precursor_mz float32 45 2.68k | precursor_charge int32 -2 3 | mzs sequencelengths 5 512 | intensities sequencelengths 5 512 | collision_energy stringclasses 573 values | instrument_type stringclasses 74 values | in_silico bool 2 classes | smiles stringlengths 3 442 | adduct stringclasses 71 values | compound_class stringclasses 677 values |
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0.001744755078107118... | 10-20-40 | cfm-predict 4 | true | C=C(CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C | [M-H]- | Cholestane steroids |
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0.021663669... | 10-20-40 | cfm-predict 4 | true | CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC | [M-H]- | Triacylglycerols |
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377.19696 | -1 | [
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0.0061894869... | 10-20-40 | cfm-predict 4 | true | COC1CC2(CCC3(O2)C(C)CC2OC(=O)C4(C)C(=O)CCC3(C)C24)CO1 | [M-H]- | null |
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0.004480609670... | 10-20-40 | cfm-predict 4 | true | CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C | [M+H]+ | Ursane and Taraxastane triterpenoids |
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0.17976433038711... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C | [M+H]+ | Triacylglycerols |
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0.305814504... | 10-20-40 | cfm-predict 4 | true | CCCCCCCC(O)C(O)CCCCC(O)C1CCC(CCCCCCCCCCCCC2=CC(C)OC2=O)O1 | [M+H]+ | Acetogenins |
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0.4... | null | Orbitrap | false | CCCCCCCCC=CCCCCCCCC(=O)O | [M-H]- | Unsaturated fatty acids |
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0.0... | 10-20-40 | cfm-predict 4 | true | COC1=CC(=O)OC(CCc2ccccc2)C1O | [M+H]+ | Kavalactones and derivatives |
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0.00218543666414... | 10-20-40 | cfm-predict 4 | true | CC=C(C)C(=O)OC1CC(C)=CC(O)C2(C)C(OC(=O)C(C)=CC)CC(O)(C(C)C)C12 | [M-H]- | Daucane sesquiterpenoids |
765.236633 | 1 | [
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282.119965 | 1 | [
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0.... | 20 | LC-ESI-QTOF | false | Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N | [M+H]+ | Purine nucleos(t)ides |
991.868835 | 1 | [
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0.17711634933948517,... | 10-20-40 | cfm-predict 4 | true | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC | [M+H]+ | Triacylglycerols |
241.029999 | 1 | [
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289.119995 | 1 | [
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315.159088 | 1 | [
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0.3490000069... | 65HCD | ESI-QFT | false | C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3 | [M+H]+ | Furocoumarins |
447.128998 | 1 | [
150.05499267578125,
165.072998046875,
242.03199768066406,
242.052001953125,
246.13299560546875,
270.02099609375,
270.0320129394531,
285.0509948730469,
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286.06201171875
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0.05700000002980232,
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1,
0.22300000488758087,
0.03400000184774399
] | 40 | QTOF | false | COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1 | [M+H]+ | Flavones |
387.290466 | -1 | [
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57.03459167480469,
59.013851165771484,
65.0396728515625,
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8... | [
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0.02132701501250267,
0.003603870514780283,
0.00898... | 10-20-40 | cfm-predict 4 | true | C=CCCC=CC=C(C)CC(C)C=CC=CCC1OC(C)(O)C(C)C(O)C1C | [M-H]- | Open-chain polyketides |
417.227173 | 1 | [
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41.03858184814453,
43.01784133911133,
45.03348922729492,
47.04914093017578,
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... | [
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0.0031207529827952385,
0.5219... | 10-20-40 | cfm-predict 4 | true | C=C1C(=O)C23CC(OC(C)=O)C4C(C)(C)CCC(OC(C)=O)C4(C)C2=CC(O)C1C3 | [M+H]+ | Kaurane and Phyllocladane diterpenoids |
375.144928 | -1 | [
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96.95899963378906,
108.0199966430664,
109.02799987792969,
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137.0229949951... | [
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0.01899999938905239,
0.7929999828338623,
0.03799999877810478,
0.0359999... | 65HCD | ESI-QFT | false | COc1cc(C(O)C2COC(c3ccc(O)c(OC)c3)C2CO)ccc1O | [M-H]- | Furanoid lignans |
324.059204 | 1 | [
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43.027400970458984,
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0.010499999858438969,
0.00760000012... | 40 | LC-ESI-QTOF | false | Nc1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)n1 | [M+H]+ | null |
309.278809 | 1 | [
39.02293014526367,
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61.028411865234375... | [
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0.04482310637831688,
0.003847691463306... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCC#CCCCCC(=O)O | [M+H]+ | Unsaturated fatty acids |
449.254486 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
55.01893997192383,
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83.01384735107422,
85.02950286865234,
111.04515075683594,
... | [
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0.0005000000237487257,
