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values | instrument_type
stringclasses 2
values | collision_energy
float64 0
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values | simulation_challenge
bool 2
classes |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
MassSpecGymID0000001 | 91.0542,125.0233,154.0499,155.0577,185.0961,200.107,229.0859,246.1125 | 0.24524524524524524,1.0,0.08008008008008008,0.35535535535535534,0.34934934934934936,0.04504504504504504,0.14214214214214213,0.7347347347347347 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000002 | 91.0542,125.0233,155.0577,185.0961,229.0859,246.1125 | 0.0990990990990991,0.28128128128128127,0.04004004004004004,0.06506506506506507,0.07407407407407407,1.0 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000003 | 69.0343,91.0542,125.0233,127.039,153.0699,154.0499,155.0577,170.0726,185.0961,200.107,229.0859,246.1125 | 0.03403403403403404,0.31431431431431434,1.0,0.03803803803803804,0.04104104104104104,0.08608608608608609,0.7087087087087087,0.05905905905905906,0.3123123123123123,0.07207207207207207,0.08008008008008008,0.12612612612612611 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000004 | 69.0343,91.0542,110.06,111.0441,112.0393,120.0808,125.0233,126.055,127.039,131.0491,140.0342,141.0699,153.0699,154.0499,155.0577,168.0808,169.0648,170.0726,185.0961,200.107 | 0.17917917917917917,0.47347347347347346,0.03803803803803804,0.05005005005005005,0.037037037037037035,0.07707707707707707,0.8708708708708709,0.03303303303303303,0.0940940940940941,0.04004004004004004,0.18618618618618618,0.035035035035035036,0.11011011011011011,0.04804804804804805,1.0,0.04504504504504504,0.031031031031031032,0.12312312312312312,0.09509509509509509,0.05405405405405406 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000005 | 91.0542,125.0233,185.0961,229.0859,246.1125,288.123 | 0.07807807807807808,0.1841841841841842,0.035035035035035036,0.06506506506506507,1.0,0.06306306306306306 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000006 | 69.0343,91.0542,110.06,111.0441,112.0393,120.0808,125.0233,126.055,127.039,131.0491,140.0342,141.0699,153.0699,154.0499,155.0577,168.0808,169.0648,170.0726,185.0961,200.107 | 0.18066558,0.47400827,0.03917105,0.05169455,0.03831296,0.07837253,0.87145695,0.03486654,0.09549556000000001,0.04186115,0.18763684000000003,0.03631806,0.11185107999999999,0.04993832,1.0,0.04605732,0.03243932,0.12461511,0.09624268000000001,0.05578042 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000007 | 69.0343,91.0542,125.0233,127.039,153.0699,154.0499,155.0577,170.0726,185.0961,200.107,229.0859,246.1125 | 0.03522223,0.31585743,1.0,0.03927062,0.04207912999999999,0.0878418,0.70931231,0.060681979999999996,0.31393472,0.07337139,0.08194442,0.12723594 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000008 | 91.0542,125.0233,154.0499,155.0577,185.0961,200.107,229.0859,246.1125 | 0.2467403,1.0,0.08175045,0.35611446999999996,0.35053959,0.046268830000000004,0.14380018,0.73524418 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000009 | 91.0542,125.0233,155.0577,185.0961,229.0859,246.1125 | 0.10031625,0.28220217000000003,0.04129964,0.06665896,0.07542308,1.0 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000010 | 91.0542,125.0233,185.0961,229.0859,246.1125,288.123 | 0.07992674,0.18591118,0.03666971,0.06668004,1.0,0.06455888 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.115224 | 288.1225 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000011 | 112.041054,120.081718,125.023605,126.056831,127.040054,140.034271,141.071884,142.081238,152.063065,153.015808,153.07019,154.051117,155.058426,156.060898,167.077972,168.078629,170.073517,185.0979,189.059235,200.109955,213.061157,217.05011,229.086685,245.046387,246.113068,287.053741 | 0.17445255474452553,0.12335766423357664,0.5218978102189781,0.08248175182481751,0.09927007299270073,0.28686131386861313,0.07591240875912408,0.07883211678832117,0.13284671532846715,0.09124087591240876,0.20583941605839415,0.22116788321167882,1.0,0.12262773722627737,0.10145985401459855,0.08832116788321168,0.19416058394160585,0.35766423357664234,0.11021897810218978,0.13065693430656936,0.08321167883211679,0.20875912408759123,0.07445255474452554,0.08686131386861314,0.07737226277372262,0.0854014598540146 | CC(=O)N[C@@H](CC1=CC=CC=C1)C2=CC(=CC(=O)O2)OC | VFMQMACUYWGDOJ | C16H17NO4 | C16H18NO4 | 287.116724 | 288.124 | [M+H]+ | QTOF | null | train | false |
MassSpecGymID0000012 | 55.0185,67.0542,68.9971,69.0699,71.0491,79.0542,81.0699,83.0491,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0855,115.0542,117.0699,119.0855,123.0441,125.0961,129.0699,131.0855,133.0648,141.0699,145.0648,147.0441,147.0804,149.0597,157.0648,159.0804,160.0519,161.0597,163.039,163.0754,165.0182,169.0648,173.0597,175.039,175.0754,177.0546,177.091,185.0597,187.0754,189.0546,197.0597,199.0754,201.091,203.0703,205.0495,205.0859,211.0754,213.0546,213.091,214.0624,215.0703,215.1067,217.0859,223.0754,225.091,226.0624,227.0703,228.0781,229.0859,231.0652,241.0859,241.1223,243.1016,250.0988,255.138,265.1223,283.1329 | 0.11411411411411411,0.07607607607607608,0.04004004004004004,0.8388388388388388,0.03203203203203203,0.062062062062062065,0.055055055055055056,0.04004004004004004,0.12212212212212212,0.0940940940940941,0.05105105105105105,0.03203203203203203,0.056056056056056056,0.23723723723723725,0.07907907907907907,0.04704704704704705,0.05305305305305305,0.08108108108108109,0.05905905905905906,0.1031031031031031,0.04504504504504504,0.1111111111111111,0.13313313313313313,0.04004004004004004,0.2072072072072072,0.03903903903903904,0.07007007007007007,0.06406406406406406,0.06806806806806807,0.45345345345345345,0.07807807807807808,0.06806806806806807,0.31431431431431434,0.06006006006006006,0.056056056056056056,0.13013013013013014,0.11911911911911911,0.0980980980980981,0.21421421421421422,0.3563563563563564,0.12812812812812813,0.10810810810810811,1.0,0.8958958958958959,0.48148148148148145,0.06306306306306306,0.1061061061061061,0.07707707707707707,0.8028028028028028,0.07507507507507508,0.12212212212212212,0.042042042042042045,0.15915915915915915,0.12312312312312312,0.037037037037037035,0.11211211211211211,0.043043043043043044,0.04104104104104104,0.05405405405405406,0.07307307307307308,0.03303303303303303,0.12112112112112113,0.036036036036036036,0.09109109109109109,0.055055055055055056,0.0890890890890891,0.036036036036036036,0.04104104104104104,0.04604604604604605,0.03903903903903904,0.08608608608608609,0.044044044044044044 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000013 | 85.0648,97.0648,165.0182,187.0754,217.0859,231.0652,249.0757,255.138,257.1536,265.1223,267.0851,283.1329,301.1434,319.154 | 0.12212212212212212,0.13513513513513514,0.03403403403403404,0.09509509509509509,0.06106106106106106,0.11511511511511512,0.044044044044044044,0.043043043043043044,0.05105105105105105,0.08508508508508508,0.12512512512512514,0.6416416416416416,0.8598598598598599,1.0 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000014 | 69.0699,85.0648,97.0648,125.0961,165.0182,185.0597,187.0754,189.0546,203.0703,205.0859,215.0703,217.0859,229.0859,231.0652,241.0859,249.0757,255.138,257.1536,265.1223,267.0851,283.1329,301.1434,319.154 | 0.0990990990990991,0.17917917917917917,0.33733733733733734,0.04704704704704705,0.056056056056056056,0.03903903903903904,0.25925925925925924,0.05305305305305305,0.09509509509509509,0.06406406406406406,0.06406406406406406,0.11011011011011011,0.05805805805805806,0.2682682682682683,0.03903903903903904,0.07007007007007007,0.0980980980980981,0.05905905905905906,0.16016016016016016,0.15815815815815815,1.0,0.9279279279279279,0.5585585585585585 