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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
1,1-DimethylbiguanideMetforminME4271554091C0715176.7699129.102121
12-KETE12-Oxo-ETEME4271565283162C14807789.448301.214764
12-Keto-leukotriene B412-Oxo-LTB4ME4271575280876C05949640.487317.210692
13-L-Hydroperoxylinoleic acid13S-HpODEME4271585280720C04717747.949295.2257052
17a-EstradiolEstradiol-17alphaME42715968570C02537456.226272.1839318
1-Aminocyclopropanecarboxylic acid1-Aminocyclopropanecarboxylic acidME427160535C0123488.7725102.0549925
1-Methylhistidine1-MethylhistidineME42716164969C0115283.0252170.0919191
1-Methylnicotinamide1-Methyl nicotinamideME427162457C0291888.7717137.0706463
1-Pyrroline-2-carboxylic acid1-Pyrroline-2-carboxylic acidME427163440046C03564423.2125114.0547779
1-Pyrroline-4-hydroxy-2-carboxylate1-Pyrroline-4-hydroxy-2-carboxylateME427164440282C04282485.056130.0484038
2-Amino-4-oxopentanoic acid-ME427165439983C03341495.694132.0649345
2-Hydroxy-3-oxoadipate-ME427166439945C03217245.478176.0371306
2-Hydroxybutyric acid2-Hydroxybutyric acidME427167440864C05984124.558104.0529989
2-Ketobutyric acid3-Methyl pyruvic acidME42716858C0010972.1613102.0337463
3-Carbamoyl-2-phenylpropionaldehydePhenylacetylglycineME42716921350391C16587224.8955193.067897
3-Indoleacetonitrile3-IndoleacetonitrileME427170351795C02938743.3395156.1201207
3-Methylindole3-MethylindoleME4271716736C08313405.224132.0805163
4,5-Dihydroorotic acid4,5-Dihydroorotic acidME427172439216C0033734.74445158.9595787
4-Acetamidobutanoic acid4-Acetamidobutanoic acidME42717318189C02946401.0565146.0809443
4-Guanidinobutanal4-GuanidinobutanalME427174559C02647788.032130.0857545
4-Hydroxycinnamoylagmatine-ME4271755280691C04498251.616276.1435167
4-Oxoglutaramate4-Oxoglutaramic acidME427176440726C0557291.8466145.0500165
4-Pyridoxic acid4-Pyridoxic acidME4271776723C00847312.019184.0601935
5,6-Dihydro-5-fluorouracil-ME427178121997C16630124.558133.0314377
5-Amino-2-oxopentanoic acid5-Amino-2-oxopentanoic acidME427179439402C01110177.027131.0537975
5-Aminolevulinic acid5-Amino-levulinic acidME427180137C00430448.668132.0649936
5-Hydroxylysine5-HydroxylysineME4271813032849C1674176.4473163.107422
5-phosphonooxy-L-lysine-ME42718225163995C0336683.62715243.0732765
6-Amino-6-deoxyfutalosine-ME42718356927843C20773400.98413.138494
7,8-Diaminononanoate7,8-Diaminononanoic acidME427184652C01037450.2295171.147499
9-OxoODE9-OxoODEME4271869839084C14766688.305295.2256713
9(S)-HPODE9S-HpODEME4271859548877C14827788.309313.2365301
AdenineAdenineME427187190C00147122.099136.0621474
AdenosineAdenosineME42718860961C00212130.488268.102944
ADPADPME4271896022C00008116.7015428.0342211
AgmatineAgmatineME427190199C0017975.1086131.129007
Aminoadipic acidAminoadipic acidME42719192136C0095699.0157162.0751618
AMPAMPME4271926083C00020409.267348.0698035
Argininosuccinic acidArgininosuccinic acidME42719316950C0340687.6671291.1282762
AscorbateVitamin CME42719454670067C0007264.70245176.9711618
beta-Alaninebeta-AlanineME427195239C00099164.18190.05515283
beta-Alanyl-L-argininebeta-Alanyl-L-arginineME427196440637C05340325.537245.1486913
BetaineBetaineME427197247C0071991.6125118.0858548
(-)-Bornesitol-ME427152440078C03659503.1105195.0846287
CarnosineCarnosineME427198439224C00386732.958226.011588
CholineCholineME427199305C00114458.594104.1070038
CinnamaldehydeCinnamaldehydeME427200637511C00903722.441132.0649583
cis-3-Hydroxy-L-proline-ME4272017098652C19706560.1745132.0649734
cis-4-Hydroxy-D-prolinecis-4-Hydroxy-D-prolineME427202440014C0344066.0489131.9739774
