34634634634634637,0.08808808808808809,0.3383383383383383,0.08008008008008008,0.1091091091091091,0.27927927927927926,0.11911911911911911,0.22822822822822822,0.13713713713713713,0.11811811811811812,0.07807807807807808,0.27627627627627627,0.12112112112112113,0.1061061061061061,0.08208208208208208,0.12512512512512514,0.0970970970970971,0.07607607607607608,0.06506506506506507,0.07007007007007007 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000347 | 50.0091,50.2367,53.7868,57.4392,59.5561,69.0342,72.115,77.683,79.0542,91.0542,93.0699,95.0491,97.0648,105.0699,106.3345,107.0491,109.0648,115.5105,119.0855,121.0648,123.0441,125.0597,133.0648,137.443,143.0855,145.1012,147.0804,149.0597,156.0934,157.1012,159.0804,159.1168,161.0961,162.2567,163.0754,169.1012,171.0804,171.1168,173.0961,173.5608,175.1118,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,209.0961,215.1067,217.1223,227.1067,245.1172,263.1278,301.3207,338.4549 | 0.04104104104104104,0.043043043043043044,0.04604604604604605,0.04704704704704705,0.04604604604604605,0.06706706706706707,0.04704704704704705,0.04704704704704705,0.11311311311311312,0.06306306306306306,0.1891891891891892,0.13513513513513514,0.2732732732732733,0.06906906906906907,0.055055055055055056,0.12212212212212212,0.12312312312312312,0.05305305305305305,0.1011011011011011,1.0,0.056056056056056056,0.32232232232232233,0.06006006006006006,0.06606606606606606,0.25625625625625625,0.24924924924924924,0.12712712712712712,0.07007007007007007,0.07707707707707707,0.24024024024024024,0.13413413413413414,0.25125125125125125,0.09309309309309309,0.05005005005005005,0.07607607607607608,0.24824824824824826,0.13013013013013014,0.11411411411411411,0.44844844844844844,0.055055055055055056,0.12612612612612611,0.07707707707707707,0.2682682682682683,0.4944944944944945,0.08408408408408409,0.07007007007007007,0.45845845845845845,0.4444444444444444,0.12412412412412413,0.08808808808808809,0.4754754754754755,0.22722722722722724,0.24224224224224225,0.3813813813813814,0.23023023023023023,0.055055055055055056,0.06806806806806807 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000348 | 75.9574,83.6886,87.9703,95.0491,97.0648,105.0699,107.0491,109.0648,115.2079,121.0648,125.0597,131.0855,137.0597,145.1012,157.1012,159.0804,159.1168,163.0754,171.1168,173.0961,175.1118,179.1067,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,205.1223,209.0961,215.1067,217.1223,227.1067,233.1172,235.1329,245.1172,245.1383,263.1278,275.1278,280.265,281.1384,287.1278,305.1384,306.1417,323.1489,365.1595,383.17 | 0.03303303303303303,0.03803803803803804,0.035035035035035036,0.05405405405405406,0.07807807807807808,0.04504504504504504,0.04704704704704705,0.0940940940940941,0.04804804804804805,0.8218218218218218,0.27627627627627627,0.057057057057057055,0.06406406406406406,0.06806806806806807,0.0970970970970971,0.08408408408408409,0.05405405405405406,0.05405405405405406,0.17317317317317318,0.37037037037037035,0.09309309309309309,0.03903903903903904,0.05905905905905906,0.26926926926926925,0.3733733733733734,0.056056056056056056,0.08708708708708708,0.35235235235235235,0.4774774774774775,0.17617617617617617,0.04004004004004004,0.07407407407407407,0.7277277277277278,0.3533533533533533,0.6546546546546547,0.2682682682682683,0.06506506506506507,1.0,0.07007007007007007,0.46146146146146144,0.06006006006006006,0.04804804804804805,0.07007007007007007,0.062062062062062065,0.4244244244244244,0.04604604604604605,0.3353353353353353,0.5065065065065065,0.2722722722722723 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000349 | 50.8377,55.9765,59.5508,67.0542,79.0542,81.0699,83.0103,83.0491,83.1251,91.0542,93.0699,95.0491,97.0648,102.2863,105.0699,107.0855,109.0648,111.0441,117.0699,119.0855,121.0648,123.0804,129.0675,129.5635,131.0855,135.0804,143.0855,147.0804,156.0934,157.0988,158.0726,159.0804,159.1168,163.0754,172.0883,176.5998,184.0883,362.9449,397.5394,405.152 | 0.07407407407407407,0.07007007007007007,0.06606606606606606,0.11611611611611612,0.16516516516516516,0.12312312312312312,0.18218218218218218,0.1021021021021021,0.07307307307307308,0.16216216216216217,0.17917917917917917,0.38538538538538536,0.08308308308308308,0.08608608608608609,1.0,0.2022022022022022,0.10810810810810811,0.10810810810810811,0.10510510510510511,0.45645645645645644,0.15715715715715717,0.12712712712712712,0.14114114114114115,0.10810810810810811,0.16516516516516516,0.44644644644644643,0.13413413413413414,0.13713713713713713,0.1111111111111111,0.08708708708708708,0.07807807807807808,0.1021021021021021,0.0940940940940941,0.0920920920920921,0.12712712712712712,0.0890890890890891,0.08408408408408409,0.09009009009009009,0.08808808808808809,0.7927927927927928 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H26NaO8 | 382.162182 | 405.1514 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000350 | 109.0648,121.0648,125.0597,157.1012,171.1168,173.0961,175.1118,185.0961,187.1118,197.0961,199.1118,203.1067,209.0961,215.1067,217.1223,227.1067,233.1172,245.1172,263.1278,275.1278,281.1384,287.1278,305.1384,306.1401,323.1489,341.1551,365.1595,383.17 | 0.04504504504504504,0.4024024024024024,0.1111111111111111,0.03903903903903904,0.03803803803803804,0.042042042042042045,0.04704704704704705,0.05405405405405406,0.10510510510510511,0.1041041041041041,0.1891891891891892,0.13613613613613615,0.031031031031031032,0.4064064064064064,0.2042042042042042,0.2982982982982983,0.1931931931931932,0.6916916916916916,0.3943943943943944,0.12512512512512514,0.037037037037037035,0.05405405405405406,0.3913913913913914,0.04704704704704705,0.5475475475475475,0.07907907907907907,1.0,0.8988988988988988 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000351 | 345.1309,405.152 | 0.07007007007007007,1.0 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H26NaO8 | 382.162182 | 405.1514 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000352 | 345.1309,405.152 | 0.05205205205205205,1.0 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H26NaO8 | 382.162182 | 405.1514 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000353 | 96.143547,96.378365,99.39492,99.42205,99.865303,106.20443,107.500488,107.548904,112.957794,113.633751,117.423889,120.161484,120.629372,121.250404,122.053604,122.835533,125.404968,125.487267,128.994934,130.926376,134.866058,138.249573,139.145859,141.050873,141.057785,147.428436,147.864334,148.912216,153.180878,156.198502,157.899643,159.764359,165.753937,169.100632,171.116074,171.252182,172.083221,173.095352,178.043549,180.455505,180.564163,181.053436,187.59996,187.741684,187.758606,187.765579,187.776657,187.785263,187.790924,187.799057,187.810257,187.821442,187.825836,187.836899,187.84314,190.119049,191.10582,191.509811,197.095184,198.822189,199.111069,199.954849,202.7659,208.920822,215.105789,216.976639,217.121475,227.105713,233.116577,233.270798,235.58873,235.917007,241.569489,245.116257,245.225479,251.286591,257.73056,257.945618,262.61441,263.126709,272.367249,273.547455,275.126587,276.792999,276.901398,276.979858,277.159058,277.16684,277.197906,277.213898,277.422363,277.430389,277.52951,277.585052,277.594025,277.605591,277.621948,277.73584,277.916534,279.424805,279.888885,281.112518,281.137482,282.188232,283.796906,287.126434,305.137115,310.597412,312.515686,314.533936,316.469147,319.925079,323.147614,323.371521,327.264252,341.157959,347.147369,348.738617,352.053436,352.985718,365.15799,365.187683,365.281128,367.182648,371.20578,379.20929,385.843414 | 