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000015 | 69.0699,81.0699,85.0648,95.0855,97.0648,107.0855,119.0855,123.0441,125.0961,131.0855,157.0648,161.0597,163.0754,165.0182,173.0597,175.039,175.0754,177.0546,177.091,185.0597,187.0754,189.0546,199.0754,201.091,203.0703,205.0495,205.0859,213.0546,213.091,215.0703,215.1067,217.0859,221.0808,225.091,227.0703,229.0859,231.0652,239.1067,241.0859,241.1223,243.1016,249.0757,255.138,265.1223,283.1329,301.1434 | 0.5605605605605606,0.03203203203203203,0.1891891891891892,0.036036036036036036,0.5355355355355356,0.04004004004004004,0.03303303303303303,0.04604604604604605,0.07707707707707707,0.03303303303303303,0.05405405405405406,0.09109109109109109,0.03403403403403404,0.08008008008008008,0.03803803803803804,0.04604604604604605,0.0940940940940941,0.0920920920920921,0.04104104104104104,0.5215215215215215,1.0,0.31431431431431434,0.07207207207207207,0.05005005005005005,0.6386386386386387,0.06306306306306306,0.1891891891891892,0.13313313313313313,0.0890890890890891,0.15115115115115116,0.043043043043043044,0.08808808808808809,0.05905905905905906,0.06106106106106106,0.12112112112112113,0.13413413413413414,0.2982982982982983,0.037037037037037035,0.15415415415415415,0.06606606606606606,0.04704704704704705,0.036036036036036036,0.13213213213213212,0.21421421421421422,0.46646646646646645,0.15315315315315314 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000016 | 69.0699,85.0648,95.0855,97.0648,107.0855,119.0855,123.0441,125.0961,157.0648,161.0597,163.0754,165.0182,175.0754,177.0546,185.0597,187.0754,189.0546,199.0754,201.091,203.0703,205.0495,205.0859,213.0546,213.091,215.0703,215.1034,217.0859,221.0808,225.091,227.0703,229.0859,231.0652,231.0978,239.1067,241.0859,241.1223,243.1016,249.0757,255.138,257.1536,259.0965,265.1223,267.0852,283.1329,301.1434,319.154 | 0.5195195195195195,0.24924924924924924,0.03803803803803804,0.7577577577577578,0.03303303303303303,0.03303303303303303,0.04104104104104104,0.09009009009009009,0.031031031031031032,0.06906906906906907,0.03403403403403404,0.08608608608608609,0.04904904904904905,0.08408408408408409,0.37737737737737737,1.0,0.27127127127127126,0.062062062062062065,0.05005005005005005,0.5095095095095095,0.05305305305305305,0.20520520520520522,0.11811811811811812,0.07407407407407407,0.17917917917917917,0.04004004004004004,0.13113113113113112,0.07907907907907907,0.06106106106106106,0.1111111111111111,0.17117117117117117,0.5025025025025025,0.04104104104104104,0.043043043043043044,0.15215215215215216,0.06106106106106106,0.04704704704704705,0.06306306306306306,0.17317317317317318,0.031031031031031032,0.03303303303303303,0.3153153153153153,0.037037037037037035,0.980980980980981,0.4144144144144144,0.04104104104104104 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000017 | 187.0757,231.0654,283.1325,301.1433 | 0.6156156156156156,0.9059059059059059,1.0,0.9279279279279279 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 19.14924 | train | true |
MassSpecGymID0000018 | 69.0698,97.0648,185.0599,187.0753,189.055,203.0704,205.0853,231.0653,283.1333,301.1428 | 0.46346346346346345,0.2882882882882883,0.4964964964964965,1.0,0.3833833833833834,0.6916916916916916,0.3163163163163163,0.5655655655655656,0.4014014014014014,0.21921921921921922 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 25.53232 | train | true |
MassSpecGymID0000019 | 69.0698,157.065,161.06,175.0751,185.0599,187.075,189.0546,203.0702 | 0.5485485485485485,0.5615615615615616,0.26926926926926925,0.46046046046046046,1.0,0.5795795795795796,0.5315315315315315,0.8918918918918919 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 41.49002 | train | true |
MassSpecGymID0000020 | 283.133,301.1433,319.1541 | 0.05305305305305305,0.13713713713713713,1.0 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 9.57462 | train | true |
MassSpecGymID0000021 | 187.0748,231.0651,283.1329,301.1436,319.1538 | 0.16316316316316315,0.3863863863863864,0.6106106106106106,0.9769769769769769,1.0 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 15.9577 | train | true |
MassSpecGymID0000022 | 69.0697,97.0648,185.06,187.0754,189.0546,203.0701,205.0858,231.0652,283.133,301.1434 | 0.3713713713713714,0.4724724724724725,0.3923923923923924,0.984984984984985,0.3763763763763764,0.6156156156156156,0.33933933933933935,0.7057057057057057,1.0,0.5355355355355356 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 22.34078 | train | true |
MassSpecGymID0000023 | 69.0698,157.0649,161.06,175.0756,185.0598,187.0753,189.0555,203.0702 | 0.4724724724724725,0.34034034034034033,0.26926926926926925,0.39039039039039036,1.0,0.6676676676676677,0.32432432432432434,0.954954954954955 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 38.29848 | train | true |
MassSpecGymID0000026 | 69.0698,185.06,187.076,189.0545,203.0703,205.0864,231.0649 | 0.4184184184184184,0.6126126126126126,1.0,0.3053053053053053,0.972972972972973,0.3133133133133133,0.5245245245245245 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 28.72386 | train | true |
MassSpecGymID0000027 | 231.065,283.1331,301.144,319.154 | 0.055055055055055056,0.17717717717717718,0.43743743743743746,1.0 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 12.76616 | train | true |
MassSpecGymID0000032 | 69.0698,157.065,161.06,175.0751,185.0599,187.075,189.0546,203.0702 | 0.54934015,0.5616441799999999,0.26991962999999997,0.46120261999999995,1.0,0.58047232,0.53249653,0.89286069 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 41.49002 | train | true |
MassSpecGymID0000033 | 69.0698,157.0649,161.06,175.0756,185.0598,187.0753,189.0555,203.0702 | 0.47271821,0.34055906,0.26957144,0.3907642,1.0,0.6685668300000001,0.32467184000000004,0.95540587 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 38.29848 | train | true |
MassSpecGymID0000035 | 69.0698,185.06,187.076,189.0545,203.0703,205.0864,231.0649 | 0.41908151,0.6129434,1.0,0.30614923,0.97306794,0.31364395,0.52503058 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 28.72386 | train | true |
MassSpecGymID0000036 | 69.0698,97.0648,185.0599,187.0753,189.055,203.0704,205.0853,231.0653,283.1333,301.1428 | 0.46394441000000003,0.28908572,0.4972321,1.0,0.38431618,0.69223821,0.31688130000000003,0.56644426,0.40219101,0.21950935000000002 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 25.53232 | train | true |
MassSpecGymID0000037 | 69.0697,97.0648,185.06,187.0754,189.0546,203.0701,205.0858,231.0652,283.133,301.1434 | 0.37146608999999997,0.47342809,0.3932875,0.98513054,0.37678305,0.61648386,0.33986045,0.70646017,1.0,0.53589268 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 22.34078 | train | true |
MassSpecGymID0000038 | 187.0757,231.0654,283.1325,301.1433 | 0.6156385600000001,0.9062014,1.0,0.92876436 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 19.14924 | train | true |
MassSpecGymID0000039 | 187.0748,231.0651,283.1329,301.1436,319.1538 | 0.16387058,0.38680965,0.6110757499999999,0.97719255,1.0 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 15.9577 | train | true |
MassSpecGymID0000040 | 231.065,283.1331,301.144,319.154 | 0.05540287,0.17768375,0.43770906,1.0 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 12.76616 | train | true |
MassSpecGymID0000041 | 283.133,301.1433,319.1541 | 0.05359039,0.13734736,1.0 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | 9.57462 | train | true |
