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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
CyclohexanamineCyclohexylamineME258021---100.1122
Cyclopropanecarboxylic acid, 1-amino-1-Aminocyclopropanecarboxylic acidME258022---102.0551
L-.alpha.-Amino-.gamma.-butyrolactone-ME258082---102.0551
2-Ketobutyric acid3-Methyl pyruvic acidME257946---103.0391
1,1,3-Trimethylurea-ME257919---103.0834
BiuretBiuretME258014---104.0455
gamma-Aminobutyric acidgamma-Aminobutyric acidME258052---104.0707
CholineCholineME258017---104.107
BenzamideBenzamideME258009---105.0337
(S)-(-)-.alpha.-Methylbenzylamine-ME257912---105.07
1-Cyclohexylethanol-ME257925---111.117
CytosineCytosineME258029---112.0506
HistamineHistamineME258070---112.0794
2-Furancarboxylic acid2-Furoic acidME257943---113.0234
3-Furancarboxylic acid3-Furoic acidME257953---113.0265
UracilUracilME258167---113.0347
DL-Mevalonic acid lactone-ME258035---113.0598
1-MethylhydantoinN-MethylhydantoinME257933---115.0578
ProlineProlineME258139---116.073
BetaineBetaineME258011---118.0863
ValineValineME258172---118.0863
2-Pyridylacetic acid3-Pyridylacetic acidME257951---120.0445
ThreonineThreonineME258158---120.0657
Betaine aldehyde cationBetaineME258012---120.1021
Phenylacetaldehyde B-ME258132---121.064
NiacinamideNiacinamideME258114---123.0554
meso-ErythritolErythritolME258096---123.0653
trans,cis-3,6-Nonadien-1-ol-ME258162---123.1169
Nicotinic acidNicotinic acidME258116---124.0395
MaltolMaltolME258094---127.0359
1,3,5-Benzenetriol-ME257923---127.0391
4-Hydroxy-6-methyl-2-pyrone-ME257968---127.042
ThymineThymineME258160---127.0495
4-Imidazoleacetic acidImidazoleacetic acidME257973---127.0503
O-Acetyl-L-serineO-AcetylserineME258124---130.05
N-MethylprolineN-Methyl-prolineME258120---130.0864
Pipecolic acidPipecolic acidME258137---130.0864
N-AcetylputrescineN-AcetylputrescineME258111---131.1185
AgmatineAgmatineME257997---131.1303
HydroxyprolineHydroxyprolineME258071---132.0667
CreatineCreatineME258020---132.0697
N-MethylvalineN-Methyl-valineME258121---132.1028
CinnamaldehydeCinnamaldehydeME258018---133.0613
AsparagineAsparagineME258005---133.0637
(2S,3S)-(-)-3-Phenylglycidol-ME257911---133.0639
4-Ethylbenzoic acid4-Ethylbenzoic acidME257965---133.0648
Perillaldehyde-ME258129---133.103
Aspartic acidAspartic acidME258007---134.0449
4-Hydroxybenzylcyanide4-HydroxybenzeneacetonitrileME257969---134.0456
3-Hydroxynorvaline3-HydroxynorvalineME257956---134.0834
.alpha.-Pinene oxide-ME257913---135.1155
2-Phenylacetamide2-PhenylacetamideME257949---136.0817
.beta.-Methylphenethylamine-ME257914---136.1122
4-Hydroxy-3-methoxybenzyl alcohol4-Hydroxy-3-methoxybenzenemethanolME257967---137.0651
1-Methylnicotinamide cation-ME257934---137.0712
4-Aminobenzoic acidp-Aminobenzoic acidME257964---138.0643
Phenylethanolamine B-ME258133---138.0919
L-HistidinolL-HistidinolME258086---142.0977
4-Methyl-5-thiazoleethanol?5-(2-Hydroxyethyl)-4-methylthiazoleME257975---144.0489
1-Propanamine, N,N-dipropyl--ME257938---144.1749
EthylhexanoateEthyl hexanoateME258045---145.1206
Indole-3-carboxaldehyde A-ME258077---146.0626
4-Hydroxyquinoline4-HydroxyquinolineME257972---146.0635
2-Hydroxyquinoline2-HydroxyquinolineME257945---146.0642
4-Acetamidobutyric acid4-Acetamidobutanoic acidME257962---146.0685
4-Guanidinobutyric acid4-Guanidinobutanoic acidME257966---146.0925
N-Methylleucine-ME258119---146.1178
SpermidineSpermidineME258153---146.1653
Indole-3-carbinolIndole-3-carbinolME258076---148.0806
4-Hydroxymandelonitrile4-HydroxymandelonitrileME257970---150.0523
PyridoxalPyridoxalME258143---150.0551
MethionineMethionineME258097---150.0585
TriethanolamineTriethanolamineME258163---150.1127
ThymolThymolME258161---151.11
Neroloxide-ME258113---153.1275