0.02586488,0.02560785,0.02835839,0.026902330000000002,0.03069684,0.026384409999999997,0.02520309,0.02483302,0.03428314,0.028092000000000002,0.0238518,0.0325383,0.0261878,0.024190200000000002,0.02860741,0.024673120000000003,0.02672286,0.028667869999999998,0.02611166,0.02886511,0.02989069,0.03144844,0.024759820000000002,0.0287652,0.026658780000000003,0.02855002,0.027087189999999997,0.02702059,0.023789519999999998,0.02676783,0.02695339,0.022739790000000003,0.027031819999999998,0.05026026,0.04174605,0.02828208,0.03376244,0.13815838,0.02902217,0.029874610000000003,0.02548786,0.027706849999999998,0.0258263,0.02417614,0.03602063,0.05531867,0.07701665,0.10162133000000001,0.09926169,0.10858466,0.11966018,0.07919816,0.08259040000000001,0.04889185,0.035533869999999995,0.0280679,0.08196927000000001,0.02917735,0.19547749,0.02656839,0.13012319,0.02614611,0.04141103,0.052605849999999996,0.23422497,0.027109559999999998,0.10101409,0.45055525,0.0466342,0.026914340000000002,0.02964522,0.02891483,0.02673753,0.55938488,0.02845514,0.03356195,0.0291389,0.029161470000000002,0.02708324,0.39629762,0.02819749,0.0689264,0.07788186,0.03049795,0.026740979999999998,0.029177179999999997,0.024462860000000003,0.03082623,0.030671010000000002,0.03028261,0.050786939999999996,0.03711329,0.03381485,0.03023973,0.03644417,0.0325557,0.03310063,0.034558900000000004,0.03711632,0.028410389999999997,0.03080267,0.031274869999999996,0.05237851,0.02804581,0.07962881999999999,0.14276363,0.7372404899999999,0.02636581,0.03072923,0.03006259,0.03471991,0.030739899999999997,0.8472035,0.030039479999999997,0.029297260000000002,0.061730669999999994,0.06484946,0.02842539,0.0276889,0.03288936,1.0,0.06473515,0.026181390000000002,0.027860779999999998,0.03271611,0.02567345,0.03186105 | CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162724 | 383.17 | [M+H]+ | null | null | train | false |
MassSpecGymID0000354 | 50.8377,55.9765,59.5508,67.0542,79.0542,81.0699,83.0103,83.0491,83.1251,91.0542,93.0699,95.0491,97.0648,102.2863,105.0699,107.0855,109.0648,111.0441,117.0699,119.0855,121.0648,123.0804,129.0675,129.5635,131.0855,135.0804,143.0855,147.0804,156.0934,157.0988,158.0726,159.0804,159.1168,163.0754,172.0883,176.5998,184.0883,362.9449,397.5394,405.152 | 0.07546849,0.07117275,0.06743668,0.11763802,0.16655716,0.12410709,0.18353795,0.10351697,0.07465231,0.16395768,0.18093111,0.38641765,0.08410577,0.08789401,1.0,0.20380237,0.10995775,0.10920372,0.10624969999999999,0.45727755999999997,0.1587369,0.12817306,0.14265798,0.10929064000000001,0.16676171,0.44756768999999996,0.13511452000000002,0.13842802,0.1121421,0.08894809000000001,0.0794411,0.10352632,0.09545572999999999,0.09301445,0.12819353,0.09082569,0.08582494,0.09105197000000001,0.08968025,0.7939806699999999 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H26NaO8 | 382.162182 | 405.1514 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000355 | 345.1309,405.152 | 0.07167501999999999,1.0 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H26NaO8 | 382.162182 | 405.1514 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000356 | 345.1309,405.152 | 0.053383690000000004,1.0 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H26NaO8 | 382.162182 | 405.1514 | [M+Na]+ | Orbitrap | 30 | train | false |
MassSpecGymID0000358 | 60.8855,66.3954,67.0542,79.0542,81.0699,91.0542,93.0699,95.0491,97.0648,105.0699,107.0491,109.0648,119.0855,121.0648,123.0441,123.0804,125.0597,128.0621,131.0855,133.0648,133.1012,135.0804,141.0699,142.0777,143.0855,145.0648,145.1012,147.0804,156.0934,157.1012,158.0726,159.0804,159.1168,169.1012,171.1168,173.0961,175.1118,184.0883,185.0961,187.1118,197.0961,199.1118,216.4486,240.8241 | 