MassSpecGymID0000043 | 77.977242,78.066887,79.629524,80.878296,83.81282,84.176117,87.115059,87.139191,90.860634,91.615303,92.04557,94.794182,94.795456,94.804512,94.869064,95.08493,95.589607,96.047424,96.048317,97.064262,97.956848,98.457893,100.837921,100.852547,100.953194,100.993431,101.396004,107.476738,109.100502,112.829155,113.799873,114.651192,118.774437,119.736916,124.781464,125.095726,128.306595,129.666763,133.100632,134.328705,135.006607,135.786789,136.811813,137.131912,138.009506,139.038696,143.9151,145.375198,149.059143,151.038391,151.111115,154.96582,161.059067,161.96492,163.074539,165.018112,165.71257,167.033463,169.048523,170.931366,173.058914,175.0746,177.053635,180.894257,181.012207,182.360245,182.909668,185.058945,187.074661,187.753632,187.75975,187.76564,187.770264,187.777649,187.783859,187.788971,187.792999,187.8013,187.810287,187.816803,187.826965,187.830582,187.839905,187.86113,189.053833,189.090195,193.04892,193.951172,198.134476,200.052063,201.090363,203.069489,205.048691,205.085175,207.869095,208.922073,213.053665,213.090378,215.069489,215.105927,217.049561,217.085159,219.064377,221.080139,227.069382,229.08519,229.121414,231.046265,231.064407,231.10054,233.079819,234.745117,237.812347,239.105804,241.084885,241.121262,243.100784,243.124527,245.080032,245.116272,247.095734,249.074905,249.08194,252.725906,253.121094,255.10054,255.137054,257.116455,257.15271,257.926666,259.09549,261.111084,265.121368,267.072388,267.085388,269.089325,272.850861,273.147675,273.546967,275.163208,275.460999,275.737579,275.87085,275.990662,276.007507,276.225342,276.306061,276.346741,276.374268,276.498474,276.717529,276.867218,276.958038,277.106323,277.421082,277.512665,277.699799,277.72171,283.08255,283.108002,283.110291,283.114777,283.131805,283.142395,283.147461,283.152863,283.159058,283.177582,283.183594,283.219666,283.796539,283.835876,288.776794,301.001465,301.014862,301.044495,301.057861,301.061523,301.068146,301.07666,301.088348,301.096375,301.103973,301.116882,301.12619,301.142151,301.161713,301.16568,301.172638,301.177368,301.184082,301.199371,301.205048,301.211121,301.219543,301.226929,301.239502,301.254395,301.285156,301.729401,301.804108,302.148315,302.154999,305.287354,307.030975,308.944061,319.150909 | 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| CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | null | null | train | false |
MassSpecGymID0000044 | 55.0185,67.0542,68.9971,69.0699,71.0491,79.0542,81.0699,83.0491,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0855,115.0542,117.0699,119.0855,123.0441,125.0961,129.0699,131.0855,133.0648,141.0699,145.0648,147.0441,147.0804,149.0597,157.0648,159.0804,160.0519,161.0597,163.039,163.0754,165.0182,169.0648,173.0597,175.039,175.0754,177.0546,177.091,185.0597,187.0754,189.0546,197.0597,199.0754,201.091,203.0703,205.0495,205.0859,211.0754,213.0546,213.091,214.0624,215.0703,215.1067,217.0859,223.0754,225.091,226.0624,227.0703,228.0781,229.0859,231.0652,241.0859,241.1223,243.1016,250.0988,255.138,265.1223,283.1329 | 0.11517624,0.07712986,0.04194374,0.83950311,0.03333933,0.06362187,0.05632679,0.0414323,0.12316996,0.09547069000000001,0.05216613,0.03311418,0.05767953000000001,0.23874918999999997,0.08008106,0.048326469999999996,0.05431912,0.08244436000000001,0.06034398999999999,0.10433745,0.04698007,0.11239486,0.13409495,0.041220610000000005,0.20807949,0.04037069,0.07118493,0.06549543,0.06923208,0.45446640000000005,0.07954174,0.06906309000000001,0.31543823,0.06132554,0.05703684,0.13163497,0.12001894,0.09945364,0.21551861,0.35716222000000003,0.12968299,0.10912481,1.0,0.89668093,0.48297096000000006,0.06485727,0.10755233,0.0782746,0.80312319,0.07683543,0.1234816,0.04359438,0.16025483000000001,0.12416964999999999,0.03843775,0.1134178,0.044998579999999996,0.042460000000000005,0.05584549,0.07488275999999999,0.03411451,0.12224962,0.03798397,0.09240055,0.05682769000000001,0.09009223000000001,0.03702449,0.04227684,0.047883310000000005,0.04012027,0.08751514,0.045246180000000004 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000045 | 69.0699,81.0699,85.0648,95.0855,97.0648,107.0855,119.0855,123.0441,125.0961,131.0855,157.0648,161.0597,163.0754,165.0182,173.0597,175.039,175.0754,177.0546,177.091,185.0597,187.0754,189.0546,199.0754,201.091,203.0703,205.0495,205.0859,213.0546,213.091,215.0703,215.1067,217.0859,221.0808,225.091,227.0703,229.0859,231.0652,239.1067,241.0859,241.1223,243.1016,249.0757,255.138,265.1223,283.1329,301.1434 | 0.56160317,0.03325845,0.19034525,0.03720253,0.53663658,0.04195118,0.034563790000000004,0.04778627,0.07881597,0.03402794,0.05599088,0.0927099,0.03568194,0.08102861,0.03907539,0.04709516,0.09568999,0.09387651,0.042202,0.52230592,1.0,0.31527902999999996,0.07312277,0.051933049999999994,0.63927841,0.06441401,0.19056712999999997,0.1348125,0.09033635999999999,0.15285657,0.04490557,0.08971042000000001,0.060967789999999994,0.06297244,0.1220575,0.1353295,0.29919152,0.038075,0.15549213,0.06797988,0.04833228,0.037403360000000004,0.13335737,0.21540669999999998,0.46765985,0.15467332 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000046 | 69.0699,85.0648,95.0855,97.0648,107.0855,119.0855,123.0441,125.0961,157.0648,161.0597,163.0754,165.0182,175.0754,177.0546,185.0597,187.0754,189.0546,199.0754,201.091,203.0703,205.0495,205.0859,213.0546,213.091,215.0703,215.1034,217.0859,221.0808,225.091,227.0703,229.0859,231.0652,231.0978,239.1067,241.0859,241.1223,243.1016,249.0757,255.138,257.1536,259.0965,265.1223,267.0852,283.1329,301.1434,319.154 | 0.52033589,0.25099395,0.03957025,0.75867485,0.03402657,0.03448613,0.04264165,0.09199628,0.03241269,0.07042809,0.03582544,0.08733171,0.05041042,0.08524528,0.37837074000000004,1.0,0.27234010000000003,0.06396714,0.0514912,0.5104961,0.05445853,0.20678415,0.11905239,0.07542517,0.18082072,0.0418105,0.13259111,0.08043993,0.06258235,0.11267763,0.17206069,0.50352953,0.04207395,0.04401616,0.15353464,0.06276012,0.048972619999999994,0.06437695,0.17441586,0.03241543,0.03451651,0.31679103000000003,0.03891727,0.98191877,0.41500786,0.04212771 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000047 | 69.0699,85.0648,97.0648,125.0961,165.0182,185.0597,187.0754,189.0546,203.0703,205.0859,215.0703,217.0859,229.0859,231.0652,241.0859,249.0757,255.138,257.1536,265.1223,267.0851,283.1329,301.1434,319.154 | 0.10038349,0.18009902,0.33852578,0.04855521,0.0571312,0.04049594,0.26039191,0.05493266,0.09678177,0.06557284000000001,0.06542372,0.11151237,0.05985595,0.26979236,0.04037336,0.07182229000000001,0.09908671,0.060534660000000004,0.16153956,0.15962132,1.0,0.92842877,0.55949316 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000048 | 85.0648,97.0648,165.0182,187.0754,217.0859,231.0652,249.0757,255.138,257.1536,265.1223,267.0851,283.1329,301.1434,319.154 | 0.12326666,0.13613872000000002,0.035284960000000004,0.09697739,0.06236715,0.11653091,0.04539699,0.04473688,0.0528156,0.08671591,0.12642307,0.6425398699999999,0.86019554,1.0 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146224 | 319.1535 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000049 | 