Mercurial > repos > computational-metabolomics > mspurity_averagefragspectra

annotate test-data/combineAnnotations_combined_annotations.tsv @ 6:52d48bcd3608 draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 2579c8746819670348c378f86116f83703c493eb"
author computational-metabolomics
date Thu, 04 Mar 2021 12:29:17 +0000
parents 96fba93b4c8a
children e98ae5c1f4e7
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
rev   line source
2
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
1 "grpid" "grp_name" "mz" "rt" "inchikey" "inchi" "inchikey" "inchikey1" "inchikey2" "inchikey3" "name" "exact_mass" "molecular_formula" "pubchem_cids" "kegg_cids" "kegg_brite" "kegg_drugs" "hmdb_ids" "hmdb_bio_custom_flag" "hmdb_drug_flag" "biosim_max_count" "biosim_hmdb_ids" "fragmentation_acquistion_num" "mean_precursor_ion_purity" "accession" "sirius_score" "sirius_wscore" "metfrag_score" "metfrag_wscore" "sm_score" "sm_wscore" "probmetab_score" "probmetab_wscore" "ms1_lookup_score" "ms1_lookup_wscore" "biosim_max_score" "biosim_wscore" "wscore" "rank" "adduct_overall"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
2 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)" "ONIBWKKTOPOVIA-UHFFFAOYSA-N" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "N" "DL-Proline" 115.063328534 "C5H9NO2" "614,25246272" "C16435" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 "CCMSLIB00000577898" "1.0" 0.2 0.9 0.18 0.87867085623127 0.263601256869381 0 0 0 0 1 0.25 0.893601256869381 1 "[M+H]+,M+H"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
3 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-AZXPZELESA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4+1" "ONIBWKKTOPOVIA-AZXPZELESA-N" "ONIBWKKTOPOVIA" "AZXPZELESA" "N" "" 116.066683369 "C5H9NO2" "10290769" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
4 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-N" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "N" "L-Pro" 115.063328534 "C5H9NO2" "145742,6971047" "C00148" "Compounds with biological roles [BR:br08001]" "D00035" "HMDB0000162" "True" "False" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
5 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GIZBTRSZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+2,2+2,3+2,4+2,5+2" "ONIBWKKTOPOVIA-GIZBTRSZSA-N" "ONIBWKKTOPOVIA" "GIZBTRSZSA" "N" "L-PROLINE, [U-14C]" 125.0795385 "C5H9NO2" "12210869" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
6 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GTTLGWSSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,4+1,6+1/t1?,4-" "ONIBWKKTOPOVIA-GTTLGWSSSA-N" "ONIBWKKTOPOVIA" "GTTLGWSSSA" "N" "SCHEMBL16945363" 119.07334984 "C5H9NO2" "118264374" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
7 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-HOSYLAQJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5+1" "ONIBWKKTOPOVIA-HOSYLAQJSA-N" "ONIBWKKTOPOVIA" "HOSYLAQJSA" "N" "DL-Proline-1-13C" 116.066683369 "C5H9NO2" "59340910" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
8 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IDEBNGHGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-IDEBNGHGSA-N" "ONIBWKKTOPOVIA" "IDEBNGHGSA" "N" "SCHEMBL18875607" 121.0771376 "C5H9NO2" "129148531" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
9 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IXBOUXNVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i4+1" "ONIBWKKTOPOVIA-IXBOUXNVSA-N" "ONIBWKKTOPOVIA" "IXBOUXNVSA" "N" "" 116.066683369 "C5H9NO2" "100915807" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
10 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JGTYJTGKSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i6+1" "ONIBWKKTOPOVIA-JGTYJTGKSA-N" "ONIBWKKTOPOVIA" "JGTYJTGKSA" "N" "L-Proline-15N" 116.06036343 "C5H9NO2" "71310239" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
11 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JRGPAWSWSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1" "ONIBWKKTOPOVIA-JRGPAWSWSA-N" "ONIBWKKTOPOVIA" "JRGPAWSWSA" "N" "L-Proline-13C5" 120.08010271 "C5H9NO2" "71309553" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