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0.0019666666630655527,
0.00019999999494757503,
... | 10-20-40 | cfm-predict 4 | true | CCC(=O)OC1C(C)CC2(O)C(O)C(C)C=CC(C)(C)C(=O)CC(OC(C)=O)C(C)=CC12 | [M-H]- | Jatrophane diterpenoids |
1,303.596436 | -1 | [
29.039670944213867,
41.00328826904297,
43.01893997192383,
44.998199462890625,
47.013851165771484,
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71.013847351074... | [
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1,
0.006808480713516474,
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0.041... | 10-20-40 | cfm-predict 4 | true | CC=C(C)C(=O)OC1C(OC(C)=O)C2(CO)C(OC(C)=O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C | [M-H]- | Oleanane triterpenoids |
285.180878 | 1 | [
44.01308822631836,
46.02873992919922,
51.02293014526367,
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... | [
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0.005294176284223795,
0.12666067481040955,
0.5159325003623962,
0.03765... | 10-20-40 | cfm-predict 4 | true | CCOC(=O)C1(C(C)CC)NC(=O)C(C(C)CC)=NO1 | [M+H]+ | Miscellaneous alkaloids |
593.150635 | -1 | [
255.031005859375,
271.0260009765625,
283.02801513671875,
299.02099609375,
300.0299987792969,
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446.0880126953125,
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0.5299999713897705,
0.3540000021457672,
0.3179999887943268,
1
] | Ramp 5-60 V | LC-ESI-QTOF | false | CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O | [M-H]- | Flavonols |
237.112137 | 1 | [
27.022930145263672,
29.0385799407959,
41.00218963623047,
41.03858184814453,
43.01784133911133,
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61.064788818359375,
67.01783752441406,
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... | [
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0.012709073722362518,
0.025681549683213234,
... | 10-20-40 | cfm-predict 4 | true | CC(=O)c1ccc2c(c1)CC(C(C)(O)CO)O2 | [M+H]+ | null |
761.431824 | 1 | [
29.0385799407959,
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... | [
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0.04038257151842... | 10-20-40 | cfm-predict 4 | true | CC(CCC1(O)OC2CC3C4CCC5CC(O)C(O)C(OC6OCC(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O | [M+H]+ | Furostane steroids |
515.192505 | 1 | [
55.01784133911133,
57.03348922729492,
99.04405975341797,
131.0702667236328,
259.10772705078125,
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385.1295166015625,
399.1451721191406,
409.1295166015625,
411.1451721191406,
425.1244201660156,
... | [
0.011428571306169033,
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0.022464558482170105,
0.0007851690170355141,
0.10089422017335892,
0.05... | 10-20-40 | cfm-predict 4 | true | COC1=Cc2ccnc3c(-c4cnc5c6c(ccnc46)C=C(OC)C5(OC)OC)cnc(c23)C1(OC)OC | [M+H]+ | Isoquinoline alkaloids |
257.153595 | 1 | [
41.03858184814453,
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45.069881439208984,
55.054229736328125,
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105.0698776245117... | [
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0.0265158... | 10-20-40 | cfm-predict 4 | true | Cc1cc2c(O)c(O)cc(C)c2c2c1CCC(C)C2 | [M+H]+ | Phenanthrenes |
372.144165 | 1 | [
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56.04999923706055,
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62.01900100708008,
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62.9900016784668,... | [
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0.029999999329447746,
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0.050999999046325684,
0.010999999940395355,
0.0149999996... | 65HCD | ESI-QFT | false | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 | [M+H4N]+ | Furofuranoid lignans |
509.274506 | 1 | [
39.02293014526367,
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43.054229736328125,
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67.01783752441406,... | [
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0.083628... | 10-20-40 | cfm-predict 4 | true | C=C(C(O)CC(OC(=O)C(C)=CC)C(C)(C)O)C1CC2OC2(C)C(OC(=O)C(C)=CC)C1OC(C)=O | [M+H]+ | Bisabolane sesquiterpenoids |
323.165283 | -1 | [
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1... | [
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0.3445826768... | 10-20-40 | cfm-predict 4 | true | CC=Cc1ccc2c(c1)C(C)C(Cc1ccc(OC)c(OC)c1)O2 | [M-H]- | Neolignans |
297.11322 | -1 | [
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81.03459167480469,
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93... | [
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0.0085949180... | 10-20-40 | cfm-predict 4 | true | COc1cc(C=CC(=O)OCCc2ccccc2)ccc1O | [M-H]- | Cinnamic acids and derivatives |
299.127777 | 1 | [
77.0135269165039,
77.04042053222656,
79.04884338378906,
79.05423736572266,
79.20191955566406,
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80.05615234375,
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103.0570297241211,
105.06047058105469,
105.07171630859375,
106.07457733154297,
107.05050659179688,
10... | [
0.028028028085827827,
0.35835835337638855,
0.07307307422161102,
0.18818819522857666,
0.03903903812170029,
0.028028028085827827,
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0.051051050424575806,
0.060060061514377594,
0.041041042655706406,
0.2112112045288086,
0.03503503... | 6V | LC-ESI-QTOF | false | O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1 | [M+H]+ | Dibenzylbutyrolactone lignans |
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