mzs stringlengths 5 4.62k | intensities stringlengths 3 5.4k | smiles stringlengths 4 141 | precursor_mz float64 58 1,000 | adduct stringclasses 9
values | collision_energy float64 | fold stringclasses 3
values |
|---|---|---|---|---|---|---|
125.0354232788086,151.0509033203125,198.077392578125,241.08367919921875 | 1.0,0.6844726204872131,0.09355401992797852,0.07639165222644806 | Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | 241.082447 | [M-H]- | null | train |
71.0138168334961,115.00360870361328 | 0.4114982783794403,1.0 | O=C(O)C=CC(=O)O | 115.003134 | [M-H]- | null | train |
84.04570007324219,109.04068756103516,127.05108642578125,128.0350341796875,145.06161499023438 | 0.003689694916829467,0.0978037640452385,0.6837309002876282,0.1014520451426506,1.0 | NC(=O)CCC(N)C(=O)O | 145.061317 | [M-H]- | null | train |
84.08231353759766,130.08692932128906 | 0.7870069146156311,1.0 | CC(C)CC(N)C(=O)O | 130.086804 | [M-H]- | null | train |
88.04019927978516,146.08160400390625,218.10240173339844 | 0.3840232789516449,0.06827984005212784,1.0 | CC(C)(CO)C(O)C(=O)NCCC(=O)O | 218.102848 | [M-H]- | null | train |
134.060791015625,178.0505828857422 | 0.30531197786331177,1.0 | O=C(O)CNC(=O)c1ccccc1 | 178.050418 | [M-H]- | null | train |
78.95913696289062,96.96949768066406,111.0199203491211,195.00596618652344,246.0176239013672,264.02716064453125,307.0331726074219 | 0.017606502398848534,0.010138984769582748,0.02287117764353752,1.0,0.002127133309841156,0.04866862669587135,0.40309369564056396 | O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1 | 307.033127 | [M-H]- | null | train |
123.04515075683594,167.03515625 | 0.038219284266233444,1.0 | O=C(O)C(O)c1ccc(O)cc1 | 167.034434 | [M-H]- | null | train |
107.05011749267578,151.03993225097656 | 0.10714610666036606,1.0 | COc1ccc(C(=O)O)cc1 | 151.039519 | [M-H]- | null | train |
144.0453643798828,188.0349884033203 | 0.08651237189769745,1.0 | O=C(O)c1cc(=O)c2ccccc2[nH]1 | 188.034768 | [M-H]- | null | train |
81.03475952148438,83.05030822753906,127.03996276855469,159.06617736816406 | 0.030853666365146637,1.0,0.16498497128486633,0.1255367547273636 | COC(=O)CCCCC(=O)O | 159.065734 | [M-H]- | null | train |
101.02462768554688,145.01429748535156 | 1.0,0.7399974465370178 | O=C(O)CCC(=O)C(=O)O | 145.013698 | [M-H]- | null | val |
107.05042266845703,151.0401153564453 | 1.0,0.8650930523872375 | O=C(O)Cc1ccccc1O | 151.039519 | [M-H]- | null | train |
77.03987121582031,105.03475952148438,107.05036163330078,136.0166015625,151.04005432128906 | 0.005195957142859697,0.002422879682853818,0.3551296591758728,0.01932602934539318,1.0 | COc1ccc(C(=O)O)cc1 | 151.039519 | [M-H]- | null | train |
95.0140380859375,99.00904083251953,103.00379180908203,111.00885009765625,113.0245132446289,117.01934814453125,129.0194854736328,150.0559844970703,157.01405334472656,175.02476501464844,308.0772399902344,326.0876159667969 | 0.06259561330080032,0.0083168288692832,0.023202266544103622,0.0019351005321368575,0.8851781487464905,0.005872856825590134,0.008439943194389343,0.03169398009777069,0.016561051830649376,1.0,0.057489849627017975,0.11841300129890442 | CC(=O)Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1 | 326.087592 | [M-H]- | null | train |
97.06616973876953,115.07656860351562,141.05580139160156,159.0663299560547 | 0.9034929871559143,0.14042724668979645,0.025530116632580757,1.0 | O=C(O)CCCCCC(=O)O | 159.065734 | [M-H]- | null | test |
97.0661392211914,115.07659149169922,141.05581665039062,159.0663299560547 | 0.03702458739280701,0.9951362609863281,0.17263780534267426,1.0 | CC(C)(CCC(=O)O)C(=O)O | 159.065734 | [M-H]- | null | train |
115.0766372680664,141.05580139160156,159.06640625 | 1.0,0.005059199407696724,0.8555290699005127 | CC(C)(CC(=O)O)CC(=O)O | 159.065734 | [M-H]- | null | train |
97.066162109375,115.07656860351562,141.05581665039062,159.06626892089844 | 0.5605599880218506,0.6020185351371765,0.06968466937541962,1.0 | CC(CCC(=O)O)CC(=O)O | 159.065734 | [M-H]- | null | train |
72.99329376220703,176.0353546142578,194.04583740234375 | 1.0,0.09072621911764145,0.20650844275951385 | O=C(NC(=O)C(O)O)c1ccccc1 | 194.045333 | [M-H]- | null | train |
121.05201721191406,133.01565551757812,164.0578155517578,296.0998229980469 | 0.012073373422026634,0.015403218567371368,1.0,0.1220349594950676 | CNc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 | 296.099494 | [M-H]- | null | train |
103.05547332763672,131.0503387451172,160.07675170898438,204.06642150878906 | 0.005778334103524685,0.002319961553439498,1.0,0.1456703394651413 | O=C(O)C=NC(=O)CCc1ccccc1 | 204.066068 | [M-H]- | null | test |
91.03028106689453,109.04084014892578,110.03600311279297,121.04086303710938,123.05628204345703,133.04002380371094,135.0199737548828,139.05142211914062,145.0403289794922,151.05152893066406,152.0464324951172,163.0511932373047,164.04623413085938,166.0614471435547,167.046142578125,169.061279296875,181.0618896484375,182.0567... | 0.025104407221078873,0.0861964225769043,0.09586694836616516,0.004391926806420088,0.004032215569168329,0.0017792591825127602,0.00789435300976038,0.003194947261363268,0.0023669421207159758,0.1207953616976738,0.8346987366676331,0.008453989401459694,0.004111208021640778,0.0019359574653208256,0.005118039436638355,0.00282623... | CC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1 | 284.08826 | [M-H]- | null | train |
108.02178955078125,123.04512786865234,152.011474609375,167.03485107421875 | 0.08187584578990936,0.041610680520534515,0.5711736083030701,1.0 | COc1cccc(C(=O)O)c1O | 167.034434 | [M-H]- | null | train |
74.02490234375,114.09256744384766,116.07171630859375,158.0822296142578 | 0.2965782582759857,0.01739235408604145,0.6396932601928711,1.0 | CC(C)CC(=O)NCC(=O)O | 158.081718 | [M-H]- | null | train |