0.048094479999999995,0.05157375,0.0905594,0.12229177999999999,0.07675868000000001,0.07360776000000001,0.24624342,0.22556494000000002,0.26416056,0.34464371,0.09810999000000001,0.25881916,0.14658965000000002,1.0,0.08585438,0.08557598000000001,0.09945229,0.14130618,0.23557956000000002,0.10469378000000001,0.07155472,0.061641589999999996,0.06444109,0.10968428,0.34707171000000003,0.08984404,0.33929648,0.08103690000000001,0.11014425,0.28077397000000004,0.12010484999999999,0.22944251999999998,0.13803567,0.11927961,0.07968327,0.27723758,0.12200085,0.10702954999999999,0.08323736,0.12664138,0.09812732,0.07720705,0.06628983,0.07133727000000001 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000359 | 50.0091,50.2367,53.7868,57.4392,59.5561,69.0342,72.115,77.683,79.0542,91.0542,93.0699,95.0491,97.0648,105.0699,106.3345,107.0491,109.0648,115.5105,119.0855,121.0648,123.0441,125.0597,133.0648,137.443,143.0855,145.1012,147.0804,149.0597,156.0934,157.1012,159.0804,159.1168,161.0961,162.2567,163.0754,169.1012,171.0804,171.1168,173.0961,173.5608,175.1118,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,209.0961,215.1067,217.1223,227.1067,245.1172,263.1278,301.3207,338.4549 | 0.042819159999999995,0.04454574,0.047545000000000004,0.048873379999999994,0.047265350000000005,0.06838976,0.04877937,0.04893998,0.11465539,0.06400238,0.19027370999999998,0.13623002,0.27479353,0.07070334,0.05677491,0.12311968000000001,0.12400385,0.05473116,0.10214226,1.0,0.05787824,0.32350639999999997,0.061133940000000005,0.06766357,0.25724329,0.25057634,0.12899214,0.07114387,0.07838007,0.24189582999999998,0.13543953,0.25269164,0.09425931,0.05143884,0.07739907,0.24957065,0.13158799,0.11505993,0.44971269999999997,0.05679346,0.12734542,0.07811623,0.26943524,0.49578877,0.08536679,0.07119739,0.45979571999999996,0.44593233,0.12595726000000002,0.08961938,0.47639787,0.22829567999999997,0.24331175000000002,0.38224857,0.23138071,0.05608984,0.06942331 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000360 | 66.1815,69.0335,70.2179,84.0733,93.0699,95.0491,97.0648,105.0699,107.0491,109.0648,117.0699,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,139.0754,143.0855,145.1012,147.0804,157.1012,159.0804,159.1168,161.0961,163.0754,169.1012,171.0804,171.1168,173.0961,175.0754,175.1118,177.0891,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,209.0961,215.1067,215.7418,217.1223,227.1067,233.1172,245.1172,263.1278,323.1489,324.1779 | 0.04011514,0.04910763,0.04400366,0.040807779999999995,0.21424326000000002,0.17975031000000002,0.19677487,0.09788183,0.10100387,0.09920923,0.048079489999999996,0.05969297,1.0,0.04696428,0.20070993,0.08335502,0.06600142,0.06410465,0.19453825,0.18834482000000002,0.07249837,0.20467113,0.09934533,0.11577482,0.17628091999999998,0.05524464,0.10756573,0.04776277,0.17933158,0.35074747,0.05160840999999999,0.07707079,0.04631532,0.0843062,0.29536522000000004,0.3037921,0.11007066,0.19068994,0.44065274000000004,0.4887597,0.23708946,0.09770393999999999,0.51499841,0.04964441,0.26489345,0.39914494,0.11207744,0.45490810000000004,0.38612143000000004,0.07082732,0.04957357 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000361 | 75.9574,83.6886,87.9703,95.0491,97.0648,105.0699,107.0491,109.0648,115.2079,121.0648,125.0597,131.0855,137.0597,145.1012,157.1012,159.0804,159.1168,163.0754,171.1168,173.0961,175.1118,179.1067,181.1012,185.0961,187.1118,189.1274,191.1067,197.0961,199.1118,203.1067,205.1223,209.0961,215.1067,217.1223,227.1067,233.1172,235.1329,245.1172,245.1383,263.1278,275.1278,280.265,281.1384,287.1278,305.1384,306.1417,323.1489,365.1595,383.17 | 0.03460655,0.0392085,0.036377480000000004,0.055570919999999996,0.07948641000000001,0.04676912,0.04827225,0.09555812,0.049030170000000005,0.82200323,0.27744371,0.05856,0.0658189,0.06933647,0.09896531,0.08523417999999999,0.055050220000000004,0.055582820000000005,0.1742213,0.37111811000000006,0.09401491000000001,0.04095249,0.060105149999999996,0.27002641,0.37405468,0.0574262,0.08820667,0.3536277,0.4788483,0.17727376,0.04112376,0.07553218,0.72886983,0.3544124,0.65533183,0.26993072,0.06646034,1.0,0.071624,0.46238651,0.06166212,0.049602820000000006,0.07175282,0.06334129,0.42552979999999996,0.04708391,0.33689867999999995,0.5077790600000001,0.27335728 