CMPCMPME4272036131C00055101.759324.0574667
CreatineCreatineME427204586C0030096.4569132.0764965
CreatinineCreatinineME427205588C00791429.032114.0659432
CytosineCytosineME427206597C00380120.076112.0508128
DeoxyadenosineDeoxyadenosineME42720713730C00559166.14252.1087816
DeoxyuridineDeoxyuridineME42720813712C00526820.185228.1928867
D-FructoseFructoseME427209439163C00095746.623181.0138476
D-Glucose 1-phosphateGlucose 1-phosphateME42721065533C0010390.7304261.0359327
D-Glucuronic AcidGlucuronic acidME42721194715C00191363.34195.1227655
DiacetylDiacetylME427212650C00741396.43586.06032111
DihydrouracilDihydrouracilME427213649C0042934.7625115.0385444
Docosahexaenoic acidDocosahexaenoic acidME427214445580C06429469.5945328.1974242
Dodecanoic acidLauric acidME4272153893C0267934.736199.9868648
D-XyloseXyloseME427216135191C00181702.115151.0599894
EctoineEctoineME427217126041C0623199.3215143.0811648
ErgothioneineErgothioneineME4272183037043C05570104.49230.0950717
Erucic acidcis-Erucic acidME4272195281116C08316795.786338.3400627
ErythritolErythritolME427220222285C0050379.8027122.0580295
Ethylmethylacetic acid-ME4272218314C18319746.429102.1277664
Formylanthranilic acidFormylanthranilic acidME427222101399C0565380.5915166.0472312
gamma-Aminobutyric acidgamma-Aminobutyric acidME427223119C0033486.0205104.1070123
gamma-Glutamylalaninegamma-GlutamylalanineME427224-C03740122.6825219.0967091
gamma-L-Glutamyl-L-2-aminobutyrate-ME4272257014903C21015527.527233.0915628
Gamma-Linolenic acidgamma-Linolenic acidME4272265280933C06426459.5815278.1838754
Gentamicin C1a-ME42722772396C00908466.692432.2815649
Glycerophosphocholinesn-Glycero-3-phosphocholineME427228439285C0067087.7636258.1088466
GMPGMPME427229135398631C00144124.558364.0631585
Hydrogen phosphatePhosphoric acidME4272301004C0000990.3646598.98432855
HydroquinoneHydroquinoneME427231785C00530647.205110.0200619
Hydroxypyruvic acidHydroxypyruvic acidME427232964C00168148.789104.1070147
HypotaurineHypotaurineME427233107812C0051987.138110.0271397
HypoxanthineHypoxanthineME427234135398638C00262182.898137.0444764
IMPIMPME427235135398640C00130146.344349.0530318
IndoleIndoleME427236798C00463406.525117.0569398
IndoleacetaldehydeIndoleacetaldehydeME427237800C00637405.237160.0756009
Indoleglycerol phosphate-ME427238444150C0350688.8948288.0734722
InosineInosineME427239135398641C00294175.578269.0871425
Isocitric acidIsocitric acidME4272401198C00311119.225192.0321579
Isonicotinic acidIsonicotinic acidME4272415922C07446106.041124.0388045
Isovaleric acidIsovaleric acidME42724210430C0826283.8808102.0918121
KetoleucineKetoleucineME42724370C00233828.9615131.5332797
L-2,4-diaminobutyric acid2,4-Diaminobutyric acidME427244134490C03283127.252118.0651559
L-AlanineAlanineME42724571080C00041354.37190.05535746
L-alpha-Aminobutyric acid2S-Aminobutyric acidME42724680283C02356352.6615104.0704814
L-ArabinoseLyxoseME427247439195C00259622.616151.0611807
L-ArginineArginineME4272486322C0006283.4385175.1186823
L-AsparagineAsparagineME4272496267C0015285.3944133.0605342
L-Aspartic acidAspartic acidME4272505960C0004986.5264134.0445067
L-CarnitineCarnitineME42725110917C0031890.0513162.1121109
L-CysteineCysteineME4272525862C0009772.1613120.9808461
L-CystineCystineME42725367678C0049184.3297241.0303519
L-FucoseFucoseME42725425310C0050771.61605164.0675017
L-Glutamic acidGlutamic acidME42725533032C0002589.4163148.0599221
L-Glutamic gamma-semialdehydeL-Glutamic-gamma-semialdehydeME427256193305C01165348.561131.0488927
L-GlutamineGlutamineME4272575961C0006486.546147.0754336
L-HistidineHistidineME4272586274C0013582.9738156.0762018