77.977242,78.066887,79.629524,80.878296,83.81282,84.176117,87.115059,87.139191,90.860634,91.615303,92.04557,94.794182,94.795456,94.804512,94.869064,95.08493,95.589607,96.047424,96.048317,97.064262,97.956848,98.457893,100.837921,100.852547,100.953194,100.993431,101.396004,107.476738,109.100502,112.829155,113.799873,114.651192,118.774437,119.736916,124.781464,125.095726,128.306595,129.666763,133.100632,134.328705,135.006607,135.786789,136.811813,137.131912,138.009506,139.038696,143.9151,145.375198,149.059143,151.038391,151.111115,154.96582,161.059067,161.96492,163.074539,165.018112,165.71257,167.033463,169.048523,170.931366,173.058914,175.0746,177.053635,180.894257,181.012207,182.360245,182.909668,185.058945,187.074661,187.753632,187.75975,187.76564,187.770264,187.777649,187.783859,187.788971,187.792999,187.8013,187.810287,187.816803,187.826965,187.830582,187.839905,187.86113,189.053833,189.090195,193.04892,193.951172,198.134476,200.052063,201.090363,203.069489,205.048691,205.085175,207.869095,208.922073,213.053665,213.090378,215.069489,215.105927,217.049561,217.085159,219.064377,221.080139,227.069382,229.08519,229.121414,231.046265,231.064407,231.10054,233.079819,234.745117,237.812347,239.105804,241.084885,241.121262,243.100784,243.124527,245.080032,245.116272,247.095734,249.074905,249.08194,252.725906,253.121094,255.10054,255.137054,257.116455,257.15271,257.926666,259.09549,261.111084,265.121368,267.072388,267.085388,269.089325,272.850861,273.147675,273.546967,275.163208,275.460999,275.737579,275.87085,275.990662,276.007507,276.225342,276.306061,276.346741,276.374268,276.498474,276.717529,276.867218,276.958038,277.106323,277.421082,277.512665,277.699799,277.72171,283.08255,283.108002,283.110291,283.114777,283.131805,283.142395,283.147461,283.152863,283.159058,283.177582,283.183594,283.219666,283.796539,283.835876,288.776794,301.001465,301.014862,301.044495,301.057861,301.061523,301.068146,301.07666,301.088348,301.096375,301.103973,301.116882,301.12619,301.142151,301.161713,301.16568,301.172638,301.177368,301.184082,301.199371,301.205048,301.211121,301.219543,301.226929,301.239502,301.254395,301.285156,301.729401,301.804108,302.148315,302.154999,305.287354,307.030975,308.944061,319.150909 | 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| CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.146724 | 319.154 | [M+H]+ | Orbitrap | null | train | false |
MassSpecGymID0000050 | 55.021,69.069,85.065002,95.069,97.065002,125.096001,185.059006,187.074005,189.057007,203.070999,231.065002,255.132004,265.122986,283.132996,301.144012,378.562012,383.170013,406.088989,420.662994,424.46701,462.22699,483.024994,499.865997,510.218994,520.937988,561.612,584.778015,593.208008,633.340027,633.971008,654.322021,656.880005,707.239014,718.508972,720.934021,730.838989,779.189026,788.551025,791.43103,810.130005,823.35498,850.26001,851.138977,865.978027,898.421021,910.416016,951.036011,953.356018,964.755005,989.232971,999.08197,1030.953979,1064.796997,1068.613037,1081.459961,1087.140015,1099.772949,1142.744019,1174.832031,1188.147949,1198.850952,1205.458008,1216.96106,1223.677002,1228.206055,1230.730957,1291.282959,1296.600952,1333.999023,1349.25,1356.723999,1358.102051,1414.337036,1419.449951,1427.011963,1430.703003 | 0.08146856836505764,0.37794374316676305,0.12172953335980137,0.0155239623370296,0.39863347947513245,0.10494785126035552,0.3311966667947043,0.8397402011530624,0.09890489058836267,0.26357134573478563,0.27103732684257026,0.13699353681601592,0.2079590004769601,1.0,0.4875453673594098,3.425020220666127e-05,8.273925252170982e-06,6.792315381433388e-05,5.580089123557174e-06,5.7725059898867315e-06,1.019809391546656e-05,7.273357547257282e-06,6.73459032153452e-06,7.5427411601186626e-06,7.119424054193635e-06,4.1715976620248115e-05,9.120559464021035e-06,9.620843316477886e-06,6.850040441332255e-06,6.041889602748112e-06,6.272789842343582e-06,5.23373876416397e-06,5.618572496823085e-06,5.7725059898867315e-06,7.658191279916397e-06,7.773641399714133e-06,7.427291040320928e-06,4.656488165175296e-06,4.771938284973031e-06,5.041321897834413e-06,5.002838524568501e-06,7.311840920523194e-06,5.041321897834413e-06,5.580089123557174e-06,5.887956109684466e-06,4.887388404770766e-06,9.274492957084683e-06,6.3112732156094935e-06,4.887388404770766e-06,5.23373876416397e-06,5.156772017632147e-06,3.655920460261597e-06,5.849472736418554e-06,6.195823095811759e-06,5.657055870088997e-06,3.73288720679342e-06,6.003406229482201e-06,4.618004791909385e-06,5.041321897834413e-06,4.194687685984358e-06,6.3112732156094935e-06,4.040754192920712e-06,5.041321897834413e-06,4.194687685984358e-06,6.3882399621413164e-06,4.4640712988457396e-06,4.848905031504855e-06,3.617437086995685e-06,3.8868206998570665e-06,4.079237566186623e-06,4.0022708196548004e-06,7.735158026448221e-06,3.1941199810706582e-06,3.1171532345388353e-06,2.616869382081985e-06,2.924736368209277e-06 | C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1 | MBMQEIFVQACCCH | C18H22O5 | C18H23O5 | 318.147724 | 319.155 | [M+H]+ | QTOF | null | train | false |
MassSpecGymID0000052 | 109.0634,192.0642 | 0.043043043043043044,1.0 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000053 | 192.0642,353.1118,422.1823 | 0.12412412412412413,0.13513513513513514,1.0 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000054 | 82.0525,107.0478,108.0556,109.0634,137.0584,163.0614,164.0693,192.0642 | 0.04904904904904905,0.07907907907907907,0.07407407407407407,0.6046046046046046,0.06906906906906907,0.03303303303303303,0.07907907907907907,1.0 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000055 | 192.0642,353.1118,422.1823 | 1.0,0.24324324324324326,0.41041041041041043 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000056 | 82.0525,107.0478,108.0556,109.0634,137.0584,163.0614,164.0693,192.0642 | 0.05065824,0.08022533,0.07545223,0.6050689100000001,0.07064566,0.03450955,0.08061069,1.0 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000057 | 109.0634,192.0642 | 0.04441129,1.0 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000058 | 192.0642 | 1.0 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000059 | 192.0642,353.1118,422.1823 | 1.0,0.24436744000000002,0.41136663 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000060 | 192.0642,353.1118,422.1823 | 0.12525615,0.13618875,1.0 | CC(C)(C=C)C1(C2=CC=CC=C2N(C1=O)O)CC3C(=O)N/C(=C/C4=CN=CN4)/C(=O)N3 | GIYROBMIPLLHQE | C22H23N5O4 | C22H24N5O4 | 421.174424 | 422.1817 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000061 | 85.0284,137.0597,155.0703,197.0808 | 0.05405405405405406,0.05405405405405406,1.0,0.3233233233233233 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | C10H12O4 | C10H13O4 | 196.073024 | 197.0803 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000062 | 85.0284,137.0597,155.0703,197.0808 | 0.05805805805805806,0.05305305305305305,1.0,0.3263263263263263 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | C10H12O4 | C10H13O4 | 196.073024 | 197.0803 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000063 | 85.0284,137.0597,155.0703,197.0808 | 0.08708708708708708,0.08008008008008008,1.0,0.17317317317317318 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | C10H12O4 | C10H13O4 | 196.073024 | 197.0803 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000064 | 81.0335,83.0128,83.0491,85.0284,137.0597,155.0703,197.0808 | 0.07007007007007007,0.05005005005005005,0.04704704704704705,0.2012012012012012,0.2032032032032032,1.0,0.04104104104104104 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | C10H12O4 | C10H13O4 | 196.073024 | 197.0803 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000065 | 81.0335,83.0128,83.0491,85.0284,137.0597,155.0703,197.0808 | 0.07131255,0.05123757,0.04855988,0.20260872,0.20473742,1.0,0.042530979999999996 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | C10H12O4 | C10H13O4 | 196.073024 | 197.0803 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000066 | 85.0284,137.0597,155.0703,197.0808 | 0.08847394,0.08145509000000001,1.0,0.17416419000000002 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | C10H12O4 | C10H13O4 | 196.073024 | 197.0803 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000067 | 85.0284,137.0597,155.0703,197.0808 | 0.05939655,0.05415672,1.0,0.32706874999999996 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | C10H12O4 | C10H13O4 | 196.073024 | 197.0803 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000068 | 85.0284,137.0597,155.0703,197.0808 | 0.05572535,0.055057169999999996,1.0,0.324999 | C[C@@H]1C[C@H]2[C@H](O2)/C=C\C(=O)CC(=O)O1 | MXRJZFNJVFPSQN | C10H12O4 | C10H13O4 | 