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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
cholineCholineME272570---104.107
serineSerineME272615---106.0499
cytosineCytosineME272574---112.0505
histamineHistamineME272583---112.0869
creatinineCreatinineME272573---114.0662
prolineProlineME272610---116.0705
betaineBetaineME272547---118.086
valineValineME272631---118.0861
threonineThreonineME272620---120.0655
trimethylbenzeneTrimethylbenzeneME272624---121.101
nicotinic acidNicotinic acidME272601---124.0392
taurineTaurineME272617---126.0218
pyroglutamic acidPyroglutamic acidME272614---130.0495
N-methylprolineN-Methyl-prolineME272602---130.086
pipecolic acidPipecolic acidME272608---130.086
N-acetylputrescineN-AcetylputrescineME272599---131.1176
hydroxyprolineHydroxyprolineME272584---132.0651
creatineCreatineME272572---132.0763
leucineLeucineME272590---132.1015
isoleucineIsoleucineME272588---132.1016
asparagineAsparagineME272544---133.0604
ornithineOrnithineME272604---133.0968
hypoxanthineHypoxanthineME272585---137.0453
1-methylnicotinamide1-Methyl nicotinamideME272527---137.0706
trigonellineTrigonellineME272623---138.0546
2-hydroxyphenethylamine2-HydroxyphenethylamineME272529---138.0909
urocanic acidUrocanic acidME272630---139.0499
imidazole propionateImidazole propanoateME272586---141.0652
proline betaineProline betaineME272611---144.1013
4-guanidinobutanoic acid4-Guanidinobutanoic acidME272532---146.092
acetylcholineAcetylcholineME272538---146.117
butyrobetaine3-DehydroxycarnitineME272549---146.117
glutamineGlutamineME272581---147.0759
lysineLysineME272592---147.1125
glutamateGlutamic acidME272580---148.0598
methionineMethionineME272593---150.0577
triethanolamineTriethanolamineME272622---150.1119
4-hydroxy-3-methylacetophenone4-Hydroxy-3-methylacetophenoneME272533---151.0749
methylpyridonecarboxamide-ME272595---153.0653
carnitineCarnitineME272568---162.1119
methionine sulfoxideMethionine sulfoxideME272594---166.0528
1-methylguanine1-MethylguanineME272526---166.0718
7-methylguanine7-MethylguanineME272536---166.0718
phenylalaninePhenylalanineME272606---166.0859
3-methylxanthine3-MethylxanthineME272531---167.0558
pyridoxaminePyridoxamineME272613---169.0966
3-methylhistidine3-MethylhistidineME272530---170.0918
arginineArginineME272543---175.1185
dimethyllysineN(6),N(6)-Dimethyl-lysineME272578---175.1437
citrullineCitrullineME272571---176.1022
tyrosineTyrosineME272628---182.0807
HarmanHarmanME272582---183.091
N-acetylspermidineN1-AcetylspermidineME272600---188.1751
NMMATarginineME272603---189.1339
trimethyllysineN-6-TrimethyllysineME272625---189.1589
kynurenic acidKynurenic acidME272589---190.0492
N-Acetylglutamic acidN-Acetylglutamic acidME272596---190.0705
caffeineCaffeineME272567---195.0872
N-acetylhistidineN-AcetylhistidineME272597---198.0844
5-acetylamino-6-amino-3-methyluracil5-Acetylamino-6-amino-3-methyluracilME272534---199.082