Linalool oxide-ME258087---153.1278
N-omega-AcetylhistamineN-AcetylglutamineME258122---154.0999
2-Propenoic acid, 3-(4-methoxyphenyl)--ME257950---161.0599
7-Methylcoumarin7-MethylcoumarinME257985---161.063
Ala-AlaAla-AlaME257998---161.0923
N.epsilon.-Methyl-L-lysineN(6)-MethyllysineME258102---161.1286
N-Methylglutamic acidN-Methyl-glutamic acidME258117---162.0778
p-Coumaric acidcis-p-Coumaric acidME258128---165.0497
4-Isopropylbenzoic acid4-Isopropylbenzoic acidME257974---165.0929
7-Methylguanine7-MethylguanineME257986---166.0742
Phthalic acidPhthalic acidME258135---167.0351
PyridoxaminePyridoxamineME258144---169.0973
Geranic acidGeranic acidME258057---169.1225
N-MethylhistidineN-MethylhistidineME258118---170.0926
L-Histidine, 1-methyl--ME258085---170.0928
3-Methylhistidine3-MethylhistidineME257959---170.0936
Glyceraldehyde-3-phosphateGlyceraldehyde 3-phosphateME258062---170.9937
P-Toluenesulfonic acid-ME258141---173.0306
Pro GlyPro-GlyME258138---173.0918
4-Quinolinecarboxylic acid4-Quinolinecarboxylic acidME257977---174.0558
Indole-3-acetamide1H-Indole-3-acetamideME258075---175.0868
N2-Acetyl-L-ornithineN-AcetylornithineME258104---175.1081
1-methoxyindole-3-carbaldehyde-ME257931---176.0726
7-Amino-4-methylcoumarin7-Amino-4-methylcoumarinME257983---176.0755
3-Hydroxy-4-methoxycinnamic acidIsoferulic acidME257955---177.0483
Sulforaphane-ME258155---178.0357
6,7-Dihydroxycoumarin-ME257980---179.039
Cys-GlyCys-GlyME258023---179.0489
GalactosamineGalactosamineME258051---180.0868
myo-InositolMyo-inositolME258099---181.0697
Coniferol-ME258019---181.0802
TyrosineTyrosineME258165---182.0821
SyringaldehydeSYRINGALDEHYDEME258156---183.0654
PhosphocholineCholine phosphateME258134---184.0735
N8-AcetylspermidineN8-AcetylspermidineME258105---188.1759
N.alpha.-Acetyl-L-lysineN(2)-AcetyllysineME258101---189.1236
Gly-IleGly-IleME258066---189.1239
N-TrimethyllysineN-6-TrimethyllysineME258123---189.1599
Gly-Gly-GlyGly-Gly-GlyME258065---190.0769
N-AcetylmethionineN-AcetylmethionineME258110---192.0646
6-Hydroxy-7-methoxycoumarin6-Hydroxy-7-methoxycoumarinME257981---193.0497
Sinapyl alcoholSinapyl alcoholME258151---193.0862
Actrarit-ME257992---194.0871
CaffeineCaffeineME258015---195.0863
GluconateGluconic acidME258058---196.0564
2-(N-Morpholino)ethanesulfonic acid2-(N-Morpholino)ethanesulfonic acidME257940---196.0641
N-AcetylhistidineN-AcetylhistidineME258108---198.0878
O-PhosphothreonineO-PhosphothreonineME258126---200.0321
Ala-LeuAla-LeuME257999---203.1392
N-Acetyl-D-glucosamineN-Acetyl-D-glucosamineME258106---204.0869
N-Acetyl-D-mannosamineN-Acetyl-mannosamineME258107---204.087
LipoamideLipoamideME258088---206.0701
DexpanthenolPantothenolME258030---206.1392
7-Hydroxy-4-(methoxymethyl)coumarin-ME257984---207.0654
N-.alpha.-Acetyl-L-arginineN-AcetylarginineME258100---217.1298
3-Hydroxysebacic acid3-Hydroxysebacic acidME257957---219.1272
1-Isothiocyanato-7-(methylsulfinyl)-heptane-ME257928---220.082
O-Succinylhomoserineo-SuccinylhomoserineME258127---220.0931
CystathionineCystathionineME258025---223.0751
N-Acetyl-L-tyrosineN-AcetyltyrosineME258109---224.0899
CarnosineCarnosineME258016---227.114
Proline-hydroxyprolinePro-hydroxyProME258140---229.1184
Ile-ProIle-ProME258074---229.155
ErgothioneineErgothioneineME258041---230.0957
1-Isothiocyanato-8-(methylsulfinyl)-octane-ME257929---234.0983
Lys-SerLys-SerME258092---234.1451
His-ProHis-ProME258069---235.1206
Gly-TyrGly-TyrME258067---239.1048
4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid-ME257961---239.1116
7,8-Dihydrobiopterin7,8-DihydrobiopterinME257982---240.1112
D-Glucose 6-phosphateGlucose 6-phosphateME258032---243.0268
ThymidineThymidineME258159---243.0993
Ile-IleIle-IleME258073---245.1863
Arg-AlaArg-AlaME258001---246.1564
