Mercurial > repos > recetox > recetox_xmsannotator_advanced
diff test-data/expected_output.csv @ 1:2c6fa447f6a0 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/recetox-xmsannotator commit 8547c5323747595eabbeed29039a1b2363491243
| author | recetox |
|---|---|
| date | Thu, 20 Jul 2023 06:29:06 +0000 |
| parents | |
| children |
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line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/expected_output.csv Thu Jul 20 06:29:06 2023 +0000 @@ -0,0 +1,213 @@ +"chemical_ID","Confidence","score","Module_RTclust","mz","time","MatchCategory","theoretical.mz","delta_ppm","Name","Formula","MonoisotopicMass","Adduct","ISgroup","mean_int_vec","MD" +"HMDB61136",2,1e+05,"1_26",265.117617521303,197.946286627413,"Multiple",265.11828301,2.51,"di-Hydroxymelatonin","C13H16N2O4",264.11100701,"M+H","-",1171131.93425976,0.12 +"HMDB61093",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"dimethadione","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB61093",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"dimethadione","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB61093",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"dimethadione","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB60758",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"4-Anilino-4-oxobutanoic acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB60758",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"4-Anilino-4-oxobutanoic acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB60758",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"4-Anilino-4-oxobutanoic acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB60734",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"3-(3-Hydroxyphenyl)-2-methylpropionic acid","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB60734",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"3-(3-Hydroxyphenyl)-2-methylpropionic acid","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB60656",2,1e+05,"6_16",207.149213815429,183.717359515393,"Multiple",207.149189208,0.12,"Monoethylglycinexylidide","C12H18N2O",206.141913208,"M+H","-",2239170.94113507,0.15 +"HMDB60486",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"Mandelonitrile","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB60486",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"Mandelonitrile","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB60389",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"4-Hydroxy-5-phenyltetrahydro-13-oxazin-2-one","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB60389",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"4-Hydroxy-5-phenyltetrahydro-13-oxazin-2-one","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB60389",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"4-Hydroxy-5-phenyltetrahydro-13-oxazin-2-one","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB60366",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"3-Carbamoyl-2-phenylpropionaldehyde","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB60366",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"3-Carbamoyl-2-phenylpropionaldehyde","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB60366",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"3-Carbamoyl-2-phenylpropionaldehyde","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB60262",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"5-Oxoprolinate","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB60262",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"5-Oxoprolinate","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB60262",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"5-Oxoprolinate","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB59815",2,1e+05,"1_26",159.06514234819,197.330591811404,"Multiple",159.065184808,0.27,"Ethyl 5-oxotetrahydro-2-furancarboxylate","C7H10O4",158.057908808,"M+H","-",2202685.7054755,0.7 +"HMDB59815",2,1e+05,"6_15",157.049850117045,182.354604362304,"Multiple",157.050632808,4.98,"Ethyl 5-oxotetrahydro-2-furancarboxylate","C7H10O4",158.057908808,"M-H","-",1368493.99338325,0.5 +"HMDB59805",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"5-Hydroxyindole","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB59805",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"5-Hydroxyindole","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB59716",2,1e+05,"5_21",167.056669800414,189.007036848953,"Multiple",167.056351456,1.91,"9-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",5320915627.7268,0.6 +"HMDB59716",2,1e+05,"1_15",167.056671299208,182.262584604846,"Multiple",167.056351456,1.91,"9-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",1487701520.31831,0.6 +"HMDB41725",2,1e+05,"6_15",254.101665264116,182.56634671516,"Multiple",254.102298595,2.49,"Dihydroferuloylglycine","C12H15NO5",253.095022595,"M+H","-",4040644.95159291,0.11 +"HMDB41725",2,1e+05,"2_5",254.102204952714,168.970298155086,"Multiple",254.102298595,0.37,"Dihydroferuloylglycine","C12H15NO5",253.095022595,"M+H","-",376885.199445785,0.11 +"HMDB41445",2,1e+05,"6_16",207.149213815429,183.717359515393,"Multiple",207.149189208,0.12,"Agrocybenine","C12H18N2O",206.141913208,"M+H","-",2239170.94113507,0.15 +"HMDB40224",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"4-Acetyl-3-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40224",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"4-Acetyl-3-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40224",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"4-Acetyl-3-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB40224",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"4-Acetyl-3-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40223",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"4-Acetyl-2-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40223",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"4-Acetyl-2-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40223",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"4-Acetyl-2-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40223",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"4-Acetyl-2-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB40222",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Acetyl-5-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40222",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Acetyl-5-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40222",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Acetyl-5-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40222",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Acetyl-5-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB40013",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"5-(2-Furanyl)-34-dihydro-2H-pyrrole","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB40013",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"5-(2-Furanyl)-34-dihydro-2H-pyrrole","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40013",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"5-(2-Furanyl)-34-dihydro-2H-pyrrole","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40013",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"5-(2-Furanyl)-34-dihydro-2H-pyrrole","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40008",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"23-Dihydro-1H-pyrrolizine-5-carboxaldehyde","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB40008",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"23-Dihydro-1H-pyrrolizine-5-carboxaldehyde","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB40008",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"23-Dihydro-1H-pyrrolizine-5-carboxaldehyde","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB40008",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"23-Dihydro-1H-pyrrolizine-5-carboxaldehyde","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB38318",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"(R)-2-Hydroxy-2H-14-benzoxazin-3(4H)-one","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB37733",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Propyl 2-furanacrylate","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB37733",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Propyl 2-furanacrylate","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB37698",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"Ethyl N-ethylanthranilate","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB37698",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"Ethyl N-ethylanthranilate","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB37698",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"Ethyl N-ethylanthranilate","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB37602",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"4-Hydroxy-266-trimethyl-3-oxo-14-cyclohexadiene-1-carboxaldehyde","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB37602",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"4-Hydroxy-266-trimethyl-3-oxo-14-cyclohexadiene-1-carboxaldehyde","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB37072",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Acetyl-6-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB37072",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Acetyl-6-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB37072",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Acetyl-6-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB37072",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Acetyl-6-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB37071",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Acetyl-4-methylpyridine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB37071",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Acetyl-4-methylpyridine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB37071",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Acetyl-4-methylpyridine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB37071",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Acetyl-4-methylpyridine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB36906",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"Butyl 2-aminobenzoate","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB36906",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"Butyl 2-aminobenzoate","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB36906",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"Butyl 