196.073024 | 197.0803 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000069 | 245.0444,253.0495,271.0601,285.0757,287.055,289.0707,299.055,302.0785,303.0863,313.0707,315.0863,317.0656,331.0812,341.0656,359.0761,377.0867 | 0.4924924924924925,0.056056056056056056,0.32432432432432434,0.5345345345345346,0.6616616616616616,0.08608608608608609,0.1781781781781782,0.7077077077077077,0.8438438438438438,1.0,0.3383383383383383,0.5345345345345346,0.15515515515515516,0.7327327327327328,0.984984984984985,0.9619619619619619 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000070 | 167.0339,169.0648,183.0441,185.0597,189.0546,197.0597,199.039,201.0546,211.039,213.0546,215.0703,216.0417,217.0495,225.0546,227.0339,228.0417,229.0495,231.0652,239.0339,239.0703,241.0495,242.0574,243.0652,244.0366,245.0444,253.0495,255.0652,256.0366,257.0444,257.0808,259.0601,260.0679,261.0757,267.0652,269.0444,270.0523,271.0601,273.0393,281.0444,285.0757,287.055,295.0601,298.0472,299.055,313.0707 | 0.04904904904904905,0.03803803803803804,0.04604604604604605,0.035035035035035036,0.05005005005005005,0.08008008008008008,0.037037037037037035,0.036036036036036036,0.1041041041041041,0.04504504504504504,0.043043043043043044,0.04104104104104104,0.1061061061061061,0.16316316316316315,0.036036036036036036,0.16116116116116116,0.1091091091091091,0.1111111111111111,0.09309309309309309,0.042042042042042045,0.06006006006006006,0.1091091091091091,0.27627627627627627,0.07807807807807808,0.22522522522522523,0.25425425425425424,0.036036036036036036,0.21921921921921922,0.16816816816816818,0.08308308308308308,0.5155155155155156,0.037037037037037035,0.035035035035035036,0.06706706706706707,0.043043043043043044,0.21021021021021022,1.0,0.04004004004004004,0.03203203203203203,0.23223223223223224,0.5515515515515516,0.09009009009009009,0.06106106106106106,0.18218218218218218,0.24024024024024024 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000071 | 225.0546,239.0339,243.0652,245.0444,253.0495,255.0652,256.0366,257.0444,257.0808,259.0601,260.0679,261.0757,270.0523,271.0601,285.0757,287.055,289.0707,295.0601,299.055,302.0785,313.0707,315.0863,317.0656,323.055,326.0421,331.0812,341.0656 | 0.04004004004004004,0.037037037037037035,0.1061061061061061,0.3633633633633634,0.21521521521521522,0.03303303303303303,0.03903903903903904,0.04104104104104104,0.04004004004004004,0.31431431431431434,0.044044044044044044,0.044044044044044044,0.042042042042042045,1.0,0.45845845845845845,0.6496496496496497,0.07707707707707707,0.07807807807807808,0.2952952952952953,0.3083083083083083,0.8388388388388388,0.14414414414414414,0.23823823823823823,0.05005005005005005,0.03403403403403404,0.035035035035035036,0.2022022022022022 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000072 | 245.0444,285.0757,287.055,302.0785,303.0863,313.0707,317.0656,331.0812,341.0656,359.0761,377.0867 | 0.04804804804804805,0.05205205205205205,0.09109109109109109,0.08608608608608609,0.25725725725725723,0.07707707707707707,0.04904904904904905,0.037037037037037035,0.07707707707707707,0.25325325325325326,1.0 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000073 | 243.0652,245.0444,253.0495,259.0601,260.0679,261.0757,271.0601,285.0757,287.055,289.0707,295.0601,299.055,302.0785,303.0863,313.0707,315.0863,317.0656,323.055,331.0812,341.0656,359.0761 | 0.057057057057057055,0.36936936936936937,0.15015015015015015,0.15615615615615616,0.03803803803803804,0.03903903903903904,0.7587587587587588,0.45845845845845845,0.5885885885885885,0.06606606606606606,0.06106106106106106,0.23523523523523523,0.42242242242242245,0.08008008008008008,1.0,0.19519519519519518,0.36236236236236236,0.042042042042042045,0.05205205205205205,0.36736736736736736,0.1061061061061061 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000074 | 167.0339,169.0648,183.0441,185.0597,189.0546,197.0597,199.039,201.0546,211.039,213.0546,215.0703,216.0417,217.0495,225.0546,227.0339,228.0417,229.0495,231.0652,239.0339,239.0703,241.0495,242.0574,243.0652,244.0366,245.0444,253.0495,255.0652,256.0366,257.0444,257.0808,259.0601,260.0679,261.0757,267.0652,269.0444,270.0523,271.0601,273.0393,281.0444,285.0757,287.055,295.0601,298.0472,299.055,313.0707 | 0.05083090999999999,0.03995761,0.04739318,0.036907920000000004,0.05102335,0.08187169000000001,0.03825684,0.03729998,0.10563857,0.04655418,0.044626330000000006,0.04224452,0.10782368,0.16465827,0.03756166,0.16225974,0.11084398000000001,0.11206068,0.09428307999999999,0.043470589999999996,0.06146554,0.11003022,0.27739431,0.07967212,0.22656426,0.25531654,0.03711775,0.22099771,0.1697939,0.08425451,0.51657785,0.03884569,0.03619709,0.06891113,0.04484095,0.21118334,1.0,0.04131556,0.033859270000000004,0.23369731000000002,0.55248829,0.09126039999999999,0.06286578999999999,0.18315783,0.24101223000000002 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000075 | 225.0546,239.0339,243.0652,245.0444,253.0495,255.0652,256.0366,257.0444,257.0808,259.0601,260.0679,261.0757,270.0523,271.0601,285.0757,287.055,289.0707,295.0601,299.055,302.0785,313.0707,315.0863,317.0656,323.055,326.0421,331.0812,341.0656 | 0.04191361,0.038277320000000004,0.10705187000000001,0.36423127,0.21654769999999998,0.0342656,0.040023920000000004,0.04288179,0.0419262,0.31576215,0.045194210000000005,0.045569290000000005,0.043304600000000006,1.0,0.45912486,0.6501826199999999,0.07865877,0.0797519,0.29611853,0.30922015999999997,0.8398302599999999,0.14537813,0.23957357999999998,0.05157902,0.03535125,0.03616467,0.20395962999999998 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000076 | 243.0652,245.0444,253.0495,259.0601,260.0679,261.0757,271.0601,285.0757,287.055,289.0707,295.0601,299.055,302.0785,303.0863,313.0707,315.0863,317.0656,323.055,331.0812,341.0656,359.0761 | 0.05869509,0.37018028999999997,0.15196902,0.1573023,0.03993028,0.04088809,0.7591808,0.45978319,0.58923516,0.06725304,0.0625387,0.23600175,0.42346156999999995,0.08197685999999998,1.0,0.19694045,0.36336137999999996,0.04339887,0.05360563,0.36859586,0.10705256 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000077 | 245.0444,253.0495,271.0601,285.0757,287.055,289.0707,299.055,302.0785,303.0863,313.0707,315.0863,317.0656,331.0812,341.0656,359.0761,377.0867 | 0.49349082000000005,0.057758630000000005,0.32571131999999997,0.5352592700000001,0.66233946,0.08751640999999999,0.17982771,0.7087954499999999,0.84423012,1.0,0.33920979,0.53542073,0.15672508000000002,0.7330963300000001,0.9853026,0.9625227700000001 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000078 | 245.0444,285.0757,287.055,302.0785,303.0863,313.0707,317.0656,331.0812,341.0656,359.0761,377.0867 | 0.049793649999999995,0.053640270000000004,0.09253443,0.08710733,0.2581732,0.07856264,0.050721220000000004,0.03873009,0.07827984,0.25470759,1.0 | CC12CC3=C(C(O1)C[C@@H](O2)C(=O)O)C(=C4C(=O)C=C(C(=O)C4=C3O)OC)O | HNMWDXUKPJZOQD | C18H16O9 | C18H17O9 | 376.078824 | 377.0861 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000079 | 144.0808,168.0808,196.1121,208.1121,239.1543,299.1754 | 0.037037037037037035,0.03203203203203203,0.08208208208208208,0.05405405405405406,0.8778778778778779,1.0 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000080 | 144.0808,156.1019,168.0808,182.0964,183.0917,196.1121,197.1073,198.1277,208.1121,210.1277,239.1543,299.1754 | 0.11411411411411411,0.03303303303303303,0.13813813813813813,0.04504504504504504,0.07507507507507508,0.1981981981981982,0.15815815815815815,0.05305305305305305,0.23423423423423423,0.03203203203203203,1.0,0.5115115115115115 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000081 | 239.1543,299.1754 | 0.2992992992992993,1.0 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000082 | 