Lys-ValLys-ValME258093---246.1816
N-AcetyltryptophanN-Acetyl-tryptophanME258112---247.1079
Glu-ThrGlu-ThrME258060---249.1083
Muramic acidMuramic acidME258098---252.1081
Adenosine, 2'-deoxy-DeoxyadenosineME257996---252.1093
3-Methylcytidine3-MethylcytidineME257958---258.1089
3'-O-Methylcytidine-ME257960---258.109
5-Methylcytidine5-MethylcytidineME257978---258.1094
sn-Glycero-3-phosphocholinesn-Glycero-3-phosphocholineME258152---258.1104
D-myo-Inositol-1-phosphate-ME258036---261.0358
Glucose-1-phosphateGlucose 1-phosphateME258059---261.0361
gamma-Glutamylleucinegamma-GlutamylleucineME258055---261.1447
Arg-SerArg-SerME258003---262.1412
Asp-GluAsp-GluME258008---263.0878
ThiamineThiamineME258157---265.1121
AdenosineAdenosineME257993---268.1044
His-IleHis-IleME258068---269.1612
Argininosuccinic acidArgininosuccinic acidME258002---273.1187
Val-ArgVal-ArgME258171---274.1877
Lys-LysLys-LysME258090---275.2081
gamma-Glutamylglutaminegamma-GlutamylglutamineME258054---276.1193
.gamma.-L-Glu-.epsilon.-L-Lys-ME257917---276.1566
Arg-ThrArg-ThrME258004---276.167
L-SaccharopineSaccharopineME258089---277.1398
9,12-Octadecadiynoic Acid9,12-Octadecadiynoic acidME257988---277.2222
gamma-Glutamylmethioninegamma-GlutamylmethionineME258056---279.1018
1-Methyladenosine B-ME257932---282.12
D-Fructose 6-phosphateFructose 6-phosphateME258031---283.0193
Ile-ArgIle-ArgME258072---288.2039
dOA 2-ME258039---289.1035
dOA 1-ME258038---289.1036
Gly-Gly-ArgGly-Gly-ArgME258064---289.1618
Opthalmic acid-ME258037---290.1369
Asp-ArgAsp-ArgME258006---290.1463
AndrosteroneAndrosteroneME258000---291.2361
Phe LysPhe-LysME258130---294.1815
9-Oxo-10E,12Z-octadecadienoic acid9-OxoODEME257989---295.2138
5'-Methylthioadenosine5'-MethylthioadenosineME257979---298.0972
2'-O-Methylguanosine2'-O-MethylguanosineME257948---298.1142
7-Methylguanosine7-MethylguanosineME257987---298.1144
Nialamide-ME258115---299.1514
Retinoic acidRetinoic acidME258146---301.2166
Abietic acidAbietic acidME257990---303.2256
dGSH-ME258033---306.0756
EpigallocatechinEpigallocatechinME258040---307.0836
DihydrocapsaicinDihydrocapsaicinME258034---308.2077
SinapineSinapineME258150---310.1695
N2,N2-DimethylguanosineN2,N2-DimethylguanosineME258103---312.1299
Octadecanedioic acidOctadecanedioic acidME258125---315.2597
PhytosphingosinePhytosphingosineME258136---318.3005
Phe-ArgPhe-ArgME258131---322.1873
Cytidine-5'-monophosphateCMPME258028---324.0596
Uridine 5'-monophosphateUMPME258169---325.0435
MelibioseMelibioseME258095---325.1134
Erucamide13Z-DocosenamideME258042---338.3421
Fructose-1,6-bisphosphateFructose 1,6-bisphosphateME258050---341.0038
2-alpha-Mannobiose-ME257941---343.1238
SucroseSucroseME258154---343.1239
2'-Deoxyguanosine 5'-monophosphatedGMPME257942---348.0661
Adenosine 5'-monophosphateAMPME257995---348.0708
Cys-Gly (oxidized)Cys-GlyME258024---355.0707
PyroGlu-Val-Lys-ME258145---357.2137
1-MonostearinMG 18:0/0:0/0:0ME257935---359.3195
LactuloseLactuloseME258083---360.1505
(-)-RiboflavinRiboflavinME257910---377.146
1-Oleoyl-2-acetyl-sn-glycerol-ME257936---381.3005
S-Adenosyl-homocysteineS-AdenosylhomocysteineME258148---385.1287
Glu-Val-PheGlu-Val-PheME258061---394.2011
S-Adenosyl-methionineS-AdenosylmethionineME258149---399.1451
Adenosine 5'-diphosphateADPME257994---428.0359
VitexinVitexinME258173---433.1134
1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanola...LPE 16:0/0:0ME257937---454.2933
FMNFMNME258048---457.1123
Folinic acidN5-Formyl-THFME258049---474.1739
Cytidine 5'-diphosphocholineCDP-cholineME258026---489.1147
Lyso-PC(16:0)LPC 16:0ME258091---496.3404
1-Heptadecanoyl-sn-glycero-3-phosphocholineLPC 17:0/0:0ME257926---510.356
Cytidine, 5-methyl--ME258027---515.2134
1-Hexadecanoyl-sn-glycero-3-phosphocholineLPC 16:0ME257927---518.3253