109.0408706665039,127.05146789550781,128.03536987304688,145.0618896484375,202.08738708496094,219.11378479003906,245.09280395507812,263.1036376953125 | 0.012999131344258785,0.11755765229463577,0.023313406854867935,1.0,0.0017794148297980428,0.0026702070608735085,0.17440706491470337,0.16485536098480225 | NC(=O)CCC(N)C(=O)O | 145.061317 | [M-H]- | null | train |
74.02481842041016,96.0457992553711,110.06108093261719,112.07672882080078,138.0559844970703,156.0664520263672 | 0.14989565312862396,0.0027360825333744287,0.0045683360658586025,0.24606508016586304,0.00894725602120161,1.0 | CCC(C)C(=O)N=CC(=O)O | 156.066068 | [M-H]- | null | train |
74.02490997314453,112.0766830444336,156.0666046142578 | 0.6131443977355957,0.05333223566412926,1.0 | CC(C)CC(=O)N=CC(=O)O | 156.066068 | [M-H]- | null | train |
74.02488708496094,128.10806274414062,154.0880126953125,172.09776306152344 | 0.3140872120857239,0.016174986958503723,0.0012416566023603082,1.0 | CCCCCC(=O)NCC(=O)O | 172.097368 | [M-H]- | null | train |
169.01075744628906,197.00546264648438,215.01609802246094 | 0.038849033415317535,0.19346186518669128,1.0 | O=C(O)CC(O)(CC(=O)O)C(=O)O | 215.01622 | [M+Na]+ | null | train |
84.08072662353516,101.1076889038086,129.10232543945312,130.0862579345703,147.11273193359375 | 0.04928290843963623,0.0013419821625575423,0.09050167351961136,0.9465399980545044,1.0 | CC(N)(CCCN)C(=O)O | 147.113353 | [M+H]+ | null | train |
84.04415130615234,101.07068634033203,130.04959106445312,147.07603454589844 | 0.01907508075237274,0.01298996340483427,1.0,0.46451535820961 | NC(=O)CCC(N)C(=O)O | 147.076967 | [M+H]+ | null | train |
103.05465698242188,120.08130645751953,131.04966735839844,148.0770721435547,149.0604248046875,166.08700561523438 | 0.0023985435254871845,1.0,0.0303825531154871,0.0012113020056858659,0.036420632153749466,0.2744852900505066 | NC(Cc1ccccc1)C(=O)O | 166.086804 | [M+H]+ | null | test |
86.09619140625,114.09137725830078,132.10165405273438 | 1.0,0.010487176477909088,0.7007573843002319 | CC(C)CC(N)C(=O)O | 132.102454 | [M+H]+ | null | train |
72.04427337646484,90.05473327636719,98.02342987060547,116.03399658203125,156.10154724121094,166.0859375,174.11216735839844,184.0966033935547,202.10723876953125,220.11782836914062 | 0.03977031260728836,0.23820795118808746,0.03160754591226578,0.09677112847566605,0.02942950278520584,0.043949250131845474,0.14830514788627625,0.6953606605529785,0.031168844550848007,1.0 | CC(C)(CO)C(O)C(=O)NCCC(=O)O | 220.118498 | [M+H]+ | null | train |
58.064918518066406,72.08061218261719,75.0914306640625,112.11173248291016,129.13829040527344,146.1647186279297 | 0.030372561886906624,0.3111513555049896,0.12294872105121613,0.18714973330497742,0.4693412184715271,1.0 | NCCCCNCCCN | 146.165723 | [M+H]+ | null | train |
57.03343963623047,60.080570220947266,85.02813720703125,102.09100341796875,103.0385971069336,162.11204528808594 | 0.0060573238879442215,0.5641789436340332,0.0905633345246315,0.2701548635959625,1.0,0.642439067363739 | C[N+](C)(C)CC(O)CC(=O)[O-] | 162.113018 | [M+H]+ | null | val |
77.03862762451172,105.03323364257812,134.05975341796875,162.05491638183594,180.06521606445312 | 0.00427577318623662,1.0,0.04510629177093506,0.0075639113783836365,0.30923426151275635 | O=C(O)CNC(=O)c1ccccc1 | 180.066068 | [M+H]+ | null | train |
144.08056640625,161.10687255859375 | 1.0,0.2059493213891983 | NCCc1c[nH]c2ccccc12 | 161.107873 | [M+H]+ | null | test |
146.05894470214844,192.064208984375 | 1.0,0.6438643336296082 | O=C(O)Cc1c[nH]c2ccc(O)cc12 | 192.066068 | [M+H]+ | null | train |
144.04420471191406,162.05413818359375,172.03854370117188,190.04913330078125 | 0.11750368773937225,0.18264436721801758,0.23884499073028564,1.0 | O=C(O)c1cc(=O)c2ccccc2[nH]1 | 190.050418 | [M+H]+ | null | train |
153.0399627685547,285.08172607421875 | 1.0,0.9503819942474365 | O=c1[nH]c(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1 | 285.083509 | [M+H]+ | null | train |
111.04341888427734,115.07504272460938,143.06973266601562,161.08067321777344 | 0.23560255765914917,0.059898123145103455,1.0,0.021049173548817635 | COC(=O)CCCCC(=O)O | 161.081384 | [M+H]+ | null | train |
69.06961059570312,86.0961685180664,114.09124755859375,132.10165405273438 | 0.011715377680957317,1.0,0.0023405037354677916,0.8865043520927429 | CCCCC(N)C(=O)O | 132.102454 | [M+H]+ | null | train |
70.06485748291016,116.07025909423828,127.08622741699219,155.0811004638672,156.06521606445312,173.09130859375 | 0.07614351809024811,1.0,0.28793150186538696,0.06628444045782089,0.00762996356934309,0.020607465878129005 | NCC(=O)N1CCCC1C(=O)O | 173.092617 | [M+H]+ | null | train |
140.04525756835938,142.0608673095703,169.07186889648438,197.0667724609375 | 0.08639892190694809,0.014297139830887318,1.0,0.1658296287059784 | Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O | 197.067465 | [M+H]+ | null | train |
91.05370330810547,103.0534896850586,118.06490325927734,120.0804672241211,146.05987548828125,164.07029724121094,182.0806884765625 | 0.00813758373260498,0.0031670923344790936,0.07209272682666779,0.382637619972229,0.014090844430029392,1.0,0.0268662441521883 | NC(C(=O)O)C(O)c1ccccc1 | 182.081718 | [M+H]+ | null | train |
103.05377960205078,131.0487823486328,188.0702667236328,206.0810089111328 | 0.009973874315619469,1.0,0.003121360205113888,0.01897619292140007 | O=C(O)C=NC(=O)CCc1ccccc1 | 206.081718 | [M+H]+ | null | test |
95.08598327636719,155.14248657226562,257.1742858886719,316.2475891113281 | 0.00176904140971601,0.011614833027124405,0.1357935518026352,1.0 | CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | 316.248784 | [M+H]+ | null | train |