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000362 | 109.0648,121.0648,125.0597,157.1012,171.1168,173.0961,175.1118,185.0961,187.1118,197.0961,199.1118,203.1067,209.0961,215.1067,217.1223,227.1067,233.1172,245.1172,263.1278,275.1278,281.1384,287.1278,305.1384,306.1401,323.1489,341.1551,365.1595,383.17 | 0.046423259999999994,0.40385831000000005,0.11208569,0.040357370000000004,0.03956581,0.043814399999999996,0.048187480000000005,0.05553327,0.10673777,0.10584146,0.19050266000000002,0.13751258,0.03232789,0.40792427000000003,0.20507531,0.29916497,0.19499642,0.69223826,0.39574028,0.12622258,0.03894445,0.055993310000000004,0.39262742,0.04867432,0.54899621,0.08012956,1.0,0.8992742300000001 | CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162224 | 383.1695 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000363 | 96.143547,96.378365,99.39492,99.42205,99.865303,106.20443,107.500488,107.548904,112.957794,113.633751,117.423889,120.161484,120.629372,121.250404,122.053604,122.835533,125.404968,125.487267,128.994934,130.926376,134.866058,138.249573,139.145859,141.050873,141.057785,147.428436,147.864334,148.912216,153.180878,156.198502,157.899643,159.764359,165.753937,169.100632,171.116074,171.252182,172.083221,173.095352,178.043549,180.455505,180.564163,181.053436,187.59996,187.741684,187.758606,187.765579,187.776657,187.785263,187.790924,187.799057,187.810257,187.821442,187.825836,187.836899,187.84314,190.119049,191.10582,191.509811,197.095184,198.822189,199.111069,199.954849,202.7659,208.920822,215.105789,216.976639,217.121475,227.105713,233.116577,233.270798,235.58873,235.917007,241.569489,245.116257,245.225479,251.286591,257.73056,257.945618,262.61441,263.126709,272.367249,273.547455,275.126587,276.792999,276.901398,276.979858,277.159058,277.16684,277.197906,277.213898,277.422363,277.430389,277.52951,277.585052,277.594025,277.605591,277.621948,277.73584,277.916534,279.424805,279.888885,281.112518,281.137482,282.188232,283.796906,287.126434,305.137115,310.597412,312.515686,314.533936,316.469147,319.925079,323.147614,323.371521,327.264252,341.157959,347.147369,348.738617,352.053436,352.985718,365.15799,365.187683,365.281128,367.182648,371.20578,379.20929,385.843414 | 0.025864879739644107,0.02560785453511176,0.028358385553026333,0.0269023277667307,0.030696836715647054,0.026384411146852988,0.02520308583233621,0.024833023962985413,0.0342831429894181,0.02809200359697687,0.02385180419000348,0.0325383032902281,0.026187797794332193,0.024190199345866102,0.028607405868693904,0.024673122777940305,0.02672286309258428,0.028667869855666852,0.02611165553660896,0.02886511293955919,0.029890685056897154,0.031448441084888465,0.024759815150240522,0.028765204587289747,0.026658781389264627,0.02855001978398818,0.027087185926764675,0.027020585065213504,0.023789521918669964,0.02676783104842647,0.02695338759971419,0.022739785944959758,0.02703182410606612,0.050260255993349684,0.041746047812099375,0.028282079908058,0.03376244195917641,0.13815838069946315,0.02902216819188258,0.029874613756809894,0.025487864137071378,0.027706848190810405,0.025826297152846445,0.02417613811231884,0.0360206264610711,0.055318674751001044,0.07701664915880144,0.10162132680093108,0.09926169262938882,0.1085846615449126,0.11966018155658793,0.07919815872641789,0.08259039679579856,0.04889184949025143,0.035533872273060894,0.028067898935508723,0.08196926901178138,0.029177348369976736,0.19547748563418482,0.026568388443268337,0.1301231918019798,0.026146108987914765,0.04141102653302441,0.052605850266336344,0.23422496701349813,0.02710956214358252,0.10101409205314521,0.45055524772321914,0.046634197664911746,0.02691434099624372