Mercurial > repos > computational-metabolomics > sirius_csifingerid

comparison test-data/generic.tsv @ 3:4cbfd3d0a4c4 draft

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"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit e4bc02f97a21da7556d1b76e5338ede3a9031fac"
author computational-metabolomics
date Wed, 02 Feb 2022 17:29:46 +0000
parents 856b3761277d
children
comparison
equal deleted inserted replaced
2:856b3761277d 3:4cbfd3d0a4c4
1 name adduct inchikey2D inchi molecularFormula rank score name smiles xlogp pubchemids links 1 name adduct name molecularFormula adduct most specific class level 5 subclass class superclass all classifications
2 MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA [M+H]+ HNJBEVLQSNELDL InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6) C4H7NO 1 -149.0988 MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA C1CC(=NC1)O 12025;3956071;10419134;12197590;12197592;18999930;20030003;20589568;58329813;90472990;91343693;101225382;101796586;123509162 HMDB:(2039);KNApSAcK:(38233);Natural Products:(UNPD211738);CHEBI:(36592);HSDB:(616-45-5);Plantcyc:(CPD-19607) 2 MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA [M+H]+ MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA C4H7NO [M+H]+ Carbonyl compounds Carbonyl compounds Organooxygen compounds Organic oxygen compounds Organic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities
3 MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA [M+H]+ MWFMGBPGAXYFAR InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3 C4H7NO 2 -169.83339 MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA CC(C)(C#N)O 6406;10486800;91131204 HMDB:(60427);Natural Products:(UNPD47968);CHEBI:(15348);HSDB:(75-86-5);KEGG:(C02659);Plantcyc:(2-HYDROXY-2-METHYLPROPANENITRILE) 3 MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA [M+H]+ MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA C4H9N [M+H]+ Amines Amines Organonitrogen compounds Organic nitrogen compounds Organic compounds; Organonitrogen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities
4 MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA [M+H]+ RWRDLPDLKQPQOW InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2 C4H9N 1 -136.14546 MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA C1CCNC1 31268;3613359;11062297;12196044;12196046;12196049;12196050;18440991;20463768;53660610;57608708;57608709;57608710;57750053;60135501;90927493;91312985 HMDB:(31641);Natural Products:(UNPD154562);CHEBI:(33135 52145);HSDB:(123-75-1);Plantcyc:(PYRROLIDINE);Biocyc:(PYRROLIDINE) 4 MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA [M+H]+ MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA C2H6OS [M+H]+ Sulfoxides Sulfoxides Organosulfur compounds Organic compounds; Organosulfur compounds; Sulfoxides; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
5 MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA [M+H]+ IAZDPXIOMUYVGZ InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 1 -75.82312 MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA CS(=O)C 679;75151;10103116;12206145;12264368;18594457;20151975;21022526;22345572;57247813;71309204;76973052;90811807;90817578 HMDB:(2151);Natural Products:(UNPD148866);CHEBI:(28262);Maconda:(CON00016);HSDB:(67-68-5);KEGG:(C11143);Plantcyc:(DMSO);Biocyc:(DOH-ISO-VAL DMSO) 5 MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA [M+H]+ MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA C2H6OS [M+H]+ Sulfonyls Sulfonyls Organosulfur compounds Organic compounds; Organosulfur compounds; Sulfonyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
6 MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA [M+H]+ IAZDPXIOMUYVGZ InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 1 -86.79175 MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA CS(=O)C 679;75151;10103116;12206145;12264368;18594457;20151975;21022526;22345572;57247813;71309204;76973052;90811807;90817578 HMDB:(2151);Natural Products:(UNPD148866);CHEBI:(28262);Maconda:(CON00016);HSDB:(67-68-5);KEGG:(C11143);Plantcyc:(DMSO);Biocyc:(DOH-ISO-VAL DMSO) 6 MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA [M+H]+ MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA C2H6OS [M+H]+ Sulfoxides Sulfoxides Organosulfur compounds Organic compounds; Organosulfur compounds; Sulfoxides; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities
7 MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA [M+H]+ IAZDPXIOMUYVGZ InChI=1S/C2H6OS/c1-4(2)3/h1-2H3 C2H6OS 1 -75.67854 MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA CS(=O)C 679;75151;10103116;12206145;12264368;18594457;20151975;21022526;22345572;57247813;71309204;76973052;90811807;90817578 HMDB:(2151);Natural Products:(UNPD148866);CHEBI:(28262);Maconda:(CON00016);HSDB:(67-68-5);KEGG:(C11143);Plantcyc:(DMSO);Biocyc:(DOH-ISO-VAL DMSO)