76.0390396118164,114.09105682373047,142.08578491210938,160.09657287597656 | 1.0,0.4315129220485687,0.5284838080406189,0.07730337977409363 | CC(C)CC(=O)NCC(=O)O | 160.097368 | [M+H]+ | null | train |
85.02816009521484,109.10104370117188,127.1113510131836,144.1007537841797,229.14324951171875,288.2167053222656 | 0.03044499084353447,0.0022533340379595757,0.014537202194333076,0.0032855537720024586,0.18796999752521515,1.0 | CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | 288.217483 | [M+H]+ | null | train |
110.07093811035156,138.06842041015625,156.07632446289062,192.07516479492188,210.08639526367188,223.11856079101562,233.1027069091797,251.11351013183594,269.1239929199219 | 0.23467248678207397,0.005586615763604641,1.0,0.005424410570412874,0.019975101575255394,0.40394845604896545,0.01440431084483862,0.6517807841300964,0.35907384753227234 | CC(=O)NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O | 269.12498 | [M+H]+ | null | train |
84.04405975341797,129.06536865234375,130.0495147705078,136.07522583007812,147.0758056640625,219.11239624023438,220.0962677001953,247.10719299316406,248.09124755859375,265.11773681640625 | 0.029841914772987366,0.09484301507472992,1.0,0.06200466677546501,0.038779884576797485,0.04473981633782387,0.029946312308311462,0.497909277677536,0.8859136700630188,0.012811585329473019 | NC(=O)CCC(NC(=O)Cc1ccccc1)C(=O)O | 265.118832 | [M+H]+ | null | train |
80.04905700683594,106.0648193359375,116.04943084716797,118.06484985351562,134.0597686767578,136.07470703125,144.04408264160156,147.09092712402344,149.0706329345703,157.0756378173828,162.05409240722656,164.07064819335938,165.1011199951172,175.08602905273438,193.0968475341797 | 0.0065272231586277485,0.04849540442228317,0.008661280386149883,0.1477578580379486,1.0,0.010488745756447315,0.02508487179875374,0.009528705850243568,0.16269221901893616,0.03502989560365677,0.02552579902112484,0.005054668989032507,0.005715500563383102,0.02442694827914238,0.15926088392734528 | CN1C(=O)C(O)CC1c1cccnc1 | 193.097703 | [M+H]+ | null | train |
71.0487289428711,85.02806854248047,144.10145568847656,155.06983947753906,173.08038330078125,232.15390014648438 | 0.022717606276273727,0.7571165561676025,0.03611386567354202,0.012372409924864769,1.0,0.7842739820480347 | CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C | 232.154883 | [M+H]+ | null | train |
55.053951263427734,76.0392837524414,83.04888153076172,112.07549285888672,140.07041931152344,158.0808868408203 | 0.12666679918766022,0.004506521858274937,0.7262117266654968,0.022519346326589584,0.1412055939435959,1.0 | CCC(C)C(=O)N=CC(=O)O | 158.081718 | [M+H]+ | null | train |
55.05392074584961,76.03883361816406,83.04885864257812,140.07037353515625,158.08082580566406 | 0.02539539523422718,0.003381352871656418,1.0,0.018004901707172394,0.49150848388671875 | CC(C)CC(=O)N=CC(=O)O | 158.081718 | [M+H]+ | null | train |
76.0390396118164,99.0801773071289,128.1063232421875,156.10154724121094,174.1121368408203 | 1.0,0.03960273787379265,0.06254300475120544,0.26372629404067993,0.30528169870376587 | CCCCCC(=O)NCC(=O)O | 174.113018 | [M+H]+ | null | train |
96.95867919921875,253.07298278808594 | 0.18584071099758148,1.0 | CCCCC(CCCC(=O)O)OS(=O)(=O)O | 253.0767 | [M-H]- | null | train |
122.98670196533203,123.09195709228516,129.7727508544922,152.9874725341797,152.9966583251953,168.03482055664062,168.0449981689453,171.10157775878906,198.80442810058594,224.0689239501953,242.0772705078125,243.0850067138672,279.23193359375,280.2349548339844,280.2615051269531,281.2377624511719,341.8033142089844,467.0199890... | 0.0065919579938054085,0.005932761821895838,0.005273566115647554,0.005932761821895838,0.0065919579938054085,0.02076466754078865,0.021094264462590218,0.005932761821895838,0.005273566115647554,0.07382992655038834,0.029004614800214767,0.005932761821895838,1.0,0.15161502361297607,0.0075807515531778336,0.0187870804220438,0.0... | CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C | 564.3295 | [M+FA-H]- | null | train |
89.02555847167969,119.03157043457031,122.20467376708984,131.03579711914062,149.0469207763672,149.0562744140625,172.1346435546875,191.05015563964844,221.06080627441406,223.03797912597656,223.05917358398438,224.043212890625,236.05023193359375,246.62364196777344,250.45359802246094,251.0323486328125,251.040283203125,252.02... | 0.007357327733188868,0.003976933658123016,0.003181546926498413,0.004175780341029167,0.003181546926498413,0.004175780341029167,0.003181546926498413,0.004374627023935318,0.0035792402923107147,0.018293894827365875,0.0035792402923107147,0.006363093852996826,0.003380393609404564,0.003380393609404564,0.003380393609404564,0.0... | O=C1c2ccccc2C(=O)c2c1ccc(COC1OC(COC3OCC(O)C(O)C3O)C(O)C(O)C1O)c2O | 593.1503 | [M+FA-H]- | null | val |
107.01380157470703,108.02313232421875,123.0451431274414,124.04827880859375,124.1467056274414,125.02436828613281,125.12055206298828,126.02790069580078,149.0239715576172,151.00338745117188,152.0088653564453,167.03500366210938,168.0375213623047,168.1517333984375 | 0.00944171566516161,0.0018520861631259322,0.7103832960128784,0.043926626443862915,0.0011502825655043125,0.057141855359077454,0.0015087607316672802,0.0031645738054066896,0.0030577618163079023,0.03138658031821251,0.0025714393705129623,1.0,0.07541680335998535,0.0016889647813513875 | CC(=O)c1c(O)cc(O)cc1O | 167.034485 | [M-H]- | null | test |