L-Homophenylalanine-ME4272592724505C17235432.281180.101266
L-IsoleucineIsoleucineME4272606306C00407155.991132.1010224
Lithocholic acidLithocholic acidME4272619903C03990819.073376.310139
L-KynurenineKynurenineME427262161166C00328344.892209.0916773
L-LeucineLeucineME4272636106C00123187.807132.1010119
L-LysineLysineME4272645962C0004776.7699147.1119516
L-MethionineMethionineME4272656137C00073124.558150.0588596
L-Methionine S-oxideMethionine sulfoxideME427266158980C0298990.57166.0526567
L-PhenylalaninePhenylalanineME42726771567C00079348.5285166.1449463
L-Pipecolic acidPipecolic acidME427268-C00408270.406130.0856954
L-ProlineProlineME4272698988C00148624.623116.0700318
LumichromeLumichromeME4272705326566C01727579.117243.0867845
L-ValineValineME4272716287C00183122.099118.085965
Maleic acidMaleic acidME427272444266C0138465.991698.51191898
MannitolMannitolME4272736251C0039232.06325182.9844635
Methyl jasmonateMethyl jasmonateME4272745281929C11512733.108224.0110229
N6-Acetyl-L-lysineN6-AcetyllysineME42727592832C02727123.14189.1227571
N-Acetylglutamic acidN-Acetylglutamic acidME42727670914C00624198.96190.0706147
N-Acetyl-L-phenylalanineN-AcetylphenylalanineME42727774839C03519539.66208.0964184
N-AcetylornithineN-AcetylornithineME427278439232C00437104.647175.1074011
N-CarbamoylputrescineN-CarbamoylputrescineME427279502C00436675.443132.1003102
NiacinamideNiacinamideME427280936C00153124.854123.0546499
Nicotinuric acidNicotinuric acidME42728168499C05380429.2455181.0605111
NorepinephrineNorepinephrineME427282439260C0054734.736169.976027
Oleic acidOleic acidME427283445639C00712814.896282.2784345
OrnithineOrnithineME4272846262C0007776.7903133.0969038
Oxoglutaric acid2-Oxoglutaric acidME42728551C0002671.5327146.0303001
Palmitic acidPalmitic acidME427286985C00249783.765256.2608057
PC(18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z))PC 18:3(6Z,9Z,12Z)/18:3(6Z,9Z,12Z)*ME427287-C00157813.697778.542317
PhenolPhenolME427288996C0014671.630294.04540261
PhenylacetylglycinePhenylacetylglycineME42728968144C05598503.134194.0797223
Phosphohydroxypyruvic acidPhosphohydroxypyruvic acidME427290105C03232756.9265184.9861061
Phthalic acidPhthalic acidME4272911017C01606605.73149.0213459
Pimelic acidPimelic acidME427292385C0265645.8878159.9687483
PiperidinePiperidineME4272938082C01746187.80786.09677221
PorphobilinogenPorphobilinogenME4272941021C00931705.166226.1796775
Prostaglandin F2aPGF2alphaME4272955280363C00639711.7755337.2360904
Prostaglandin G2PGG2ME4272965280883C05956722.663351.2134583
Prostaglandin I2PGI2ME427297-C01312640.535335.2203698
PutrescinePutrescineME4272981045C00134673.68989.50661724
Pyroglutamic acidPyroglutamic acidME4272997405C01879234.485130.0484952
Pyrrole-2-carboxylic acidPyrrole-2-carboxylic acidME42730012473C05942756.83111.0201116
Pyrrolidonecarboxylic acidPyroglutamic acidME427301439685C02237271.754130.0485834
Pyrroline hydroxycarboxylic acidPyrroline hydroxycarboxylic acidME42730211966267C04281774.751130.0485597
Quinolinic acidQuinolinic acidME4273031066C0372272.1613167.0126785
(R)-5,6-Dihydrothymine-ME427153676415C21028206.427128.0700785
(S)-1-Pyrroline-5-carboxylate1-Pyrroline-5-carboxylic acidME427154440162C03912382.506114.0548
SaccharopineSaccharopineME427304160556C0044997.84545276.1178625
Salicylic acidSalicylic acidME427305338C00805725.437139.1115851
Se-MethylselenocysteineSe-MethylselenocysteineME427306147004C05689489.585182.9847013
SorbitolSorbitolME4273075780C00794461.426182.9837842
SpermidineSpermidineME4273081102C0031567.422146.1646788
SphingosineSphingosineME4273095280335C00319786.666300.2895361