12 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-LCBCNYHZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i4+1" "ONIBWKKTOPOVIA-LCBCNYHZSA-N" "ONIBWKKTOPOVIA" "LCBCNYHZSA" "N" "" 116.066683369 "C5H9NO2" "76973027" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
13 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OUBTZVSYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1" "ONIBWKKTOPOVIA-OUBTZVSYSA-N" "ONIBWKKTOPOVIA" "OUBTZVSYSA" "N" "DL-Proline-4-13C" 116.066683369 "C5H9NO2" "16217530" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
14 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OZJLVGIFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-OZJLVGIFSA-N" "ONIBWKKTOPOVIA" "OZJLVGIFSA" "N" "" 118.0670731 "C5H9NO2" "16054089" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
15 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PEPZRWDSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-PEPZRWDSSA-N" "ONIBWKKTOPOVIA" "PEPZRWDSSA" "N" "" 118.0670731 "C5H9NO2" "10701817" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
16 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PMCDIQQISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1T/t1?,4-" "ONIBWKKTOPOVIA-PMCDIQQISA-N" "ONIBWKKTOPOVIA" "PMCDIQQISA" "N" "" 117.072 "C5H9NO2" "101592209" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
17 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PTQBSOBMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i6+1" "ONIBWKKTOPOVIA-PTQBSOBMSA-N" "ONIBWKKTOPOVIA" "PTQBSOBMSA" "N" "SCHEMBL10141185" 116.06036343 "C5H9NO2" "59340908" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
18 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QRTGCQPVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+2" "ONIBWKKTOPOVIA-QRTGCQPVSA-N" "ONIBWKKTOPOVIA" "QRTGCQPVSA" "N" "SCHEMBL3091437" 117.06657052 "C5H9NO2" "12210872" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
19 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-RHRFEJLCSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5+2" "ONIBWKKTOPOVIA-RHRFEJLCSA-N" "ONIBWKKTOPOVIA" "RHRFEJLCSA" "N" "L-Proline-UL-14C hydrochloride, >=98% (Radiochemical Purity, HPLC), aqueous ethanol solution" 117.06657052 "C5H9NO2" "16219853" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
20 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-N" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "N" "(2R)-pyrrolidin-1-ium-2-carboxylate" 115.063 "C5H9NO2" "8988,6971012" "C00763" "Compounds with biological roles [BR:br08001]" "" "HMDB0003411" "True" "False" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
21 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SETFFETJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2+1,5+1" "ONIBWKKTOPOVIA-SETFFETJSA-N" "ONIBWKKTOPOVIA" "SETFFETJSA" "N" "" 117.0700382 "C5H9NO2" "44557099" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
22 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SFIIULIVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i5-1" "ONIBWKKTOPOVIA-SFIIULIVSA-N" "ONIBWKKTOPOVIA" "SFIIULIVSA" "N" "AC1L9P11" 114.0747611 "C5H9NO2" "450588" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
23 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-TXZHAAMZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i5+1" "ONIBWKKTOPOVIA-TXZHAAMZSA-N" "ONIBWKKTOPOVIA" "TXZHAAMZSA" "N" "L-Proline-1-13C" 116.066683369 "C5H9NO2" "16217408" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
24 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VMGGCIAMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-VMGGCIAMSA-N" "ONIBWKKTOPOVIA" "VMGGCIAMSA" "N" "SCHEMBL18875489" 118.0670731 "C5H9NO2" "129148415" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
25 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VNFUZYCESA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i5+1" "ONIBWKKTOPOVIA-VNFUZYCESA-N" "ONIBWKKTOPOVIA" "VNFUZYCESA" "N" "D-Proline-1-13C" 116.066683369 "C5H9NO2" "71309447" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
26 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WAPLMMNXSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-WAPLMMNXSA-N" "ONIBWKKTOPOVIA" "WAPLMMNXSA" "N" "D-Proline-13C5,15N" 121.0771376 "C5H9NO2" "71751801" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
