Mercurial > repos > computational-metabolomics > mspurity_filterfragspectra
changeset 2:e94e94d8441f draft
"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
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--- a/combineAnnotations.R Thu Dec 05 07:46:26 2019 -0500 +++ b/combineAnnotations.R Wed Apr 01 11:19:15 2020 -0400 @@ -20,7 +20,9 @@ make_option("--probmetab_weight", type="numeric"), make_option("--ms1_lookup_weight", type="numeric"), make_option("--biosim_weight", type="numeric"), - + + make_option("--summaryOutput", action="store_true"), + make_option("--create_new_database", action="store_true"), make_option("--outdir", type="character", default="."), @@ -56,11 +58,21 @@ 'biosim'=opt$biosim_weight ) print(weights) -if (round(!sum(unlist(weights),0)==1)){ + +if (is.null(opt$probmetab_resultPth)){ + opt$probmetab_resultPth = NA +} +if (round(!sum(unlist(weights),0)==1)){ stop(paste0('The weights should sum to 1 not ', sum(unlist(weights)))) } +if (is.null(opt$summaryOutput)){ + summaryOutput = FALSE +}else{ + summaryOutput = TRUE +} + if (opt$compoundDbType=='local_config'){ # load in compound config # Soure local function taken from workflow4metabolomics @@ -76,8 +88,6 @@ compoundDbPass = NA } - - summary_output <- msPurity::combineAnnotations( sm_resultPth = sm_resultPth, compoundDbPth = compoundDbPth, @@ -94,7 +104,12 @@ compoundDbPort = compoundDbPort, compoundDbUser = compoundDbUser, compoundDbPass = compoundDbPass, - weights = weights) + weights = weights, + summaryOutput = summaryOutput) +if (summaryOutput){ + write.table(summary_output, file.path(opt$outdir, 'combined_annotations.tsv'), sep = '\t', row.names = FALSE) +} + write.table(summary_output, file.path(opt$outdir, 'combined_annotations.tsv'), sep = '\t', row.names = FALSE)
--- a/createDatabase.R Thu Dec 05 07:46:26 2019 -0500 +++ b/createDatabase.R Wed Apr 01 11:19:15 2020 -0400 @@ -115,10 +115,10 @@ -if(is.null(opt$grp_peaklist)){ +if(is.null(opt$grpPeaklist)){ grpPeaklist = NA }else{ - grpPeaklist = opt$grp_peaklist + grpPeaklist = opt$grpPeaklist }
--- a/macros.xml Thu Dec 05 07:46:26 2019 -0500 +++ b/macros.xml Wed Apr 01 11:19:15 2020 -0400 @@ -1,7 +1,7 @@ <?xml version="1.0"?> <macros> - <token name="@TOOL_VERSION@">1.12.0</token> - <token name="@GALAXY_TOOL_VERSION@">1</token> + <token name="@TOOL_VERSION@">1.12.2</token> + <token name="@GALAXY_TOOL_VERSION@">0</token> <xml name="requirements"> <requirements>
--- a/test-data/combineAnnotations_combined_annotations.tsv Thu Dec 05 07:46:26 2019 -0500 +++ b/test-data/combineAnnotations_combined_annotations.tsv Wed Apr 01 11:19:15 2020 -0400 @@ -1,107 +1,102 @@ -"grpid" "grp_name" "mz" "rt" "inchikey" "inchi" "inchikey..7" "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" -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" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -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]+" -12 "M116T48" 116.070597631071 47.7346706134597 "RWRDLPDLKQPQOW-SMZGMGDZSA-N" 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"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]+" -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]+" -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]+" -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]+" -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]+" -14 "M118T48" 118.086386443874 48.4842492312617 "XYLMUPLGERFSHI-UHFFFAOYSA-N" "InChI=1S/C9H10/c1-8(2)9-6-4-3-5-7-9/h3-7H,1H2,2H3" "XYLMUPLGERFSHI-UHFFFAOYSA-N" "XYLMUPLGERFSHI" "UHFFFAOYSA" "N" "alpha-Methylstyrene" 118.078250322 "C9H10" "7407" "C14395" "Carcinogens [BR:br08008]" "" "HMDB0059899" "False" "False" 6 "HMDB0029641" NA NA NA "0" 0 0 0 0 0 "0.512" 0 0 0 0.8889 0.222225 0.222225 1 "" -17 "M121T41" 120.96735318119 41.0233512693484 "PVNIIMVLHYAWGP-UHFFFAOYSA-N" "InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)" "PVNIIMVLHYAWGP-UHFFFAOYSA-N" "PVNIIMVLHYAWGP" "UHFFFAOYSA" "N" "SCHEMBL16147135" 123.032028405 "C6H5NO2" "938,117629482" "C00253" "Compounds with biological roles [BR:br08001]" "D00049" "HMDB0001488" "True" "True" 6 "HMDB0001488" NA NA NA "0" 0 0 0 0 0 "0.283" 0 0 0 1 0.25 0.25 1 "" -17 "M121T41" 120.96735318119 41.0233512693484 "SIOXPEMLGUPBBT-UHFFFAOYSA-N" "InChI=1S/C6H5NO2/c8-6(9)5-3-1-2-4-7-5/h1-4H,(H,8,9)" "SIOXPEMLGUPBBT-UHFFFAOYSA-N" "SIOXPEMLGUPBBT" "UHFFFAOYSA" "N" "picolinic acid" 123.032028405 "C6H5NO2" "1018" "C10164" "Phytochemical compounds [BR:br08003]" "" "HMDB0002243" "True" "False" 6 "HMDB0002243" NA NA NA "0" 0 0 0 0 0 "0.24" 0 0 0 1 0.25 0.25 1 "" -17 "M121T41" 120.96735318119 41.0233512693484 "TWBYWOBDOCUKOW-UHFFFAOYSA-N" "InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)" "TWBYWOBDOCUKOW-UHFFFAOYSA-N" "TWBYWOBDOCUKOW" "UHFFFAOYSA" "N" "ISONICOTINIC ACID" 123.032028405 "C6H5NO2" "5922" "C07446" "" "" "HMDB0060665" "False" "False" 7 "HMDB0001488" NA NA NA "0" 0 0 0 0 0 "0.235" 0 0 0 0.9333 0.233325 0.233325 2 "" -17 "M121T41" 120.96735318119 41.0233512693484 "LQNUZADURLCDLV-UHFFFAOYSA-N" "InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H" "LQNUZADURLCDLV-UHFFFAOYSA-N" "LQNUZADURLCDLV" "UHFFFAOYSA" "N" "NITROBENZENE" 123.032028405 "C6H5NO2" "7416" "C06813" "Carcinogens [BR:br08008]" "" "HMDB0041950" "False" "False" 2 "HMDB0001232" NA NA NA "0" 0 0 0 0 0 "0.242" 0 0 0 0.7667 0.191675 0.191675 3 "" -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]+" +"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" +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" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+" +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]+"
--- a/test-data/createMSP_output_av_all_metadata.msp Thu Dec 05 07:46:26 2019 -0500 +++ b/test-data/createMSP_output_av_all_metadata.msp Wed Apr 01 11:19:15 2020 -0400 @@ -10,7 +10,7 @@ CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100 @@ -28,7 +28,7 @@ CH$LINK: PUBCHEM CID:5328 CH$NAME Unknown XCMS groupid (grpid): 12 -COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.0 +COMMENT: Exported from msPurity purityA object using function createMSP, using method 'av_all' msPurity version:1.12.2 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 112.050884246826 502873.46875 100
--- a/test-data/flagRemove_output.tsv Thu Dec 05 07:46:26 2019 -0500 +++ b/test-data/flagRemove_output.tsv Wed Apr 01 11:19:15 2020 -0400 @@ -1,7 +1,7 @@ -"grpid" "ID" "mzmed" "mzmin" "mzmax" "rtmed" "rtmin" "rtmax" "npeaks" "KO" "WT" "ko15" "ko16" "ko18" "wt19" "wt21" "wt22" "KO_median_I" "WT_median_I" "KO_RSD_I" "WT_RSD_I" "KO_coverage" "WT_coverage" "KO_RSD_RT" "WT_RSD_RT" "rsd_all_RT" "grpid.1" "KO_valid" "WT_valid" "all_sample_valid" "mzmin_full" "mzmax_full" "rtmin_full" "rtmax_full" -"1" "1" 205 205 205 2794.024 2793.436 2803.044 3 0 3 NA NA NA 1507943.06947222 1533767.074875 1354004.93486208 NA 1507943.06947222 NA 6.63321894286696 0 1 NA 0.19255594131829 0.19255594131829 1 0 1 1 205 205 2767.512 2816.3 -"2" "2" 231 231 231 2519.839 2504.508 2535.473 6 1 3 NA NA 30766.3350000011 45103.2999999989 104989.362833335 49776.3899999999 30766.3350000011 49776.3899999999 NA 49.9951594827002 0.333333333333333 1 NA 0.360049078987311 0.432545161192324 2 0 1 1 231 231 2507.963 2514.738 -"3" "3" 402.200012207031 402.200012207031 