Datasets:

roman-bushuiev
/

MassSpecGym

identifier stringlengths 20 20	mzs stringlengths 5 4.09k	intensities stringlengths 3 6.65k	smiles stringlengths 4 248	inchikey stringlengths 14 14	formula stringlengths 5 17	precursor_formula stringlengths 5 17	parent_mass float64 59.1 998	precursor_mz float64 60.1 999	adduct stringclasses 2 values	instrument_type stringclasses 2 values	collision_energy float64 0 358 ⌀	fold stringclasses 3 values	simulation_challenge bool 2 classes
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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	0.17917917917917917,0.47347347347347346,0.03803803803803804,0.05005005005005005,0.037037037037037035,0.07707707707707707,0.8708708708708709,0.03303303303303303,0.0940940940940941,0.04004004004004004,0.18618618618618618,0.035035035035035036,0.11011011011011011,0.04804804804804805,1.0,0.04504504504504504,0.03103103103103...	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	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	0.17445255474452553,0.12335766423357664,0.5218978102189781,0.08248175182481751,0.09927007299270073,0.28686131386861313,0.07591240875912408,0.07883211678832117,0.13284671532846715,0.09124087591240876,0.20583941605839415,0.22116788321167882,1.0,0.12262773722627737,0.10145985401459855,0.08832116788321168,0.194160583941605...	COc1cc([C@H](Cc2ccccc2)NC(C)=O)oc(=O)c1	VFMQMACUYWGDOJ	C16H17NO4	C16H18NO4	287.116724	288.124	[M+H]+	QTOF	null	train	false
MassSpecGymID0000012	55.0185,67.0542,68.9971,69.0699,71.0491,79.0542,81.0699,83.0491,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0855,115.0542,117.0699,119.0855,123.0441,125.0961,129.0699,131.0855,133.0648,141.0699,145.0648,147.0441,147.0804,149.0597,157.0648,159.0804,160.0519,161.0597,163.039,163.0754,165.0182,169.0648,17...	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...	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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...	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1	MBMQEIFVQACCCH	C18H22O5	C18H23O5	318.146224	319.1535	[M+H]+	Orbitrap	20	train	true
MassSpecGymID0000015	69.0699,81.0699,85.0648,95.0855,97.0648,107.0855,119.0855,123.0441,125.0961,131.0855,157.0648,161.0597,163.0754,165.0182,173.0597,175.039,175.0754,177.0546,177.091,185.0597,187.0754,189.0546,199.0754,201.091,203.0703,205.0495,205.0859,213.0546,213.091,215.0703,215.1067,217.0859,221.0808,225.091,227.0703,229.0859,231.06...	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....	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=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...	0.5195195195195195,0.24924924924924924,0.03803803803803804,0.7577577577577578,0.03303303303303303,0.03303303303303303,0.04104104104104104,0.09009009009009009,0.031031031031031032,0.06906906906906907,0.03403403403403404,0.08608608608608609,0.04904904904904905,0.08408408408408409,0.37737737737737737,1.0,0.271271271271271...	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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....	0.00037261,0.00043936999999999996,0.00045336000000000004,0.00047154,0.00045469,0.00037943,0.00056082,0.00045451,0.00049027,0.0003798,0.00043269,0.00066216,0.00042603000000000004,0.00044075999999999995,0.00046013,0.00086559,0.00047186,0.00041615,0.00041849,0.00233236,0.00038573000000000004,0.00041941,0.00045861,0.000400...	CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1	MBMQEIFVQACCCH	C18H22O5	C18H23O5	318.146724	319.154	[M+H]+	null	null	train	false
MassSpecGymID0000044	55.0185,67.0542,68.9971,69.0699,71.0491,79.0542,81.0699,83.0491,85.0648,91.0542,93.0699,95.0491,95.0855,97.0648,105.0699,107.0855,115.0542,117.0699,119.0855,123.0441,125.0961,129.0699,131.0855,133.0648,141.0699,145.0648,147.0441,147.0804,149.0597,157.0648,159.0804,160.0519,161.0597,163.039,163.0754,165.0182,169.0648,17...	0.11517624,0.07712986,0.04194374,0.83950311,0.03333933,0.06362187,0.05632679,0.0414323,0.12316996,0.09547069000000001,0.05216613,0.03311418,0.05767953000000001,0.23874918999999997,0.08008106,0.048326469999999996,0.05431912,0.08244436000000001,0.06034398999999999,0.10433745,0.04698007,0.11239486,0.13409495,0.04122061000...	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1	MBMQEIFVQACCCH	C18H22O5	C18H23O5	318.146224	319.1535	[M+H]+	Orbitrap	50	train	true