27 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WGGUOBTBSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i7+2" "ONIBWKKTOPOVIA-WGGUOBTBSA-N" "ONIBWKKTOPOVIA" "WGGUOBTBSA" "N" "" 117.06757353 "C5H9NO2" "58083591,123600984" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
28 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-XAFSXMPTSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1,2+1,3+1,4+1,5+1,6+1" "ONIBWKKTOPOVIA-XAFSXMPTSA-N" "ONIBWKKTOPOVIA" "XAFSXMPTSA" "N" "L-Proline-13C5,15N" 121.0771376 "C5H9NO2" "71310238" "" "" "" "" "" "" 33 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 1 0.25 0.45 2 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
29 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-O" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "O" "" 116.071153566 "C5H10NO2+" "5460775,68326741,135040994" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
30 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-ITEPJMEFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D/t3-,4+/m1" "ONIBWKKTOPOVIA-ITEPJMEFSA-N" "ONIBWKKTOPOVIA" "ITEPJMEFSA" "N" "" 116.06960528 "C5H9NO2" "10630463" "" "" "" "" "" "" 32 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
31 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KRGXXEMVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2?,4-" "ONIBWKKTOPOVIA-KRGXXEMVSA-N" "ONIBWKKTOPOVIA" "KRGXXEMVSA" "N" "" 116.07 "C5H9NO2" "25240454" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
32 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OFHXNXSMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D/t2-,4-" "ONIBWKKTOPOVIA-OFHXNXSMSA-N" "ONIBWKKTOPOVIA" "OFHXNXSMSA" "N" "" 116.06960528 "C5H9NO2" "10855425" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
33 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QOOYSLLASA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D/t3?,4-" "ONIBWKKTOPOVIA-QOOYSLLASA-N" "ONIBWKKTOPOVIA" "QOOYSLLASA" "N" "" 116.07 "C5H9NO2" "42621034" "" "" "" "" "" "" 32 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
34 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QYKNYGDISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i4D" "ONIBWKKTOPOVIA-QYKNYGDISA-N" "ONIBWKKTOPOVIA" "QYKNYGDISA" "N" "DL-Proline-2-d1" 116.06960528 "C5H9NO2" "59340909" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
35 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1" "ONIBWKKTOPOVIA-UHFFFAOYSA-O" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "O" "SCHEMBL20723608" 116.071153566 "C5H10NO2+" "5231966,77479960" "" "" "" "" "" "" 28 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9655 0.241375 0.441375 3 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
36 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-GDYNRSRVSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1T,2T/t1?,2?,4-" "ONIBWKKTOPOVIA-GDYNRSRVSA-N" "ONIBWKKTOPOVIA" "GDYNRSRVSA" "N" "3,4-bistritioproline" 119.079777033 "C5H9NO2" "12210873" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
37 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-HRCSTIOUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/t2-,4+/m1" "ONIBWKKTOPOVIA-HRCSTIOUSA-N" "ONIBWKKTOPOVIA" "HRCSTIOUSA" "N" "" 117.075882026 "C5H9NO2" "11499207" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
38 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JQZHSJCGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2T,4T/t2?,4-" "ONIBWKKTOPOVIA-JQZHSJCGSA-N" "ONIBWKKTOPOVIA" "JQZHSJCGSA" "N" "" 119.079777033 "C5H9NO2" "12210870" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
39 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PEPZRWDSSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m0/s1/i4+1,5+1,6+1" "ONIBWKKTOPOVIA-PEPZRWDSSA-O" "ONIBWKKTOPOVIA" "PEPZRWDSSA" "O" "" 119.07489813 "C5H10NO2+" "10701816" "" "" "" "" "" "" 27 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
40 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QDNHWIQGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D,2D" "ONIBWKKTOPOVIA-QDNHWIQGSA-N" "ONIBWKKTOPOVIA" "QDNHWIQGSA" "N" "SCHEMBL11723704" 117.075882026 "C5H9NO2" "88822950" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