ADMA/SDMADimethylarginine/symmetric dimethylarginineME272540---203.1495
ADMADimethylarginineME272539---203.1497
C2 carnitineCAR 2:0ME272561---204.1223
tryptophanTryptophanME272626---205.0963
tetrahydro-beta-carboline-carboxylic acid-ME272618---217.0962
N-acetyl-L-arginineN-AcetylarginineME272598---217.1287
pantothenatePantothenic acidME272605---220.1171
carnosineCarnosineME272569---227.1131
C4 carnitineCAR 4:0ME272566---232.1534
didanosineDidanosineME272577---237.0974
geranyl acetoacetateGeranyl acetoacetateME272579---239.1633
anserineAnserineME272542---241.1285
2-deoxyadenosineDeoxyadenosineME272528---252.108
deoxyinosineDeoxyinosineME272575---253.0923
C3-DC-CH3 carnitineCAR 3:0;2MeME272565---262.1275
thiamineThiamineME272619---265.1105
atenololAtenololME272545---267.1691
inosineInosineME272587---269.087
tthyl hexadecenoate-ME272627---283.262
8-hydroxy-deoxyguanosine8-Hydroxy-deoxyguanosineME272537---284.098
piperinePiperineME272609---286.1428
diacetylspermineN1,N12-DiacetylspermineME272576---287.2429
threosphingosine-ME272621---300.2883
sphinganineSphinganineME272616---302.3038
phytosphingosinePhytosphingosineME272607---318.299
linoleoyl ethanolamideLinoleoyl-EAME272591---324.2884
5alpha-CholestanolDihydrocholesterolME272535---371.3658
C14 carnitineCAR 14:0ME272550---372.309
C16 carnitineCAR 16:0ME272551---400.3403
C18:2 carnitineCAR 18:2ME272560---424.3404
C18:1 carnitineCAR 18:1ME272557---426.3559
C18 carnitineCAR 18:0ME272555---428.3717
C20:4 carnitineCAR 20:4ME272563---448.3402
C16:0 LPELPE 16:0ME272552---454.291
C20 carnitineCAR 20:0ME272562---456.4028
C16:1 LPC plasmalogenLPC P-16:1 or LPC O-16:2ME272554---480.3428
C18:1 LPC plasmalogenLPC P-18:0 or LPC O-18:1ME272559---508.374
C18:1 LPCLPC 18:1ME272558---522.3534
C18:0 LPCLPC 18:0ME272556---524.369
bilirubinBilirubinME272548---585.2676
urobilinL-UrobilinME272629---595.3462
C16:0 SMSM 18:1;O2/16:0ME272553---703.5715
C36:2 PCPC 36:2ME272564---786.5963
putrescinePutrescineME272612---89.1077
beta-alaninebeta-AlanineME272546---90.0552
alanineAlanineME272541---90.0553


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
Methylbutyric aid / Valeric / Isovaleric-ME272697---101.0607
2-Aminobutyric Acid2-Aminobutyric acidME272634---102.056
malonateMalonic acidME272695---103.0036
alpha-hydroxybutyrate2-Hydroxybutyric acidME272647---103.0399
serineSerineME272716---104.0353
glycerateGlyceric acidME272675---105.0192
pyrocatecholPyrocatecholME272709---109.0294
uracilUracilME272728---111.0199
prolineProlineME272706---114.056
fumarate/maleateFumaric acidME272671---115.0035
alpha-ketoisovalerateKetoisovaleric acidME272649---115.0399
caproic acidCaproic acidME272656---115.0765
valineValineME272731---116.0716
succiteSuccinic acidME272720---117.0192
hydroxyisovaleric acidHydroxyisovaleric acidME272683---117.0556
threonineThreonineME272724---118.0508
4-hydroxybenzaldehyde4-HydroxybenzaldehydeME272639---121.0295