402.200012207031 3598.551 3592.212 3610.036 4 1 3 NA NA 14554.4999999997 37458.7453333329 91785.7281052629 142007.379692308 14554.4999999997 91785.7281052629 NA 57.8293736085665 0.333333333333333 1 NA 0.251337522585405 0.206331444617903 3 0 1 1 402.200012207031 402.200012207031 3563.503 3597.137 -"4" "4" 449.100006103516 449.100006103516 449.100006103516 2667.26 2664.638 2676.652 3 0 3 NA NA NA 6663.76999999991 11221.0499999998 6830.35200000006 NA 6830.35200000006 NA 31.3702198972974 0 1 NA 0.236631537850627 0.236631537850627 4 0 1 1 449.100006103516 449.100006103516 2659.233 2670.393 -"5" "5" 564.200012207031 564.200012207031 564.200012207031 3498.002 3491.993 3507.349 4 0 3 NA NA NA 149980.21 87237.7950000002 160589.344999999 NA 149980.21 NA 29.896461605479 0 1 NA 0.135256683436928 0.135256683436928 5 0 1 1 564.200012207031 564.200012207031 3473.214 3501.034 -"6" "6" 586.299987792969 586.299987792969 586.299987792969 3308.894 3308.249 3310.396 3 0 3 NA NA NA 10504.2799999998 7491.65500000026 12363.4999999997 NA 10504.2799999998 NA 24.294650028749 0 1 NA 0.0332903660058522 0.0332903660058522 6 0 1 1 586.299987792969 586.299987792969 3304.199 3312.024 +"grpid" "ID" "mzmed" "mzmin" "mzmax" "rtmed" "rtmin" "rtmax" "npeaks" "KO" "WT" "ko15" "ko16" "ko18" "wt19" "wt21" "wt22" "KO_median_I" "WT_median_I" "KO_RSD_I" "WT_RSD_I" "KO_coverage" "WT_coverage" "KO_RSD_RT" "WT_RSD_RT" "rsd_all_RT" "grpid.1" "KO_valid" "WT_valid" "all_sample_valid" "mzmin_full" "mzmax_full" "rtmin_full" "rtmax_full" "grp_names" +"1" "1" "205" "205" "205" "2794.024" "2793.436" "2803.044" "3" "0" "3" NA NA NA "1507943.06947222" "1533767.074875" "1354004.93486208" NA "1507943.06947222" NA "6.63321894286696" "0" "1" NA "0.19255594131829" "0.19255594131829" "1" "0" "1" "1" "205" "205" "2767.512" "2816.3" "M205T2794" +"2" "2" "231" "231" "231" "2519.839" "2504.508" "2535.473" "6" "1" "3" NA NA "30766.3350000011" "45103.2999999989" "104989.362833335" "49776.3899999999" "30766.3350000011" "49776.3899999999" NA "49.9951594827002" "0.333333333333333" "1" NA "0.360049078987311" "0.432545161192324" "2" "0" "1" "1" "231" "231" "2507.963" "2514.738" "M231T2520" +"3" "3" "402.200012207031" "402.200012207031" "402.200012207031" "3598.551" "3592.212" "3610.036" "4" "1" "3" NA NA "14554.4999999997" "37458.7453333329" "91785.7281052629" "142007.379692308" "14554.4999999997" "91785.7281052629" NA "57.8293736085665" "0.333333333333333" "1" NA "0.251337522585405" "0.206331444617903" "3" "0" "1" "1" "402.200012207031" "402.200012207031" "3563.503" "3597.137" "M402T3599" +"4" "4" "449.100006103516" "449.100006103516" "449.100006103516" "2667.26" "2664.638" "2676.652" "3" "0" "3" NA NA NA "6663.76999999991" "11221.0499999998" "6830.35200000006" NA "6830.35200000006" NA "31.3702198972974" "0" "1" NA "0.236631537850627" "0.236631537850627" "4" "0" "1" "1" "449.100006103516" "449.100006103516" "2659.233" "2670.393" "M449T2667" +"5" "5" "564.200012207031" "564.200012207031" "564.200012207031" "3498.002" "3491.993" "3507.349" "4" "0" "3" NA NA NA "149980.21" "87237.7950000002" "160589.344999999" NA "149980.21" NA "29.896461605479" "0" "1" NA "0.135256683436928" "0.135256683436928" "5" "0" "1" "1" "564.200012207031" "564.200012207031" "3473.214" "3501.034" "M564T3498" +"6" "6" "586.299987792969" "586.299987792969" "586.299987792969" "3308.894" "3308.249" "3310.396" "3" "0" "3" NA NA NA "10504.2799999998" "7491.65500000026" "12363.4999999997" NA "10504.2799999998" NA "24.294650028749" "0" "1" NA "0.0332903660058522" "0.0332903660058522" "6" "0" "1" "1" "586.299987792969" "586.299987792969" "3304.199" "3312.024" "M586T3309"