41 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-RVQWGROCSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1T,2T" "ONIBWKKTOPOVIA-RVQWGROCSA-N" "ONIBWKKTOPOVIA" "RVQWGROCSA" "N" "SCHEMBL11719819" 119.079777033 "C5H9NO2" "88822544" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
42 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-O" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p+1/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-O" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "O" "D-prolinium" 116.071153566 "C5H10NO2+" "5460772" "" "" "" "" "" "" 27 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
43 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SRVZCWNMSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/t2?,4-" "ONIBWKKTOPOVIA-SRVZCWNMSA-N" "ONIBWKKTOPOVIA" "SRVZCWNMSA" "N" "" 117.076 "C5H9NO2" "25240677" "" "" "" "" "" "" 20 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
44 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-WRHOHBQNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D/t1?,2?,4-" "ONIBWKKTOPOVIA-WRHOHBQNSA-N" "ONIBWKKTOPOVIA" "WRHOHBQNSA" "N" "SCHEMBL11723699" 117.076 "C5H9NO2" "12210862" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9333 0.233325 0.433325 4 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
45 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DGLZGNQDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1-,2+,3-,4+/m1" "ONIBWKKTOPOVIA-DGLZGNQDSA-N" "ONIBWKKTOPOVIA" "DGLZGNQDSA" "N" "" 118.082158771 "C5H9NO2" "11051626" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
46 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FMMSUUDPSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D2" "ONIBWKKTOPOVIA-FMMSUUDPSA-N" "ONIBWKKTOPOVIA" "FMMSUUDPSA" "N" "3,3-dideuteroproline" 117.075882026 "C5H9NO2" "102187625" "" "" "" "" "" "" 23 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
47 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KIZNEYSQSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3D2,4D" "ONIBWKKTOPOVIA-KIZNEYSQSA-N" "ONIBWKKTOPOVIA" "KIZNEYSQSA" "N" "L-Proline-2,5,5-d3" 118.082158771 "C5H9NO2" "89872831" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
48 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-LTDLRDEHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i3D2,4D" "ONIBWKKTOPOVIA-LTDLRDEHSA-N" "ONIBWKKTOPOVIA" "LTDLRDEHSA" "N" "L-Proline-2,5,5-d3, 98 atom % D, 97%" 118.082158771 "C5H9NO2" "124202871" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
49 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OHMILCFJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1-,2+,3+,4+/m1" "ONIBWKKTOPOVIA-OHMILCFJSA-N" "ONIBWKKTOPOVIA" "OHMILCFJSA" "N" "" 118.082158771 "C5H9NO2" "25241136" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
50 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PPHVBSBQSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i3+1D2" "ONIBWKKTOPOVIA-PPHVBSBQSA-N" "ONIBWKKTOPOVIA" "PPHVBSBQSA" "N" "" 118.079236861 "C5H9NO2" "101255034" "" "" "" "" "" "" 25 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
51 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VSDVZINISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D/t1?,2?,3?,4-" "ONIBWKKTOPOVIA-VSDVZINISA-N" "ONIBWKKTOPOVIA" "VSDVZINISA" "N" "" 118.082 "C5H9NO2" "25240827" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.9032 0.2258 0.4258 5 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
52 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DYCDLGHISA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i/hD" "ONIBWKKTOPOVIA-DYCDLGHISA-N" "ONIBWKKTOPOVIA" "DYCDLGHISA" "N" "SCHEMBL2756286" 116.06960528 "C5H9NO2" "87431337" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
53 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FQXRHUMFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i/hD" "ONIBWKKTOPOVIA-FQXRHUMFSA-N" "ONIBWKKTOPOVIA" "FQXRHUMFSA" "N" "deutero-d-proline" 116.06960528 "C5H9NO2" "129689560" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
54 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-FVSUZMELSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hT" "ONIBWKKTOPOVIA-FVSUZMELSA-N" "ONIBWKKTOPOVIA" "FVSUZMELSA" "N" "" 117.071552784 "C5H9NO2" "54159348" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
