precursor_mz
float32 53
2k
| precursor_charge
int32 -1
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| 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
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] | 5 | 49 | true | C=C1C(=O)OC2CC3(C)OC(C)(CC12)C(C)=CCC3O | [M-H]- | Germacrane sesquiterpenoids |
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] | 5 | 49 | true | O=C(N1CCc2cc3c(c4c2C1Cc1ccc2c(c1-4)OCO2)OCO3)N1CCc2cc3c(c4c2C1Cc1ccc2c(c1-4)OCO2)OCO3 | [M+H]+ | Aporphine alkaloids |
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1
] | 5 | 49 | true | COc1cc2c(OC)cc3c(c2cc1OC)N(C)C(CC(=O)CC1c2c4c(cc(OC)c2-c2cc(OC)c5cc(OC)c(OC)cc5c2N1C)OCO4)c1c2c(cc(OC)c1-3)OCO2 | [M-H]- | Isoquinoline alkaloids |
342.170013 | 1 | [
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1
] | 5 | 49 | true | COc1cc(O)cc2c1C(=O)C1OCc3c(ccc(O)c3O)C1O2 | [M+H]+ | null |
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503.177002 | -1 | [
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221.039993 | 1 | [
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] | 5 | 49 | true | CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC | [M-H]- | Glycerophosphocholines |
193.085922 | 1 | [
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239.200562 | 1 | [
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807.743591 | 1 | [
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1
] | 5 | 49 | true | O=C1Oc2cc(O)c(O)cc2C2C(c3ccc(O)c(O)c3)=C3c4cc(O)c(O)cc4C=CN3C12 | [M+H]+ | Pyrrole alkaloids |
167.107758 | -1 | [
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43.01893997192383,
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107.05023956298828,
107.08661651611328,
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165.09210205078125,
167.10775756835938
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1
] | 5 | 49 | true | CC1(C)C2CC(O)C1(C)CC2=O | [M-H]- | Camphane monoterpenoids |
147.044052 | 1 | [
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1
] | 5 | 49 | true | O=c1ccoc2ccccc12 | [M+H]+ | Chromones |
218.084534 | 1 | [
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] | 4 | 25 | false | CC(CS)C(=O)N1CCCC1C(=O)O | [M+H]+ | Dipeptides |
522.249756 | -1 | [
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1
] | 5 | 49 | true | CCCCCC1C=C(C)C(=O)C(OC)CCC=C(CC)C(=O)c2c(O)ccc3c(O)c(cc(O)c23)NC1=O | [M-H]- | Ansa macrolides |
389.195862 | 1 | [
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1
] | 5 | 49 | true | COc1cc(OC)c(C2CCC2c2cc(OC)c(OC)cc2OC)cc1OC | [M+H]+ | Minor lignans |
717.22998 | 1 | [
155.156005859375,
439.218994140625,
467.2149963378906,
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] | 14 | 37 | false | COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)N3CCc4[nH]c5c(Br)cccc5c4C3)C(C)C)c(=O)cc1C(NC(C)=O)CC2 | [M+H]+ | Phenethylisoquinoline alkaloids |
248.139359 | 1 | [
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] | 24 | 25 | false | NC(=O)CN1CC2CC(C1)c1cccc(=O)n1C2 | [M+H]+ | Pyridine alkaloids |
527.119507 | -1 | [
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755.240417 | -1 | [
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] | 5 | 49 | true | CCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)O | [M-H]- | Unsaturated fatty acids |
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] | 5 | 49 | true | CC=C(C)C1Oc2c(-c3ccccc3)c[nH]c(=O)c2C(OC)C1C | [M+H]+ | Pyridine alkaloids |
265.158386 | 1 | [
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181.029999 | 1 | [
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] | 5 | 49 | true | COc1cc(C2Oc3c(OC)cc4ccc(=O)oc4c3OC2C(=O)NCC(=O)c2c[nH]c3ccccc23)ccc1O | [M+H]+ | Coumarinolignans |
1,047.547974 | -1 | [
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] | 5 | 49 | true | C=CC1C2=CCOC(=O)C2=COC1OC1OC(CO)C(OC(=O)C=Cc2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2)C(O)C1O | [M+H]+ | Secoiridoid monoterpenoids |
Subsets and Splits