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Analysis: Reversed phase POSITIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
L-threonineThreonineME767917--5.404102.04852
2-oxobutanoate3-Methyl pyruvic acidME768003--5.792102.08601
betaine aldehydeBetaine aldehydeME767966--5.395102.09228
cholineCholineME767960--0.601104.10603
D-serineD-SerineME767945--0.655106.04913
1,4-benzoquinoneQuinoneME768008--0.701109.13385
cytosineCytosineME767954--0.927110.03559
L-prolineProlineME767918--0.778116.06921
glycine betaineBetaineME767937--0.743118.07999
PurinePurineME767903--3.305119.03925
L-phenylalaninePhenylalanineME767919--3.292120.08137
2-phenylethylaminePhenylethylamineME768002--3.336122.09697
nicotinamideNiacinamideME767910--1.233123.04985
nicotinic acidNicotinic acidME767909--14.345124.08812
taurineTaurineME767898--0.775126.02324
5-oxo-L-prolinePyroglutamic acidME767984--0.762130.04541
5-aminolevulinic acid5-Amino-levulinic acidME767987--2.621130.05109
D-Pyroglutamic acid-ME767946--0.663130.0527
N-acetylputrescineN-AcetylputrescineME767911--0.703131.11984
creatineCreatineME767956--2.577132.07671
L-leucineLeucineME767922--1.529132.09427
glycylglycineGly-GlyME767936--0.946133.11069
L-ornithineOrnithineME767920--0.704133.15616
D-aspartic acidD-Aspartic acidME767953--3.493134.04527
hypoxanthineHypoxanthineME767933--6.273137.0464
4-aminobenzoic acidp-Aminobenzoic acidME767993--1.989138.04245
N-methylnicotinateTrigonellineME767908--5.749138.04387
4-aminobenzoatep-Aminobenzoic acidME767994--2.024138.05186
O-phosphoethanolaminePhosphoethanolamineME767905--0.666142.02922
octanoic acidCaprylic acidME767906--9.947143.11243
4-Hydroxyquinoline4-HydroxyquinolineME767990--4.985144.05547
coumarinCoumarinME767957--0.402145.1239
adipic acidAdipic acidME767971--3.258145.13022
spermidineSpermidineME767900--0.425146.16467
5-methylcytosine5-MethylcytosineME767985--15.117148.05226
L-glutamic acidGlutamic acidME767924--0.76148.05713
(R)-mevalonic acidMevalonic acidME768012--9.911148.09253
3,4-dihydroxymandelic acid3,4-Dihydroxymandelic acidME768001--0.398149.02277
L-methionineMethionineME767921--4.97150.05899
4-hydroxyphenylacetic acid4-Hydroxyphenylacetic acidME767991--0.654151.04105
guanineGuanineME767935--4.755152.06134
9H-xanthine-ME767979--2.489153.03685
ribitolRibitolME767902--14.38153.07762
10-Hydroxydecanoic acid10-Hydroxydecanoic acidME768007--9.459153.12762
3-hydroxyanthranilic acid3-Hydroxyanthranilic acidME767996--0.71154.06052
dopamineDopamineME767948--7.939154.09137
beta-Pyrazol-1-ylalanine-ME767965--0.457156.07341
(S)-(+)-allantoinAllantoinME768010--6.368157.05092
adenineAdenineME767974--3.499158.04562
tryptamineTryptamineME767894--3.479159.09499
(R)-carnitineCarnitineME768013--0.619162.11923
D-phenylalanineD-PhenylalanineME767947--3.063166.08585
4-hydroxymandelic acid4-Hydroxymandelic acidME767992--0.029167.11278
4-acetamidobutanoate4-Acetamidobutanoic acidME767995--3.917168.05714
Acetyl-L-leucineN-AcetylleucineME767975--8.388174.11609
L-arginineArginineME767927--0.825175.11089
N-acetyl-L-aspartic acidN-Acetylaspartic acidME767913--3.474176.05678
Hydroxyphenyllactic acidHydroxyphenyllactic acidME767934--2.327181.05212
L-tyrosineTyrosineME767916--1.75182.08583
Indole-3-acrylic acidIndoleacrylic acidME767931--3.413188.06987
L-arabinitol-ME767928--0.555190.91325
4-nitroquinoline N-oxide4-Nitroquinoline N-oxideME767989--1.185191.04568
5-Methoxytryptophol5-MethoxytryptopholME767986--6.731192.09578