72.0818,84.0817,96.0808,108.0808,114.0913,129.0699,130.0651,144.0808,154.0651,155.073,156.0808,156.1019,167.073,168.0808,169.0886,170.0964,179.0855,180.0808,181.0886,181.1012,182.0839,182.0964,183.0917,183.1043,184.0995,192.0808,193.0886,194.0964,196.1121,197.1073,198.1277,207.1043,208.1121,209.1073,210.1307,223.123,224.1308,237.1386,238.1465,239.1543,299.1754 | 0.05405405405405406,0.06306306306306306,0.06106106106106106,0.08108108108108109,0.04104104104104104,0.05305305305305305,0.09509509509509509,0.6456456456456456,0.29429429429429427,0.0990990990990991,0.15315315315315314,0.1091091091091091,0.3933933933933934,0.8838838838838838,0.08408408408408409,0.10710710710710711,0.06006006006006006,0.08308308308308308,0.1841841841841842,0.04904904904904905,0.0960960960960961,0.23723723723723725,0.3743743743743744,0.06906906906906907,0.07807807807807808,0.16816816816816818,0.39039039039039036,0.0920920920920921,0.5315315315315315,0.8908908908908909,0.29429429429429427,0.04704704704704705,0.8668668668668669,0.06706706706706707,0.0890890890890891,0.16316316316316315,0.2032032032032032,0.04104104104104104,0.055055055055055056,1.0,0.1111111111111111 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000083 | 239.1543,299.1754 | 0.1831831831831832,1.0 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000084 | 72.0818,84.0817,96.0808,108.0808,114.0913,129.0699,130.0651,144.0808,154.0651,155.073,156.0808,156.1019,167.073,168.0808,169.0886,170.0964,179.0855,180.0808,181.0886,181.1012,182.0839,182.0964,183.0917,183.1043,184.0995,192.0808,193.0886,194.0964,196.1121,197.1073,198.1277,207.1043,208.1121,209.1073,210.1307,223.123,224.1308,237.1386,238.1465,239.1543,299.1754 | 0.05560964,0.06453013,0.06255567000000001,0.08207105,0.04295135,0.05435499,0.09695822,0.64645882,0.2956465,0.10085813999999999,0.15460937,0.11076409999999999,0.39409563,0.8849727199999999,0.08569837,0.10866896000000001,0.06158701,0.08480497,0.18557172000000002,0.05074605,0.09760751000000001,0.23848186999999998,0.37576836,0.07091878,0.07975875,0.16952281,0.39112696999999996,0.09325446,0.53209076,0.89154791,0.29530116,0.04879087,0.8677004700000001,0.06871971,0.09006396,0.16442362,0.20415303999999998,0.04247197,0.05625119,1.0,0.11229586 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 55 | train | true |
MassSpecGymID0000085 | 144.0808,156.1019,168.0808,182.0964,183.0917,196.1121,197.1073,198.1277,208.1121,210.1277,239.1543,299.1754 | 0.11578588999999999,0.03476492,0.13968078,0.04625287,0.07647381,0.19920318,0.15967719,0.05440438,0.23513684,0.03325969,1.0,0.51267252 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 40 | train | true |
MassSpecGymID0000086 | 144.0808,168.0808,196.1121,208.1121,239.1543,299.1754 | 0.03831068,0.03327875,0.08313250999999999,0.05549663,0.8785062499999999,1.0 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000087 | 239.1543,299.1754 | 0.30047233,1.0 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000088 | 239.1543,299.1754 | 0.18449349,1.0 | C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C | GJSSYQDXZLZOLR | C18H22N2O2 | C18H23N2O2 | 298.167624 | 299.1749 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000089 | 218.1135,336.1765,350.1922,463.2752,549.3146,563.3303,676.4144 | 0.03403403403403404,0.17417417417417416,0.08208208208208208,0.031031031031031032,0.06006006006006006,0.12812812812812813,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H59N3NaO9 | 653.424582 | 676.4138 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000090 | 86.0964,100.1121,166.0863,186.1489,196.1332,200.1645,210.1462,214.1411 | 1.0,0.4984984984984985,0.035035035035035036,0.12312312312312312,0.11011011011011011,0.04104104104104104,0.05305305305305305,0.05905905905905906 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000091 | 86.0964,186.1489,196.1332,210.1489,214.1411,228.1567,314.1935,427.2776,441.2932,527.3327,541.3483,654.4324 | 0.04904904904904905,0.055055055055055056,1.0,0.6446446446446447,0.5435435435435435,0.2882882882882883,0.05905905905905906,0.04804804804804805,0.07507507507507508,0.1031031031031031,0.14614614614614616,0.06406406406406406 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000092 | 86.0964,100.1121,168.1383,186.1489,196.1332,200.1645,210.1489,214.1411,228.1567,314.1935,328.2092 | 1.0,0.5825825825825826,0.04004004004004004,0.46146146146146144,0.9329329329329329,0.22122122122122123,0.5285285285285285,0.6406406406406406,0.24024024024024024,0.2752752752752753,0.09009009009009009 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000094 | 86.0964,100.1121,168.1383,186.1489,196.1332,200.1645,210.1462,214.1411,228.1567,314.1935,328.2092 | 0.43843843843843844,0.27427427427427425,0.031031031031031032,0.2952952952952953,1.0,0.16216216216216217,0.5755755755755756,0.6126126126126126,0.26926926926926925,0.30430430430430433,0.1021021021021021 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000095 | 83.0491,86.0964,98.0964,100.1121,123.0417,141.0509,154.0836,168.1383,182.154,196.1332,210.1489,218.1135,232.1292,236.1241,250.1397,254.1346,322.1609,336.1765,350.1922,354.1871 | 0.16616616616616617,0.5685685685685685,0.03803803803803804,0.4074074074074074,0.13813813813813813,0.15015015015015015,0.06706706706706707,0.3333333333333333,0.17717717717717718,0.3563563563563564,0.17017017017017017,1.0,0.5305305305305306,0.25925925925925924,0.10810810810810811,0.04804804804804805,0.04804804804804805,0.8008008008008008,0.34734734734734735,0.04504504504504504 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H59N3NaO9 | 653.424582 | 676.4138 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000096 | 196.1332,210.1489,214.1438,228.1594,654.4324 | 0.17317317317317318,0.14114114114114115,0.06506506506506507,0.03203203203203203,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000097 | 175.038254,176.258698,177.27475,181.503418,196.132568,197.867645,208.918594,210.148132,217.407623,218.114456,220.774536,230.481964,232.130096,232.95578,233.132172,234.170532,236.124878,241.244461,242.445923,250.140579,250.831223,254.135605,259.085846,268.151062,273.546814,277.189117,283.797058,284.358032,292.127167,292.187286,296.185303,297.151733,314.253662,322.161621,328.4487,329.730103,336.146332,336.154053,336.157806,336.162201,336.177032,336.199982,336.204742,336.212708,336.920258,337.180206,338.192535,344.692169,350.17215,350.175934,350.192596,351.195709,352.208252,354.187439,355.025696,355.190308,367.219055,368.203094,370.286011,379.220123,381.234253,382.820435,396.124237,405.272095,417.27124,419.286285,423.281616,435.243378,435.281769,437.298859,440.353577,449.260681,450.265137,450.628693,455.781342,463.276215,464.279877,465.257172,465.292542,467.270966,467.988922,479.270477,481.286652,485.159973,489.527008,492.215515,505.323151,507.247467,508.048828,517.813843,519.338318,534.543396,548.561523,549.264893,549.273071,549.281677,549.312866,549.370544,550.316284,551.328796,562.344055,563.278809,563.287781,563.298157,563.328125,563.351257,563.374939,563.38855,563.404846,564.331299,565.343323,576.359131,591.327271,594.847717,606.10083,622.061279,623.982544,632.349487,632.421875,648.418213,680.65155 | 