2-aminobenzoate","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB36582",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"6-Methoxy-2(3H)-benzoxazolone","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB36380",2,1e+05,"1_26",159.06514234819,197.330591811404,"Multiple",159.065184808,0.27,"xi-23-Dihydro-35-dihydroxy-6-methyl-4H-pyran-4-one","C7H10O4",158.057908808,"M+H","-",2202685.7054755,0.7 +"HMDB36380",2,1e+05,"6_15",157.049850117045,182.354604362304,"Multiple",157.050632808,4.98,"xi-23-Dihydro-35-dihydroxy-6-methyl-4H-pyran-4-one","C7H10O4",158.057908808,"M-H","-",1368493.99338325,0.5 +"HMDB35281",2,1e+05,"1_24",122.060158781861,195.696618548347,"Multiple",122.060039851,0.97,"2-Acetylpyridine","C7H7NO",121.052763851,"M+H","-",4857279.27752021,0.7 +"HMDB35281",2,1e+05,"3_11",122.060155677062,175.839643116791,"Multiple",122.060039851,0.95,"2-Acetylpyridine","C7H7NO",121.052763851,"M+H","-",23690061.9941468,0.7 +"HMDB35072",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"2-Methylpropyl 2-aminobenzoate","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB35072",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"2-Methylpropyl 2-aminobenzoate","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB35072",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"2-Methylpropyl 2-aminobenzoate","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB34666",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"()-2-Hydroxy-2-phenylacetonitrile","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB34666",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"()-2-Hydroxy-2-phenylacetonitrile","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB34250",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"Betamipron","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB34250",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"Betamipron","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB34250",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"Betamipron","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB33761",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"4-Methoxybenzyl acetate","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB33761",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"4-Methoxybenzyl acetate","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB33131",2,1e+05,"1_24",122.060158781861,195.696618548347,"Multiple",122.060039851,0.97,"3-Acetylpyridine","C7H7NO",121.052763851,"M+H","-",4857279.27752021,0.7 +"HMDB33131",2,1e+05,"3_11",122.060155677062,175.839643116791,"Multiple",122.060039851,0.95,"3-Acetylpyridine","C7H7NO",121.052763851,"M+H","-",23690061.9941468,0.7 +"HMDB32640",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Ethyl p-anisate","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB32640",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Ethyl p-anisate","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB32630",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB32630",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB32630",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB32630",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB32628",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB32628",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB32628",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB32628",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Aminoacetophenone","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB32574",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Propylparaben","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB32574",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Propylparaben","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB32422",2,1e+05,"2_17",212.074273530013,187.133704160952,"Multiple",212.075073419,3.77,"2-(4-Methyl-5-thiazolyl)ethyl isobutyrate","C10H15NO2S",213.082349419,"M-H","-",2011490.71422166,0.8 +"HMDB32418",2,1e+05,"2_17",212.074273530013,187.133704160952,"Multiple",212.075073419,3.77,"2-(4-Methyl-5-thiazolyl)ethyl butanoate","C10H15NO2S",213.082349419,"M-H","-",2011490.71422166,0.8 +"HMDB32390",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"2-Methyl-45-benzoxazole","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB32390",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"2-Methyl-45-benzoxazole","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB32388",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"Methyl n-acetylanthranilate","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB32388",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"Methyl n-acetylanthranilate","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB32388",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"Methyl n-acetylanthranilate","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB32174",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Benzaldehyde glyceryl acetal","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB32174",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Benzaldehyde glyceryl