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Analysis: HILIC POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
Erucamide13Z-DocosenamideME232751--0.872338.34134
Benzimidazole1H-BenzimidazoleME232721--3.41119.06055
1-Methyladenine1-MethyladenineME232656--3.602150.07744
1-Pyrroline-4-hydroxy-2-carboxylate1-Pyrroline-4-hydroxy-2-carboxylateME232657--3.994130.04997
(S)-1-Pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME232647--1.852114.05528
2-Methylcholine2-MethylcholineME232666--4.511118.12293
2-Methylguanosine2-MethylguanosineME232667--1.869298.11472
Valerolactam2-PiperidinoneME232865--4.594100.07619
3-Dehydrocarnitine_R13-DehydrocarnitineME232672--3.772160.09671
3-Dehydrocarnitine_R23-DehydrocarnitineME232673--3.672160.09692
3-Dehydrocarnitine_R33-DehydrocarnitineME232674--4.071160.09682
3-Dehydrocarnitine_R43-DehydrocarnitineME232675--3.562160.09685
3-Guanidinopropanoate3-Guanidinopropanoic acidME232676--3.889132.07684
3-Methylcrotonylglycine3-MethylcrotonylglycineME232677--3.525158.08124
4-Aminohippuricacid4-Aminohippuric acidME232682--4.203195.07652
4-Guanidinobutanal4-GuanidinobutanalME232684--5.103130.09767
4-(Heptyloxy)phenol4-HeptyloxyphenolME232678--0.872209.15338
4-Methylene-L-glutamine4-Methylene-glutamineME232689--3.904159.07628
4-Nitroaniline4-NitroanilineME232690--1.592139.05013
5-Methylcytosine5-MethylcytosineME232691--3.119126.06634
N(6),N(6)-Dimethyladenine6-DimethylaminopurineME232799--4.052164.09314
7-Aminomethyl-7-deazaguanine7-Aminomethyl-7-carbaguanineME232695--1.854180.08791
7-Methylguanine7-MethylguanineME232697--2.442166.07237
8-Amino-7-oxononanoate_R18-Amino-7-oxononanoic acidME232699--3.948188.12817
8-Amino-7-oxononanoate_R28-Amino-7-oxononanoic acidME232700--4.14188.1282
8-Amino-7-oxononanoate_R38-Amino-7-oxononanoic acidME232701--3.726188.12817
8-Amino-7-oxononanoate_R48-Amino-7-oxononanoic acidME232702--4.453188.12823
AceclidineAceclidineME232704--4.327170.11757
Paracetamol_R1AcetaminophenME232820--3.874152.07062
Paracetamol_R2AcetaminophenME232821--4.345152.07063
Acetophenone_R1AcetophenoneME232705--1.243121.065
Acetophenone_R2AcetophenoneME232706--1.162121.06507
N-(4-Carbamimidamidobutyl)acetamideAcetylagmatineME232796--4.488173.13977
Acetylcholine_R1AcetylcholineME232708--4.537145.1102
Acetylcholine_R2AcetylcholineME232709--4.261146.11748
Acetylcholine_R3AcetylcholineME232710--3.71146.11754
AciclovirAciclovirME232713--1.679226.09329
AdenineAdenineME232714--2.322135.05453
L-Alanyl-L-prolineAla-ProME232779--4.164187.10782
ArecolineArecolineME232717--4.179156.10205
BenserazideBenserazideME232720--2.147258.10864
BetaineBetaineME232722--3.906118.08648
beta-Iononebeta-IononeME232723--0.876193.15865
BiopterinBiopterinME232724--2.185238.09375
Acetyl-L-carnitine_R1CAR 2:0ME232711--4.13204.12302
Acetyl-L-carnitine_R2CAR 2:0ME232712--4.008204.12312
PropionylcarnitineCAR 3:0ME232839--4.044218.13869
Butyryl-L-carnitineCAR 4:0ME232725--3.964232.15443
3-[(2-Methylbutanoyl)oxy]-4-(trimethylammonio)buta...CAR 4:0;2MeME232670--3.89246.16995
carisoprodolCarisoprodolME232727--3.801261.181
DL-Carnitine_R1CarnitineME232744--3.695162.1123
DL-Carnitine_R2CarnitineME232745--4.164162.1123
DL-Carnitine_R3CarnitineME232746--3.875162.11234
