precursor_mz float32 45 2.68k | precursor_charge int32 -2 3 | mzs listlengths 5 512 | intensities listlengths 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 |
456.097992 | 1 | [
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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 |
633.399719 | 1 | [
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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 |
328.029999 | -1 | [
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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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0.01099... | 35HCD | ESI-QFT | false | COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O | [M+K]+ | Furofuranoid lignans |
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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291.089996 | 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 | [
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1,
0.22300000488758087,
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] | 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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8... | [
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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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... | [
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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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137.0229949951... | [
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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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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 | [
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61.028411865234375... | [
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0.003847691463306... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCC#CCCCCC(=O)O | [M+H]+ | Unsaturated fatty acids |
449.254486 | -1 | [
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... | [
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0.0005000000237487257,
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... | 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 | [
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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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0.5159325003623962,
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 | [
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299.02099609375,
300.0299987792969,
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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,
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43.01784133911133,
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... | [
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0.04787304252386093,
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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 | [
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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 | [
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425.1244201660156,
... | [
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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 | [
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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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62.9900016784668,... | [
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0.0149999996... | 65HCD | ESI-QFT | false | c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2 | [M+H4N]+ | Furofuranoid lignans |
509.274506 | 1 | [
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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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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 | [
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10... | [
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0.2112112045288086,
0.03503503... | 6V | LC-ESI-QTOF | false | O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1 | [M+H]+ | Dibenzylbutyrolactone lignans |
391.11499 | 1 | [
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54.23404693... | [
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0.067398756... | null | ESI-QFT | false | COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O | [M+Na]+ | Linear diarylheptanoids |
493.155182 | 1 | [
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0.0738777220249176... | 10-20-40 | cfm-predict 4 | true | COc1c(OC2OC(C)C(O)C(O)C2O)cc(C(=O)O)c(C2OC(CO)C(O)C(O)C2O)c1O | [M+H]+ | null |