nicotinateNicotinic acidME272699---122.0247
4-methylcatechol4-MethylcatecholME272640---123.045
taurineTaurineME272722---124.0072
thymineThymineME272725---125.0355
acetylalanineN-AcetylalanineME272644---130.0508
leucineLeucineME272689---130.0871
asparagineAsparagineME272652---131.0461
2-hydroxy-3-methylpentanoic acid / leucinic acid-ME272635---131.0712
aspartateAspartic acidME272653---132.0302
malateMalic acidME272694---133.0141
adenineAdenineME272645---134.0472
erythronic acidErythronic acidME272667---135.0298
hypoxanthineHypoxanthineME272684---135.0311
phenylacetatePhenyl acetateME272704---135.0451
salicylateSalicylic acidME272714---137.0242
4-nitrophenol4-NitrophenolME272641---138.0195
caprylic acidCaprylic acidME272657---143.1074
alpha-ketoglutarate2-Oxoglutaric acidME272648---145.0141
2-Methylglutaric acid2-Methylglutaric acidME272637---145.0503
glutamineGlutamineME272674---145.0618
glutamateGlutamic acidME272673---146.0457
2-hydroxyglutarate2-Hydroxyglutaric acidME272636---147.0297
methionineMethionineME272696---148.0437
tartarateTartaric acidME272721---149.0087
xyloseXyloseME272733---149.0453
hydrocinnamic acidHydrocinnamic acidME272682---149.0607
guanineGuanineME272677---150.0418
xanthineXanthineME272732---151.0258
ribitolRibitolME272711---151.0609
dihydroxybenzoic AcidDihydroxybenzoic acidME272664---153.019
histidineHistidineME272680---154.0618
orotateOrotic acidME272700---155.0096
imidazolelactateImidazolelactic acidME272685---155.0459
3-methyladipate-pimelate-ME272638---159.066
levoglucosanGlucosanME272690---161.0454
acesulfameAcesulfameME272643---161.9863
fucoseFucoseME272670---163.061
phenylalaninePhenylalanineME272705---164.0715
L-phenyllactic Acid-ME272693---165.0554
urateUric acidME272729---167.0207
shikimateShikimic acidME272717---173.0449
suberateSuberic acidME272719---173.0816
arginineArginineME272650---173.1041
citrullineCitrullineME272661---174.0881
ascorbateVitamin CME272651---175.0245
fructose/glucose/galactoseHexoseME272669---179.0559
tyrosineTyrosineME272727---180.0665
homovanillateHomovanillic acidME272681---181.0505
sorbitolSorbitolME272718---181.0716
saccharinSaccharinME272713---181.9916
4-pyridoxate4-Pyridoxic acidME272642---182.0459
azelaic acidAzelaic acidME272654---187.0972
N-acetylglutamateN-Acetylglutamic acidME272698---188.0563
citrateCitric acidME272660---191.0195
quinic acidQuinic acidME272710---191.0561
glucuroteGlucuronic acidME272672---193.0351
sebacateSebacic acidME272715---201.1131
tryptophanTryptophanME272726---203.0825
1-3-7-trimethylurate-ME272633---209.0679
pantothetePantothenic acidME272702---218.103
ethyl glucuronideEthyl glucuronideME272668---221.0663
1,2,3,4-Tetrahydro-1-methyl-beta-carboline-3-carbo...-ME272632---229.098
cystineCystineME272662---239.0164
pentadecanoatePentadecylic acidME272703---241.2171
pseudouridinePseudouridineME272708---243.0619
uridineUridineME272730---243.0619