L(-)-CarnitineCarnitineME232778--4.261162.1123
(S)-CarnitineCarnitineME232648--4.126162.1123
Choline_R1CholineME232728--4.666104.10749
Choline_R2CholineME232729--2.357104.10745
Cholinesulfate_R1Choline sulfateME232730--2.349184.0638
Cholinesulfate_R2Choline sulfateME232731--1.939184.06387
CreatinineCreatinineME232732--2.777114.06655
Cytosine_R1CytosineME232735--2.144112.05087
Cytosine_R2CytosineME232736--2.617112.05087
deoxyhypusineDeoxyhypusineME232739--3.653218.1864
DeoxyuridineDeoxyuridineME232741--3.485229.08199
delta-GuanidinovalericacidDGVAME232738--4.101160.108
DihydrothymineDihydrothymineME232742--3.925129.06589
D-PhenylalanineD-PhenylalanineME232749--4.553166.08633
EctoineEctoineME232750--3.995143.08138
CaprolactamEpsilon-caprolactamME232726--4.722114.09169
Gabapentin_R1GabapentinME232755--4.587172.13327
Gabapentin_R2GabapentinME232756--4.502172.13319
gamma-Glutamyl-gamma-aminobutyraldehydegamma-Glutamyl-gamma-aminobutyraldehydeME232758--4.033217.11847
gamma-Glutamylleucinegamma-GlutamylleucineME232759--4.329261.14456
gamma-L-Glutamylputrescine_R1gamma-GlutamylputrescineME232760--3.768218.15001
gamma-L-Glutamylputrescine_R2gamma-GlutamylputrescineME232761--4.139218.15002
gln-lysGln-LysME232762--3.332275.17133
GlycylprolineGly-ProME232763--3.95173.09218
GuanineGuanineME232764--1.875152.05672
GuvacolineGuvacolineME232765--4.029142.0864
Hexanoylglycine_R1HexanoylglycineME232767--4.062174.11252
Hexanoylglycine_R2HexanoylglycineME232768--4.231174.11255
HexylamineHexylamineME232769--0.899102.12817
Hypoxanthine_R1HypoxanthineME232770--1.724137.0457
Hypoxanthine_R2HypoxanthineME232771--1.633137.0457
HypusineHypusineME232772--3.932234.18129
Imidazoleacetic acidImidazoleacetic acidME232774--3.654127.05032
Indole;1-BenzazoleIndoleME232775--0.875118.06532
L-IndospicineIndospicineME232782--4.132174.12378
Kynurenic acidKynurenic acidME232777--1.436190.04977
Leucine_R1LeucineME232780--3.814132.10194
Leucine_R2LeucineME232781--4.334132.10196
Linoleoyl EthanolamideLinoleoyl-EAME232783--0.885324.28952
(-)-LupinineLupinineME232634--0.874170.15384
lys-thrLys-ThrME232785--3.936248.16051
MercaptoethanolMercaptoethanolME232788--1.342198.06216
L-ProlinamideMethionine (S)-S-oxideME232784--4.735115.08698
Methylimidazoleacetic acid_R1Methylimidazoleacetic acidME232789--3.652109.04003
Methylimidazoleaceticacid_R2Methylimidazoleacetic acidME232790--3.755141.06577
Methylimidazoleaceticacid_R3Methylimidazoleacetic acidME232791--3.506141.06575
methyprylon_R1MethyprylonME232792--4.551184.13329
methyprylon_R2MethyprylonME232793--4.172184.13335
methyprylon_R3MethyprylonME232794--4.405184.13336
N5-Ethyl-L-glutamineN(5)-Ethyl-glutamineME232803--4.142174.10057
N-(5-Aminopentyl)acetamide_R1N-AcetylcadaverineME232797--4.573145.13356
N-(5-Aminopentyl)acetamide_R2N-AcetylcadaverineME232798--4.111145.13358
N-AcetylputrescineN-AcetylputrescineME232804--4.647131.11787
N-CarbamoylputrescineN-CarbamoylputrescineME232808--4.739132.11331
NicotinamideNiacinamideME232812--1.219123.05546
N-MethylpyridiniumN-MethylpyridiniumME232813--3.408187.12286
DEETN,N-Diethyl-m-toluamideME232737--0.886192.13812
N-Undecanoylglycine_R1N-UndecanoylglycineME232815--1.552244.19083
N-Undecanoylglycine_R2N-UndecanoylglycineME232816--0.873244.19054