PhenylacetylglycinePhenylacetylglycineME767904--3.392194.20171
D-glucono-1,5-lactoneGluconolactoneME767950--1.256199.02055
N-acetyl-D-galactosamineN-AcetylgalactosamineME767915--0.832204.07819
D-tryptophanD-TryptophanME767944--1.177205.08177
N-phosphocreatinePhosphocreatineME767907--2.955212.04243
(R)-pantothenic acid-ME768011--3.635220.1069
5-Acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME767988--1.22221.06371
alpha-D-glucose 6-phosphate-ME767969--3.182225.0162
uridineUridineME767893--6.178243.0782
biotinBiotinME767964--7.083243.08041
N-acetyl-D-glucosamineN-AcetylglucosamineME767914--6.982244.07959
L-gamma-glutamyl-L-cysteine-ME767925--1.628249.05963
isopalmitic acidIsopalmitic acidME767930--9.886257.25183
D-mannose 6-phosphateMannose 6-phosphateME767949--2.918261.03409
creatinineCreatinineME767955--0.707263.15082
adenosineAdenosineME767973--0.916268.09741
estroneEstroneME767942--2.924268.90298
N-acetylneuraminateN-Acetylneuraminic acidME767912--3.039274.09799
gamma-linolenic acidgamma-Linolenic acidME767941--9.979277.2135
alpha-linolenic acidalpha-Linolenic acidME767968--3.181277.29999
linoleateLinoleic acidME767923--9.941279.23764
(S)-3-methyl-2-oxovaleric acid-ME768009--3.206281.10062
testosteroneTestosteroneME767897--7.99289.22617
(N(omega)-L-arginino)succinic acid-ME768014--1.17291.12689
5'-S-methyl-5'-thioadenosine5'-MethylthioadenosineME767983--3.415298.09558
Ac-Asp-Glu-ME767977--3.866305.09802
glutathioneGlutathioneME767940--2.52308.08969
icosanoic acidArachidic acidME767932--3.384311.35406
3alpha-hydroxy-5beta-pregnan-20-one-ME767998--11.486319.26627
11-deoxycortisol11-DeoxycortisolME768006--6.329347.21979
corticosteroneCorticosteroneME767959--6.642347.22241
adenosine 5'-monophosphateAMPME767972--3.367348.07007
2'-deoxyguanosine 5'-monophosphatedGMPME768004--4.054348.07288
3'-AMP3'-AMPME767997--4.192349.07605
SulochrinSulochrinME767899--0.044355.07748
deoxycholic acidDeoxycholic acidME767952--8.887357.28296
alpha,alpha-trehaloseTrehaloseME767970--0.83365.10309
7alpha-hydroxycholesterol7alpha-Hydroxy-cholesterolME767981--13.594367.34421
cholesterolCholesterolME767961--13.176369.35339
riboflavinRiboflavinME767901--4.264377.14532
desmosterolDesmosterolME767951--11.367385.34683
3alpha,7alpha-dihydroxy-5beta-cholestan-26-oic aci...-ME767999--0.395391.29343
7-ketocholesterol7-Oxo-cholesterolME767980--6.488399.32504
ACar 17:2CAR 17:2ME767978--8.893410.32578
7alpha-hydroxycholest-4-en-3-one7alpha-Hydroxy-4-cholesten-3-oneME767982--9.078423.33325
lanosterolLanosterolME767929--0.943426.46658
leukotriene D4LTD4ME767926--9.014500.30276
epitestosteroneEpitestosteroneME767943--9.141577.41559
acetic acidAcetic acidME767976--0.90258.98958
glutathione disulfideOxidized glutathioneME767939--3.38613.16516
3',5'-cyclic AMP3',5' cyclic AMPME768000--3.341657.09113
cortisoneCortisoneME767958--6.416719.1037
butanalButanalME767963--0.70573.0742
glycineGlycineME767938--1.18874.02181
1-MethylguanidineMethylguanidineME768005--0.67574.06058
chenodeoxycholic acidChenodeoxycholic acidME767962--7.253785.59113
TripalmitinTG 16:0/16:0/16:0ME767895--3.411824.70056
beta-alaninebeta-AlanineME767967--0.70890.05482
triglyceride-ME767896--4.342955.77295


Analysis: Reversed phase NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
isovaleric acidIsovaleric acidME768102--6.785101.00727
3-aminoisobutyric acid3-Aminoisobutanoic acidME768182--0.605102.05459