Stearic acidStearic acidME4273105281C01530455.061284.1845558
Stearidonic acidStearidonic acidME4273115312508C16300788.145277.2153703
TaurineTaurineME4273121123C0024586.9856126.0218617
ThiamineThiamineME4273131130C0037886.588265.1098367
ThymineThymineME4273141135C00178345.739127.0498345
TryptophanolTryptophanolME42731510685C00955614.971162.0910658
TyramineTyramineME4273165610C00483344.208138.0911296
TyrosolTyrosolME42731710393C06044741.836121.0646746
UDP-N-acetyl-D-mannosamine-ME427318449043C01170151.5115608.0876462
UMPUMPME4273196030C00105115.768325.0418156
UracilUracilME4273201174C00106125.162113.0342306
UridineUridineME4273216029C00299208.17245.0758387
Vanillylmandelic acidVanillylmandelic acidME4273221245C05584704.855198.1847765
XanthineXanthineME4273231188C00385193.367153.0398059


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
12,13-DHOME12,13-DiHOMEME42732710236635C14829769.6865313.2387761
15-Deoxy-d-12,14-PGJ215-Deoxy-delta-12,14-PGJ2ME4273285311211C14717824.501315.1969487
2,4,6/3,5-Pentahydroxycyclohexanone-ME427329439294C00691683.774177.0389492
(2R)-2-Hydroxy-3-(phosphonatooxy)propanoate3-Phosphoglyceric acidME427324439183C0019769.9671166.9741765
3,7-Dimethyluric acid3,7-Dimethyluric acidME42733083126C16360325.999195.0499548
3-Hydroxybenzoic acid3-Hydroxybenzoic acidME4273317420C00587522.037137.02245
4-Hydroxybenzoate4-Hydroxybenzoic acidME427332135C00156616.86137.0225807
5-Aminopentanoic acid5-Aminopentanoic acidME427333138C00431758.6375115.9193179
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME4273341826C05635800.627191.1072311
5-KETE5-Oxo-ETEME4273355283159C14732827.8825317.212698
9,10-DHOME9,10-DiHOMEME4273369966640C14828716.832313.2389506
9,10-Epoxyoctadecenoic acid9(10)-EpOMEME4273375316080C14825823.34295.2276656
Arachidic acidArachidic acidME42733810467C06425787.394311.1695885
Bovinic acidRumenic acidME4273395280644C04056809.1465279.2332889
Caprylic acidCaprylic acidME427340379C0642384.0343124.9900393
Chenodeoxycholic acidChenodeoxycholic acidME42734110133C02528803.6795391.2840809
Citric acidCitric acidME427342311C0015869.3071192.0225378
CitrullineCitrullineME4273439750C0032791.0588174.0874126
CytidineCytidineME4273446175C00475170.516242.0779553
Cytidine monophosphate N-acetylneuraminic acidCytidine monophosphate N-acetylneuraminic acidME427345448209C0012877.4376613.1386744
D-ArabitolArabitolME42734694154C0190493.6827151.0600882
DehydroepiandrosteroneDehydroepiandrosteroneME4273475881C01227833.982269.2127349
DeoxyinosineDeoxyinosineME427348135398593C05512318.535251.0785216
D-Erythrose 4-phosphateErythrose 4-phosphateME427349122357C0027975.5135199.0006605
D-GlucoseGlucoseME4273505793C00031154.165161.0453011
dGMPdGMPME427351135398597C00362108.15346.0553488
dGTPdGTPME427352135398599C0028679.4116505.987539
D-MannoseMannoseME42735318950C00159173.748180.0649138
Docosapentaenoic acid (22n-3)DPAME4273545497182C16513777.123329.2498095
D-Phenyllactic acidL-3-Phenyllactic acidME427355643327C05607694.035165.0550334
D-RiboseRiboseME4273565779C00121421.517149.0450578
dTMPdTMPME4273579700C00364114.012321.0489398
FMNFMNME427358643976C00061394.247455.0945089
gamma-Glutamylcysteinegamma-GlutamylcysteineME427359123938C0066990.775248.9600771
Gentisic acidGentisic acidME4273603469C00628440153.0191583
Gluconic acidGluconic acidME42736110690C0025782.2079195.0499712
Glucosamine 6-phosphateGlucosamine 6-phosphateME427362440997C0035279.8284258.0379207
Glyceric acidGlyceric acidME427363439194C0025882.8313105.0178319
Glycerol 3-phosphatesn-Glycero-3-phosphateME427364439162C0009376.5166171.0053322