55 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-YZRVCBOHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hD" "ONIBWKKTOPOVIA-YZRVCBOHSA-N" "ONIBWKKTOPOVIA" "YZRVCBOHSA" "N" "deuteroproline" 116.06960528 "C5H9NO2" "12210865" "" "" "" "" "" "" 19 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.875 0.21875 0.41875 6 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
56 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BYPYZUCNSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m0/s1" "ONIBWKKTOPOVIA-BYPYZUCNSA-M" "ONIBWKKTOPOVIA" "BYPYZUCNSA" "M" "L-prolinate" 114.055503502 "C5H8NO2-" "5460776" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
57 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SCSAIBSYSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1/t4-/m1/s1" "ONIBWKKTOPOVIA-SCSAIBSYSA-M" "ONIBWKKTOPOVIA" "SCSAIBSYSA" "M" "(2R)-pyrrolidine-2-carboxylate" 114.055503502 "C5H8NO2-" "5460773" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
58 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UHFFFAOYSA-M" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/p-1" "ONIBWKKTOPOVIA-UHFFFAOYSA-M" "ONIBWKKTOPOVIA" "UHFFFAOYSA" "M" "pyrrolidine-2-carboxylate" 114.055503502 "C5H8NO2-" "5460770" "" "" "" "" "" "" 10 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8621 0.215525 0.415525 7 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
59 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BFEYZEMLSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-BFEYZEMLSA-N" "ONIBWKKTOPOVIA" "BFEYZEMLSA" "N" "" 122.107265755 "C5H9NO2" "102351655" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
60 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BQNZLWMBSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i2D,4D/hD/t2?,4-" "ONIBWKKTOPOVIA-BQNZLWMBSA-N" "ONIBWKKTOPOVIA" "BQNZLWMBSA" "N" "d3-proline" 118.082158771 "C5H9NO2" "134818146" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
61 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BWEKNVLDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1+1D2,2+1D2,3+1D2,4+1D,5+1,6+1" "ONIBWKKTOPOVIA-BWEKNVLDSA-N" "ONIBWKKTOPOVIA" "BWEKNVLDSA" "N" "SCHEMBL18875490" 128.12107483 "C5H9NO2" "129148416" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
62 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-DHWWSWJHSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D,5+1" "ONIBWKKTOPOVIA-DHWWSWJHSA-N" "ONIBWKKTOPOVIA" "DHWWSWJHSA" "N" "" 127.12403993 "C5H9NO2" "101520009" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
63 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-IJDGHPMYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D,3D/t2?,3?,4-" "ONIBWKKTOPOVIA-IJDGHPMYSA-N" "ONIBWKKTOPOVIA" "IJDGHPMYSA" "N" "" 119.088435517 "C5H9NO2" "57616909" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
64 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-JUYFNQAYSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hTD" "ONIBWKKTOPOVIA-JUYFNQAYSA-N" "ONIBWKKTOPOVIA" "JUYFNQAYSA" "N" "SCHEMBL13117730" 118.077829529 "C5H9NO2" "59539825" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
65 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-KICNZHNUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i/hD2" "ONIBWKKTOPOVIA-KICNZHNUSA-N" "ONIBWKKTOPOVIA" "KICNZHNUSA" "N" "" 117.075882026 "C5H9NO2" "102018542" "" "" "" "" "" "" 12 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
66 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OHXCBXKRSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D,3D/t2-,3+,4-" "ONIBWKKTOPOVIA-OHXCBXKRSA-N" "ONIBWKKTOPOVIA" "OHXCBXKRSA" "N" "SCHEMBL12305730" 119.088435517 "C5H9NO2" "88901888" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
67 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OXZJVQSUSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D2,2+1D2,3+1D2,4+1D,5+1,6+1" "ONIBWKKTOPOVIA-OXZJVQSUSA-N" "ONIBWKKTOPOVIA" "OXZJVQSUSA" "N" "L-Proline-13C5,15N,2,3,3,4,4,5,5-d7, 98 atom % D, 98 atom % 15N, 99 atom % 13C, 95% (CP)" 128.12107483 "C5H9NO2" "124202790" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