100.04743194580078,101.30529022216797,104.97520446777344,105.03517150878906,105.09272766113281,107.01380157470703,107.10834503173828,107.1361083984375,108.02056884765625,108.12751770019531,109.0225830078125,121.0282974243164,122.03783416748047,123.04499816894531,123.40211486816406,123.47676086425781,123.54019165039062,... | 0.003366681979969144,0.001026207348331809,0.001092451624572277,0.019154423847794533,0.001044650562107563,0.12277593463659286,0.0035969342570751905,0.001661725458689034,0.03376936912536621,0.0012749417219311,0.003858657320961356,0.016636522486805916,0.00581087963655591,1.0,0.001036573201417923,0.0011378043564036489,0.00... | CC(=O)c1c(O)cc(O)cc1O | 167.034485 | [M-H]- | null | test |
148.01612854003906,158.93727111816406,191.1105499267578,193.04269409179688,193.12261962890625,194.0416717529297,195.04043579101562,199.97865295410156,201.97573852539062,219.10482788085938,220.10855102539062,229.0228729248047,230.02085876464844,231.01358032226562,237.11380004882812,247.0297393798828,248.03671264648438,2... | 0.0015950852539390326,0.0013541216030716896,0.0013596623903140426,0.003622804069891572,0.00231915689073503,0.001653056126087904,0.0018557518487796187,0.002729276427999139,0.0010243909200653434,0.01224944181740284,0.002525502350181341,0.002243461087346077,0.0013609695015475154,0.002527040895074606,0.0030738639179617167,... | CCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(OC)c1C(=O)O | 511.131042 | [M-H]- | null | train |
119.0128402709961,126.99496459960938,127.99798583984375,128.99301147460938,154.98939514160156,155.9939727783203,156.98593139648438,190.96678161621094,191.96998596191406,192.09523010253906,192.1371612548828,192.96376037597656,234.95655822753906,235.96022033691406,236.95445251464844 | 0.014587603509426117,0.2681123912334442,0.019715702161192894,0.00537447864189744,0.2113010734319687,0.019586412236094475,0.002479427494108677,1.0,0.09762194007635117,0.0021306369453668594,0.0014782215002924204,0.03492029011249542,0.6373990178108215,0.07426970452070236,0.022992996498942375 | Cc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O | 234.954819 | [M-H]- | null | train |
100.0028076171875,119.01334381103516,119.14056396484375,120.01678466796875,126.9948959350586,127.76695251464844,127.99839782714844,128.1017608642578,128.17083740234375,128.99327087402344,154.9898223876953,155.10443115234375,155.1441192626953,155.9925994873047,190.96707153320312,191.09642028808594,191.97125244140625,192... | 0.0019115975592285395,0.07072262465953827,0.0015558925224468112,0.007488392759114504,1.0,0.0018179862527176738,0.07724445313215256,0.001827587140724063,0.0011704060016199946,0.018608154729008675,0.11930003017187119,0.003290722845122218,0.001302266144193709,0.008572522550821304,0.055163878947496414,0.0010275045642629266... | Cc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O | 234.954819 | [M-H]- | null | train |
109.06514739990234,133.06552124023438,151.07705688476562,152.07598876953125,177.05613708496094,177.2168731689453,178.0586700439453,179.0616455078125,195.06655883789062,196.00723266601562,196.0701141357422,196.19110107421875,197.0731658935547,243.04434204101562,244.04507446289062,245.04017639160156,377.11920166015625,37... | 0.001951690879650414,0.0023835913743823767,0.017076661810278893,0.0014975076774135232,0.07506272941827774,0.0014188973000273108,0.009372515603899956,0.0010112704476341605,0.5272268652915955,0.001390668679960072,0.053522247821092606,0.0015481156297028065,0.005467385519295931,0.010883006267249584,0.0021119818557053804,0.... | CCCc1cc(OC(=O)c2c(CCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O | 421.107036 | [M-H]- | null | train |
107.08600616455078,109.0658950805664,133.06552124023438,151.07626342773438,152.0801239013672,177.0560302734375,178.05909729003906,195.06642150878906,195.19012451171875,196.07003784179688,197.0714569091797,243.04336547851562,244.04652404785156,245.04046630859375,333.1266174316406,377.1175842285156,378.1202392578125,379.... | 0.0012168309185653925,0.001190170063637197,0.004657304845750332,0.018325824290513992,0.0016116093611344695,0.14063240587711334,0.013904239051043987,1.0,0.06601864844560623,0.1143297404050827,0.008416373282670975,0.018363848328590393,0.0034576239995658398,0.005633547902107239,0.0029273079708218575,0.006387524306774139,0... | CCCc1cc(OC(=O)c2c(CCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O | 421.107036 | [M-H]- | null | train |
109.0667724609375,133.0662841796875,151.0764617919922,152.07962036132812,177.0559539794922,178.05889892578125,179.0601806640625,195.06683349609375,196.0697479248047,197.0720977783203,243.04202270507812,244.047607421875,245.0426025390625,333.12994384765625,335.1277160644531,377.1146545410156,378.1217956542969,379.116119... | 0.001939977053552866,0.0035045018885284662,0.018175819888710976,0.001709834672510624,0.14317689836025238,0.013756138272583485,0.0013766890624538064,1.0,0.11133099347352982,0.010215705260634422,0.015632174909114838,0.002440124051645398,0.004114987328648567,0.0037797531113028526,0.0016935658641159534,0.005161210894584656... | CCCc1cc(OC(=O)c2c(CCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O | 421.107036 | [M-H]- | null | train |
119.04961395263672,119.08080291748047,133.0653533935547,135.04432678222656,147.079345703125,149.06085205078125,159.0462188720703,160.05152893066406,162.03152465820312,173.05999755859375,175.07449340820312,176.0443572998047,176.0752716064453,177.05474853515625,201.83392333984375,204.0402069091797,217.04702758789062,219.... | 0.00261119706556201,0.0010398637969046831,0.0049453675746917725,0.003713281825184822,0.0012936126440763474,0.0027164185885339975,0.0010211836779490113,0.0034286652226001024,0.001575539237819612,0.0012914026156067848,0.008781437762081623,0.0015796881634742022,0.0013342619640752673,0.007149790413677692,0.0013520584907382... | Cc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1 | 219.065155 | [M-H]- | null | train |