OleoylethanolamideOleoyl-EAME232817--0.89326.30518
Pantothenicacid(VitaminB5)_R1Pantothenic acidME232818--4.09220.11804
Pantothenicacid(VitaminB5)_R2Pantothenic acidME232819--3.94220.11804
p-cymenep-CymeneME232822--0.877135.11678
N-alpha-AcetylargininePelargonidinME232805--3.911217.12958
PEG n5_R1Pentaethylene glycolME232824--1.293239.14886
PEG n5_R2Pentaethylene glycolME232825--1.303256.17548
Phenacetin_R1PhenacetinME232832--4.533180.10178
Phenacetin_R2PhenacetinME232833--3.569180.10193
Pregabalin_R1PregabalinME232834--3.657160.13301
Pregabalin_R2PregabalinME232835--4.443159.1259
ProclavaminicacidProclavaminic acidME232837--3.381203.10249
ProlylleucinePro-LeuME232838--4.177229.15485
PsilocybinPsilocybinME232840--1.156285.09821
p-Xylenep-XyleneME232841--0.873107.08587
RiboflavinB2RiboflavinME232842--1.656377.14548
Prenyl-L-cysteineS-Prenyl-L-cysteineME232836--3.918190.08977
DL-Stachydrine_R1StachydrineME232747--3.829144.1017
DL-Stachydrine_R2StachydrineME232748--4.305144.1017
8-[(Carboxymethyl)amino]-8-oxooctanoic acidSuberylglycineME232698--1.463231.11078
TaurineTaurineME232845--2.838126.02207
tetrahomomethionineTetrahomomethionineME232846--4.312206.12099
tranexamic acid_R1Tranexamic acidME232848--3.814158.11754
tranexamic acid_R2Tranexamic acidME232849--4.454158.11763
tranexamic acid_R3Tranexamic acidME232850--3.707158.11761
Trigonelline_R1TrigonellineME232852--3.413137.04746
Trigonelline_R2TrigonellineME232853--3.56118.05496
trihomomethionineTrihomomethionineME232854--3.525192.10529
TyramineTyramineME232856--1.284138.09132
Xanthopterin-B2Xanthopterin-B2ME232870--1.118239.07747
Xanthurenic acid_R1Xanthurenic acidME232871--1.787206.04471
Xanthurenic acid_R2Xanthurenic acidME232872--0.949206.04456
Xanthurenic acid_R3Xanthurenic acidME232873--1.043206.04474
Xanthurenic acid_R4Xanthurenic acidME232874--0.883206.0446
ZalcitabineZalcitabineME232875--3.604212.10298
1_2_4-Trimethylbenzene-ME232654--0.874121.1013
1,3-Diisopropylbenzene-ME232651--0.878163.14798
1,4-Dimethylimidazole-ME232652--3.20397.0765
1-(4-Methoxyphenyl)piperazine-ME232649--3.611193.13367
1,6-Dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,...-ME232653--1.522194.06729
1-(beta-D-Ribofuranosyl)-1_4-dihydronicotinamide-ME232650--2.028257.11343
1-Hexadecanoylpyrrolidine-ME232655--0.879310.31021
2,2,6,6-Tetramethyl-4-piperidinol-ME232658--3.65158.15398
2_2'-Iminodipropanoate-ME232659--3.576162.07613
2_4-Dinitrophenylhydrazine-ME232660--0.958199.04601
2-Amino-4-[(3-aminopropyl)amino]butanoic acid-ME232661--3.906176.13921
2-Amino-4-[(4-aminobutyl)amino]butanoic acid-ME232662--3.813190.15501
2-Amino-4-hydroxypteridine-6-carbaldehyde-ME232663--1.341192.05162
2-Amino-4-oxo-1,4,5,6,7,8-hexahydro-6-pteridinecar...-ME232664--1.238212.07776
2-Amino-7-methyl-7,9-dihydro-1H-purine-6,8-dione-ME232665--1.97182.06737
2-oxo-1_2-dihydroquinoline-4-carboxylate-ME232668--0.949190.0468
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R1-ME232635--3.935190.10722
(2S)-2-{[1-(R)-Carboxyethyl]amino}pentanoate_R2-ME232636--4.075190.10744
(2S)-2-Amino-8-hydroxyoctanoic acid_R1-ME232637--3.931176.1281
(2S)-2-Amino-8-hydroxyoctanoic acid_R2-ME232638--4.451176.12811
(2S)-2-Amino-8-hydroxyoctanoic acid_R3-ME232639--4.146176.12813
