changeset 2:54593159627d draft

"planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit 242de155f13acd6cb88946e89b5196ac55578aa8"
author computational-metabolomics
date Wed, 01 Apr 2020 11:07:26 -0400
parents d1d73007a255
children 2e8e367c4937
files combineAnnotations.R createDatabase.R macros.xml test-data/averageFragSpectra_output_all.RData test-data/averageFragSpectra_output_all_only.RData test-data/averageFragSpectra_output_inter.RData test-data/averageFragSpectra_output_intra.RData test-data/combineAnnotations_combined_annotations.sqlite test-data/combineAnnotations_combined_annotations.tsv test-data/createDatabase_output.sqlite test-data/createDatabase_output_eic.sqlite test-data/createMSP_output_av_all_metadata.msp test-data/filterFragSpectra_output.RData test-data/flagRemove_output.tsv test-data/frag4feature_output.RData test-data/purityA_output.RData test-data/spectralMatching_db_with_spectral_matching.sqlite test-data/spectralMatching_db_with_spectral_matching_instrumentTypes.sqlite
diffstat 18 files changed, 135 insertions(+), 125 deletions(-) [+]
line wrap: on
line diff
--- a/combineAnnotations.R	Thu Dec 05 07:39:41 2019 -0500
+++ b/combineAnnotations.R	Wed Apr 01 11:07:26 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 07:39:41 2019 -0500
+++ b/createDatabase.R	Wed Apr 01 11:07:26 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 07:39:41 2019 -0500
+++ b/macros.xml	Wed Apr 01 11:07:26 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>
Binary file test-data/averageFragSpectra_output_all.RData has changed
Binary file test-data/averageFragSpectra_output_all_only.RData has changed
Binary file test-data/averageFragSpectra_output_inter.RData has changed
Binary file test-data/averageFragSpectra_output_intra.RData has changed
Binary file test-data/combineAnnotations_combined_annotations.sqlite has changed
--- a/test-data/combineAnnotations_combined_annotations.tsv	Thu Dec 05 07:39:41 2019 -0500
+++ b/test-data/combineAnnotations_combined_annotations.tsv	Wed Apr 01 11:07:26 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"	"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]+"
-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]+"
Binary file test-data/createDatabase_output.sqlite has changed
Binary file test-data/createDatabase_output_eic.sqlite has changed
--- a/test-data/createMSP_output_av_all_metadata.msp	Thu Dec 05 07:39:41 2019 -0500
+++ b/test-data/createMSP_output_av_all_metadata.msp	Wed Apr 01 11:07:26 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
Binary file test-data/filterFragSpectra_output.RData has changed
--- a/test-data/flagRemove_output.tsv	Thu Dec 05 07:39:41 2019 -0500
+++ b/test-data/flagRemove_output.tsv	Wed Apr 01 11:07:26 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"
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