0.0006488399999999999,0.0006776999999999999,0.00179204,0.00084009,0.00292069,0.00075198,0.00162421,0.0034549600000000004,0.00080912,0.047620420000000004,0.00062557,0.0007324899999999999,0.03505179,0.00065627,0.0008992,0.00079221,0.016518230000000002,0.00065833,0.00064959,0.01060393,0.0006438,0.00242646,0.00070625,0.0015445,0.0023174800000000002,0.00064841,0.00125112,0.00069613,0.00078856,0.0009861499999999999,0.00110955,0.00104999,0.0007920099999999999,0.00343576,0.00069757,0.00082241,0.00215446,0.00211809,0.00296661,0.00292203,0.59039062,0.0012398399999999999,0.00260579,0.0019842099999999997,0.00070574,0.00648701,0.00380082,0.0008433300000000001,0.00134833,0.0010861,0.32923174000000005,0.00384726,0.00303406,0.07201935,0.00083443,0.0015959799999999999,0.0010406600000000001,0.0360774,0.00071657,0.00094161,0.00243419,0.00079607,0.0007218099999999999,0.00091926,0.0007806299999999999,0.00177516,0.00102722,0.0009992199999999999,0.00116487,0.00088991,0.00073602,0.10923913,0.00101005,0.0008022,0.0008237600000000001,0.21781919,0.00229673,0.0010631899999999999,0.0012416299999999999,0.00774526,0.00078792,0.00141602,0.01736143,0.00075334,0.00080992,0.0007994800000000001,0.0015609500000000002,0.0008436200000000001,0.00073305,0.00081026,0.00368726,0.0007637,0.00071867,0.0009297800000000001,0.0019904,0.0016307399999999999,0.45549849000000003,0.0019231,0.0071364,0.00227604,0.0073424599999999994,0.0025823200000000004,0.00427973,0.0050301700000000005,1.0,0.00851874,0.0028615000000000003,0.0037029800000000002,0.0031905699999999998,0.01842413,0.005309,0.01000143,0.000856,0.00069131,0.0007965600000000001,0.00080495,0.00082332,0.00144596,0.01603533,0.0014260700000000002,0.00074858 | CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H59N3NaO9 | 653.425782 | 676.415 | [M+Na]+ | null | null | train | false |
MassSpecGymID0000098 | 83.0491,86.0964,98.0964,100.1121,123.0417,141.0509,154.0836,168.1383,182.154,196.1332,210.1489,218.1135,232.1292,236.1241,250.1397,254.1346,322.1609,336.1765,350.1922,354.1871 | 0.16751317,0.56919981,0.039681419999999995,0.40887261,0.13949831,0.15153867,0.06830269,0.33494895,0.17857422,0.35722914000000006,0.17143097000000002,1.0,0.53123735,0.2603569,0.10998962000000001,0.049187089999999996,0.04927492,0.80172068,0.34856113,0.04621014 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H59N3NaO9 | 653.424582 | 676.4138 | [M+Na]+ | Orbitrap | 50 | train | false |
MassSpecGymID0000099 | 218.1135,336.1765,350.1922,463.2752,549.3146,563.3303,676.4144 | 0.03568594,0.17539708999999998,0.08381802000000001,0.03204696,0.061864720000000005,0.12981803,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H59N3NaO9 | 653.424582 | 676.4138 | [M+Na]+ | Orbitrap | 35 | train | false |
MassSpecGymID0000102 | 86.0964,100.1121,166.0863,186.1489,196.1332,200.1645,210.1462,214.1411 | 1.0,0.49906664999999995,0.036380720000000005,0.12404145,0.11106477999999999,0.0423332,0.05426579,0.06078344 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000103 | 86.0964,100.1121,168.1383,186.1489,196.1332,200.1645,210.1489,214.1411,228.1567,314.1935,328.2092 | 1.0,0.58336235,0.041194350000000005,0.46217213,0.93344593,0.22241257,0.52996436,0.64100778,0.24186941,0.27656392,0.09134969999999999 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000104 | 86.0964,100.1121,168.1383,186.1489,196.1332,200.1645,210.1462,214.1411,228.1567,314.1935,328.2092 | 0.43922586,0.27580526,0.032213280000000004,0.29636648,1.0,0.16383147,0.57617239,0.61328817,0.27065876,0.30510627,0.10316167 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000105 | 86.0964,186.1489,196.1332,210.1489,214.1411,228.1567,314.1935,427.2776,441.2932,527.3327,541.3483,654.4324 | 0.050389609999999994,0.05641793,1.0,0.64567911,0.5445495,0.28915918,0.06007981,0.049230470000000005,0.07659114,0.10476186,0.14774501,0.06543491 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000106 | 196.1332,210.1489,214.1438,228.1594,654.4324 | 0.17499089,0.14208351,0.06683108,0.03360893,1.0 | CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H60N3O9 | 653.424624 | 654.4319 | [M+H]+ | Orbitrap | 10 | train | true |
MassSpecGymID0000107 | 175.038254,176.258698,177.27475,181.503418,196.132568,197.867645,208.918594,210.148132,217.407623,218.114456,220.774536,230.481964,232.130096,232.95578,233.132172,234.170532,236.124878,241.244461,242.445923,250.140579,250.831223,254.135605,259.085846,268.151062,273.546814,277.189117,283.797058,284.358032,292.127167,292.187286,296.185303,297.151733,314.253662,322.161621,328.4487,329.730103,336.146332,336.154053,336.157806,336.162201,336.177032,336.199982,336.204742,336.212708,336.920258,337.180206,338.192535,344.692169,350.17215,350.175934,350.192596,351.195709,352.208252,354.187439,355.025696,355.190308,367.219055,368.203094,370.286011,379.220123,381.234253,382.820435,396.124237,405.272095,417.27124,419.286285,423.281616,435.243378,435.281769,437.298859,440.353577,449.260681,450.265137,450.628693,455.781342,463.276215,464.279877,465.257172,465.292542,467.270966,467.988922,479.270477,481.286652,485.159973,489.527008,492.215515,505.323151,507.247467,508.048828,517.813843,519.338318,534.543396,548.561523,549.264893,549.273071,549.281677,549.312866,549.370544,550.316284,551.328796,562.344055,563.278809,563.287781,563.298157,563.328125,563.351257,563.374939,563.38855,563.404846,564.331299,565.343323,576.359131,591.327271,594.847717,606.10083,622.061279,623.982544,632.349487,632.421875,648.418213,680.65155 | 0.000648839384794009,0.0006776980362161988,0.0017920357994572083,0.0008400905267424827,0.002920688909323698,0.0007519817035290308,0.0016242086754962857,0.003454964761547088,0.0008091151002642023,0.047620422255926574,0.0006255691400840455,0.0007324897104286644,0.03505178578726404,0.0006562713720147785,0.000899203367891314,0.0007922133217058862,0.016518231068555485,0.000658333492746982,0.0006495910364050446,0.010603925828544533,0.0006437996058978413,0.002426462185409351,0.0007062499902177988,0.0015445025716319962,0.0023174798802453054,0.0006484141153170932,0.0012511163566545488,0.0006961291328811835,0.0007885629055611676,0.0009861513266601464,0.0011095510307989542,0.0010499932353015807,0.000792010297752813,0.0034357570019810245,0.0006975695218072733,0.0008224104640858045,0.0021544614122399803,0.0021180877113657006,0.0029666081302383686,0.002922025007337639,0.5903906216713343,0.0012398405788944602,0.002605789725677041,0.0019842057209948647,0.0007057388022649175,0.006487008653868728,0.003800819300887623,0.0008433308808399841,0.0013483255912579769,0.0010861013067676943,0.329231738725193,0.0038472628329238776,0.0030340596186230026,0.07201935144678162,0.0008344307915393563,0.0015959780087422444,0.001040661314900162,0.03607740264496491,0.0007165747978720571,0.0009416091945418558,0.0024341905257385717,0.0007960706986357169,0.0007218126602156574,0.0009192594277692938,0.0007806304606124314,0.0017751611936008675,0.0010272248379059623,0.0009992161079139233,0.0011648742726686407,0.0008899132874069199,0.0007360241790717493,0.10923913485975723,0.0010100504823237798,0.0008021956133527085,0.0008237623099812363,0.2178191865050365,0.002296729910935726,0.0010631904838430842,0.0012416345999656773,0.007745260953318387,0.0007879171660595642,0.0014160168485471,0.01736143334186789,0.0007533408829529395,0.0008099160025507238,0.0007994829669151334,0.0015609521396223256,0.000843620054800879,0.0007330462892968807,0.0008102594448436812,0.0036872611611358168,0.0007637006600594583,0.0007186662528762636,0.0009297755256362047,0.0019904006519254097,0.0016307360098120815,0.45549849425245287,0.0019230989225982442,0.007136396743629732,0.0022760404628202444,0.007342456587935032,0.002582316457014004,0.0042797336995525955,0.005030171494989893,1.0,0.008518737253001396,0.0028615047396049194,0.0037029778359431195,0.0031905739109524844,0.018424133634907067,0.005309001282080976,0.010001429312944827,0.0008559998811907204,0.0006913093607878945,0.0007965635913033505,0.0008049508715328619,0.0008233205207182278,0.0014459578566173568,0.016035333695979623,0.001426069542399301,0.0007485814005218913 | CCC(C)C1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C | UQCSETXJXJTMKO | C34H59N3O9 | C34H59N3NaO9 | 653.425782 | 676.415 | [M+Na]+ | Orbitrap | null | train | false |