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholineLPC 18:1ME257918---522.3562
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholineLPC 18:0/0:0ME257939---524.3718
1-Kestose1-KestoseME257930---527.1588
UDP-GlucoseUDP-glucoseME258166---567.0628
KaempferitrinKaempferitrinME258079---579.1714
BiliverdinBiliverdinME258013---583.2556
Kaempferol-3-O-rutinosideKaempferol-3-O-rutinosideME258080---595.1664
Kaempferol-7-O-neohesperidosideKaempferol-7-O-neohesperidosideME258081---595.1664
Uridine-5-diphosphoacetylglucosamineUDP-N-acetylglucosamineME258170---608.0896
UreaUreaME258168---61.0399
RutinRutinME258147---611.1611
EthanolamineEthanolamineME258043---62.0603
Isorhamnetin-3-O-rutinosideIsorhamnetin-3-O-rutinosideME258078---625.1769
.beta.-Nicotinamide adenine dinucleotideNAD+ME257915---664.1172
2-Linoleoyl-1-palmitoyl-sn-glycero-3-phosphoethano...PE 16:0/18:2ME257947---716.5234
1,2-Diamino-2-methylpropane-ME257921---72.0809
.beta.-Nicotinamide adenine dinucleotide phosphateNADP+ME257916---744.0837
GlycineGlycineME258063---76.0394
Trimethylamine N-oxideTrimethylamine N-oxideME258164---76.0733
1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-sn-glycero-3-...PC 18:3/18:3ME257920---778.5389
1,2-Dilinoleoyl-sn-glycero-3-phosphocholine-ME257922---782.5694
Flavin adenine dinucleotideFADME258047---786.1653
Acetyl coenzyme AAcetyl-CoAME257991---810.133
4-Methylimidazole4-MethylimidazoleME257976---83.0605
3-Hexen-1-ol, (E)--ME257954---83.0856
1,5-PentanediamineCadaverineME257924---86.0965
gamma-Butyrolactonegamma-ButyrolactoneME258053---87.0439
EthylacetateEthyl acetateME258044---89.0594
PutrescinePutrescineME258142---89.1074
beta-Alaninebeta-AlanineME258010---90.0551
4-Amino-1-butanol-ME257963---90.0915
3-Aminopyridine-ME257952---95.06
exo-Norbornyl alcohol-ME258046---95.0856
4-Hydroxypyridine4-PyridoneME257971---96.0445
Levulinic acidLevulinic acidME258084---99.0457
2-Hexenal-ME257944---99.0806


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
N-MethylalanineN-MethylalanineME258309---102.0548
N,N-DimethylglycineDimethylglycineME258298---102.0549
Malonic acidMalonic acidME258289---103.0025
3-Hydroxybutyric acid3-Hydroxybutyric acidME258192---103.0389
SerineSerineME258337---104.0341
D-(+)-Glyceric acidGlyceric acidME258234---105.0181
CatecholPyrocatecholME258222---109.0259
(2E,4E)-Hexa-2,4-dienoic acidSorbic acidME258174---111.044
Acetylenedicarboxylic acidAcetylenedicarboxylateME258205---112.9844
Parabanic acidParabanic acidME258317---112.9981
beta-Cyano-alanineCyanoalanineME258219---113.0345
Fumaric acidFumaric acidME258246---115.0025
Maleic acidMaleic acidME258287---115.0025
N-AcetylglycineN-AcetylglycineME258301---116.0341
Succinic acidSuccinic acidME258343---117.0181
beta-Hydroxyisovaleric acid3-Hydroxyisovaleric acidME258220---117.0543
HomoserineHomoserineME258268---118.0498
N-Methylserine-ME258310---118.0498
2-Hydroxybenzaldehyde2-HydroxybenzaldehydeME258184---121.0284
TaurineTaurineME258345---124.0142
Benzene-1,2,4-triol1,2,4-TrihydroxybenzeneME258218---125.0281
Dihydro-4,4-dimethyl-2,3-furandione2-DehydropantolactoneME258239---127.0491
Pyroglutamic acidPyroglutamic acidME258326---128.0342
Citraconic acidCitraconic acidME258224---129.0182
IsoleucineIsoleucineME258274---130.0862
Oxaloacetic acidOxaloacetic acidME258314---130.9911
2-Hydroxy-4-methylpentanoic acidLeucinic acidME258183---131.0703
OrnithineOrnithineME258312---131.0815
D-(+)-Malic acidD-Malic acidME258235---133.0131
Malic acidMalic acidME258288---133.0131
2-Deoxyribose2-Deoxy-riboseME258182---133.0326
AdenineAdenineME258207---134.0461
HypoxanthineHypoxanthineME258270---135.0301
Salicylic acidSalicylic acidME258335---137.0233
2-Hydroxynicotinic acid2-Hydroxynicotinic acidME258185---138.0186