acetoacetic acidAcetoacetic acidME768163--1.928103.0406
benzaldehydeBenzaldehydeME768150--11.181107.0497
m-cresolm-CresolME768081--12.807107.05318
hypotaurineHypotaurineME768109--14.311108.01983
2,6-Dihydroxypyridine2,6-DihydroxypyridineME768194--3.13112.04118
2-Butynedioic acid-ME768191--0.563112.98486
uracilUracilME768020--0.912113.01962
5-aminolevulinic acid5-Amino-levulinic acidME768170--1.76114.05408
maleic acidMaleic acidME768082--3.346115.0012
5,6-dihydrouracilDihydrouracilME768171--5.285115.13024
hexanoic acidCaproic acidME768111--0.413115.92464
methylmalonate(2-)Methylmalonic acidME768078--0.894117.00939
succinate(2-)Succinic acidME768036--5.999117.02383
phenylacetaldehydePhenylacetaldehydeME768055--0.892119.04485
L-valineValineME768083--7.82119.0884
anthranilate2-Aminobenzoic acidME768153--3.369120.03519
benzoic acidBenzoic acidME768149--0.696121.02245
ureaUreaME768019--0.923121.21423
nicotinic acidNicotinic acidME768068--3.393121.99454
L-cysteineCysteineME768096--13.824122.03013
4-hydroxybenzaldehyde4-HydroxybenzaldehydeME768176--3.966123.04214
4-methylcatechol4-MethylcatecholME768173--0.712123.04806
taurineTaurineME768033--0.692124.0066
2-Hydroxyethanesulfonic acid2-HydroxyethanesulfonateME768188--4.754124.99538
2-oxobutanoate3-Methyl pyruvic acidME768187--0.69125.01164
thymineThymineME768026--8.82127.08775
D-Pyroglutamic acid-ME768128--3.204128.03412
Hexanoic acid, 5-oxo--ME768110--0.703128.9799
citraconic acidCitraconic acidME768140--3.696129.01897
cis-aconitate(3-)cis-Aconitic acidME768141--4.382129.01973
L-pipecolic acidPipecolic acidME768085--11.402130.09372
4-methyl-2-oxopentanoateKetoleucineME768174--3.357130.56944
mesaconic acidMesaconic acidME768079--6.381130.62755
oxaloacetate(2-)Oxaloacetic acidME768058--14.425130.99663
L-asparagineAsparagineME768099--0.645131.04686
L-norleucineNorleucineME768086--3.271132.10892
(S)-malate(2-)Malic acidME768201--1.972133.01315
indoxyl sulfateIndoxyl sulfateME768107--8.517134.06361
hypoxanthineHypoxanthineME768108--0.92135.03107
N-phenylacetamideN-AcetylarylamineME768065--6.848136.06961
urocanateUrocanic acidME768018--1.119137.03275
4-nitrophenol4-NitrophenolME768172--5.82138.02003
O-phosphoethanolaminePhosphoethanolamineME768061--1139.98969
acetyl dihydrogen phosphateAcetylphosphateME768162--7.016140.05719
cis,cis-Muconic acid-ME768142--8.513141.04674
2-oxoglutarate(2-)2-Oxoglutaric acidME768186--1.273145.01396
glutamineGlutamineME768119--0.656145.0616
L-glutamic acidGlutamic acidME768093--0.721146.04573
spermineSpermineME768038--0.716146.15878
spermidineSpermidineME768039--3.383146.17197
Citramalic acidCitramalic acidME768139--3.548147.02742
L-citramalic acid-ME768098--2.621147.03227
L-lysineLysineME768087--0.654147.15175
D-LysineD-LysineME768129--1.058147.18654
xanthineXanthineME768015--2.12151.03128
3-hydroxyphenylacetic acid3-Hydroxyphenylacetic acidME768181--4.126151.04173
L-histidineHistidineME768091--5.378153.99576
(S)-(+)-allantoinAllantoinME768204--5.467156.87108
suberic acidSuberic acidME768037--5.207157.08316
nonanoic acidPelargonic acidME768066--0.899157.20108
3-Nitropropionic acidBovinocidinME768178--0.634157.98737
trans-4-coumaric acid-ME768025--5.475165.05458
quinolinic acidQuinolinic acidME768045--6.905166.01491
3-Methoxyanthranilate3-Methoxyanthranilic acidME768179--7.135166.05431
7,9-dihydro-1H-purine-2,6,8(3H)-trioneUric acidME768166--0.939167.02667