MassSpecGymID0000108 | 69.0335,71.0491,79.0542,83.0491,85.0284,95.0491,97.0648,99.0441,107.0491,109.0648,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,137.0597,141.0546,143.0855,145.0648,145.1012,147.0804,149.0597,149.0961,151.039,151.0754,153.0546,155.0855,157.1012,159.0804,161.0597,161.0961,163.0754,165.091,171.0804,173.0961,175.0754,175.1079,177.0546,177.091,179.0703,183.0804,185.0961,187.0754,188.0832,189.091,191.0703,191.1067,193.0859,199.0754,201.091,203.0703,203.1067,205.0859,211.0754,213.091,214.0624,217.0859,219.1016,229.0859,231.1016,241.0859,247.0965,259.0965,277.107 | 0.06906906906906907,0.09009009009009009,0.036036036036036036,0.03403403403403404,0.057057057057057055,0.062062062062062065,0.05105105105105105,0.21621621621621623,0.07907907907907907,0.12012012012012012,0.09009009009009009,0.07507507507507508,0.16116116116116116,0.16316316316316315,0.08108108108108109,0.04504504504504504,1.0,0.056056056056056056,0.043043043043043044,0.03303303303303303,0.05805805805805806,0.19019019019019018,0.0890890890890891,0.06406406406406406,0.04504504504504504,0.042042042042042045,0.0970970970970971,0.03303303303303303,0.043043043043043044,0.24924924924924924,0.12012012012012012,0.06606606606606606,0.2172172172172172,0.22622622622622623,0.06006006006006006,0.14914914914914915,0.8648648648648649,0.031031031031031032,0.03803803803803804,0.34634634634634637,0.05405405405405406,0.07007007007007007,0.10710710710710711,0.1781781781781782,0.03403403403403404,0.24124124124124124,0.14814814814814814,0.04504504504504504,0.05005005005005005,0.08208208208208208,0.4724724724724725,0.035035035035035036,0.07007007007007007,0.43843843843843844,0.10710710710710711,0.13813813813813813,0.05405405405405406,0.21921921921921922,0.0940940940940941,0.5935935935935935,0.08408408408408409,0.035035035035035036,0.22022022022022023,0.06806806806806807,0.036036036036036036 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 35 | train | true |
MassSpecGymID0000109 | 67.0542,69.0335,71.0491,79.0542,81.0699,83.0491,85.0284,91.0542,95.0491,97.0648,99.0441,105.0699,107.0491,109.0648,117.0699,119.0855,121.0648,123.0441,125.0597,128.0621,129.0699,131.0855,133.0648,135.0804,137.0597,141.0546,141.0699,142.0777,143.0855,144.057,145.0648,145.1012,147.0804,149.0597,149.0961,151.039,151.0754,153.0546,155.0855,157.1012,158.0726,159.0804,161.0597,161.0961,163.0754,165.091,171.0804,173.0961,174.0675,175.0754,177.091,183.0804,185.0961,186.0675,187.0754,188.0832,189.091,191.0703,198.0675,199.0754,201.091,205.0859,211.0754,213.091,214.0624,217.0859,229.0859 | 0.04904904904904905,0.11011011011011011,0.0920920920920921,0.0970970970970971,0.07907907907907907,0.04504504504504504,0.06006006006006006,0.13913913913913914,0.1061061061061061,0.05305305305305305,0.1091091091091091,0.08008008008008008,0.11711711711711711,0.1891891891891892,0.07107107107107107,0.21521521521521522,0.1841841841841842,0.13113113113113112,0.12712712712712712,0.03803803803803804,0.08408408408408409,0.19519519519519518,0.05805805805805806,0.11611611611611612,1.0,0.04004004004004004,0.03803803803803804,0.06106106106106106,0.08708708708708708,0.03203203203203203,0.08308308308308308,0.12312312312312312,0.23423423423423423,0.06906906906906907,0.08308308308308308,0.031031031031031032,0.04704704704704705,0.05105105105105105,0.1001001001001001,0.04904904904904905,0.10510510510510511,0.35035035035035034,0.14114114114114115,0.08408408408408409,0.13313313313313313,0.06406406406406406,0.07207207207207207,0.15715715715715717,0.044044044044044044,0.7407407407407407,0.13513513513513514,0.09009009009009009,0.06106106106106106,0.05805805805805806,0.1981981981981982,0.03803803803803804,0.14214214214214213,0.06006006006006006,0.04604604604604605,0.056056056056056056,0.30430430430430433,0.14514514514514515,0.11011011011011011,0.04004004004004004,0.0940940940940941,0.06806806806806807,0.14414414414414414 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 50 | train | true |
MassSpecGymID0000110 | 69.0335,71.0491,85.0284,95.0491,97.0648,99.0441,107.0491,109.0648,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,137.0597,141.0546,145.1012,147.0804,149.0597,149.0961,151.039,151.0754,153.0546,157.1012,159.0804,161.0597,161.0961,163.0754,165.091,171.0804,173.0961,175.0754,175.1082,177.0546,177.091,179.0703,183.0804,185.0961,187.0754,189.091,191.0703,191.1067,193.0859,199.0754,201.091,203.0703,203.1067,205.0859,211.0754,213.091,214.0624,217.0859,219.1016,223.0965,229.0859,231.1016,235.0965,241.0859,247.0965,259.0965,277.107,337.1282 | 0.05005005005005005,0.07607607607607608,0.06306306306306306,0.05005005005005005,0.03803803803803804,0.2772772772772773,0.06806806806806807,0.0960960960960961,0.05105105105105105,0.055055055055055056,0.13913913913913914,0.1781781781781782,0.056056056056056056,0.03903903903903904,1.0,0.057057057057057055,0.04604604604604605,0.18618618618618618,0.1001001001001001,0.05205205205205205,0.05105105105105105,0.04004004004004004,0.12812812812812813,0.04004004004004004,0.1931931931931932,0.12312312312312312,0.06406406406406406,0.2182182182182182,0.30930930930930933,0.07307307307307308,0.14314314314314314,0.9179179179179179,0.04004004004004004,0.04104104104104104,0.4214214214214214,0.06406406406406406,0.05805805805805806,0.11711711711711711,0.16716716716716717,0.26326326326326327,0.1961961961961962,0.05805805805805806,0.09309309309309309,0.0920920920920921,0.5435435435435435,0.04104104104104104,0.0920920920920921,0.6436436436436437,0.0940940940940941,0.17917917917917917,0.03803803803803804,0.32732732732732733,0.16116116116116116,0.04704704704704705,0.8688688688688688,0.13613613613613615,0.05105105105105105,0.05105105105105105,0.45345345345345345,0.13513513513513514,0.11211211211211211,0.05105105105105105 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 30 | train | true |
MassSpecGymID0000111 | 85.0284,99.0441,109.0648,123.0441,125.0597,137.0597,141.0546,147.0804,149.0597,153.0546,159.0804,161.0597,163.0754,165.091,171.0804,173.0961,175.0754,177.091,179.0703,185.0961,187.0754,189.091,191.0703,191.1067,193.0859,199.0754,201.091,203.1067,205.0859,207.1016,209.0808,211.0754,213.091,217.0859,219.1016,223.0965,229.0859,231.1016,233.0808,235.0965,241.0859,247.0965,249.1121,259.0965,277.107,289.107,295.1176,307.1176,313.1282,319.1176,337.1282,355.1387 | 0.03903903903903904,0.22422422422422422,0.03803803803803804,0.0960960960960961,0.12112112112112113,0.6506506506506506,0.031031031031031032,0.07807807807807808,0.05305305305305305,0.11711711711711711,0.06106106106106106,0.07107107107107107,0.13413413413413414,0.2082082082082082,0.05105105105105105,0.05105105105105105,0.7207207207207207,0.27927927927927926,0.06506506506506507,0.07607607607607608,0.07907907907907907,0.1891891891891892,0.17617617617617617,0.03403403403403404,0.14514514514514515,0.03903903903903904,0.3283283283283283,0.09109109109109109,0.6976976976976977,0.03303303303303303,0.035035035035035036,0.03403403403403404,0.15315315315315314,0.37037037037037035,0.2092092092092092,0.23023023023023023,0.8578578578578578,0.23123123123123124,0.031031031031031032,0.06806806806806807,0.06306306306306306,1.0,0.04704704704704705,0.31431431431431434,0.46546546546546547,0.03903903903903904,0.1971971971971972,0.03403403403403404,0.06006006006006006,0.03903903903903904,0.3333333333333333,0.3353353353353353 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H23O8 | 354.130924 | 355.1382 | [M+H]+ | Orbitrap | 20 | train | true |
MassSpecGymID0000112 | 287.089,377.1207 | 0.044044044044044044,1.0 | CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)CO | XGCUCFKWVIWWNW | C17H22O8 | C17H22NaO8 | 354.130882 | 377.1201 | [M+Na]+ | Orbitrap | 35 | train | false |