Mercurial > repos > computational-metabolomics > sirius_csifingerid
view test-data/annotation_generic.tsv @ 9:8dac4cef0a22 draft default tip
"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit c2fc3de462ef4bd1a225c41624b094c3b5874736"
| author | computational-metabolomics |
|---|---|
| date | Wed, 16 Feb 2022 16:11:55 +0000 |
| parents | 4cbfd3d0a4c4 |
| children |
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name adduct rank formulaRank #adducts #predictedFPs ConfidenceScore CSI:FingerIDScore ZodiacScore SiriusScore molecularFormula adduct InChIkey2D InChI name smiles xlogp pubchemids links dbflags ionMass retentionTimeInSeconds id MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA [M+H]+ 1 1 1 1 0.26604529106484975 -118.22506236976034 N/A 23.3452897589273 C4H7NO [M+H]+ ABBZJHFBQXYTLU InChI=1S/C4H7NO/c1-2-3-4(5)6/h2H,1,3H2,(H2,5,6) MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA C=CCC(=O)N -0.100000001 541483;11105303 COCONUT:(CNP0292806);Natural Products:(UNPD154526);PubChem:(541483 11105303);SuperNatural:(SN00312732);ZINC bio:(ZINC02525865);PubChem class - bio and metabolites;PubMed 19963970 86.0606307983398 NaN 0_unknown_ MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA [M+H]+ 1 1 1 1 0.20971889099889915 -122.29555245689393 N/A 21.957862557474318 C4H9N [M+H]+ IOXXVNYDGIXMIP InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3 MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA CNCC=C 0.400000006 69391;37888249 NORMAN:(NS00035152);PubChem class - safety and toxic;PubChem:(69391 37888249);PubMed 67371074 72.0815277099609 NaN 0_unknown_ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA [M+H]+ 1 1 1 1 0.8516968844490043 -30.428891568077617 N/A 19.249416937845428 C2H6OS [M+H]+ IAZDPXIOMUYVGZ InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA CS(=O)C -0.600000024 679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578 HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO) 252096366 79.0218658447266 NaN 0_unknown_ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA [M+H]+ 1 1 1 1 0.8955620660537568 -41.80129625695348 N/A 14.61674883848477 C2H6OS [M+H]+ IAZDPXIOMUYVGZ InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA CS(=O)C -0.600000024 679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578 HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO) 252096366 79.0218811035156 NaN 0_unknown_ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA [M+H]+ 1 1 1 1 0.8320051497664187 -29.61962034150095 N/A 27.955014068311474 C2H6OS [M+H]+ IAZDPXIOMUYVGZ InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA CS(=O)C -0.600000024 679;75151;12206145;12264368;10103116;18594457;20151975;20719893;21022526;22345572;57247813;71309204;76973052;90811807;90817578 HMDB:(2151);PubChem class - food;Maconda:(CON00016);ZINC bio:(ZINC05224188);HSDB:(67-68-5);MeSH:(679);Plantcyc:(DMSO);PubMed;NORMAN:(NS00001957);Natural Products:(UNPD148866);PubChem:(679 75151 12206145 12264368 10103116 18594457 20151975 20719893 21022526 22345572 57247813 71309204 76973052 90811807 90817578);CHEBI:(28262);PubChem class - bio and metabolites;KEGG:(C11143);PubChem class - safety and toxic;PubChem class - drug;Biocyc:(DMSO) 252096366 79.0218887329102 NaN 0_unknown_