4-hydroxymandelic acid4-Hydroxymandelic acidME768175--6.368167.1124
synephrineSynephrineME768034--6.357167.89114
N-(2-furoyl)glycine2-FuroylglycineME768073--0.79168.04796
4-acetamidobutanoate4-Acetamidobutanoic acidME768177--6.361168.06235
phosphoenolpyruvatePhosphoenolpyruvic acidME768054--14.38168.98924
dihydroxyacetone phosphateDihydroxyacetone phosphateME768130--3.201168.99329
sn-glycerol 3-phosphatesn-Glycero-3-phosphateME768040--2.212171.00775
decanoateCapric acidME768134--6.354171.1954
Acetyl-L-leucineN-AcetylleucineME768161--13.234172.10036
phenyl hydrogen sulfatePhenyl hydrogen sulfateME768056--14.362172.99402
isocitrate(3-)Isocitric acidME768106--4.904173.01349
N(2)-acetyl-L-ornithineN-AcetylornithineME768075--0.814173.09435
L-ascorbateVitamin CME768100--11.796175.0265
allantoateAllantoic acidME768158--3.143175.04762
TheanineN(5)-Ethyl-glutamineME768031--3.118175.11304
L-citrullineCitrullineME768097--0.911176.22679
S-carboxymethyl-L-cysteineS-Carboxymethyl-cysteineME768042--6.059178.01645
Cyclamic acidCyclamic acidME768135--11.701178.05603
theophyllineTheophyllineME768029--14.99178.98309
N-benzoylglycineHippuric acidME768069--5.428180.0714
theobromineTheobromineME768030--0.93180.80486
1,7-dimethylxanthineParaxanthineME768199--0.904181.21915
(R)-adrenalineEpinephrineME768206--6.6182.08582
3-(4-hydroxyphenyl)lactateHydroxyphenyllactic acidME768185--13.001183.07069
O-phospho-L-serinePhosphoserineME768060--0.604186.01566
N-acetyl-L-glutamic acidN-Acetyl-mannosamineME768071--0.629188.0009
citric acidCitric acidME768137--4.81191.01927
citrate(3-)Citric acidME768138--4.583191.01968
isocitric acidIsocitric acidME768105--1.1191.02193
D-Gluconic acidGluconic acidME768132--0.859195.05025
orotateOrotic acidME768059--10.889195.07562
L-gulono-1,4-lactone-ME768092--1.509201.0444
sebacic acidSebacic acidME768041--6.023201.11253
5-methoxyindole-3-acetic acid5-Methoxyindoleacetic acidME768168--3.48204.05244
lipoic acidLipoic acidME768088--0.791205.03259
L-tryptophanTryptophanME768084--6.35205.23129
Glycine, N-[(phenylmethoxy)carbonyl]--ME768116--4.861208.06798
Mucic acidGalactaric acidME768077--2.604209.02829
1,3,7-Trimethyluric acid1,3,7-Trimethyluric acidME768200--0.838209.07169
porphobilinogenPorphobilinogenME768051--6.352210.07623
nonanedioic acidAzelaic acidME768067--6.124211.10141
2-deoxy-D-ribose 5-phosphateDeoxyribose 5-phosphateME768190--8.647213.15298
tridecanoic acidTridecylic acidME768024--13.46213.19589
(5-hydroxyindol-3-yl)acetic acid-ME768208--0.695214.04718
L-dopaDOPAME768095--0.696215.11174
12-hydroxylauric acid12-Hydroxy lauric acidME768197--9.486215.1656
(R)-pantothenic acid-ME768205--3.367218.10478
N-acetyl-D-mannosamineN-Acetyl-mannosamineME768072--0.855222.10184
tetradecanoate-ME768032--5.367227.19695
lipoamideLipoamideME768089--4.727228.04991
pentadecanoic acidPentadecylic acidME768057--13.871241.21671
thymidineThymidineME768027--0.708243.09727
pyridoxal 5'-phosphatePyridoxal 5'-phosphateME768047--4.556246.00963
hexadecanoic acidPalmitic acidME768112--6.298258.17566
D-glucopyranose 1-phosphate-ME768131--2.623258.99551
beta-D-glucose 6-phosphate-ME768147--2.946259.0228
alpha-D-galactose 1-phosphateGalactose 1-phosphateME768155--2.621259.03207
Leucine, N-carboxy-, N-benzyl ester, L--ME768094--0.716264.12451
adenosineAdenosineME768159--2.756266.08731
2'-deoxyguanosineDeoxyguanosineME768189--14.867267.87357
5-Hydroxymethylcytidine-ME768169--7.35272.08603