deoxyinosineDeoxyinosineME272663---251.078
inosineInosineME272686---267.0726
heptadecanoateMargaric acidME272679---269.2485
guanosineGuanosineME272678---282.0841
eicosapentaenoic acidEicosapentaenoic acidME272666---301.2169
linoleoyl ethanolamideLinoleoyl-EAME272691---322.2749
docosapentaenoateDocosapentaenoic acidME272665---329.2483
lactoseLactoseME272688---341.1086
riboflavinRiboflavinME272712---375.13
lithocholateLithocholic acidME272692---375.2902
chenodeoxycholate/deoxycholateDeoxycholic acidME272658---391.2852
cholateCholic acidME272659---407.2798
glycocholateGlycocholic acidME272676---464.3012
taurodeoxycholate/taurochenodeoxycholate-ME272723---498.2895
propionatePropionic acidME272707---73.0293
butyrate / isobutytare-ME272655---87.0451
alanineAlanineME272646---88.0403
oxalateOxalic acidME272701---88.988
lactateLactic acidME272687---89.0243


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
4-hydroxystyrene4-HydroxystyreneME272739---119.0489
p-hydroxyphenylacetate4-Hydroxyphenylacetic acidME272779---151.0388
acesulfameAcesulfameME272742---161.9854
phenyllactatePhenyllactic acidME272778---165.0545
azelateAzelaic acidME272748---187.0965
sebacateSebacic acidME272780---201.1123
undecanedionateUndecanedioic acidME272788---215.1281
acetytyrosine-ME272743---222.0765
myristic acidMyristic acidME272769---227.2008
dodecanedioic acidDodecanedioic acidME272755---229.1439
undecanedicarboxylic acid-ME272787---243.1598
2-hydroxymyristic acid2-Hydroxymyristic acidME272738---243.1961
palmitoleic acidPalmitoleic acidME272775---253.217
palmitic acidPalmitic acidME272774---255.2326
tetradecanedioateTetradecanedioic acidME272786---257.1756
1,2,3,4-Tetrahydro-b-carboline-1,3-dicarboxylic ac...1,2,3,4-Tetrahydro-beta-carboline-1,3-dicarboxylic acidME272734---259.0722
oxymetazolineOxymetazolineME272773---259.1813
2-hydroxyhexadecanoate2-Hydroxypalmitic acidME272737---271.2281
alpha-linolenic acidalpha-Linolenic acidME272745---277.2172
linoleic acidLinoleic acidME272765---279.2329
oleic acidOleic acidME272772---281.2486
stearic acidStearic acidME272781---283.2639
hexadecanedioic acidHexadecanedioic acidME272762---285.2067
eicosapentaenoic acidEicosapentaenoic acidME272756---301.2172
arachidonic acidArachidonic acidME272747---303.2329
eicosatrienoic acidEicosatrienoic acidME272757---305.2485
eicosenoateEicosenoic acidME272758---309.28
12.13-diHOME12,13-DiHOMEME272735---313.2383
9.10-diHOME9,10-DiHOMEME272741---313.2385
docosahexaenoic acidDocosahexaenoic acidME272753---327.2326
carnosolCarnosolME272749---329.1757
docosapentaenoic acidDocosapentaenoic acidME272754---329.2486
adrenic acidAdrenic acidME272744---331.2641
palmitoylethanolamidePalmitoyl-EAME272776---334.2518
13-docosenoate-ME272736---337.3109
PGE2-d4PGE2ME272777---355.2428
nervonic acidNervonic acidME272770---365.3421
lithocholic acidLithocholic acidME272766---375.2901