MassSpecGymID0000045	69.0699,81.0699,85.0648,95.0855,97.0648,107.0855,119.0855,123.0441,125.0961,131.0855,157.0648,161.0597,163.0754,165.0182,173.0597,175.039,175.0754,177.0546,177.091,185.0597,187.0754,189.0546,199.0754,201.091,203.0703,205.0495,205.0859,213.0546,213.091,215.0703,215.1067,217.0859,221.0808,225.091,227.0703,229.0859,231.06...	0.56160317,0.03325845,0.19034525,0.03720253,0.53663658,0.04195118,0.034563790000000004,0.04778627,0.07881597,0.03402794,0.05599088,0.0927099,0.03568194,0.08102861,0.03907539,0.04709516,0.09568999,0.09387651,0.042202,0.52230592,1.0,0.31527902999999996,0.07312277,0.051933049999999994,0.63927841,0.06441401,0.1905671299999...	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=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...	0.52033589,0.25099395,0.03957025,0.75867485,0.03402657,0.03448613,0.04264165,0.09199628,0.03241269,0.07042809,0.03582544,0.08733171,0.05041042,0.08524528,0.37837074000000004,1.0,0.27234010000000003,0.06396714,0.0514912,0.5104961,0.05445853,0.20678415,0.11905239,0.07542517,0.18082072,0.0418105,0.13259111,0.08043993,0.06...	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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/c2cc(O)cc(O)c2C(=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....	0.0003726083575364188,0.00043936636674482793,0.000453356252465211,0.0004715389980320781,0.00045468984702022017,0.00037943468299045553,0.0005608232667078265,0.0004545070505963488,0.0004902654669793116,0.00037980221987107376,0.00043269199140208724,0.0006621572183235982,0.0004260322617086573,0.0004407629497699491,0.000460...	CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1	MBMQEIFVQACCCH	C18H22O5	C18H23O5	318.146724	319.154	[M+H]+	Orbitrap	null	train	false
MassSpecGymID0000050	55.021,69.069,85.065002,95.069,97.065002,125.096001,185.059006,187.074005,189.057007,203.070999,231.065002,255.132004,265.122986,283.132996,301.144012,378.562012,383.170013,406.088989,420.662994,424.46701,462.22699,483.024994,499.865997,510.218994,520.937988,561.612,584.778015,593.208008,633.340027,633.971008,654.32202...	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-...	C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1	MBMQEIFVQACCCH	C18H22O5	C18H23O5	318.147724	319.155	[M+H]+	QTOF	null	train	false
MassSpecGymID0000052	109.0634,192.0642	0.043043043043043044,1.0	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	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	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	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	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	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	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	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	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	GIYROBMIPLLHQE	C22H23N5O4	C22H24N5O4	421.174424	422.1817	[M+H]+	Orbitrap	55	train	true
MassSpecGymID0000057	109.0634,192.0642	0.04441129,1.0	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	GIYROBMIPLLHQE	C22H23N5O4	C22H24N5O4	421.174424	422.1817	[M+H]+	Orbitrap	40	train	true
MassSpecGymID0000058	192.0642	1.0	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	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	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	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	C=CC(C)(C)C1(CC2NC(=O)/C(=C\c3cnc[nH]3)NC2=O)C(=O)N(O)c2ccccc21	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]2O[C@@H]2/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]2O[C@@H]2/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]2O[C@@H]2/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]2O[C@@H]2/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]2O[C@@H]2/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]2O[C@@H]2/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]2O[C@@H]2/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]2O[C@@H]2/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	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	HNMWDXUKPJZOQD	C18H16O9	C18H17O9	376.078824	377.0861	[M+H]+	Orbitrap	20	train	true