(2S)-2-Amino-8-hydroxyoctanoic acid_R4-ME232640--4.337176.12808
3-[(1R,2S,5R,6S)-5-Hydroxy-7-oxabicyclo[4.1.0]hept...-ME232669--4.086202.1075
3-Carboxy-1-methylpyridinium;N-Methylnicotinicacid-ME232671--3.814138.05478
(3R,6R)-6-Hydroxy-8-methyl-8-azabicyclo[3.2.1]oct-...-ME232641--0.872242.17485
4,4-Dimethyl-5-(methylcarbamoyloxyimino)valeronitr...-ME232680--4.332198.12373
4-Amino-N'-hydroxypyrimidine-5-carboximidamide-ME232683--2.309154.07234
4-[(E)-2-{[1-Carboxy-3-(methylsulfinyl)propyl]amin...-ME232681--1.765359.09055
4-Hydroxy-5-[(E)-(hydroxymethylene)amino]-6-iminio...-ME232685--1.125170.06721
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinec...-ME232686--2.86368.09778
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinec...-ME232687--1.883368.09775
4-Methylene-L-glutamate-ME232688--1.262160.06044
4-(Nitrosoamino)-1-(3-pyridinyl)-1-butanol-ME232679--3.414196.10797
(4R)-4-{[3-(2-Aminoethyl)-1H-indol-5-yl]methyl}-1,...-ME232642--2.222260.13965
(5E,7E)-Dodecadienal-ME232643--0.872181.15857
(5R,6S)-3-[(2-Aminoethyl)sulfanyl]-6-(hydroxymethy...-ME232644--1.124259.07477
6-Acetamido-3-aminohexanoate-ME232692--3.995189.12329
6-Acetyl-2-amino-1,7,8,9-tetrahydro-4H-pyrimido[4,...-ME232693--1.64222.09862
6-Methyl[1,2,4]triazolo[4,3-b]pyridazin-8-ol-ME232694--1.533151.06145
7-Methoxy-2-methylene-3-oxo-3,4-dihydro-2H-1,4-ben...-ME232696--0.936236.05516
8-Oxocoformycin-ME232703--1.548283.10379
Acetyl-beta-methylcholine-ME232707--4.616160.13318
afegostat-ME232715--3.704148.09671
Anhydroecgonine methyl ester-ME232716--4.362182.11754
Asparaginyl-4-hydroxyproline-ME232718--3.479245.10852
Asulam-ME232719--0.921231.04329
Cyprodenate_R1-ME232733--0.869228.19559
Cyprodenate_R2-ME232734--1228.1956
Deoxyribosetriphosphate-ME232740--4.377374.96286
dl-Bamethane-ME232743--4.116210.149
Ethyl N-acetyl-N-butyl-beta-alaninate_R1-ME232752--0.879216.15933
Ethyl N-acetyl-N-butyl-beta-alaninate_R2-ME232753--1.848216.15958
formyl-isoglutamine-ME232754--3.806175.07127
g-Aminobutyryl-lysine-ME232757--4.094232.16574
Heptanophenone-ME232766--0.873191.14282
Imagabalin-ME232773--3.526174.14883
ionene-ME232776--0.872175.14798
MDMA Methylene homolog-ME232786--3.466208.13318
mebutamate-ME232787--2.356233.1497
N-(1-{[Methyl(2-methyl-2-propanyl)carbamoyl]amino}...-ME232795--3.315289.18698
N-alpha-L-Acetyl-arginine-ME232806--4.039217.12965
n-Amylbenzene-ME232807--0.875149.13242
n-Hexanamide-ME232811--4.342116.1073
n-Hexanamide_R1-ME232809--4.684116.10732
n-Hexanamide_R2-ME232810--4.558116.10733
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxi...-ME232800--4.873216.17088
N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-oxi...-ME232801--3.812216.17067
N,N-Diisopropylethylamine (DIPEA)-ME232802--3.196130.15906
N-Tridecanoylglycine-ME232814--0.872272.22177
PEG n10-ME232823--1.944476.30704
PEG n6_R1-ME232826--1.422283.17523
PEG n6_R2-ME232827--1.336300.20172
PEG n6_R3-ME232828--1.432300.20166
PEG n7-ME232829--1.192314.21732
PEG n8-ME232830--1.669388.25421
PEG n9-ME232831--1.82432.28094
(R)-1-Aminopropan-2-ol-ME232645--4.433151.1441
(S-(R*,R*))-3-((1-Carboxy-3-phenylpropyl)amino)-2,...-ME232646--1.066397.1759
S_S-Dimethyl-beta-propiothetin-ME232843--4.259135.0475
Sulfanilic acid-ME232844--1.879174.02185