chenodeoxycholateChenodeoxycholic acidME272750---391.285
hyodeoxycholate/ursodeoxycholate-ME272763---391.2851
deoxycholic acidDeoxycholic acidME272752---391.2855
7-ketodeoxycholate7-Ketodeoxycholic acidME272740---405.2644
ketodeoxycholate-ME272764---405.2644
alpha-muricholatealpha-Muricholic acidME272746---407.2798
cholateCholic acidME272751---407.2801
glycolithocholic acidGlycolithocholic acidME272760---432.3118
glycodeoxycholic acidGlycodeoxycholic acidME272759---448.3067
glycoursodeoxycholic acidGlycoursodeoxycholic acidME272761---448.3069
oleanolic acidOleanolic acidME272771---455.3528
maslinic acidMaslinic acidME272768---471.3475
taurolithocholic acidTaurolithocholic acidME272785---482.2942
taurochenodesoxycholic acidTaurochenodeoxycholic acidME272782---498.2891
taurodeoxycholic acidTaurodeoxycholic acidME272783---498.2895
taurohyodeoxycholate/ tauroursodeoxycholate-ME272784---498.2896
lysoPC(O-18:0)LPC O-18:0ME272767---554.3816
urobilinL-UrobilinME272789---593.3345


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
7-Hexadecenoic acid methyl ester-ME272790---269.2475
oleamideOleamideME272907---282.2787
piperinePiperineME272910---286.144
palmitoylethanolamidePalmitoyl-EAME272909---300.2896
sphingosineSphingosineME272911---300.2898
linoleoyl ethanolamideLinoleoyl-EAME272905---324.2902
stearoyl ethanolamideStearoyl-EAME272912---328.3207
Palmitoyl glycerolMG 16:0ME272908---331.2839
N-oleoylethanolamineOleoyl-EAME272906---348.2872
C16:1 MAGMG 16:1ME272800---351.2504
C18:0e MAG-ME272806---367.3184
cholesterolCholesterolME272903---369.3519
C18:0 MAGMG 18:0ME272804---381.2966
cholestenoneCholestenoneME272902---385.3462
beta-sitosterolSitosterolME272792---397.3832
C22:1 MAGMG 22:1ME272819---435.3447
epoxysqualene-ME272904---449.3741
C24:0 TAG-ME272826---493.3593
C16:0 LPCLPC 16:0ME272797---496.3399
C20:0 LPELPE 20:0ME272813---510.356
C18:3 LPCLPC 18:3ME272812---518.3219
C18:2 LPCLPC 18:2ME272810---520.3404
C18:1 LPCLPC 18:1ME272808---522.3557
C18:0 LPCLPC 18:0ME272803---524.3712
C16:0 Ceramide (d18:1)Cer 18:1;O2/16:0ME272796---538.5199
C20:5 LPCLPC 20:5ME272817---542.3217
C30:0 DAGDG 30:0ME272828---563.4674
C32:2 DAGDG 32:2ME272831---582.512
C32:0 DAGDG 32:0ME272829---591.4957
alpha-Hydroxymetoprololalpha-HydroxymetoprololME272791---594.3803
C34:1 DAGDG 34:1ME272834---612.5567
C34:3 DAGDG 34:3ME272839---613.4817
C34:2 DAGDG 34:2ME272837---615.4963
C34:0 DAGDG 34:0ME272832---619.5261
C14:0 CECE 14:0ME272793---619.5422
C24:0 PCPC 24:0ME272824---622.4443
C36:2 DAGDG 36:2ME272842---638.5724
C36:4 DAGDG 36:4ME272847---639.4972
C36:3 DAGDG 36:3ME272845---641.5126
C16:1 CECE 16:1ME272799---645.5578
C36:0 DAGDG 36:0ME272840---647.5587
C16:0 CECE 16:0ME272795---647.5738
C38:5 DAGDG 38:5ME272852---665.5123
C18:3 CECE 18:3ME272811---669.5588
C18:2 CECE 18:2ME272809---671.5735
C18:1 CECE 18:1ME272807---673.5894
C14:0 SMSM 18:1;O2/14:0ME272794---675.5414
C18:0 CECE 18:0ME272802---675.604