MassSpecGymID0000070	167.0339,169.0648,183.0441,185.0597,189.0546,197.0597,199.039,201.0546,211.039,213.0546,215.0703,216.0417,217.0495,225.0546,227.0339,228.0417,229.0495,231.0652,239.0339,239.0703,241.0495,242.0574,243.0652,244.0366,245.0444,253.0495,255.0652,256.0366,257.0444,257.0808,259.0601,260.0679,261.0757,267.0652,269.0444,270.052...	0.04904904904904905,0.03803803803803804,0.04604604604604605,0.035035035035035036,0.05005005005005005,0.08008008008008008,0.037037037037037035,0.036036036036036036,0.1041041041041041,0.04504504504504504,0.043043043043043044,0.04104104104104104,0.1061061061061061,0.16316316316316315,0.036036036036036036,0.161161161161161...	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	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	0.04004004004004004,0.037037037037037035,0.1061061061061061,0.3633633633633634,0.21521521521521522,0.03303303303303303,0.03903903903903904,0.04104104104104104,0.04004004004004004,0.31431431431431434,0.044044044044044044,0.044044044044044044,0.042042042042042045,1.0,0.45845845845845845,0.6496496496496497,0.0770770770770...	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	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	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	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	0.057057057057057055,0.36936936936936937,0.15015015015015015,0.15615615615615616,0.03803803803803804,0.03903903903903904,0.7587587587587588,0.45845845845845845,0.5885885885885885,0.06606606606606606,0.06106106106106106,0.23523523523523523,0.42242242242242245,0.08008008008008008,1.0,0.19519519519519518,0.362362362362362...	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	HNMWDXUKPJZOQD	C18H16O9	C18H17O9	376.078824	377.0861	[M+H]+	Orbitrap	30	train	true
MassSpecGymID0000074	167.0339,169.0648,183.0441,185.0597,189.0546,197.0597,199.039,201.0546,211.039,213.0546,215.0703,216.0417,217.0495,225.0546,227.0339,228.0417,229.0495,231.0652,239.0339,239.0703,241.0495,242.0574,243.0652,244.0366,245.0444,253.0495,255.0652,256.0366,257.0444,257.0808,259.0601,260.0679,261.0757,267.0652,269.0444,270.052...	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...	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	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	0.04191361,0.038277320000000004,0.10705187000000001,0.36423127,0.21654769999999998,0.0342656,0.040023920000000004,0.04288179,0.0419262,0.31576215,0.045194210000000005,0.045569290000000005,0.043304600000000006,1.0,0.45912486,0.6501826199999999,0.07865877,0.0797519,0.29611853,0.30922015999999997,0.8398302599999999,0.1453...	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	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	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	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	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	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	COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC3C[C@H](C(=O)O)O1	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	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	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	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	GJSSYQDXZLZOLR	C18H22N2O2	C18H23N2O2	298.167624	299.1749	[M+H]+	Orbitrap	40	train	true
MassSpecGymID0000081	239.1543,299.1754	0.2992992992992993,1.0	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	GJSSYQDXZLZOLR	C18H22N2O2	C18H23N2O2	298.167624	299.1749	[M+H]+	Orbitrap	20	train	true
MassSpecGymID0000082	72.0818,84.0817,96.0808,108.0808,114.0913,129.0699,130.0651,144.0808,154.0651,155.073,156.0808,156.1019,167.073,168.0808,169.0886,170.0964,179.0855,180.0808,181.0886,181.1012,182.0839,182.0964,183.0917,183.1043,184.0995,192.0808,193.0886,194.0964,196.1121,197.1073,198.1277,207.1043,208.1121,209.1073,210.1307,223.123,22...	0.05405405405405406,0.06306306306306306,0.06106106106106106,0.08108108108108109,0.04104104104104104,0.05305305305305305,0.09509509509509509,0.6456456456456456,0.29429429429429427,0.0990990990990991,0.15315315315315314,0.1091091091091091,0.3933933933933934,0.8838838838838838,0.08408408408408409,0.10710710710710711,0.060...	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	GJSSYQDXZLZOLR	C18H22N2O2	C18H23N2O2	298.167624	299.1749	[M+H]+	Orbitrap	55	train	true
MassSpecGymID0000083	239.1543,299.1754	0.1831831831831832,1.0	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	GJSSYQDXZLZOLR	C18H22N2O2	C18H23N2O2	298.167624	299.1749	[M+H]+	Orbitrap	10	train	true