103.05365753173828,105.03360748291016,105.06969451904297,105.1393814086914,106.0403060913086,106.0746841430664,107.04940795898438,107.13430786132812,108.02027130126953,108.05193328857422,109.02937316894531,109.06625366210938,110.0302963256836,111.04424285888672,112.08275604248047,115.0540771484375,116.06217193603516,11... | 0.0030376471113413572,0.0069418130442500114,0.03467515856027603,0.0012416646350175142,0.003827589564025402,0.0041683753952383995,0.03433529660105705,0.001336822402663529,0.002207619370892644,0.005182271357625723,0.0038966897409409285,0.009377162903547287,0.0017589732306078076,0.005265549756586552,0.0010420458856970072,... | Cc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1 | 219.065155 | [M-H]- | null | train |
107.08326721191406,109.06598663330078,133.06517028808594,151.07550048828125,152.0770263671875,177.05514526367188,178.05978393554688,195.06581115722656,196.06886291503906,196.1984100341797,197.06991577148438,221.04151916503906,243.0410614013672,244.04177856445312,245.03904724121094,333.1256408691406,335.1186828613281,37... | 0.001270688371732831,0.0013178728986531496,0.003444721456617117,0.010635899379849434,0.0013308025663718581,0.08720923215150833,0.008088368922472,0.42514216899871826,0.04939902201294899,0.0010492983274161816,0.0038242279551923275,0.0013545516412705183,0.00812034122645855,0.0017011330928653479,0.0020488305017352104,0.007... | CCCc1cc(OC(=O)c2c(O)cc(OC)c(Cl)c2CCC)cc(O)c1C(=O)O | 421.10389 | [M-H]- | null | train |
107.08763122558594,109.06515502929688,133.06553649902344,151.0765380859375,152.07855224609375,177.0554656982422,178.05865478515625,179.0583038330078,195.06625366210938,196.0693817138672,197.07064819335938,221.04600524902344,243.0425567626953,244.0467987060547,245.04005432128906,333.12518310546875,334.1303405761719,335.... | 0.0011423119576647878,0.0019007131922990084,0.005934102460741997,0.0199965238571167,0.0016348115168511868,0.15376059710979462,0.01615992747247219,0.0011021869722753763,0.9718335270881653,0.11276764422655106,0.010137375444173813,0.002747949445620179,0.01358809694647789,0.0020670387893915176,0.0062004816718399525,0.00995... | CCCc1cc(OC(=O)c2c(O)cc(OC)c(Cl)c2CCC)cc(O)c1C(=O)O | 421.10389 | [M-H]- | null | train |
107.0870590209961,109.06568908691406,133.06558227539062,151.0763702392578,152.07948303222656,177.05523681640625,178.05885314941406,179.0641326904297,195.06622314453125,196.06918334960938,197.07034301757812,221.0448760986328,243.04275512695312,244.04808044433594,245.0399627685547,333.1251525878906,334.128173828125,335.1... | 0.0013268563197925687,0.0018472083611413836,0.004577826242893934,0.019051214680075645,0.0017376611940562725,0.16599680483341217,0.017719872295856476,0.001155027188360691,1.0,0.12001670151948929,0.010144401341676712,0.0019904382061213255,0.012001143768429756,0.0018695538165047765,0.0038307844661176205,0.0105743464082479... | CCCc1cc(OC(=O)c2c(O)cc(OC)c(Cl)c2CCC)cc(O)c1C(=O)O | 421.10389 | [M-H]- | null | train |
102.94438171386719,134.90206909179688,155.99928283691406,156.0803680419922,157.00360107421875,158.00082397460938,174.37002563476562,174.95619201660156,184.02871704101562,184.14378356933594,184.18551635742188,184.2460479736328,184.2877655029297,184.42152404785156,184.50054931640625,184.54393005371094,184.61724853515625,... | 0.0010700998827815056,0.0010441591730341315,0.045102767646312714,0.0023927295114845037,0.0031381272710859776,0.0011571859940886497,0.001956265652552247,0.0012645579408854246,0.33654382824897766,0.007626147009432316,0.00445812102407217,0.0021036798134446144,0.0023654461838304996,0.002023184671998024,0.001078743604011833... | CCCc1c(Cl)c(OC)cc(O)c1C(=O)O | 243.040948 | [M-H]- | null | train |
106.04310607910156,120.01893615722656,126.99580383300781,134.03602600097656,141.9816131591797,147.0436553955078,148.051513671875,149.0529327392578,155.99798583984375,157.00106811523438,157.99447631835938,163.07383728027344,169.00477600097656,170.01129150390625,183.02008056640625,184.02838134765625,185.03125,186.0255889... | 0.0011259495513513684,0.001331394538283348,0.0015381743432953954,0.0014292964478954673,0.005814612377434969,0.0014678651932626963,0.008467898704111576,0.001043761963956058,0.633868932723999,0.05653679743409157,0.013893433846533298,0.002333758631721139,0.009573953226208687,0.003586239879950881,0.0020223455503582954,1.0,... | CCCc1c(Cl)c(OC)cc(O)c1C(=O)O | 243.040948 | [M-H]- | null | train |
121.02935791015625,122.0328140258789,157.005859375,158.00909423828125,159.0030059814453,200.995361328125,201.99874877929688,202.9925537109375 | 0.26437094807624817,0.019565045833587646,1.0,0.08727045357227325,0.013978488743305206,0.9859481453895569,0.10215342789888382,0.014678283594548702 | Cc1c(Cl)c(O)cc(O)c1C(=O)O | 200.994219 | [M-H]- | null | test |
135.11785888671875,179.10792541503906,180.11082458496094,205.08721923828125,206.08984375,223.0971221923828,224.10060119628906,224.2320098876953,225.103759765625,429.1920166015625,430.1947326660156,431.1966552734375,431.3902893066406 | 0.0011770339915528893,0.016986185684800148,0.0029036158230155706,0.01832130365073681,0.0052350773476064205,1.0,0.16794387996196747,0.004593187011778355,0.013540721498429775,0.6912901997566223,0.30126747488975525,0.037572380155324936,0.0012652905425056815 | CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O | 429.194217 | [M-H]- | null | train |