O-PhosphocolaminePhosphoethanolamineME258311---140.012
2-Ketoglutaric Acid2-Oxoglutaric acidME258189---145.0132
GlutamineGlutamineME258256---145.0608
LysineLysineME258286---145.0973
Glutamic acidGlutamic acidME258255---146.0448
N-AcetylserineN-AcetylserineME258305---146.047
3-Hydroxyglutaric acid3-Hydroxyglutaric acidME258193---147.0289
Citramalic acidCitramalic acidME258225---147.0289
Dihydrocoumarin3,4-Dihydro-2H-1-benzopyran-2-oneME258240---147.0301
Cinnamic acidtrans-Cinnamic acidME258223---147.043
GuanineGuanineME258261---150.0412
2-Hydroxyphenylacetic acid2-Hydroxyphenylacetic acidME258186---151.0383
ArabitolArabitolME258214---151.0602
RibitolRibitolME258331---151.0602
XylitolXylitolME258353---151.0602
Aminosalicylic acidAminosalicylic acidME258213---152.0329
5-Aminosalicylic acid-ME258200---152.0334
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME258191---152.0359
3-Phosphonopropionic acid-ME258197---152.9954
HistidineHistidineME258266---154.0613
Orotic acidOrotic acidME258313---155.0067
3-Indoleacetonitrile3-IndoleacetonitrileME258194---155.0657
Dihydroorotic acidDihydroorotic acidME258241---157.0276
AllantoinAllantoinME258211---157.0358
3-Methyladipic acid3-Methyladipic acidME258195---159.0654
3-Hydroxy-3-methylglutaric acid3-Hydroxymethylglutaric acidME258190---161.0447
.beta.-D-Glucopyranose, 1,6-anhydro--ME258176---161.0447
Phenylpyruvic acidPhenylpyruvic acidME258321---163.0416
MethioninesulfoxideMethionine sulfoxideME258292---164.0378
PhenylalaninePhenylalanineME258319---164.0702
6-Methylmercaptopurine6-MethylthiopurineME258204---165.0187
Phosphoenolpyruvic acidPhosphoenolpyruvic acidME258322---166.9742
Cysteic AcidCysteic acidME258230---167.9964
Dihydroxyacetone phosphateDihydroxyacetone phosphateME258242---168.9819
rac-Glycerol 3-phosphoate-ME258329---171.0056
1,4-Cyclohexanedicarboxylic acid-ME258179---171.0664
N-AcetylleucineN-AcetylleucineME258302---172.0972
Dehydroascorbic acidL-Dehydroascorbic acidME258237---173.0054
Phenylphosphoric acidPhenyl phosphateME258320---173.0084
Aconitic acidcis-Aconitic acidME258206---173.0085
Shikimic acidShikimic acidME258338---173.0518
N-alpha-Acetyl-L-ornithineN-AcetylornithineME258306---173.0924
ArginineArginineME258216---173.1036
N-Acetylaspartic acidN-Acetylaspartic acidME258299---174.04
CitrullineCitrullineME258227---174.0876
Ascorbic acidVitamin CME258217---175.024
Allantoic acidAllantoic acidME258210---175.0447
N-Formyl-L-methionineN-FormylmethionineME258308---176.0379
GulonolactoneL-GulonolactoneME258265---177.0398
ConiferylaldehydeConiferyl aldehydeME258228---177.0639
SorboseSorboseME258342---179.0553
TagatoseD-TagatoseME258344---179.0553
GalactoseGalactoseME258249---179.0554
InositolInositolME258272---179.0554
Homovanillic acidHomovanillic acidME258269---181.0498
Methyl-4-hydroxy-3-methoxybenzoateMethyl vanillateME258293---181.0503
D-(-)-MannitolMannitolME258232---181.0705
SorbitolSorbitolME258341---181.071
4-Pyridoxic acid4-Pyridoxic acidME258199---182.0452
3-Phosphoglyceric acid3-Phosphoglyceric acidME258196---184.985
Ala-ValAla-ValME258209---187.1066
N-epsilon-AcetyllysineN6-AcetyllysineME258307---187.1082
HomoarginineHomoarginineME258267---187.119
L-N.gamma.-Monomethylarginine-ME258285---187.1194
Kynurenic acidKynurenic acidME258277---188.0347
N-Acetylglutamic acidN-Acetylglutamic acidME258300---188.06
5-Hydroxy-3-indoleacetic acid5-Hydroxyindoleacetic acidME258201---190.0509
(2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid2-Oxindole-3-acetateME258175---190.0514
Citric acidCitric acidME258226---191.0191
Isocitric acidIsocitric acidME258273---191.0191
Glucuronic acidGlucuronic acidME258253---193.0314
2-Ketogluconic acid-ME258188---193.0348