MassSpecGymID0000084	72.0818,84.0817,96.0808,108.0808,114.0913,129.0699,130.0651,144.0808,154.0651,155.073,156.0808,156.1019,167.073,168.0808,169.0886,170.0964,179.0855,180.0808,181.0886,181.1012,182.0839,182.0964,183.0917,183.1043,184.0995,192.0808,193.0886,194.0964,196.1121,197.1073,198.1277,207.1043,208.1121,209.1073,210.1307,223.123,22...	0.05560964,0.06453013,0.06255567000000001,0.08207105,0.04295135,0.05435499,0.09695822,0.64645882,0.2956465,0.10085813999999999,0.15460937,0.11076409999999999,0.39409563,0.8849727199999999,0.08569837,0.10866896000000001,0.06158701,0.08480497,0.18557172000000002,0.05074605,0.09760751000000001,0.23848186999999998,0.375768...	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	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	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	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	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	GJSSYQDXZLZOLR	C18H22N2O2	C18H23N2O2	298.167624	299.1749	[M+H]+	Orbitrap	30	train	true
MassSpecGymID0000087	239.1543,299.1754	0.30047233,1.0	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	GJSSYQDXZLZOLR	C18H22N2O2	C18H23N2O2	298.167624	299.1749	[M+H]+	Orbitrap	20	train	true
MassSpecGymID0000088	239.1543,299.1754	0.18449349,1.0	CC(=O)O[C@H]1[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C[C@@H]1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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...	CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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...	0.0006488399999999999,0.0006776999999999999,0.00179204,0.00084009,0.00292069,0.00075198,0.00162421,0.0034549600000000004,0.00080912,0.047620420000000004,0.00062557,0.0007324899999999999,0.03505179,0.00065627,0.0008992,0.00079221,0.016518230000000002,0.00065833,0.00064959,0.01060393,0.0006438,0.00242646,0.00070625,0.001...	CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C	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...	0.000648839384794009,0.0006776980362161988,0.0017920357994572083,0.0008400905267424827,0.002920688909323698,0.0007519817035290308,0.0016242086754962857,0.003454964761547088,0.0008091151002642023,0.047620422255926574,0.0006255691400840455,0.0007324897104286644,0.03505178578726404,0.0006562713720147785,0.0008992033678913...	CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C	UQCSETXJXJTMKO	C34H59N3O9	C34H59N3NaO9	653.425782	676.415	[M+Na]+	Orbitrap	null	train	false
MassSpecGymID0000108	69.0335,71.0491,79.0542,83.0491,85.0284,95.0491,97.0648,99.0441,107.0491,109.0648,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,137.0597,141.0546,143.0855,145.0648,145.1012,147.0804,149.0597,149.0961,151.039,151.0754,153.0546,155.0855,157.1012,159.0804,161.0597,161.0961,163.0754,165.091,171.0804,173.0961,175.07...	0.06906906906906907,0.09009009009009009,0.036036036036036036,0.03403403403403404,0.057057057057057055,0.062062062062062065,0.05105105105105105,0.21621621621621623,0.07907907907907907,0.12012012012012012,0.09009009009009009,0.07507507507507508,0.16116116116116116,0.16316316316316315,0.08108108108108109,0.045045045045045...	CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1	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,...	0.04904904904904905,0.11011011011011011,0.0920920920920921,0.0970970970970971,0.07907907907907907,0.04504504504504504,0.06006006006006006,0.13913913913913914,0.1061061061061061,0.05305305305305305,0.1091091091091091,0.08008008008008008,0.11711711711711711,0.1891891891891892,0.07107107107107107,0.21521521521521522,0.184...	CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1	XGCUCFKWVIWWNW	C17H22O8	C17H23O8	354.130924	355.1382	[M+H]+	Orbitrap	50	train	true
MassSpecGymID0000110	69.0335,71.0491,85.0284,95.0491,97.0648,99.0441,107.0491,109.0648,119.0855,121.0648,123.0441,125.0597,131.0855,135.0804,137.0597,141.0546,145.1012,147.0804,149.0597,149.0961,151.039,151.0754,153.0546,157.1012,159.0804,161.0597,161.0961,163.0754,165.091,171.0804,173.0961,175.0754,175.1082,177.0546,177.091,179.0703,183.0...	0.05005005005005005,0.07607607607607608,0.06306306306306306,0.05005005005005005,0.03803803803803804,0.2772772772772773,0.06806806806806807,0.0960960960960961,0.05105105105105105,0.055055055055055056,0.13913913913913914,0.1781781781781782,0.056056056056056056,0.03903903903903904,1.0,0.057057057057057055,0.04604604604604...	CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1	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...	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....	CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1	XGCUCFKWVIWWNW	C17H22O8	C17H23O8	354.130924	355.1382	[M+H]+	Orbitrap	20	train	true
MassSpecGymID0000112	287.089,377.1207	0.044044044044044044,1.0	CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)C(=O)[C@@H](O)[C@]3(CO)[C@]1(C)[C@]21CO1	XGCUCFKWVIWWNW	C17H22O8	C17H22NaO8	354.130882	377.1201	[M+Na]+	Orbitrap	35	train	false