GuanineGuanineME427365135398634C00242181.527150.0399875
GuanosineGuanosineME427366135398635C00387309.616282.0845306
Guanosine-5'-triphosphateGTPME427367135398633C0004471.49065521.9837173
Kynurenic acidKynurenic acidME4273683845C01717359.945188.0344007
L-AllothreonineAllothreonineME42736999289C05519232.28118.0492046
L-Aspartate-semialdehydeAspartate-semialdehydeME427370439235C00441212.287116.0343108
L-HomoserineHomoserineME42737112647C00263331.073118.0491987
Lipoxin B4Lipoxin B4ME4273725280915C06315727.0675351.2191485
L-SerineSerineME4273735951C0006587.048104.0337894
L-SorboseSorboseME427374439192C0024792.0136161.0445814
L-ThreonineThreonineME4273756288C0018889.9258118.0498643
L-TyrosineTyrosineME4273766057C00082126.584180.064954
L-Xylonate-ME4273776971043C05411378.219147.0281613
Methyl beta-D-galactosideMethyl beta-D-galactosideME42737894214C03619817.774194.0817186
Methylmalonic acidMethylmalonic acidME427379487C02170699.426117.0175994
myo-InositolMyo-inositolME427380892C00137148.321179.054133
N-Acetyl-D-glucosamineN-Acetyl-D-glucosamineME427381439174C0014097.7514220.0821875
N-Acetyl-D-Glucosamine 6-PhosphateN-Acetyl-glucosamine 6-phosphateME427382440996C0035777.7061300.0500697
N-Acetyl-L-glutamate 5-semialdehydeN-Acetyl-glutamate 5-semialdehydeME427383192878C01250106.3505172.0605271
N-Formyl-L-methionineN-FormylmethionineME427384439750C03145129.864176.0375737
N-Glycolylneuraminic acidN-Glycolylneuraminic acidME427385440001C0341081.6776324.0930307
Nicotinic acidNicotinic acidME427386938C00253476.291122.0226881
O-PhosphoethanolaminePhosphoethanolamineME4273871015C0034680.4042140.0104923
Oxoadipic acidOxoadipic acidME42738871C00322139.704158.9772125
Pantothenic acidPantothenic acidME4273896613C00864125.153218.1033726
PantothenolPantothenolME427390131204C05944363.6765204.1235351
PhenylethylaminePhenylethylamineME4273911001C0533236.3739121.0278242
Phenylpyruvic acidPhenylpyruvic acidME427392997C00166402.689163.0403003
Prostaglandin A2PGA2ME4273935280880C05953749.32333.2075611
Prostaglandin D2PGD2ME427394448457C00696623.916351.2174759
Prostaglandin H2PGH2ME427395445049C00427699.533333.207521
Pyridoxal phosphatePyridoxal 5'-phosphateME4273961051C00018406.742247.0277287
Pyruvic acidPyruvic acidME4273971060C00022150.11287.00705849
(R)-3-Hydroxybutyric acid3R-Hydroxybutyric acidME42732592135C01089411.817103.0377711
RiboflavinRiboflavinME427398493570C00255455.584375.1307137
Rosmarinic acidRosmarinic acidME4273995281792C01850443.833359.0776459
(S)-3-Methyl-2-oxopentanoic acid(S)-3-Methyl-2-oxopentanoic acidME427326439286C00671686.7515129.0540849
S-AdenosylhomocysteineS-AdenosylhomocysteineME427400439155C00021307.353383.1149529
SarcosineSarcosineME4274011088C0021394.321988.03899243
scyllo-InositolMyo-inositolME427402892C06153520.033179.0563173
StachyoseStachyoseME427403439531C01613102.349665.2127538
Succinic acidSuccinic acidME4274041110C0004273.65685118.0212321
ThreonateThreonic acidME4274055460407C0162082.648135.0285214
Thromboxane B2TXB2ME4274065280890C05963576.947369.2279428
trans-Cinnamatetrans-Cinnamic acidME427407444539C00423677.978146.9652016
TrehaloseTrehaloseME4274087427C01083100.438341.1096423
Uric acidUric acidME4274091175C0036695.9409167.0199002
Uridine diphosphate-N-acetylglucosamineUDP-N-acetylglucosamineME427410445675C0004380.87155606.0815887
Urocanic acidUrocanic acidME427411736715C00785109.751137.0342178
XanthosineXanthosineME42741264959C01762317.7155283.0688276
Xanthurenic acidXanthurenic acidME4274135699C02470336.904204.0295621


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