237.102203 | 1 | [
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1,
0.15299999713897705,
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] | 45HCD | ESI-QFT | false | NC(=O)N1c2ccccc2C=Cc2ccccc21 | [M+H]+ | Quinazoline alkaloids |
723.343384 | 1 | [
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0.031731866300... | 10-20-40 | cfm-predict 4 | true | C=C(COC1OC(C(CO)OC2OC(C(O)CO)C(O)C2O)C(O)C1O)C1CCC2(C)CC(OC3OC(C(O)CO)C(O)C3O)CC(C)=C2C1 | [M+H]+ | Cembrane diterpenoids |
827.320007 | 1 | [
288.15301513671875,
299.18499755859375,
378.18499755859375,
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271.096008 | 1 | [
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95.0491027... | [
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0.062748745083808... | null | Hybrid FT | false | COc1cc(O)cc2c1C(=O)CC(c1ccccc1)O2 | [M+H]+ | Flavanones |
269.174744 | 1 | [
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71.08553314208984,... | [
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0.05118929594... | 10-20-40 | cfm-predict 4 | true | COc1cc(CC(C)C(C)CO)cc(OC)c1OC | [M+H]+ | Dibenzylbutane lignans |
202.085403 | 1 | [
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1
] | 35 (nominal) | LC-ESI-ITFT | false | CCNc1nc(Cl)nc(NCC)n1 | [M+H]+ | null |
575.090027 | 1 | [
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878.46582 | 1 | [
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0.0530450828... | 10-20-40 | cfm-predict 4 | true | CC(C)CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC1COC(=O)CNC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC1=O | [M+H]+ | Cyclic peptides |
215.070267 | 1 | [
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0... | 10-20-40 | cfm-predict 4 | true | COC(=O)c1ccc2c(C=O)ccccc1-2 | [M+H]+ | null |
417.190002 | 1 | [
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] | null | Orbitrap | false | COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2 | [M+H]+ | Dibenzocyclooctadienes lignans |
255.101563 | 1 | [
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0.043999... | 65HCD | ESI-QFT | false | COc1ccc(C2CC(=O)c3ccccc3O2)cc1 | [M+H]+ | Flavanones |
239.082596 | -1 | [
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128.0141906738281... | [
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0.00540... | 10-20-40 | cfm-predict 4 | true | C=Cc1ncc(OC)c2c1[nH]c1ccc(O)cc12 | [M-H]- | Carboline alkaloids |
405.13913 | 1 | [
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0.173666179... | 10-20-40 | cfm-predict 4 | true | Oc1ccccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O | [M+H]+ | null |
697.28656 | -1 | [
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0.... | 10-20-40 | cfm-predict 4 | true | CC(=O)OC1CC2C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(OC(C)=O)C3(C)C(OC(C)=O)C(OC(C)=O)C(=C1C)C2(C)C | [M-H]- | Taxane diterpenoids |
174.056046 | -1 | [
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146.0247497... | [
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... | 10-20-40 | cfm-predict 4 | true | C1=NCCc2cc3c(cc21)OCO3 | [M-H]- | Amarylidaceae alkaloids |
114.054955 | 1 | [
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0.003986048977... | 10-20-40 | cfm-predict 4 | true | O=C1C=CC(O)CN1 | [M+H]+ | null |
437.233337 | -1 | [
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111.04515075683594... | [
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0.0465724095702... | 10-20-40 | cfm-predict 4 | true | C=C1CCC2(C)C(C)(C)C(OC(C)=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1 | [M-H]- | Simple coumarins |
589.262024 | 1 | [
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] | null | null | false | C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O | [M+Na]+ | Labdane diterpenoids |
89.096092 | 1 | [
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85.06478881835938,... | [
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1,
0.017491640523076057,
0.0031235... | 10-20-40 | cfm-predict 4 | true | CCC(C)(C)O | [M+H]+ | Fatty alcohols |
336.179993 | 1 | [
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321.100006103515... | [
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1,
0.15600000... | null | Orbitrap | false | CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23 | [M+H]+ | Pyrrolizidine alkaloids |
1,105.543579 | -1 | [
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0.37796124815940857,
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1,