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MassSpecGym provides a dataset and benchmark for the discovery and identification of new molecules from MS/MS spectra. The provided challenges abstract the process of scientific discovery of new molecules from biological and environmental samples into well-defined machine learning problems.

MassSpecGym v1.5 update (WIP)

MassSpecGym v1.5 adds six files to this data repository:

data/MassSpecGym1.5.tsv — main dataset file. Schema is identical to v1 and content is nearly identical, except that the smiles column is re-standardized with rdkit.Chem.MolToSmiles(canonical=True) instead of the PubChem-standardized form used in v1.
data/auxiliary/MassSpecGym1.5.mgf — MGF export of the above for tools that prefer MGF over TSV.
data/molecules/MassSpecGym1.5_retrieval_candidates_mass.json — mass-filtered retrieval candidate pool. Same candidates as in v1 but with SMILES standardized using RDKit.
data/molecules/MassSpecGym1.5_retrieval_candidates_formula.json — formula-filtered retrieval candidate pool. Same candidates as in v1 but with SMILES standardized using RDKit.
data/molecules/MassSpecGym1.5_pretraining_molecules_2.5M_tani070.txt — approximately 2.5 million small-molecule SMILES intended as pretraining data, aggregated from DSSTox, HMDB, COCONUT, and MOSES. Every molecule has Tanimoto similarity < 0.7 to all MassSpecGym test molecules (4096-bit ECFP4). The first column is the SMILES; remaining columns list the on-bits of its 4096-bit ECFP4 fingerprint.
data/molecules/MassSpecGym1.5_pretraining_molecules_50M_tani070.txt — approximately 50 million small-molecule SMILES intended as pretraining data, sampled from ZINC and UniChem. Same filtering and format as above.

References

Please refer to the MassSpecGym GitHub page and the paper for details.

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MassSpecGym: A benchmark for the discovery and identification of molecules

Paper • 2410.23326 • Published Oct 30, 2024 • 1