precursor_mz
float32 53
2k
| precursor_charge
int32 -1
2
| mzs
sequencelengths 5
512
| intensities
sequencelengths 5
512
| collision_energy
int32 0
86
| instrument_type
int32 0
50
| in_silico
bool 2
classes | smiles
stringlengths 3
289
| adduct
stringclasses 33
values | compound_class
stringclasses 677
values |
|---|---|---|---|---|---|---|---|---|---|
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] | 5 | 49 | true | CN1CCc2[nH]cnc2C1 | [M+H]+ | Imidazole alkaloids |
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] | 5 | 49 | true | O=c1c(O)cc(C2Oc3cc(O)cc(O)c3CC2O)cc2cc(O)c(O)c(O)c12 | [M+H]+ | Flavan-3-ols |
145.01297 | -1 | [
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429.015015 | -1 | [
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] | 5 | 49 | true | CC(C)=CC(=O)C=C(C)CCCC1=CC(=O)OC1 | [M-H]- | Homofarnesane sesquiterpenoids |
579.426636 | -1 | [
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] | 5 | 49 | true | C=C1C(OCC(C)C)C(OCCCCC)C(O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)C(O)C2C1OCCCCC | [M-H]- | Jatrophane diterpenoids |
203.039993 | 1 | [
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] | 33 | 31 | false | O=c1ccc2c(O)c3ccoc3cc2o1 | [M+H]+ | Furocoumarins |
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] | 5 | 49 | true | CC(=O)OCC1OC1(C)CCCC(C)CCCC(C)CCCC(C)C | [M-H]- | Phytane diterpenoids |
275.273315 | 1 | [
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275.092499 | -1 | [
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261.184906 | 1 | [
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] | 5 | 49 | true | CC1(C)CCCC2(C)c3ccc(O)cc3CC(O)C12 | [M+H]+ | Podocarpane diterpenoids |
441.082703 | -1 | [
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294.20639 | 1 | [
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471.346893 | 1 | [
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] | 5 | 49 | true | C=C(C)C(O)C1CC(C2CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CCC23C)C(O)O1 | [M+H]+ | Lanostane, Tirucallane and Euphane triterpenoids |
377.19696 | -1 | [
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1
] | 5 | 49 | true | COc1c(C(C)CO)cc2c(c1O)C13CCC(O)(OC1)C(C)(C)C3CC2O | [M-H]- | Icetexane diterpenoids |
381.181976 | -1 | [
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] | 5 | 49 | true | CCC12C=CC[N+]3([O-])CCC4(C(=Nc5cc(OC)ccc54)C(C(=O)OC)C1)C23 | [M-H]- | Aspidosperma type |
175.039993 | 1 | [
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] | 51 | 31 | false | COc1cc(C=O)ccc1O | [M+Na]+ | Cinnamic acids and derivatives |
403.211517 | 1 | [
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] | 5 | 49 | true | CCCCCCC(C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)OCC3C2(C)OC1=O | [M+H]+ | Fungal cyclic polyketides (Miscellaneous) |
342.154694 | 1 | [
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] | 59 | 17 | false | CC1C(=O)OC2CC[N+]3([O-])CC=C(COC(=O)C(C)(O)C1(C)O)C23 | [M+H]+ | Pyrrolizidine alkaloids |
337.164551 | 1 | [
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367.118713 | -1 | [
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] | 5 | 49 | true | CC(C)CC=CC(C)C1CCC2=C3CC(=O)C4(O)CC(O)CCC4(C)C3CCC21C | [M-H]- | Cholestane steroids |
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304.154297 | 1 | [
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829.219971 | 1 | [
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165.075745 | 1 | [
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325.140015 | 1 | [
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1
] | 5 | 49 | true | CCCCCCCCCC(=O)CCCCc1ccc(O)c(O)c1 | [M-H]- | Catechols with side chains |
Subsets and Splits