0.030734026804566383,
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0.003095836378633976,
0.004038047511130571,
0.0026920316740870476,
0.... | 10-20-40 | cfm-predict 4 | true | CC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C=CC(C)C(C)C)CO)CC(O)C43)C2O)C(O)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1OC1OC(CO)C(O)C(O)C1O | [M-H]- | Ergostane steroids |
991.334778 | 1 | [
45.03348922729492,
47.04914093017578,
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61.028411865234375,
63.04405975341797,
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... | [
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0.6366760730743408,
... | 10-20-40 | cfm-predict 4 | true | OCC1OC(OC2(COC3(COC4(COC5(COC6(CO)OC(CO)C(O)C6O)OC(CO)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O | [M+H]+ | Polysaccharides |
297.170746 | -1 | [
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39.02402114868164,
41.039669036865234,
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75.04515075683594... | [
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0.0017572118667885661,
0.02054961770772934,
0.00439302995800972,
0.008493... | 10-20-40 | cfm-predict 4 | true | COC(=O)C1=CC2C(C(C)CO)CCC(O)(CO)C2CC1 | [M-H]- | Cadinane sesquiterpenoids |
706.40033 | 1 | [
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111.116... | [
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0.1791791766881942... | 35(NCE) | LC-ESI-ITFT | false | CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O | [M+H]+ | Open-chain polyketides |
591.171936 | -1 | [
151.0111846923828,
211.03892517089844,
212.03762817382812,
239.0324249267578,
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283.0622863769531,
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1,
0.1601601541042328,
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0.18318317830562592,
0.014014014042913914,
0.005005004815757275,
0.007007007021456957
] | 6V | LC-ESI-QTOF | false | COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)cc1 | [M-H]- | Flavones |
253.087021 | -1 | [
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107.05023956298828,
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165.0709686279297... | [
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0... | 10-20-40 | cfm-predict 4 | true | COC(=O)c1ccc2c(C)cc3occ(C)c3cc1-2 | [M-H]- | null |
471.346893 | 1 | [
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41.03858184814453,
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83.04914093017578,... | [
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0.0021849239710718393,
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0.159201... | 10-20-40 | cfm-predict 4 | true | CC1(C)CC2=C3C=CC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O | [M+H]+ | Oleanane triterpenoids |
343.186005 | 1 | [
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88.6693... | [
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0.... | null | Orbitrap | false | CCC(=O)N1CCCC1C(=O)O | [2M+H]+ | Dipeptides |
268.075104 | 1 | [
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... | [
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1,
0.011011010967195034,
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0.0690690... | 75% (nominal) | LC-ESI-QFT | false | Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C | [M+H]+ | null |
707.321472 | 1 | [
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... | [
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0.00140751781... | 10-20-40 | cfm-predict 4 | true | COC(=O)CC1C2(C)C3=C(C)C(c4ccoc4)CC3OC2C2OCC3(C)C(OC(=O)c4ccccc4)CC(OC(=O)C=Cc4ccccc4)C1(C)C23 | [M+H]+ | Limonoids |
237.184906 | 1 | [
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41.03858184814453,
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59.04914093017578,... | [
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0.007699999... | 10-20-40 | cfm-predict 4 | true | CCCCCCC=CC=CC=CCC(=O)OC | [M+H]+ | Wax monoesters |
526.228271 | 1 | [
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119.08499908447... | [
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0.075999997... | 45HCD | ESI-QFT | false | CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)C=Cc3ccc(O)cc3)C12 | [M+H4N]+ | Iridoids monoterpenoids |
247.179993 | 1 | [
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134.0964965820... | [
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0.009449179... | null | Hybrid FT | false | O=C1C=CCC2C3CCCN4CCCC(CN12)C34 | [M+H]+ | Quinolizidine alkaloids |
1,460.057739 | 1 | [