Tetrahydro-2-thiophenylacetic acid-ME232847--4.102147.04744
trans-Methyl dihydrojasmonate-ME232851--0.87227.16385
tybamate-ME232855--3.82275.19662
tyramine sulfate_R1-ME232857--1.252218.04805
tyramine sulfate_R2-ME232858--1.167218.04807
tyramine sulfate_R3-ME232859--1.085218.04811
UNII:212JQJ15PS-ME232860--0.875108.09419
UNII:6S7S02945H-ME232861--0.883212.2007
UNII:BI845A018T-ME232862--0.878211.1691
UNII:OG645J8RVW-ME232863--4.245241.15471
UNII:V18J24E25E-ME232864--4.548185.12856
Valpromide_R1-ME232866--5.445144.13846
Valpromide_R2-ME232867--4.822144.1384
Valpromide_R3-ME232868--4.452144.13837
Valyl-4-hydroxyproline-ME232869--3.314231.13397


Analysis: HILIC NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
4-Methylene-L-glutamine4-Methylene-glutamineME232887--3.899157.06114
5-Hydroxyisourate5-Hydroxyisouric acidME232888--0.922183.01541
5-L-Glutamyl-taurine5-L-Glutamyl-taurineME232889--1.202253.05017
6-Aminopenicillanate_R16-Aminopenicillanic acidME232891--0.926215.04942
6-Aminopenicillanate_R26-Aminopenicillanic acidME232892--1.747215.04929
AcamprosateAcamprosateME232893--2.756180.03304
Cholinesulfate_R1Choline sulfateME232897--1.926182.0486
Cholinesulfate_R2Choline sulfateME232898--2.467182.04857
L-HomocysteicacidHomocysteic acidME232904--0.917182.0125
HydroxyanthraquinoneHydroxyanthraquinoneME232903--0.921223.03937
nitecaponeNitecaponeME232906--0.912264.05182
N-UndecanoylglycineN-UndecanoylglycineME232907--1.505242.17615
Pantothenicacid(VitaminB5)Pantothenic acidME232908--3.772218.10333
SulfateSulfateME232910--3.483194.92683
Sulfosalicylic AcidSulfosalicylic acidME232911--0.916216.98108
TauropineTauropineME232912--0.911196.02814
L-ThreonicacidThreonic acidME232905--1.726135.0302
Xanthopterin-B2Xanthopterin-B2ME232915--1.118237.06296
Xanthurenicacid_R1Xanthurenic acidME232916--0.927204.02986
Xanthurenicacid_R2Xanthurenic acidME232917--1.021204.02986
Xanthurenicacid_R3Xanthurenic acidME232918--1.755204.02974
2_4-Dinitrophenylhydrazine-ME232878--0.906197.03116
2,5-dichlorobenzoquinone-ME232877--3.565174.93674
2-Amino-4-hydroxypteridine-6-carbaldehyde-ME232879--1.304190.03654
2-oxo-1_2-dihydroquinoline-4-carboxylate_R1-ME232880--0.921188.03479
2-oxo-1_2-dihydroquinoline-4-carboxylate_R2-ME232881--1.381188.03477
3-hydroxy-1H-quinolin-4-one_R1-ME232882--0.922160.03963
3-hydroxy-1H-quinolin-4-one_R2-ME232883--1.754160.03947
3-Sulfamoylalanine-ME232884--1.184167.01247
4-Formyl-2-methoxyphenyl hydrogen sulfate-ME232885--0.919230.99686
4-Hydroxy-8-(beta-D-talopyranosyloxy)-2-quinolinec...-ME232886--1.896366.08374
6-Acetyl-2-amino-1,7,8,9-tetrahydro-4H-pyrimido[4,...-ME232890--1.646220.08382
Asulam-ME232894--0.917229.0287
beta-D-glucuronamide-ME232895--1.501192.05215
capuride-ME232896--3.298185.12909
diethylmaleate_R1-ME232899--2.534171.06563
diethylmaleate_R2-ME232900--2.626171.06567
DL-Homolanthionine sulfone-ME232901--1.012267.06604
Ethyl N-acetyl-N-butyl-beta-alaninate-ME232902--1.832214.14465
[FAamino_oxo(6:0/2:0)]2-amino-3-oxo-hexanedioicaci...-ME232876--3.621174.04022
Sulfanilic acid-ME232909--1.863172.0067
tyramine sulfate_R1-ME232913--1.153216.0337
tyramine sulfate_R2-ME232914--1.217216.03317


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