3alpha-hydroxy-5beta-androstan-17-oneEtiocholanoloneME768183--1.058273.1011
17beta-hydroxy-5alpha-androstan-3-one-ME768196--6.304273.2009
linoleateLinoleic acidME768090--8.465279.23035
oleic acidOleic acidME768063--7.683281.24789
octadecanoic acidStearic acidME768064--12.655283.2645
kaempferolKaempferolME768101--3.628287.26959
epiandrosteroneEpiandrosteroneME768125--0.694291.21616
6-phospho-D-gluconic acid6-Phosphogluconic acidME768167--14.34294.05872
arachidonic acidArachidonic acidME768152--11.523303.22937
N(2)-phenylacetyl-L-glutamine-ME768074--13.117303.23404
glutathioneGlutathioneME768118--0.864306.0766
all-cis-5,8,11,14,17-icosapentaenoic acid-ME768157--13.428306.25247
N-acetylneuraminic acidN-Acetylneuraminic acidME768070--2.615308.10001
piperinePiperineME768052--1.647324.08679
all-cis-docosa-4,7,10,13,16,19-hexaenoic acid-ME768156--8.753327.22461
3',5'-cyclic AMP3',5' cyclic AMPME768184--5.644330.06964
isopyridoxalIsopyridoxalME768103--5.083333.10901
prostaglandin J2PGJ2ME768049--6.697333.20273
8,15-Leukotriene B48,15-DiHETEME768164--7.994335.22546
(S)-dihydroorotic acid-ME768203--0.922337.03052
alpha-D-glucose 1,6-bisphosphateGlucose 1,6-bisphosphateME768154--3.796341.00281
melibioseMelibioseME768080--3.137343.00729
sucroseSucroseME768035--2.885343.09985
omeprazoleOmeprazoleME768062--0.928346.12305
20-hydroxy-leukotriene B420-Hydroxy LTB4ME768193--7.625351.21799
11-epi-prostaglandin F2alpha-ME768198--7.053353.23346
2-amino-2-deoxy-D-glucopyranose-ME768192--0.913359.15701
myo-inositolMyo-inositolME768076--0.71361.13266
cortisolCortisolME768136--8.812363.24307
thromboxane B3TXB3ME768028--14.341367.21304
riboflavinRiboflavinME768044--4.27375.1301
7alpha-hydroxycholest-4-en-3-one7alpha-Hydroxy-4-cholesten-3-oneME768165--6.533383.32639
calciolVitamin D3ME768145--5.296385.62033
deoxycholic acidDeoxycholic acidME768133--8.757391.28577
cholic acidCholic acidME768143--7.398407.29559
cholesterolCholesterolME768144--8.386409.34024
ursodeoxycholic acidUrsodeoxycholic acidME768017--6.85431.23651
FADFADME768123--1.115437.08469
FMNFMNME768122--8.985454.09677
UTPUTPME768016--3.645482.95682
glycocholateGlycocholic acidME768115--9.383504.26797
ATPATPME768151--8.628505.98712
beta-D-Glucose 1-phosphate-ME768148--2.921519.05139
UDP-alpha-D-xyloseUDP-D-xyloseME768021--3.057535.02417
genisteinGenisteinME768120--8.832538.5885
dTDP-alpha-D-glucosedTDP-glucoseME768127--3.149563.07312
protoporphyrinProtoporphyrinME768048--0.902563.26392
UDP-alpha-D-glucose-ME768022--5.116584.07776
EnterodiolEnterodiolME768126--8.477605.31555
ethanolamineEthanolamineME768124--12.01961.98909
isomaltoseIsomaltoseME768104--0.605682.94836
propionatePropionic acidME768050--8.99169.00558
1H-imidazoleImidazoleME768195--0.65569.06448
acrylateAcrylic acidME768160--1.97571.01392
glyoxylic acidGlyoxylic acidME768113--1.89372.99107
glycineGlycineME768117--0.6474.0241
glycolateGlycolic acidME768114--2.44175.00948
trimethylenediamine1,3-DiaminopropaneME768023--4.13575.10694
(R)-1-Aminopropan-2-ol-ME768207--0.66976.09068
piperidinePiperidineME768053--0.92386.00288
gamma-aminobutyric acidgamma-Aminobutyric acidME768121--8.628861.54565
pyruvic acidPyruvic acidME768046--1.0687.00783
butane-2,3-dioneDiacetylME768146--13.88687.0455
sarcosineSarcosineME768043--9.25588.04918
3-hydroxypropionateHydroxypropionic acidME768180--0.90688.98912
(S)-lactateLactic acidME768202--11.40989.02286


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