135.1154327392578,137.09463500976562,179.10733032226562,180.1086883544922,205.08673095703125,206.09060668945312,223.09730529785156,224.1006317138672,225.1011199951172,429.19171142578125,430.1946105957031,430.4559020996094,431.19830322265625 | 0.0017718367744237185,0.0012769644381478429,0.014346594922244549,0.0026625513564795256,0.022506127133965492,0.00325423339381814,1.0,0.1709296554327011,0.013610359281301498,0.23669467866420746,0.1043568104505539,0.001273235073313117,0.014645922929048538 | CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O | 429.194217 | [M-H]- | null | train |
137.09596252441406,179.1077423095703,180.111572265625,205.0867462158203,206.09039306640625,223.09774780273438,223.23062133789062,224.10125732421875,225.1029052734375,429.1918640136719,430.1952819824219,431.19677734375 | 0.0012659807689487934,0.01813373900949955,0.0028874394483864307,0.029496487230062485,0.0049348678439855576,1.0,0.05770537257194519,0.17874719202518463,0.014334195293486118,0.07524887472391129,0.0337739922106266,0.004176399204879999 | CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O | 429.194217 | [M-H]- | null | train |
105.03472900390625,106.03788757324219,123.04489135742188,123.14335632324219,124.04833221435547,149.0241241455078,150.02685546875,151.03948974609375,151.1495361328125,152.04290771484375 | 0.02250373549759388,0.0013500703498721123,1.0,0.060851167887449265,0.05387500673532486,0.12625451385974884,0.008865364827215672,0.9887080788612366,0.06299659609794617,0.06345818936824799 | Cc1cc(O)c(C=O)c(O)c1 | 151.03907 | [M-H]- | null | train |
104.02459716796875,105.03475189208984,106.03807067871094,106.12784576416016,106.16728973388672,106.25544738769531,107.0144271850586,107.04817199707031,108.02165222167969,108.04942321777344,121.02965545654297,121.12894439697266,122.03329467773438,123.04495239257812,123.66273498535156,124.04814147949219,124.1504135131836... | 0.0015834582736715674,0.9600395560264587,0.05800322815775871,0.0016882200725376606,0.0010046919342130423,0.001014192821457982,0.006562412716448307,0.005626760423183441,0.001308328122831881,0.0012293217005208135,0.0295194610953331,0.001016211579553783,0.002364696701988578,1.0,0.0010767113417387009,0.056010570377111435,0... | Cc1cc(O)c(C=O)c(O)c1 | 151.03907 | [M-H]- | null | train |
100.11394500732422,105.03496551513672,105.07240295410156,119.04902648925781,120.05331420898438,121.63458251953125,133.02789306640625,133.05918884277344,133.13693237304688,134.0321502685547,163.0399169921875,163.11795043945312,163.1603546142578,164.04324340820312,164.09507751464844,177.01889038085938,177.21290588378906,... | 0.0016173248877748847,0.005071141757071018,0.00122251664288342,0.005487367045134306,0.0021563523914664984,0.0011305337538942695,0.021105216816067696,0.007099630311131477,0.0010405831271782517,0.004847833886742592,0.02574971877038479,0.0013661484699696302,0.0013348214561119676,0.00644503440707922,0.001078495173715055,1.... | COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O | 373.09523 | [M-H]- | null | train |
105.03214263916016,109.02899932861328,119.04975128173828,133.02880859375,134.03369140625,151.03919982910156,163.03933715820312,163.15408325195312,164.04318237304688,177.01895141601562,178.02195739746094,178.1376495361328,179.0247802734375,195.0658721923828,195.19039916992188,196.0699462890625,221.04762268066406,341.061... | 0.003449805546551943,0.0013998091453686357,0.0038109049201011658,0.009689830243587494,0.0019909562543034554,0.0016920435009524226,0.057407330721616745,0.0017505768919363618,0.007440780755132437,1.0,0.1180654913187027,0.003090465208515525,0.007212815340608358,0.14545728266239166,0.0035058115608990192,0.01902203448116779... | COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O | 373.09523 | [M-H]- | null | train |
105.03364562988281,105.13760375976562,106.03726196289062,109.02703094482422,116.93526458740234,119.0508041381836,121.1583480834961,130.13818359375,133.0283203125,133.0935821533203,134.02540588378906,147.7721710205078,154.07080078125,159.41966247558594,160.19102478027344,161.49740600585938,163.04022216796875,163.1375122... | 0.0020560736302286386,0.0014787712134420872,0.006869743578135967,0.003207568312063813,0.0010067574912682176,0.005680415313690901,0.0015770446043461561,0.0015202260110527277,0.02177613228559494,0.0020634166430681944,0.0019621567334979773,0.0019942952785640955,0.0010901151690632105,0.0030479812994599342,0.002431003144010... | COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O | 373.09523 | [M-H]- | null | train |
111.93899536132812,116.92178344726562,117.03983306884766,117.16596221923828,119.04557800292969,120.09516143798828,120.86700439453125,133.02610778808594,137.05979919433594,137.1121063232422,138.06265258789062,163.03883361816406,163.1297149658203,163.15145874023438,163.20849609375,164.03675842285156,174.62493896484375,17... | 0.00155415921472013,0.002055282238870859,0.0015970994718372822,0.0011785585666075349,0.0014432979514822364,0.0012900537112727761,0.0015672193840146065,0.0015245318645611405,0.012871499173343182,0.0020414397586137056,0.00270030926913023,0.033632535487413406,0.0016274411464110017,0.0010973921744152904,0.00126973784063011... | COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C=O | 373.094254 | [M-H]- | null | test |
119.05059814453125,137.06076049804688,138.06277465820312,163.03994750976562,164.04275512695312,181.0507354736328,181.17047119140625,182.05416870117188,183.05636596679688,209.04534912109375,210.048583984375,285.1119384765625,329.1026916503906,330.10528564453125,373.0928039550781,373.25921630859375,374.0965270996094,375.... | 0.002750848652794957,0.014226013794541359,0.002282621106132865,0.04276026412844658,0.006166290026158094,0.8590524196624756,0.051296431571245193,0.10274741798639297,0.005880651064217091,0.057563576847314835,0.007951019331812859,0.0018283461686223745,0.01191224716603756,0.003656974295154214,1.0,0.05759064853191376,0.2466... | COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C=O | 373.094254 | [M-H]- | null | test |
