Mercurial > repos > computational-metabolomics > sirius_csifingerid
view test-data/generic.tsv @ 1:1db83da40c54 draft
"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit 50404776f09e28a752b4687b1a5b352bec8f0c18"
| author | computational-metabolomics |
|---|---|
| date | Thu, 19 Mar 2020 07:30:54 -0400 |
| parents | 9e6bf7278257 |
| children | 856b3761277d |
line wrap: on
line source
name inchikey2D inchi molecularFormula rank score name smiles xlogp pubchemids links MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 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) MZ:86.0606 | RT:1498 | XCMS_group:19 | file:1 | scan:NA 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) MZ:72.0815 | RT:1823 | XCMS_group:2 | file:1 | scan:NA 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) MZ:79.0219 | RT:177 | XCMS_group:9 | file:1 | scan:NA 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) MZ:79.0219 | RT:184 | XCMS_group:9 | file:1 | scan:NA 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) MZ:79.0219 | RT:212 | XCMS_group:9 | file:1 | scan:NA 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)