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55.054229736328125,
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... | [
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0.273091793060302... | 10-20-40 | cfm-predict 4 | true | CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCC | [M+H]+ | Glycerophosphoglycerophosphoglycerols |
151.039001 | -1 | [
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137.0186004638672,... | [
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1,
0.0... | null | Orbitrap | false | COc1cc(C=O)ccc1O | [M-H]- | Cinnamic acids and derivatives |
597.103821 | -1 | [
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109.... | [
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0.047934025... | 10-20-40 | cfm-predict 4 | true | COc1cc2c(=O)c3c(O)cc(O)cc3oc2c2c1OC(C)(C=Cc1c(O)cc3oc4c(O)cccc4c(=O)c3c1O)CO2 | [M-H]- | Plant xanthones |
381.201996 | 1 | [
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281.1... | [
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1,
0.018320754170417786,
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0.38... | null | Orbitrap | false | CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O | [M+H]+ | null |
276.170013 | 1 | [
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247.1210021... | [
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0.0049999... | 60 | Orbitrap | false | CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C | [M+H]+ | Pyrroloindole alkaloids |
771.465088 | 1 | [
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73.06478881835938,
75.08043670654297,... | [
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0.003... | 10-20-40 | cfm-predict 4 | true | CCCC(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(CC(C)C)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)OC1C | [M+H]+ | Ahp-containing cyclodepsipeptides |
301.112 | 1 | [
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0.00029433451709337... | null | Orbitrap | false | CCn1c(SCc2ccc(C)cc2)nc2c(=O)[nH]cnc21 | [M+H]+ | null |
357.206024 | 1 | [
41.03858184814453,
43.054229736328125,
51.02293014526367,
53.03858184814453,
55.01784133911133,
55.054229736328125,
57.03348922729492,
57.069881439208984,
65.03858184814453,
67.01783752441406,
67.05422973632812,
69.03349304199219,
69.06987762451172,
71.08553314208984,
73.02841186523438,
... | [
0.11884966492652893,
0.3027122914791107,
0.024873927235603333,
0.02439689263701439,
0.025282813236117363,
0.1676434576511383,
0.05179228633642197,
0.09513425081968307,
0.08879651129245758,
0.00899550225585699,
0.2969878613948822,
0.04218345507979393,
0.6163281798362732,
0.02446503937244415... | 10-20-40 | cfm-predict 4 | true | CC(C)=CCCC(C)=CCC=C(C)CC(=O)c1cc(C(=O)O)ccc1O | [M+H]+ | Merosesquiterpenoids |
495.495789 | 1 | [
29.0385799407959,
39.02293014526367,
41.03858184814453,
43.054229736328125,
45.069881439208984,
53.03858184814453,
55.054229736328125,
57.069881439208984,
59.08552932739258,
67.05422973632812,
69.06987762451172,
71.08553314208984,
73.01065063476562,
73.10118103027344,
81.06987762451172,
... | [
0.011761657893657684,
0.015803107991814613,
0.7774093151092529,
0.6679793000221252,
0.008756476454436779,
0.007461139932274818,
0.33699482679367065,
0.9628497362136841,
0.07528497278690338,
0.032020725309848785,
0.16647668182849884,
0.2360621690750122,
0.002072538947686553,
0.0293264240026... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCCCCCCCCCCCCC1CCCC(CCCC)S1 | [M+H]+ | Hydrocarbons |
235.169998 | -1 | [
51.125919342041016,
51.337791442871094,
51.441749572753906,
51.547943115234375,
51.86927795410156,
52.27055740356445,
52.618892669677734,
53.07344436645508,
53.351314544677734,
54.78725814819336,
55.16539001464844,
55.49129867553711,
55.70763397216797,
55.82750701904297,
55.9071540832519... | [
0.0000831099969218485,
0.0000855999969644472,
0.0000936700016609393,
0.00008926000009523705,
0.0000922699982766062,
0.0000984900034382008,
0.00009411999781150371,
0.0000845199974719435,
0.00009470999793848023,
0.00008718000026419759,
0.00010574000043561682,
0.00008934999641496688,
0.00011467... | null | ESI-QFT | false | CC1=CC2C(CC1=O)C(C)CC(O)C2C(C)C | [M-H]- | Cadinane sesquiterpenoids |
568.429993 | 1 | [
27.038999557495117,
29.05299949645996,
39.047000885009766,
41.060001373291016,
43.042999267578125,
50.034000396728516,
51.047000885009766,
52.05400085449219,
53.06100082397461,
55.07400131225586,
57.0890007019043,
63.053001403808594,
65.06500244140625,
66.06999969482422,
67.0780029296875... | [
0.019999999552965164,
0.023000000044703484,
0.0560000017285347,