119.05155944824219,137.06076049804688,138.06466674804688,163.03981018066406,163.15309143066406,164.04345703125,181.0507354736328,182.05372619628906,183.05508422851562,191.0367889404297,209.04551696777344,210.0481414794922,285.1126708984375,329.10296630859375,330.1040954589844,373.0930480957031,374.09552001953125,375.10... | 0.003279533702880144,0.017419643700122833,0.002399986609816551,0.05519615858793259,0.0013969945721328259,0.007850667461752892,1.0,0.1198958232998848,0.006341471336781979,0.0010277793044224381,0.04815962538123131,0.006151210051029921,0.0026382359210401773,0.008448739536106586,0.0019321260042488575,0.391035258769989,0.09... | COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C=O | 373.094254 | [M-H]- | null | test |
119.04931640625,137.06101989746094,138.06301879882812,163.0399169921875,164.0431365966797,181.0507049560547,182.05377197265625,183.0554656982422,195.06617736816406,315.1221618652344,359.11334228515625,360.1167297363281,361.1191711425781 | 0.0022019718308001757,0.006752521265298128,0.0013002323685213923,0.0288089532405138,0.0047041079960763454,0.24388724565505981,0.03459462523460388,0.0016359020955860615,0.001009646919555962,0.0025618907529860735,1.0,0.23826712369918823,0.01918073371052742 | COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C | 359.116541 | [M-H]- | null | train |
119.04984283447266,137.06129455566406,138.0625457763672,163.0396270751953,163.15423583984375,164.04360961914062,181.05059814453125,182.0536651611328,182.1746826171875,182.2236785888672,183.05645751953125,195.06480407714844,315.12286376953125,316.1248779296875,359.1134033203125,360.1163024902344,361.1189270019531 | 0.0037132545839995146,0.01312717143446207,0.002126256236806512,0.06498246639966965,0.00191309314686805,0.010634017176926136,0.6179044246673584,0.08036205172538757,0.002104230457916856,0.0011225857306271791,0.004781671334058046,0.0017883267719298601,0.006272306200116873,0.0016347080236300826,1.0,0.2319371998310089,0.019... | COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C | 359.116541 | [M-H]- | null | train |
119.04975128173828,137.06057739257812,138.06365966796875,163.03982543945312,164.04293823242188,181.05087280273438,182.05369567871094,183.05589294433594,195.06777954101562,315.1236877441406,316.1229553222656,359.1134338378906,360.11627197265625,361.1185302734375 | 0.0036006211303174496,0.020562101155519485,0.0025071068666875362,0.1078781709074974,0.01628437452018261,1.0,0.11623362451791763,0.006671534851193428,0.0017484902637079358,0.0069822403602302074,0.0014818247873336077,0.6074389815330505,0.13662958145141602,0.011970029212534428 | COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C | 359.116541 | [M-H]- | null | train |
115.0158462524414,123.04409790039062,123.09671020507812,136.89024353027344,151.0390625,152.04286193847656,193.01560974121094,194.0153350830078,195.0301513671875,195.4156036376953,195.49081420898438,195.53277587890625,195.6197509765625,195.677490234375,195.73377990722656,196.0334930419922,196.15748596191406,196.21818542... | 0.0016174541087821126,0.016527818515896797,0.0014133782824501395,0.001057029003277421,0.010200481861829758,0.001489168033003807,0.006847986951470375,0.0013006646186113358,1.0,0.0024836016818881035,0.0020482181571424007,0.0014103986322879791,0.0016359699657186866,0.0014622206799685955,0.0016206372529268265,0.15970520675... | Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C=O)c(O)c1C(=O)O | 389.05011 | [M-H]- | null | train |
123.04399871826172,136.88922119140625,149.02593994140625,150.89317321777344,151.04246520996094,152.04312133789062,167.02996826171875,193.01412963867188,194.02163696289062,195.0302276611328,195.38101196289062,195.46701049804688,195.57083129882812,195.62371826171875,195.7661590576172,195.9401397705078,195.96763610839844,... | 0.009151746518909931,0.0013650208711624146,0.0022030940745025873,0.0017507970333099365,0.010287617333233356,0.003918079659342766,0.00127710762899369,0.0065354835242033005,0.00178531336132437,1.0,0.0024721052031964064,0.0017252688994631171,0.001620098715648055,0.0016223846469074488,0.001442123670130968,0.001765841036103... | Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C=O)c(O)c1C(=O)O | 389.05011 | [M-H]- | null | train |
109.09325408935547,123.04389953613281,130.84617614746094,149.02059936523438,151.04075622558594,151.1536102294922,151.89820861816406,152.040771484375,153.87728881835938,193.01736450195312,195.03048706054688,195.15574645996094,195.3485870361328,195.39688110351562,195.4929962158203,195.57846069335938,195.63304138183594,19... | 0.0011716540902853012,0.013946807943284512,0.0018152374541386962,0.0017829069402068853,0.028165418654680252,0.0012810659827664495,0.0013673907378688455,0.0038463957607746124,0.0013644640566781163,0.00748030561953783,1.0,0.024872850626707077,0.0035039319191128016,0.0016192866023629904,0.002722548320889473,0.002212813124... | Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C=O)c(O)c1C(=O)O | 389.05011 | [M-H]- | null | train |
100.97635650634766,116.61293029785156,116.91041564941406,117.17282104492188,119.04938507080078,119.14800262451172,119.18064880371094,119.20694732666016,119.23160552978516,119.28340911865234,119.36739349365234,119.4420166015625,119.47234344482422,119.59623718261719,119.71037292480469,119.7406005859375,119.78582763671875... | 0.002329693641513586,0.001358124427497387,0.0043861959129571915,0.002560062101110816,0.24891947209835052,0.005566078703850508,0.002792430343106389,0.002558669075369835,0.0016752311494201422,0.0013578785583376884,0.0010030519915744662,0.0013974832836538553,0.001744099659845233,0.0011900296667590737,0.0017359004123136401... | COC(=O)c1c(C)cc(O)c(C)c1O | 195.065956 | [M-H]- | null | train |