68 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-OYYOGNGZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D2,3D2/t1-,4-" "ONIBWKKTOPOVIA-OYYOGNGZSA-N" "ONIBWKKTOPOVIA" "OYYOGNGZSA" "N" "SCHEMBL16945378" 120.094712263 "C5H9NO2" "118264386" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
69 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-PJDIGCCDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-PJDIGCCDSA-N" "ONIBWKKTOPOVIA" "PJDIGCCDSA" "N" "" 122.107265755 "C5H9NO2" "76974064" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
70 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QQTTXZKSSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+0D2,2+1D,3+1D,4+1,5+1,6+1/t2-,3+,4-" "ONIBWKKTOPOVIA-QQTTXZKSSA-N" "ONIBWKKTOPOVIA" "QQTTXZKSSA" "N" "SCHEMBL12305746" 124.09888975 "C5H9NO2" "88901902" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
71 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-QSBWZAQZSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+0D2,2+1D,3+1D,4+1,5+1,6+1/t2?,3?,4-" "ONIBWKKTOPOVIA-QSBWZAQZSA-N" "ONIBWKKTOPOVIA" "QSBWZAQZSA" "N" "" 124.099 "C5H9NO2" "57616916" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
72 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-SLJODTCNSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D2/t1-,2+,4+/m1" "ONIBWKKTOPOVIA-SLJODTCNSA-N" "ONIBWKKTOPOVIA" "SLJODTCNSA" "N" "SCHEMBL12305738" 119.088435517 "C5H9NO2" "88901895" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
73 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-UBBKNGMPSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D,2D,3D2/t1?,2?,4-" "ONIBWKKTOPOVIA-UBBKNGMPSA-N" "ONIBWKKTOPOVIA" "UBBKNGMPSA" "N" "" 119.088435517 "C5H9NO2" "57616954" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
74 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-VNEWRNQKSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D2,2D2,3D2,4D" "ONIBWKKTOPOVIA-VNEWRNQKSA-N" "ONIBWKKTOPOVIA" "VNEWRNQKSA" "N" "" 122.107265755 "C5H9NO2" "122164811" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
75 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-XQRIOMIJSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,2+1D,3+1D2,4+1,5+1,6+1/t1?,2-,4-" "ONIBWKKTOPOVIA-XQRIOMIJSA-N" "ONIBWKKTOPOVIA" "XQRIOMIJSA" "N" "SCHEMBL12305778" 125.10224459 "C5H9NO2" "88901909" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
76 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-ZYXKZDFDSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1+1D,2+1D,3+1D2,4+1,5+1,6+1/t1?,2?,4-" "ONIBWKKTOPOVIA-ZYXKZDFDSA-N" "ONIBWKKTOPOVIA" "ZYXKZDFDSA" "N" "" 125.102 "C5H9NO2" "57616951" "" "" "" "" "" "" 16 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.8485 0.212125 0.412125 8 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
77 12 "M116T48" 116.070597631071 47.7346706134597 "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" "InChI=1S/C2H6OS/c1-4(2)3/h1-2H3" "IAZDPXIOMUYVGZ-UHFFFAOYSA-N" "IAZDPXIOMUYVGZ" "UHFFFAOYSA" "N" "dimethyl sulfoxide" 78.01393599 "C2H6OS" "679" "C11143" "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" "D01043" "HMDB0002151" "True" "True" 2 "HMDB0002151" "277,343,409,410" 0.99 NA "0" 0 0.8 0.16 0 0 0 0 0 0 1 0.25 0.41 9 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
78 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-BBKVAIMGSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/i1D2,2D2,3D,4D/hD" "ONIBWKKTOPOVIA-BBKVAIMGSA-N" "ONIBWKKTOPOVIA" "BBKVAIMGSA" "N" "" 122.107 "C5H9NO2" "131698612" "" "" "" "" "" "" 17 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.7778 0.19445 0.39445 10 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
79 12 "M116T48" 116.070597631071 47.7346706134597 "ONIBWKKTOPOVIA-YIKKUXJFSA-N" "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/i1D2,2D2,3D,4D/hD/t3?,4-" "ONIBWKKTOPOVIA-YIKKUXJFSA-N" "ONIBWKKTOPOVIA" "YIKKUXJFSA" "N" "d7-proline" 122.107265755 "C5H9NO2" "129844038" "" "" "" "" "" "" 17 "HMDB0000162" "277,343,409,410" 0.99 NA "1.0" 0.2 0 0 0 0 0 0 0 0 0.7778 0.19445 0.39445 10 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