,0.02964522093521856,0.02891483029728666,0.026737530395057798,0.5593848809782033,0.028455135473132817,0.03356194819837543,0.02913889844803621,0.029161473584557965,0.02708323670343872,0.3962976213015704,0.02819748526971799,0.06892640388011807,0.07788186321194596,0.030497948199617354,0.026740975259181295,0.02917718498273164,0.02446286496123629,0.030826228862641462,0.030671013229670287,0.030282609474048802,0.050786935243413565,0.037113294256602786,0.03381484899990497,0.030239732114642346,0.03644416793936674,0.032555698058033364,0.03310062679445866,0.03455889589445183,0.03711631536900135,0.02841038769440439,0.03080266649787001,0.031274874100668495,0.052378512508721935,0.028045813883140477,0.07962882190250603,0.14276363453687585,0.7372404854936175,0.02636580641348526,0.030729225637997827,0.03006259000647717,0.03471990750762566,0.030739901202325674,0.847203502319768,0.030039484520854042,0.02929726297061044,0.06173067413210288,0.06484946293247486,0.028425391236346218,0.027688901738912117,0.03288935560444245,1.0,0.0647351453147581,0.02618139109029602,0.02786077821597602,0.03271610592973456,0.025673446755839796,0.03186105128928368 | CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C | TVZHDVCTOCZDNE | C19H26O8 | C19H27O8 | 382.162724 | 383.17 | [M+H]+ | Orbitrap | null | train | false |
MassSpecGymID0000364 | 71.0128,126.0311,141.0546 | 0.04004004004004004,1.0,0.8638638638638638 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000365 | 126.0311,141.0546 | 0.16416416416416416,1.0 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000366 | 126.0311,141.0546 | 0.2782782782782783,1.0 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000367 | 126.0311,141.0546 | 0.16616616616616617,1.0 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000368 | 126.0311,141.0546 | 0.16316316316316315,1.0 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000369 | 71.0128,126.0311,141.0546 | 0.04101887,1.0,0.86420546 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000370 | 126.0311,141.0546 | 0.27913539,1.0 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000371 | 126.0311,141.0546 | 0.16451089,1.0 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000372 | 126.0311,141.0546 | 0.16787727,1.0 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000373 | 126.0311,141.0546 | 0.16554957,1.0 | C1=CC(=C(C=C1O)CO)O | PUZSUVGRVHEUQO | C7H8O3 | C7H9O3 | 140.046824 | 141.0541 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000374 | 57.0705,67.0542,69.0699,70.0651,74.06,81.0699,83.0855,85.1012,93.0699,95.0855,97.1012,107.0855,109.1012,111.1168,113.0233,121.1012,123.1168,133.1012,135.1168,137.1325,141.0182,147.1168,149.1325,159.0288,208.206,220.206,238.2166,318.3129,336.3234,354.334 | 0.05305305305305305,0.06106106106106106,0.27127127127127126,0.13913913913913914,0.36936936936936937,0.21121121121121122,0.1001001001001001,0.08108108108108109,0.07207207207207207,0.25825825825825827,0.08508508508508508,0.08708708708708708,0.1841841841841842,0.05905905905905906,0.03403403403403404,0.08008008008008008,0.0920920920920921,0.03403403403403404,0.07807807807807808,0.037037037037037035,0.04704704704704705,0.04104104104104104,0.06306306306306306,0.23123123123123124,0.03903903903903904,0.04504504504504504,0.05405405405405406,0.7097097097097097,1.0,0.17317317317317318 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O | UXDPXZQHTDAXOZ | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 35 | val | true |