C20:5 CECE 20:5ME272816---693.5609
C20:4 CECE 20:4ME272815---695.5738
C20:3 CECE 20:3ME272814---697.5883
C16:1 SMSM 18:1;O2/16:1ME272801---701.5568
C16:0 SMSM 18:1;O2/16:0ME272798---703.5748
C22:6 CECE 22:6ME272823---719.5746
C34:0 PEPE 34:0ME272833---720.5524
C22:5 CECE 22:5ME272822---721.5939
C22:4 CECE 22:4ME272821---723.6057
C18:0 SMSM 18:1;O2/18:0ME272805---731.6066
C32:1 PCPC 32:1ME272830---732.5553
C42:0 TAGTG 42:0ME272853---740.6781
C34:1 PC plasmalogen-APC P-34:1 or PC O-34:2ME272836---746.6066
C34:2 PCPC 34:2ME272838---758.5691
C34:1 PCPC 34:1ME272835---760.5851
C36:5 PC plasmalogen-BPC O-16:1/20:4ME272851---766.573
C36:5 PC plasmalogen-APC P-36:5 or PC O-36:6ME272850---766.5784
C44:1 TAGTG 44:1ME272855---771.6476
C36:2 PC plasmalogenPC P-36:2 or PC O-36:3ME272844---772.6225
C44:0 TAGTG 44:0ME272854---773.6615
C36:4 PC-BPC 36:4ME272849---782.5689
C36:4 PC-APC 36:4ME272848---782.5707
C36:3 PCPC 36:3ME272846---784.5868
C22:1 SMSM 18:1;O2/22:1ME272820---785.6531
C36:2 PCPC 36:2ME272843---786.5999
C22:0 SMSM 18:1;O2/22:0ME272818---787.6697
C36:1 PCPC 36:1ME272841---788.6154
C46:0 TAGTG 46:0ME272856---796.7396
C46:2 TAGTG 46:2ME272858---797.6618
C46:1 TAGTG 46:1ME272857---799.6787
C24:1 SMSM 18:1;O2/24:1ME272827---813.6846
C24:0 SMSM 18:1;O2/24:0ME272825---815.698
C48:4 TAGTG 48:4ME272863---821.6641
C48:3 TAGTG 48:3ME272862---823.6795
C48:0 TAGTG 48:0ME272859---824.77
C48:2 TAGTG 48:2ME272861---825.6943
C48:1 TAGTG 48:1ME272860---827.7109
C49:1 TAGTG 49:1ME272864---836.7706
C50:5 TAGTG 50:5ME272870---847.6805
C50:4 TAGTG 50:4ME272869---849.6932
C50:3 TAGTG 50:3ME272868---851.7098
C50:2 TAGTG 50:2ME272867---853.726
C50:1 TAGTG 50:1ME272866---855.7414
C50:0 TAGTG 50:0ME272865---857.7569
C51:3 TAGTG 51:3ME272873---860.7703
C51:2 TAGTG 51:2ME272872---867.7424
C52:6 TAGTG 52:6ME272880---868.7389
C52:5 TAGTG 52:5ME272879---870.7554
C51:0 TAGTG 51:0ME272871---871.7685
C52:4 TAGTG 52:4ME272878---872.7714
C52:3 TAGTG 52:3ME272877---874.7868
C52:2 TAGTG 52:2ME272876---876.803
C52:1 TAGTG 52:1ME272875---883.7725
C52:0 TAGTG 52:0ME272874---885.7879
C53:3 TAGTG 53:3ME272881---893.7566
C54:9 TAGTG 54:9ME272890---895.6798
C54:6 TAGTG 54:6ME272887---896.7713
C54:8 TAGTG 54:8ME272889---897.6962
C54:5 TAGTG 54:5ME272886---898.7863
C54:7 TAGTG 54:7ME272888---899.7093
C54:4 TAGTG 54:4ME272885---900.8022
C54:3 TAGTG 54:3ME272884---902.8167
C54:2 TAGTG 54:2ME272883---909.7905
C54:1 TAGTG 54:1ME272882---911.8053
C55:3 TAGTG 55:3ME272892---921.7859
C55:2 TAGTG 55:2ME272891---923.7993
C56:7 TAGTG 56:7ME272899---927.744
C56:6 TAGTG 56:6ME272898---929.7582
C56:5 TAGTG 56:5ME272897---931.7729
C56:4 TAGTG 56:4ME272896---933.7893
C56:3 TAGTG 56:3ME272895---935.805
C56:2 TAGTG 56:2ME272894---937.82
C56:1 TAGTG 56:1ME272893---939.8346
C58:7 TAGTG 58:7ME272901---955.7678
C58:6 TAGTG 58:6ME272900---957.7907


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