0.15199999511241913,
0.40400001406669617,
0.013000000268220901,
0.03700000047683716,
0.013000000268220901,
0.07400000095367432,
0.2280000001192093,
0.057999998331069946,
0.03099999949336052,
0.05999999865889549,
0.010999999940... | 3 kV | FAB-EBEB | false | CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C | [Cat]+ | Carotenoids (C40, β-β) |
609.181396 | 1 | [
43.01784133911133,
45.03348922729492,
47.04914093017578,
57.03348922729492,
59.012760162353516,
59.04914093017578,
61.028411865234375,
63.04405975341797,
71.01275634765625,
73.02841186523438,
75.04405975341797,
77.05970764160156,
87.04405975341797,
89.02332305908203,
89.05970764160156,
... | [
0.015412747859954834,
0.07803403586149216,
0.0037319003604352474,
0.061874907463788986,
0.002127183135598898,
0.03287804126739502,
0.006381549406796694,
0.0025003731716424227,
0.0019405881175771356,
0.016868188977241516,
0.03769219294190407,
0.00018659501802176237,
0.05545603856444359,
0.0... | 10-20-40 | cfm-predict 4 | true | COc1cc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c2c(c1O)C(=O)c1cc(C)ccc1C2=O | [M+H]+ | Anthraquinones and anthrones |
693.349182 | -1 | [
39.02402114868164,
41.00328826904297,
43.01893997192383,
44.998199462890625,
55.01893997192383,
56.998199462890625,
57.03459167480469,
59.013851165771484,
61.02949905395508,
68.99819946289062,
71.01384735107422,
72.99311828613281,
73.02950286865234,
75.00877380371094,
75.04515075683594,
... | [
0.02775639481842518,
0.11736472696065903,
0.27539053559303284,
0.06108218431472778,
0.20217342674732208,
0.0967625081539154,
0.09237038344144821,
0.13597464561462402,
0.018247678875923157,
0.004211002960801125,
0.057188138365745544,
0.001177269616164267,
0.18302014470100403,
0.079284586012... | 10-20-40 | cfm-predict 4 | true | COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(=O)C(O)C1O | [M-H]- | Cardenolides |
179.0578 | -1 | [
118.39299774169922,
120.01499938964844,
121.03099822998047,
121.3290023803711,
122.03700256347656,
124.55000305175781,
134.04600524902344,
134.8800048828125,
135.0240020751953,
136.04200744628906,
136.9250030517578,
136.97999572753906,
138.91900634765625,
140.6909942626953,
141.869995117... | [
0.03099999949336052,
0.029999999329447746,
0.01600000075995922,
0.014000000432133675,
0.859000027179718,
0.014999999664723873,
0.0689999982714653,
0.013000000268220901,
0.17499999701976776,
0.04699999839067459,
0.06800000369548798,
0.09099999815225601,
0.013000000268220901,
0.0309999994933... | 20 V | LC-ESI-QTOF | false | Cn1c(=O)c2[nH]cnc2n(C)c1=O | [M-H]- | Purine alkaloids |
313.17981 | 1 | [
31.017839431762695,
39.02293014526367,
41.03858184814453,
43.054229736328125,
55.01784133911133,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.04914093017578,
203.10665893554688,
215.10665893554688,
217.122314453125,
219.13795471191406,
227.10665893554688,
229.12231445312... | [
0.01623358391225338,
0.16864889860153198,
0.21481314301490784,
0.004509328864514828,
0.066738061606884,
0.13843639194965363,
0.0031565299723297358,
0.027055971324443817,
0.0013527986593544483,
0.03353813290596008,
0.05631024017930031,
0.08894650638103485,
0.01871371455490589,
0.02998703531... | 10-20-40 | cfm-predict 4 | true | CC1=CC2=CC(C)C(=O)C=CC(C)(C)C=C3OC2(C1)C(=O)C3C | [M+H]+ | Jatrophane diterpenoids |
441.430237 | 1 | [
29.0385799407959,
39.02293014526367,
41.03858184814453,
43.01784133911133,
43.054229736328125,
44.997108459472656,
45.03348922729492,
45.069881439208984,
47.012760162353516,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.08552932739258,
61.028411865234375,
63.0440597534179... | [
0.012151999399065971,
0.004283081740140915,
0.25065988302230835,
0.0268439669162035,
0.5368295311927795,
0.014841376803815365,
0.00517954071983695,
0.002490163780748844,
0.007072065491229296,
0.2502116560935974,
0.050151899456977844,
0.7150256633758545,
0.07470491528511047,
0.0083171473816... | 10-20-40 | cfm-predict 4 | true | CCCCCCCCCCCCCCCCCCCCCCCC(O)CCCC(=O)O | [M+H]+ | Hydroxy fatty acids |
473.362549 | 1 | [
95.0790023803711,
109.10399627685547,
119.0739974975586,
119.08499908447266,
121.10099792480469,
123.11000061035156,
133.10000610351562,
145.0959930419922,
145.10699462890625,
147.1199951171875,
155.36900329589844,
157.09800720214844,
159.12100219726562,
159.14500427246094,
161.134994506... | [
0.050999999046325684,
0.05900000035762787,
0.03700000047683716,
0.05299999937415123,
0.08399999886751175,
0.03700000047683716,
0.03700000047683716,
0.04100000113248825,
0.04100000113248825,
0.04100000113248825,
0.04100000113248825,
0.04100000113248825,
0.03500000014901161,