acetal","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB32128",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"1-(24-Dihydroxyphenyl)-1-butanone","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB32128",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"1-(24-Dihydroxyphenyl)-1-butanone","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB31797",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"2-Isopropylphenyl methylcarbamate","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB31797",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"2-Isopropylphenyl methylcarbamate","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB31797",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"2-Isopropylphenyl methylcarbamate","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB31769",2,1e+05,"2_23",192.076682304941,194.612574553364,"Unique",192.076752547,0.37,"Carbendazim","C9H9N3O2",191.069476547,"M+H","-",643788.869609173,0.8 +"HMDB31240",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"2-Phenyl-13-dioxolane-4-methanol","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB31240",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"2-Phenyl-13-dioxolane-4-methanol","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB29757",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"4-Hydroxybenzeneacetonitrile","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB29757",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"4-Hydroxybenzeneacetonitrile","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB29685",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"4-Ethoxy-3-methoxybenzaldehyde","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB29685",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"4-Ethoxy-3-methoxybenzaldehyde","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB29428",2,1e+05,"2_16",271.128167409511,185.728653905625,"Unique",271.128847696,2.51,"Hypoglycin B","C12H18N2O5",270.121571696,"M+H","-",5229091.41423727,0.13 +"HMDB13292",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"p-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB13292",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"p-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB13292",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"p-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB13245",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"m-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB13245",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"m-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB13245",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"m-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB13030",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"Noradrenochrome","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB12915",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"Coniferyl alcohol","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB12915",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"Coniferyl alcohol","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB12484",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"(R)-12-dimethyl-56-dihydroxy-tetrahydroisoquinoline","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB12484",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"(R)-12-dimethyl-56-dihydroxy-tetrahydroisoquinoline","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB12484",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"(R)-12-dimethyl-56-dihydroxy-tetrahydroisoquinoline","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB12469",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"(-)-Salsoline","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB12469",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"(-)-Salsoline","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB12469",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"(-)-Salsoline","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB12241",2,1e+05,"1_26",159.06514234819,197.330591811404,"Multiple",159.065184808,0.27,"Isopropylmaleate","C7H10O4",158.057908808,"M+H","-",2202685.7054755,0.7 +"HMDB12241",2,1e+05,"6_15",157.049850117045,182.354604362304,"Multiple",157.050632808,4.98,"Isopropylmaleate","C7H10O4",158.057908808,"M-H","-",1368493.99338325,0.5 +"HMDB11751",2,1e+05,"3_21",181.085747879909,197.571573647594,"Multiple",181.08592025,0.95,"3-Methoxybenzenepropanoic acid","C10H12O3",180.07864425,"M+H","-",1815462.07818636,0.9 +"HMDB11751",2,1e+05,"1_16",181.086076503782,183.470432852822,"Multiple",181.08592025,0.86,"3-Methoxybenzenepropanoic acid","C10H12O3",180.07864425,"M+H","-",541850.08968085,0.9 +"HMDB11723",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"2-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB11723",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"2-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB11723",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"2-Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB11716",2,1e+05,"6_15",254.101665264116,182.56634671516,"Multiple",254.102298595,2.49,"N-Acetylvanilalanine","C12H15NO5",253.095022595,"M+H","-",4040644.95159291,0.11 +"HMDB11716",2,1e+05,"2_5",254.102204952714,168.970298155086,"Multiple",254.102298595,0.37,"N-Acetylvanilalanine","C12H15NO5",253.095022595,"M+H","-",376885.199445785,0.11 +"HMDB11690",2,1e+05,"2_9",180.087963842242,176.023104965196,"Unique",180.087985935,0.12,"7-Aminomethyl-7-carbaguanine","C7H9N5O",179.080709935,"M+H","-",3686872.67802906,0.9 +"HMDB11690",2,1e+05,"6_3",180.08796586562,166.722927016891,"Unique",180.087985935,0.11,"7-Aminomethyl-7-carbaguanine","C7H9N5O",179.080709935,"M+H","-",52477319.7133777,0.9 +"HMDB11690",2,1e+05,"5_21",180.087965661784,187.971768238347,"Unique",180.087985935,0.11,"7-Aminomethyl-7-carbaguanine","C7H9N5O",179.080709935,"M+H","-",25501594.7091267,0.9 +"HMDB10738",2,1e+05,"5_21",167.056669800414,189.007036848953,"Multiple",167.056351456,1.91,"1-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",5320915627.7268,0.6 +"HMDB10738",2,1e+05,"1_15",167.056671299208,182.262584604846,"Multiple",167.056351456,1.91,"1-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",1487701520.31831,0.6 +"HMDB10715",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"2-Phenylacetamide","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB10715",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"2-Phenylacetamide","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB10715",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"2-Phenylacetamide","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB10715",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"2-Phenylacetamide","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB06344",2,1e+05,"1_26",265.117617521303,197.946286627413,"Multiple",265.11828301,2.51,"Alpha-N-Phenylacetyl-L-glutamine","C13H16N2O4",264.11100701,"M+H","-",1171131.93425976,0.12 +"HMDB04461",2,1e+05,"1_24",122.060158781861,195.696618548347,"Multiple",122.060039851,0.97,"Benzamide","C7H7NO",121.052763851,"M+H","-",4857279.27752021,0.7 +"HMDB04461",2,1e+05,"3_11",122.060155677062,175.839643116791,"Multiple",122.060039851,0.95,"Benzamide","C7H7NO",121.052763851,"M+H","-",23690061.9941468,0.7 +"HMDB04291",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"5-Pyridoxolactone","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB04259",2,1e+05,"1_26",265.117617521303,197.946286627413,"Multiple",265.11828301,2.51,"Acetyl-N-formyl-5-methoxykynurenamine","C13H16N2O4",264.11100701,"M+H","-",1171131.93425976,0.12 +"HMDB04194",2,1e+05,"1_5",153.065884391568,167.278051719261,"Multiple",153.06585351,0.2,"N1-Methyl-4-pyridone-3-carboxamide","C7H8N2O2",152.05857751,"M+H","-",111772785.654705,0.7 +"HMDB04194",2,1e+05,"1_1",153.065884428226,162.009322914366,"Multiple",153.06585351,0.2,"N1-Methyl-4-pyridone-3-carboxamide","C7H8N2O2",152.05857751,"M+H","-",331525326.736577,0.7 +"HMDB04193",2,1e+05,"1_5",153.065884391568,167.278051719261,"Multiple",153.06585351,0.2,"N1-Methyl-2-pyridone-5-carboxamide","C7H8N2O2",152.05857751,"M+H","-",111772785.654705,0.7 +"HMDB04193",2,1e+05,"1_1",153.065884428226,162.009322914366,"Multiple",153.06585351,0.2,"N1-Methyl-2-pyridone-5-carboxamide","C7H8N2O2",152.05857751,"M+H","-",331525326.736577,0.7 +"HMDB04094",2,1e+05,"6_4",134.060229128951,168.761595141885,"Multiple",134.060039851,1.41,"Indoxyl","C8H7NO",133.052763851,"M+H","-",1065781.81556994,0.7 +"HMDB04094",2,1e+05,"1_19",134.060230180054,188.670143007497,"Multiple",134.060039851,1.42,"Indoxyl","C8H7NO",133.052763851,"M+H","-",2678406.60031051,0.7 +"HMDB04089",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"Formylanthranilic acid","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB03892",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"(S)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB03892",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"(S)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB03892",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"(S)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB03626",2,1e+05,"1_24",194.1171479974,195.948330732864,"Multiple",194.117554729,2.1,"(R)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M+H","-",3105925.04890476,0.12 +"HMDB03626",2,1e+05,"5_12",194.117509180375,176.04812831717,"Multiple",194.117554729,0.23,"(R)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M+H","-",3238211.13739593,0.12 +"HMDB03626",2,1e+05,"1_21",192.102050872192,191.46452097317,"Multiple",192.103002729,4.95,"(R)-N-Methylsalsolinol","C11H15NO2",193.110278729,"M-H","-",60029966.971663,0.11 +"HMDB03454",2,1e+05,"2_2",166.050031197307,164.145363551968,"Multiple",166.049869095,0.98,"4-Pyridoxolactone","C8H7NO3",165.042593095,"M+H","-",6570674.36039404,0.6 +"HMDB02825",2,1e+05,"5_17",181.072014707691,182.273706052558,"Multiple",181.07200152,0.07,"Theobromine","C7H8N4O2",180.06472552,"M+H","-",5488267.69297159,0.8 +"HMDB02825",2,1e+05,"3_4",181.072014707962,166.262955852981,"Multiple",181.07200152,0.07,"Theobromine","C7H8N4O2",180.06472552,"M+H","-",5991833.22462301,0.8 +"HMDB02825",2,1e+05,"6_19",181.072014913,188.543083064445,"Multiple",181.07200152,0.07,"Theobromine","C7H8N4O2",180.06472552,"M+H","-",3931631.79643992,0.8 +"HMDB02234",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"1-Pyrroline-4-hydroxy-2-carboxylate","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB02234",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"1-Pyrroline-4-hydroxy-2-carboxylate","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB02234",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"1-Pyrroline-4-hydroxy-2-carboxylate","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB01991",2,1e+05,"5_21",167.056669800414,189.007036848953,"Multiple",167.056351456,1.91,"7-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",5320915627.7268,0.6 +"HMDB01991",2,1e+05,"1_15",167.056671299208,182.262584604846,"Multiple",167.056351456,1.91,"7-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",1487701520.31831,0.6 +"HMDB01889",2,1e+05,"5_17",181.072014707691,182.273706052558,"Multiple",181.07200152,0.07,"Theophylline","C7H8N4O2",180.06472552,"M+H","-",5488267.69297159,0.8 +"HMDB01889",2,1e+05,"3_4",181.072014707962,166.262955852981,"Multiple",181.07200152,0.07,"Theophylline","C7H8N4O2",180.06472552,"M+H","-",5991833.22462301,0.8 +"HMDB01889",2,1e+05,"6_19",181.072014913,188.543083064445,"Multiple",181.07200152,0.07,"Theophylline","C7H8N4O2",180.06472552,"M+H","-",3931631.79643992,0.8 +"HMDB01886",2,1e+05,"5_21",167.056669800414,189.007036848953,"Multiple",167.056351456,1.91,"3-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",5320915627.7268,0.6 +"HMDB01886",2,1e+05,"1_15",167.056671299208,182.262584604846,"Multiple",167.056351456,1.91,"3-Methylxanthine","C6H6N4O2",166.049075456,"M+H","-",1487701520.31831,0.6 +"HMDB01860",2,1e+05,"5_17",181.072014707691,182.273706052558,"Multiple",181.07200152,0.07,"Paraxanthine","C7H8N4O2",180.06472552,"M+H","-",5488267.69297159,0.8 +"HMDB01860",2,1e+05,"3_4",181.072014707962,166.262955852981,"Multiple",181.07200152,0.07,"Paraxanthine","C7H8N4O2",180.06472552,"M+H","-",5991833.22462301,0.8 +"HMDB01860",2,1e+05,"6_19",181.072014913,188.543083064445,"Multiple",181.07200152,0.07,"Paraxanthine","C7H8N4O2",180.06472552,"M+H","-",3931631.79643992,0.8 +"HMDB01843",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"N-Acryloylglycine","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB01843",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"N-Acryloylglycine","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB01843",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"N-Acryloylglycine","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB01369",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"Pyrroline hydroxycarboxylic acid","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB01369",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"Pyrroline hydroxycarboxylic acid","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB01369",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"Pyrroline hydroxycarboxylic acid","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB01250",2,1e+05,"3_1",136.075809178893,161.768440351593,"Multiple",136.075689915,0.88,"N-Acetylarylamine","C8H9NO",135.068413915,"M+H","-",9171351.71551996,0.8 +"HMDB01250",2,1e+05,"1_9",136.075810213095,173.384016767433,"Multiple",136.075689915,0.88,"N-Acetylarylamine","C8H9NO",135.068413915,"M+H","-",14418158.1071989,0.8 +"HMDB01250",2,1e+05,"1_25",136.075810213007,196.517081241411,"Multiple",136.075689915,0.88,"N-Acetylarylamine","C8H9NO",135.068413915,"M+H","-",2493807.1669498,0.8 +"HMDB01250",2,1e+05,"3_16",136.075806020462,187.725344229595,"Multiple",136.075689915,0.85,"N-Acetylarylamine","C8H9NO",135.068413915,"M+H","-",14936643.8833927,0.8 +"HMDB00859",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB00859",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB00859",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"Methylhippuric acid","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB00821",2,1e+05,"2_22",194.081219802905,193.332821119603,"Multiple",194.081169223,0.26,"Phenylacetylglycine","C10H11NO3",193.073893223,"M+H","-",3625916.09022134,0.9 +"HMDB00821",2,1e+05,"1_21",194.080860682815,191.303073063571,"Multiple",194.081169223,1.59,"Phenylacetylglycine","C10H11NO3",193.073893223,"M+H","-",6605199.1514948,0.9 +"HMDB00821",2,1e+05,"6_8",194.081221983551,174.194520186951,"Multiple",194.081169223,0.27,"Phenylacetylglycine","C10H11NO3",193.073893223,"M+H","-",4060946.00320151,0.9 +"HMDB00805",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"Pyrrolidonecarboxylic acid","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5 +"HMDB00805",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"Pyrrolidonecarboxylic acid","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB00805",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"Pyrrolidonecarboxylic acid","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB00635",2,1e+05,"1_26",159.06514234819,197.330591811404,"Multiple",159.065184808,0.27,"Succinylacetone","C7H10O4",158.057908808,"M+H","-",2202685.7054755,0.7 +"HMDB00635",2,1e+05,"6_15",157.049850117045,182.354604362304,"Multiple",157.050632808,4.98,"Succinylacetone","C7H10O4",158.057908808,"M-H","-",1368493.99338325,0.5 +"HMDB00267",2,1e+05,"2_12",130.050009743661,180.781477071218,"Multiple",130.049869095,1.08,"Pyroglutamic acid","C5H7NO3",129.042593095,"M+H","-",27986670.5464277,0.6 +"HMDB00267",2,1e+05,"2_4",130.050009743656,167.775051211736,"Multiple",130.049869095,1.08,"Pyroglutamic acid","C5H7NO3",129.042593095,"M+H","-",7142731.55699718,0.6 +"HMDB00267",2,1e+05,"1_24",130.049811896097,194.967082477251,"Multiple",130.049869095,0.44,"Pyroglutamic acid","C5H7NO3",129.042593095,"M+H","-",1015313.56125294,0.5