119.04903411865234,120.05388641357422,122.0367660522461,135.04354858398438,137.06027221679688,138.0636444091797,138.16627502441406,138.2052001953125,163.0392608642578,163.15188598632812,163.19277954101562,164.04405212402344,181.0503387451172,182.05364990234375,182.17726135253906 | 0.01198547426611185,0.0015377583913505077,0.01774686574935913,0.001730301883071661,1.0,0.08678670972585678,0.002259257948026061,0.0012244096724316478,0.09344802796840668,0.0025086714886128902,0.0010639938991516829,0.01017814688384533,0.9381953477859497,0.10605641454458237,0.0028689231257885695 | Cc1cc(O)c(C)c(O)c1C(=O)O | 181.048907 | [M-H]- | null | train |
201.14968872070312,202.15261840820312,203.15463256835938,385.2933349609375 | 1.0,0.14944404363632202,0.0074527813121676445,0.001421985449269414 | CCC(C)CC(C)C(O)C(C)C(=O)OC(C(C)CC(C)CC)C(C)C(=O)O | 385.292318 | [M-H]- | null | train |
101.4347915649414,103.73480987548828,104.0227279663086,106.56377410888672,110.99571990966797,112.98580169677734,113.4134292602539,113.98323059082031,114.00569915771484,114.78765106201172,114.93586730957031,115.30621337890625,119.16394805908203,127.10990905761719,127.13600158691406,128.94520568847656,129.99851989746094,... | 0.005898802075535059,0.0020689237862825394,0.0015736906789243221,0.0019307323964312673,0.001710380893200636,0.002274759579449892,0.0016980631044134498,0.004652907140552998,0.0024252606090158224,0.001517144963145256,0.0033958088606595993,0.007198048755526543,0.0020411445293575525,0.005310425069183111,0.00356518453918397... | CCC(C)CC(C)C(O)C(C)C(=O)OC(C(C)CC(C)CC)C(C)C(=O)O | 385.292318 | [M-H]- | null | train |
112.98738098144531,124.01557922363281,130.9966278076172,145.0142822265625,145.1228485107422,146.01686096191406,235.24761962890625,237.2184295654297,253.25265502929688,253.45553588867188,253.5146942138672,253.55587768554688,253.5908966064453,253.6808319091797,253.79537963867188,253.93441772460938,254.2566375732422,254.3... | 0.012680173851549625,0.0012533756671473384,0.004032134544104338,0.069796621799469,0.0015605015214532614,0.004874011967331171,0.0022265517618507147,0.0014048212906345725,0.20993217825889587,0.00265911384485662,0.0020107580348849297,0.0019507433753460646,0.0021785751450806856,0.0013108745915815234,0.0015139939496293664,0... | CCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)OC)C(=O)O | 401.250824 | [M-H]- | null | train |
101.02550506591797,111.00724792480469,112.98779296875,113.0885238647461,113.99098205566406,124.01679229736328,124.11585998535156,125.01962280273438,145.01348876953125,146.01934814453125,147.0196075439453,185.85475158691406,221.22694396972656,222.2298126220703,223.2084503173828,226.21958923339844,235.19439697265625,235.... | 0.0029973862692713737,0.0015185922384262085,0.04925473406910896,0.0010661297710612416,0.00272579537704587,0.06318749487400055,0.0011093133362010121,0.009135294705629349,0.08674288541078568,0.007742673624306917,0.0010969076538458467,0.0013566240668296814,0.012418643571436405,0.0042180148884654045,0.0013302480801939964,0... | CCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)OC)C(=O)O | 401.250824 | [M-H]- | null | train |
End of preview. Expand in Data Studio
UltraMS SpectraVerse dataset
A frozen, molecule-disjoint conversion of the SpectraVerse tandem mass spectral library, released by UltraMS. This is a data resource, not a standalone benchmark. The manuscript uses it as the spectrum source of the negative-ion structure-family evaluation (Figure 2c; 661 molecule-spectrum pairs after negative-ion selection and MoNA exclusion) and as one of the three structure-annotated sources (with MassSpecGym and MSnLib) for the contrastively enhanced UltraMS training, chemical-class evaluation and UltraAtlas reference spectra.
Contents
| file | description |
|---|---|
Spectraverse.csv |
464,346 spectra; columns mzs, intensities, smiles, precursor_mz, adduct, collision_energy, fold; 707,447,509 B, SHA-256 06e084501e91f92cc642c3d60de2863266ff3d0db958354a011e32851bef3976 |
splits/spectraverse_compound_split.csv |
42,308 exact SMILES → fold (train / validation / test) with n_spectra |
README.md, NOTICE.md, VERIFY.md, stats.json, SHA256SUMS |
documentation, attribution, verification and checksums |
Split
| fold | spectra | unique exact SMILES |
|---|---|---|
| train | 370,362 | 33,846 |
| validation | 47,825 | 4,231 |
| test | 46,159 | 4,231 |
The split unit is the exact SMILES string: every spectrum of a SMILES string lies in one fold and no string crosses folds (molecule/SMILES-disjoint 8:1:1). It is not formula-disjoint: structural isomers share a formula and formulas recur across folds.
Usage
import pandas as pd
base = "https://huggingface.co/datasets/dsadd4/UltraMS-Spectraverse-Dataset/resolve/v1.0.0/"
spectra = pd.read_csv(base + "Spectraverse.csv")
split = pd.read_csv(base + "splits/spectraverse_compound_split.csv")
test = spectra[spectra.fold == "test"]
Provenance and licence
The spectra are the public SpectraVerse library (SpectraVerse v1.0.1, Zenodo doi:10.5281/zenodo.17870921, CC BY 4.0; Gupta, Qiang, Chung, Herbst and Skinnider). UltraMS contributed the CSV representation, the frozen molecule-level split and the release. Released under CC BY 4.0; attribution to the SpectraVerse authors is required.
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