0.05099999904632... | 10 eV | LC-ESI-QTOF | false | CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C | [M+H]+ | Ursane and Taraxastane triterpenoids |
463.096985 | -1 | [
150.80999755859375,
178.83999633789062,
243.92999267578125,
270.92999267578125,
287.9100036621094
] | [
0.08379931002855301,
0.3051067292690277,
0.019134119153022766,
1,
0.0963602215051651
] | null | Ion Trap | false | CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O | [M-H]- | Flavonols |
463.123993 | 1 | [
60.53902816772461,
61.727901458740234,
62.02077102661133,
62.96717071533203,
180.51861572265625,
184.81796264648438,
258.053955078125,
286.046875,
301.0703430175781,
302.4352111816406,
463.123046875
] | [
0.00038007853436283767,
0.0004660151607822627,
0.00038718405994586647,
0.00040648962021805346,
0.00042713587754406035,
0.00041600834811106324,
0.0010441099293529987,
0.05234586074948311,
1,
0.0004796899447683245,
0.24613147974014282
] | null | Orbitrap | false | COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O | [M+H]+ | Flavones |
132.065994 | 1 | [
50.78593063354492,
53.78765869140625,
55.934661865234375,
57.03376007080078,
76.03933715820312,
77.29305267333984,
78.44123077392578,
86.06004333496094,
92.70401000976562,
95.75267028808594,
99.78739929199219,
110.59557342529297,
116.17854309082031,
121.2729263305664,
124.8727035522461,
... | [
0.006000000052154064,
0.006000000052154064,
0.010999999940395355,
0.36400002241134644,
1,
0.006000000052154064,
0.006000000052154064,
0.013000000268220901,
0.007000000216066837,
0.007000000216066837,
0.006000000052154064,
0.006000000052154064,
0.007000000216066837,
0.007000000216066837,
... | null | Orbitrap | false | CCC(=O)NCC(=O)O | [M+H]+ | Branched fatty acids |
131.106659 | 1 | [
27.022930145263672,
29.00218963623047,
31.017839431762695,
39.02293014526367,
41.03858184814453,
43.054229736328125,
44.997108459472656,
45.03348922729492,
45.069881439208984,
47.012760162353516,
55.01784133911133,
55.054229736328125,
57.03348922729492,
57.069881439208984,
59.01276016235... | [
0.0013333333190530539,
0.0017999999690800905,
0.0010333333630114794,
0.0027666667010635138,
0.12226666510105133,
1,
0.010833333246409893,
0.003966666758060455,
0.0075333332642912865,
0.002033333294093609,
0.009100000374019146,
0.06239999830722809,
0.0063333334401249886,
0.04560000076889992... | 10-20-40 | cfm-predict 4 | true | CCCOC(=O)C(C)C | [M+H]+ | Wax monoesters |
419.171143 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
45.03459167480469,
49.00836944580078,
51.02402114868164,
57.07096862792969,
59.013851165771484,
61.02949905395508,
73.02950286865234,
83.05023956298828,
85.06588745117188,
87.08154296875,
95.01384735107422,
97.02950286865234,
99... | [
0.6070569753646851,
0.04540625214576721,
0.006430688314139843,
0.0006710283341817558,
0.0011742996284738183,
0.0011742996284738183,
0.004529441241174936,
1,
0.0003914332191925496,
0.00335514172911644,
0.0011742996284738183,
0.000615109340287745,
0.000615109340287745,
0.0017334899166598916,... | 10-20-40 | cfm-predict 4 | true | CCC(C)C1(O)OC2CC3(C)OC(=CC3=O)C(COC(C)=O)=CC3OC(=O)C1(C)C32 | [M-H]- | null |
169.077118 | -1 | [
39.02402114868164,
50.00362014770508,
52.01927185058594,
63.02402114868164,
66.03491973876953,
77.0396728515625,
78.03491973876953,
87.02401733398438,
89.0396728515625,
91.0553207397461,
92.05056762695312,
102.03491973876953,
103.03016662597656,
104.05056762695312,
111.02401733398438,
... | [
0.02571260742843151,
0.017411107197403908,
0.012819571420550346,
0.009550396353006363,
0.14861886203289032,
0.004995591938495636,
0.033205993473529816,
0.00003673229366540909,
0.02795327641069889,
0.04091977700591087,
0.2207978218793869,
0.10112401098012924,
0.039230089634656906,
0.0526373... | 10-20-40 | cfm-predict 4 | true | Cc1ccc(-c2cccnc2)nc1 | [M-H]- | Pyridine alkaloids |
471.347992 | -1 | [
41.00328826904297,
43.01893997192383,
44.998199462890625,
47.013851165771484,
63.02402114868164,
65.0396728515625,
67.0553207397461,
69.03459167480469,
79.0553207397461,
81.07096862792969,
83.08661651611328,
149.06080627441406,
151.07644653320312,
153.09210205078125,
389.2697448730469,
... | [
0.004307588562369347,
0.005216220859438181,
0.03567221760749817,
0.0012115093413740396,
0.0032979976385831833,
0.00878344289958477,
0.003365303622558713,
0.008110381662845612,
0.009355544112622738,
0.019754333421587944,
0.0030287732370197773,
0.005990240722894669,
0.006259465124458075,
0.0... | 10-20-40 | cfm-predict 4 | true | C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(CO)C(O)C(C)(C)C5CCC43C)C12 | [M-H]- | Abeolupane triterpenoids |
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