MassSpecGymID0000375 | 56.0502,57.0341,57.0705,58.0658,67.0542,69.0699,70.0651,72.0808,74.06,79.0542,81.0699,82.0651,83.0855,84.0808,85.0284,85.0648,85.1012,91.0542,93.0699,94.0651,95.0855,96.0808,97.1012,98.0964,99.0077,105.0699,107.0855,109.1012,110.0964,113.0233,119.0855,121.1012,123.1168,133.1012,135.1168,137.1325,138.1277,141.0182,147.1168,149.1325,159.0288,194.1903,208.206,220.206,238.2166,318.3129,336.3234 | 0.07107107107107107,0.05905905905905906,0.15815815815815815,0.09309309309309309,0.47147147147147145,1.0,0.6976976976976977,0.03403403403403404,0.6356356356356356,0.24024024024024024,0.913913913913914,0.1111111111111111,0.24424424424424424,0.09309309309309309,0.15315315315315314,0.04604604604604605,0.16116116116116116,0.08408408408408409,0.36536536536536535,0.06406406406406406,0.8448448448448449,0.13113113113113112,0.11511511511511512,0.04104104104104104,0.042042042042042045,0.11311311311311312,0.2832832832832833,0.4264264264264264,0.06406406406406406,0.3963963963963964,0.07207207207207207,0.15415415415415415,0.11511511511511512,0.06006006006006006,0.10510510510510511,0.031031031031031032,0.03303303303303303,0.1021021021021021,0.056056056056056056,0.04704704704704705,0.4134134134134134,0.05105105105105105,0.06706706706706707,0.057057057057057055,0.05305305305305305,0.2702702702702703,0.2862862862862863 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O | UXDPXZQHTDAXOZ | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 50 | val | true |
MassSpecGymID0000376 | 199.0213,296.2193,318.3156,336.3237,376.3159,394.3289,462.3551,534.334,552.348 | 0.30430430430430433,0.06706706706706707,0.07407407407407407,0.06006006006006006,1.0,0.7997997997997998,0.03303303303303303,0.042042042042042045,0.3633633633633634 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O | UXDPXZQHTDAXOZ | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 35 | val | false |
MassSpecGymID0000377 | 199.0213,296.2193,376.3159,394.3289,534.3375,552.348,570.3586,728.3828 | 0.16416416416416416,0.03403403403403404,1.0,0.5555555555555556,0.035035035035035036,0.8188188188188188,0.04004004004004004,0.27627627627627627 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O | UXDPXZQHTDAXOZ | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 30 | val | false |
MassSpecGymID0000378 | 69.0699,70.0651,74.06,81.0699,83.0855,85.1012,95.0855,97.1012,107.0855,109.1012,111.1168,121.1012,123.1168,135.1168,149.1325,159.0288,238.2166,318.3129,336.3234,354.334,494.3449,512.3555,688.3903 | 0.12612612612612611,0.05105105105105105,0.2872872872872873,0.1061061061061061,0.05905905905905906,0.043043043043043044,0.13713713713713713,0.056056056056056056,0.03903903903903904,0.0990990990990991,0.04804804804804805,0.043043043043043044,0.062062062062062065,0.05005005005005005,0.04904904904904905,0.15015015015015015,0.03403403403403404,0.5635635635635635,1.0,0.29429429429429427,0.036036036036036036,0.0980980980980981,0.04904904904904905 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O | UXDPXZQHTDAXOZ | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 30 | val | true |
MassSpecGymID0000379 | 376.3159,552.348,728.3828 | 0.043043043043043044,0.12912912912912913,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O | UXDPXZQHTDAXOZ | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 20 | val | false |
MassSpecGymID0000380 | 74.06,318.3129,336.3234,354.334,512.3555,530.3661,670.3797,688.3903,706.4008 | 0.035035035035035036,0.04104104104104104,0.12812812812812813,0.10510510510510511,0.08708708708708708,0.10510510510510511,0.05905905905905906,0.26126126126126126,1.0 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O | UXDPXZQHTDAXOZ | C34H59NO14 | C34H60NO14 | 705.393024 | 706.4003 | [M+H]+ | Orbitrap | 20 | val | true |
MassSpecGymID0000381 | 199.0213,296.2193,318.3156,336.3237,376.3159,394.3289,462.3551,534.334,552.348 | 0.30574233,0.06885837,0.07590051,0.061437540000000006,1.0,0.80006062,0.034534289999999995,0.04399707,0.36432118 | CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O | UXDPXZQHTDAXOZ | C34H59NO14 | C34H59NNaO14 | 705.392982 | 728.3822 | [M+Na]+ | Orbitrap | 35 | val | false |