80 12 "M116T48" 116.070597631071 47.7346706134597 "DHMQDGOQFOQNFH-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)" "DHMQDGOQFOQNFH-UHFFFAOYSA-N" "DHMQDGOQFOQNFH" "UHFFFAOYSA" "N" "2-azaniumylacetate" 75.032 "C2H5NO2" "750,5257127" "C00037" "Compounds with biological roles [BR:br08001]" "D00011" "HMDB0000123" "True" "False" 7 "HMDB0000123" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 11 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
81 12 "M116T48" 116.070597631071 47.7346706134597 "HNJBEVLQSNELDL-UHFFFAOYSA-N" "InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)" "HNJBEVLQSNELDL-UHFFFAOYSA-N" "HNJBEVLQSNELDL" "UHFFFAOYSA" "N" "2-Pyrrolidinone" 85.05276385 "C4H7NO" "12025" "" "" "" "HMDB0002039" "True" "False" 2 "HMDB0002039" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 11 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
82 12 "M116T48" 116.070597631071 47.7346706134597 "QQZWEECEMNQSTG-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3" "QQZWEECEMNQSTG-UHFFFAOYSA-N" "QQZWEECEMNQSTG" "UHFFFAOYSA" "N" "ETHYL NITRITE" 75.032028405 "C2H5NO2" "8026" "" "" "" "HMDB0031239" "True" "False" 2 "HMDB0031239" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 11 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
83 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-CNRUNOGKSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1T" "RWRDLPDLKQPQOW-CNRUNOGKSA-N" "RWRDLPDLKQPQOW" "CNRUNOGKSA" "N" "" 73.081723544 "C4H9N" "18440991" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 11 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
84 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-LBPDFUHNSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3+1" "RWRDLPDLKQPQOW-LBPDFUHNSA-N" "RWRDLPDLKQPQOW" "LBPDFUHNSA" "N" "" 72.077 "C4H9N" "11062297" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 11 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
85 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-MICDWDOJSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D" "RWRDLPDLKQPQOW-MICDWDOJSA-N" "RWRDLPDLKQPQOW" "MICDWDOJSA" "N" "" 72.08 "C4H9N" "12196046" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 11 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
86 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-UHFFFAOYSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2" "RWRDLPDLKQPQOW-UHFFFAOYSA-N" "RWRDLPDLKQPQOW" "UHFFFAOYSA" "N" "PYRROLIDINE" 71.073499295 "C4H9N" "31268" "" "" "" "HMDB0031641" "True" "False" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 11 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
87 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-YZRHJBSPSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3+2" "RWRDLPDLKQPQOW-YZRHJBSPSA-N" "RWRDLPDLKQPQOW" "YZRHJBSPSA" "N" "" 73.077 "C4H9N" "53660610" "" "" "" "" "" "" 3 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 1 0.25 0.25 11 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
88 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-UHFFFAOYSA-O" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/p+1" "RWRDLPDLKQPQOW-UHFFFAOYSA-O" "RWRDLPDLKQPQOW" "UHFFFAOYSA" "O" "" 72.081324327 "C4H10N+" "3613359,20463768" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.9524 0.2381 0.2381 12 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
89 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-WFVSFCRTSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D" "RWRDLPDLKQPQOW-WFVSFCRTSA-N" "RWRDLPDLKQPQOW" "WFVSFCRTSA" "N" "" 72.07977604 "C4H9N" "91312985" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.9524 0.2381 0.2381 12 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
90 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-DICFDUPASA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2" "RWRDLPDLKQPQOW-DICFDUPASA-N" "RWRDLPDLKQPQOW" "DICFDUPASA" "N" "" 73.086052786 "C4H9N" "57608708" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.9091 0.227275 0.227275 13 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
91 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-DYCDLGHISA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i/hD" "RWRDLPDLKQPQOW-DYCDLGHISA-N" "RWRDLPDLKQPQOW" "DYCDLGHISA" "N" "N-deuteropyrrolidine" 72.07977604 "C4H9N" "12196050" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8696 0.2174 0.2174 14 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