D-(+)-Galacturonic acidGalacturonic acidME258233---193.0348
Ferulic acidtrans-Ferulic acidME258244---193.0477
Methyl-beta-galactopyranoside-ME258295---193.0711
alpha-Hydroxyhippuric acidalpha-Hydroxyhippuric acidME258212---194.0486
D-Gluconic acidGluconic acidME258238---195.0504
Galactonic acidGalactonic acidME258248---195.0504
Willardiine(S)-WillardiineME258352---198.0515
N,N-DimethylarginineDimethylarginineME258297---201.1352
TryptophanTryptophanME258346---203.0816
Lipoic acidLipoic acidME258284---205.0342
Mucic acidGalactaric acidME258296---209.0299
Pantothenic acidPantothenic acidME258316---218.1031
5-Hydroxytryptophan5-Hydroxy-tryptophanME258203---219.0655
N-AcetylmannosamineN-Acetyl-mannosamineME258303---220.0842
Sinapic acidSinapic acidME258339---223.0626
2'-DeoxycytidineDeoxycytidineME258181---226.0831
Ribose-5-phosphateRibose 5-phosphateME258332---229.0026
2-Keto-3-deoxyoctonic acid-ME258187---237.0664
CystineCystineME258231---239.0206
UridineUridineME258348---243.0622
PseudouridinePseudouridineME258325---243.0706
2,4-Dibromophenol2,4-DibromophenolME258180---248.8587
.gamma.-Glu-Cysgamma-GlutamylcysteineME258177---249.0551
Palmitic acidPalmitic acidME258315---255.233
Fructose-1-phosphateFructose 1-phosphateME258245---259.0226
Glucose-6-phosphateGlucose 6-phosphateME258252---259.0226
Phenylacetylglutaminealpha-N-PhenylacetylglutamineME258318---263.1038
InosineInosineME258271---267.0732
ArbutinArbutinME258215---271.0749
5-Hydroxymethyluridine5-HydroxymethyluridineME258202---273.0749
Glu-GlnGlu-GlnME258254---274.1048
L-.gamma.-Glutamyl-L-glutamic Acidgamma-Glutamylglutamic acidME258278---275.1032
Linoleic acidLinoleic acidME258283---279.2331
Vaccenic acidcis-Vaccenic acidME258351---281.2487
GuanosineGuanosineME258262---282.0836
Glutathione (reduced)GlutathioneME258258---306.0767
N-Acetylneuraminic acidN-Acetylneuraminic acidME258304---308.099
LaricitrinLaricitrinME258282---331.028
Sinapoyl malate-ME258340---339.0721
GalactinolGalactinolME258247---341.1091
Lactose B-ME258281---341.1091
Isomaltose B-ME258275---341.1093
D-(+)-TrehaloseTrehaloseME258236---341.1104
LactitolLactitolME258279---343.1248
Guanosine-3',5'-cyclic monophosphate3',5' cyclic GMPME258263---344.0433
Lactobionic acidLactobionic acidME258280---357.1042
Guanosine-5'-monophosphateGMPME258264---362.051
GeniposideGeniposideME258250---387.1299
4-Methylthiobutyl glucosinolate-ME258198---420.0464
S-(1,2-DICARBOXYETHYL)GLUTATHIONE-ME258334---422.088
Glucoraphanin-ME258251---436.0414
MelezitoseMelezitoseME258291---503.1621
RaffinoseRaffinoseME258330---503.1623
MaltotrioseMaltotrioseME258290---503.1624
D-Mannose 6-phosphateMannose 6-phosphateME258243---519.0506
UDP-xyloseUDP-D-XyloseME258347---535.0377
Cyclic adenosine diphosphate riboseCyclic ADP-riboseME258229---540.0583
Uridine diphosphate galactoseUridine diphosphategalactoseME258349---565.0485
Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamn...-ME258276---593.1521
Uridine-5-diphosphoacetylgalactosamineUDP-N-acetylgalactosamineME258350---606.0755
Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamno...-ME258328---609.1473
Glutathione (oxidized)GlutathioneME258257---611.1456
beta-Nicotinamide adenine dinucleotideNAD+ME258221---662.1061
MethylacetateMethyl acetateME258294---73.0282
Propionic acidPropionic acidME258324---73.0282
RobininRobininME258333---739.2109
Glycolic acidGlycolic acidME258260---75.0075
1,4-ButynediolBut-2-yne-1,4-diolME258178---85.0282
Pyruvic acidPyruvic acidME258327---87.0075
SarcosineSarcosineME258336---88.0325
AlanineAlanineME258208---88.0378
GlyceraldehydeGlyceraldehydeME258259---89.0217
Phosphoric acidPhosphoric acidME258323---96.9588


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
TG(62:4)TG 62:4ME258514---1012.9283