92 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-KHORGVISSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D2,4D2" "RWRDLPDLKQPQOW-KHORGVISSA-N" "RWRDLPDLKQPQOW" "KHORGVISSA" "N" "ACM42403258" 75.098606278 "C4H9N" "12196049" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8696 0.2174 0.2174 14 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
93 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-MNYXATJNSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i/hT" "RWRDLPDLKQPQOW-MNYXATJNSA-N" "RWRDLPDLKQPQOW" "MNYXATJNSA" "N" "" 73.081723544 "C4H9N" "57750053" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8696 0.2174 0.2174 14 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
94 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-SMZGMGDZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i3D2" "RWRDLPDLKQPQOW-SMZGMGDZSA-N" "RWRDLPDLKQPQOW" "SMZGMGDZSA" "N" "" 73.086052786 "C4H9N" "57608710" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8696 0.2174 0.2174 14 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
95 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-LNLMKGTHSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2" "RWRDLPDLKQPQOW-LNLMKGTHSA-N" "RWRDLPDLKQPQOW" "LNLMKGTHSA" "N" "" 75.098606278 "C4H9N" "57608709" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8333 0.208325 0.208325 15 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
96 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-QAOQSSEZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D,3D2" "RWRDLPDLKQPQOW-QAOQSSEZSA-N" "RWRDLPDLKQPQOW" "QAOQSSEZSA" "N" "" 74.092329532 "C4H9N" "90927493" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8 0.2 0.2 16 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
97 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-SVYQBANQSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D2,4D2" "RWRDLPDLKQPQOW-SVYQBANQSA-N" "RWRDLPDLKQPQOW" "SVYQBANQSA" "N" "Pyrrolidine-2,2,3,3,4,4,5,5-d8" 79.123713262 "C4H9N" "12196044" "" "" "" "" "" "" 2 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.8 0.2 0.2 16 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
98 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D,4D2/hD" "RWRDLPDLKQPQOW-HJOWPTDZSA-N" "RWRDLPDLKQPQOW" "HJOWPTDZSA" "N" "pyrrolidine-d8" 79.123713262 "C4H9N" "129715569" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.7143 0.178575 0.178575 17 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
99 12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2/i1D2,2D2,3D2,4D2/hD" "RWRDLPDLKQPQOW-KLRAWXKOSA-N" "RWRDLPDLKQPQOW" "KLRAWXKOSA" "N" "" 80.12999001 "C4H9N" "60135501" "" "" "" "" "" "" 1 "HMDB0031641" "277,343,409,410" 0.99 NA "0.0" 0 0 0 0 0 0 0 0 0 0.7143 0.178575 0.178575 17 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
100 12 "M116T48" 116.070597631071 47.7346706134597 "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3" "MWFMGBPGAXYFAR-UHFFFAOYSA-N" "MWFMGBPGAXYFAR" "UHFFFAOYSA" "N" "ACETONE CYANOHYDRIN" 85.05276385 "C4H7NO" "6406" "C02659" "" "" "HMDB0060427" "False" "False" 0 "HMDB0031456" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 0.6923 0.173075 0.173075 18 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
101 12 "M116T48" 116.070597631071 47.7346706134597 "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)" "RRUDCFGSUDOHDG-UHFFFAOYSA-N" "RRUDCFGSUDOHDG" "UHFFFAOYSA" "N" "acetohydroxamic acid" 75.032028405 "C2H5NO2" "1990" "C06808" "Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]" "D00220" "HMDB0014691" "False" "True" 0 "HMDB0003338" "277,343,409,410" 0.99 NA "0" 0 0 0 0 0 0 0 0 0 0.5455 0.136375 0.136375 19 "[M+H]+"
96fba93b4c8a "planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
computational-metabolomics
parents: 0
diff changeset
102 27 "M132T74" 132.101827517612 73.554846736017 "AGPKZVBTJJNPAG-UHFFFAOYSA-N" "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)" "AGPKZVBTJJNPAG-UHFFFAOYSA-N" "AGPKZVBTJJNPAG" "UHFFFAOYSA" "N" "2-ammonio-3-methylpentanoate" 131.09462866 "C6H13NO2" "791,57397079" "C16434" "" "" "HMDB0033923" "True" "False" 18 "HMDB0000172" "478,547,616,475,541,607" 1 "CE000616" "0" 0 0 0 0.940890528192141 0.282267158457642 0 0 0 0 1 0.25 0.532267158457642 1 "[M+H]+"