AcylGlcADG 50:3; AcylGlcADG 16:0-18:3-16:0;-ME258356---1022.7883
AcylGlcADG 50:2; AcylGlcADG 16:0-18:2-16:0;-ME258355---1024.8033
AC(14:2)CAR 14:2ME258354---368.2799
LPC(16:0)LPC 16:0ME258395---496.3404
LPC(18:3)LPC 18:3ME258398---518.3249
LPC(18:2)LPC 18:2ME258397---520.3405
PC 18:2e; PC 16:2e_2:0;PC P-16:1/2:0 or PC O-16:2/2:0ME258432---520.3405
LPC(18:1)LPC 18:1ME258396---522.3561
PC 18:0e; PC 14:0e_4:0;PC O-14:0/4:0ME258431---524.3718
Cer-NDS d34:0; Cer-NDS d18:0_16:0;Cer 18:0;O2/16:0ME258362---540.5358
DAG 32:3; DAG 16:0-16:3;DG 32:3ME258363---580.4942
DG(32:1)DG 32:1ME258372---584.5257
DAG 33:3; DAG 15:0-18:3;DG 15:0_18:3ME258364---594.5101
DAG 34:6; DAG 16:3-18:3;DG 34:6ME258368---602.4787
DAG 34:4; DAG 16:1-18:3;DG 34:4ME258367---606.51
DAG 34:3; DAG 16:0-18:3;DG 34:3ME258366---608.5259
DG(34:2)DG 34:2ME258374---610.5416
DG(34:1)DG 34:1ME258373---612.5571
DAG 34:0; DAG 16:0-18:0;DG 34:0ME258365---614.5729
DG(36:5)DG 36:5ME258379---632.5258
DG(36:4)DG 36:4ME258378---634.5414
DG(36:2)DG 36:2ME258376---638.5728
DG(36:1)DG 36:1ME258375---640.5885
DG(36:3)DG 36:3ME258377---641.5125
PC (16:0/9:0(CHO))-ME258409---650.4402
DAG 38:4; DAG 20:1-18:3;DG 38:4ME258371---662.5734
DAG 38:3; DAG 20:1-18:2;DG 38:3ME258370---664.5881
CE(18:3)CE 18:3ME258358---664.6039
CE(18:2)CE 18:2ME258357---666.6192
Cer(d42:2)Cer 42:2;O2ME258361---670.6147
DAG 38:0; DAG 18:0-20:0;DG 38:0ME258369---670.6358
PE 32:3; PE 14:0-18:3;PE 14:0_18:3ME258445---686.4759
PE 32:2; PE 14:0-18:2;PE 14:0_18:2ME258444---688.4919
CE(20:3)CE 20:3ME258360---697.5905
CE(20:2)CE 20:2ME258359---699.6063
PE 33:1; PE 16:0-17:1;PE 16:0_17:1ME258446---704.5235
PC (30:0)PC 30:0ME258410---706.5385
PE 34:1; PE 16:0-18:1;PE 16:0_18:1ME258447---718.5393
PC (31:0)PC 31:0ME258411---720.5549
PE 35:3; PE 17:0-18:3;PE 17:0_18:3ME258449---728.5229
PC 32:3; PC 16:0-16:3;PC 16:0_16:3*ME258434---728.5237
PC 32:3; PC 14:0-18:3;PC 14:0_18:3ME258433---728.5239
PE 35:2; PE 17:0-18:2;PE 17:0_18:2ME258448---730.5391
PC (32:1)PC 32:1ME258413---732.5554
PC (32:0)PC 32:0ME258412---734.571
MGDG 32:6; MGDG 16:3-16:3;-ME258400---736.5009
MGDG 32:5; MGDG 16:2-16:3;-ME258399---738.5165
PC 33:4; PC 15:1-18:3;PC 15:1_18:3ME258435---740.5239
PE 36:3; PE 18:1-18:2;PE 18:1_18:2ME258451---742.5395
PE 36:3; PE 18:0-18:3;PE 18:0_18:3ME258450---742.5397
PC (33:2)PC 33:2ME258415---744.5549
PC (33:1)PC 33:1ME258414---746.5703
PE (36:1)PE 36:1ME258443---746.5709
PC 34:6; PC 16:3-18:3;PC 16:3_18:3*ME258437---750.5079
MGDG 33:6; MGDG 17:2-16:4;-ME258402---750.5162
PC 34:5; PC 18:2-16:3;PC 16:3_18:2*ME258436---752.5236
MGDG 33:5; MGDG 17:2-16:3;-ME258401---752.5319
PC (34:4)PC 34:4ME258419---754.5398
PC (34:2)PC 34:2ME258418---758.5708
PG 34:4; PG 16:1-18:3;PG 16:1_18:3ME258461---760.5135
PC (34:1)PC 34:1ME258417---760.5865
PG 34:3; PG 16:1-18:2;PG 16:1_18:2ME258460---762.529
PC (34:0)PC 34:0ME258416---762.6019
PG 34:2; PG 16:1-18:1;PG 16:1_18:1ME258459---764.5444
PG 34:1; PG 18:0-16:1;PG 16:1_18:0ME258458---766.5604
PC 35:4; PC 17:2-18:2;PC 17:2_18:2ME258438---768.5546
PE 38:4; PE 18:2-20:2;PE 18:2_20:2ME258454---768.5551
PE 38:3; PE 20:1-18:2;PE 18:2_20:1ME258453---770.5709
PE 38:3; PE 20:0-18:3;PE 18:3_20:0ME258452---770.5711
PC (35:2)PC 35:2ME258421---772.5861
PC (35:1)PC 35:1ME258420---774.6021
PC 36:6; PC 18:3-18:3;PC 18:3/18:3ME258439---778.5392
PC (36:5)PC 36:5ME258426---780.5552
PG 36:7; PG 18:3-18:4;PG 18:3_18:4ME258462---782.4982
PC (36:4)PC 36:4ME258425---782.5706
GlcADG 34:3; GlcADG 16:0-18:3;-ME258393---784.556
PC (36:3)PC 36:3ME258424---784.5864
PC (36:2)PC 36:2ME258423---786.6024
PC (36:1)PC 36:1ME258422---788.6177
MGDG 36:7; MGDG 18:3-18:4;MGDG 18:3_18:4ME258404---790.5475
MGDG 36:6; MGDG 18:3-18:3;-ME258403---792.5644
PC (37:3)PC 37:3ME258427---798.602
PC 38:6; PC 18:3-20:3;PC 18:3_20:3ME258442---806.5703
GlcADG 36:5; GlcADG 18:2-18:3;-ME258394---808.5588
MGDG 37:5; MGDG 19:2-18:3;-ME258405---808.5941
PC (38:4)PC 38:4ME258429---810.6017
PC 38:3; PC 20:1-18:2;PC 18:2_20:1ME258441---812.6174
PC 38:3; PC 20:0-18:3;PC 18:3_20:0ME258440---812.6176
PC (38:2)PC 38:2ME258428---814.6332
MGDG 38:6; MGDG 18:3-20:3;MGDG 18:3_20:3ME258408---820.5947
MGDG 38:5; MGDG 20:2-18:3;-ME258407---822.61
PE 42:4; PE 24:1-18:3;PE 18:3_24:1ME258457---824.618
MGDG 38:4; MGDG 20:1-18:3;-ME258406---824.6258
PE 42:3; PE 24:0-18:3;PE 18:3_24:0ME258455---826.6335
PE 42:3; PE 24:1-18:2;PE 18:2_24:1ME258456---826.6335
PC (p-40:1) or PC (o-40:2)PC P-40:1 or PC O-40:2ME258430---828.6878
SQDG 34:3; SQDG 16:0-18:3;SQDG 34:3ME258464---834.5407
SQDG 34:1; SQDG 16:0-18:1;SQDG 34:1ME258463---838.5717
TG(50:6)TG 50:6ME258483---840.7088
TG(50:5)TG 50:5ME258482---842.7245
TG(50:3)TG 50:3ME258481---846.756
TG(50:1)TG 50:1ME258480---850.7871
SQDG 36:6; SQDG 18:3-18:3;SQDG 36:6ME258467---856.5253
TG(51:5)TG 51:5ME258484---856.7399
SQDG 36:3; SQDG 18:0-18:3;SQDG 36:3ME258466---862.5723
TAG 52:9; TAG 16:3_18:3_18:3;TG 16:3_18:3_18:3*ME258471---862.6934
SQDG 36:2; SQDG 18:0-18:2;SQDG 36:2ME258465---864.5885
TAG 52:8; TAG 16:3_18:2_18:3;TG 16:3_18:2_18:3*ME258470---864.7076
TG(52:5)TG 52:5ME258488---870.7562
TAG 52:4; TAG 16:0_18:2_18:2;TG 16:0_18:2_18:2ME258469---872.7715
TG(52:6)TG 52:6ME258489---873.6953
TG(52:3)TG 52:3ME258487---874.7873
TG(52:2)TG 52:2ME258486---876.803
TG(52:1)TG 52:1ME258485---878.8184
SQDG 38:6; SQDG 18:3-20:3;SQDG 38:6ME258468---884.5562
TG(53:3)TG 53:3ME258490---888.8027
TAG 54:9; TAG 18:3_18:3_18:3;TG 18:3/18:3/18:3ME258473---890.7247
TG(54:8)TG 54:8ME258497---892.7405
TG(54:7)TG 54:7ME258496---894.7555
TG(54:6)TG 54:6ME258495---896.7717
TAG 54:5; TAG 18:1_18:2_18:2;TG 18:1_18:2_18:2ME258472---898.7873
TG(54:4)TG 54:4ME258494---900.8029
TG(54:3)TG 54:3ME258493---902.8184
DGDG 32:3; DGDG 16:0-16:3;-ME258380---904.6
TG(54:2)TG 54:2ME258492---904.8342
TG(54:1)TG 54:1ME258491---911.8041
TAG 56:8; TAG 18:2_18:3_20:3;TG 18:2_18:3_20:3ME258477---920.7722
TG(56:7)TG 56:7ME258504---922.787
TAG 56:7; TAG 18:2_18:3_20:2;TG 18:2_18:3_20:2ME258476---922.7877
TG(56:6)TG 56:6ME258503---924.8026
TAG 56:6; TAG 18:2_18:3_20:1;TG 18:2_18:3_20:1ME258475---924.8031
DGDG 34:6; DGDG 16:3-18:3;-ME258385---926.5854
TG(56:5)TG 56:5ME258502---926.8185
DGDG 34:5; DGDG 16:2-18:3;-ME258384---928.6006
TG(56:4)TG 56:4ME258501---928.8339
TAG 56:4; TAG 18:0_18:3_20:1;TG 18:0_18:3_20:1ME258474---928.8341
DGDG 34:4; DGDG 16:2-18:2;-ME258383---930.616
TG(56:3)TG 56:3ME258500---930.8498
DGDG 34:3; DGDG 16:0-18:3;DGDG 16:0_18:3ME258382---932.6315
DGDG 34:2; DGDG 16:0-18:2;DGDG 16:0_18:2ME258381---934.6472
TG(56:1)TG 56:1ME258498---934.8815
TG(56:2)TG 56:2ME258499---937.8209
DGDG 35:6; DGDG 17:2-18:4;DGDG 17:2_18:4ME258387---940.6006
DGDG 35:3; DGDG 17:0-18:3;DGDG 17:0_18:3ME258386---946.6476
TAG 58:7; TAG 18:3_18:3_22:1;TG 18:3_18:3_22:1ME258479---950.8193
TAG 58:5; TAG 18:2_18:3_22:0;TG 18:2_18:3_22:0ME258478---954.85
DGDG 36:5; DGDG 18:2-18:3;DGDG 18:2_18:3ME258391---956.6314
TG(58:4)TG 58:4ME258507---956.8658
TG(58:6)TG 58:6ME258509---957.7888
DGDG 36:4; DGDG 18:1-18:3;DGDG 18:1_18:3ME258390---958.6473
TG(58:5)TG 58:5ME258508---959.8051
DGDG 36:3; DGDG 18:1-18:2;DGDG 18:1_18:2ME258389---960.6626
DGDG 36:3; DGDG 18:0-18:3;DGDG 18:0_18:3ME258388---960.663
TG(58:2)TG 58:2ME258505---960.8966
TG(58:3)TG 58:3ME258506---963.8362
TG(60:5)TG 60:5ME258512---982.8839
DGDG 38:5; DGDG 20:2-18:3;-ME258392---984.6633
TG(60:4)TG 60:4ME258511---984.8974
TG(60:6)TG 60:6ME258513---985.8231
TG(60:3)TG 60:3ME258510---986.9138


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