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Analysis: MS positive ion mode/C18

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
17beta-Estradiol17-(beta-D-glucuronide)17beta-Estradiol 17-glucosiduronic acidME6481735281887C112372.3179998-
18-bromo-9Z,17E-Octadecadiene-7,15-diynoicacid-ME6481749543591-2.2564287-
20alpha-Dihydroprednisolone20alpha-dihydroprednisoloneME64817613962391-10.190271-
2,3-Dioxogulonicacid-ME648175--1.2307304-
25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxy...25-Hydroxyvitamin D2 25-(beta-glucuronide)ME6481779547260-1.8222218-
25-hydroxyvitaminD225-(beta-glucuronide)/25hydroxy...25-Hydroxyvitamin D2 25-(beta-glucuronide)ME648178--2.0046735-
2-Hydroxyadipicacid2-Hydroxyadipic acidME648179193530C023600.9135898-
2-oxoisocaproicacidKetoleucineME64818070C002331.8278003-
3-(a-Naphthoxy)lacticacidglucuronide-ME648181--0.88399994-
3-MethylglutarylcarnitineCAR DC5:0;3MeME648182128145-4.4941993-
3-methyl-nonanoicacid3-Methyl-nonanoic acidME648183232569-11.118601-
4-heptanone4-HeptanoneME64818431246-11.119523-
4-Oxo-norfloxacin-ME648185--0.93841666-
9-DecenoicacidCaproleic acidME64818661743-12.058001-
AdipicacidAdipic acidME648187196C061043.311857-
a-hydroxybutyrate2-Hydroxybutyric acidME648188--2.2699285-
AlaLysLysAla-Lys-LysME648189--1.0233572-
AlanineAlanineME6481905950C000412.102339-
AnhydrotetracyclineAnhydrotetracyclineME64819154675758C028110.8057143-
ArgSerMetArg-Ser-MetME648192--2.321678-
b-D-Glucopyranosiduronicacid-ME648193--1.9244074-
BenzeneBenzeneME64819471308903C014076.3511105-
beta-D-FucoseD-FucoseME64819519466C010181.7912811-
CysGlnGlnCys-Gln-GlnME648196--2.2827-
Cystathioninesulfoxide-ME648197--2.2755384-
DehydroascorbicacidL-Dehydroascorbic acidME648198210328C004251.2327964-
DelphinidinDelphinidinME64819968245-0.8841034-
Diamorphine(heroin)-ME648200--4.0409284-
Diethylpropion(metaboliteV-glucuronide)-ME648201--1.2003332-
DL-2-Aminooctanoicacid2-Aminocaprylic acidME64820269522-1.2846193-
(E)-2-Methylglutaconicacid2-Methylglutaconic acidME648172--0.91237485-
EstronesulfateEstrone 3-sulfateME6482033001028C025380.9971251-
EthosuximideEthosuximideME6482043291C075051.2537223-
GibberellinA8-cataboliteGibberellin A8-cataboliteME648205443463C118701.2262932-
Glutaral(Glutaraldehyde)GlutaralME6482063485C125183.295428-
GlycerolGlycerolME648207753C001160.96184146-
GPA(O-14:0/O-14:0)[U]-ME648208--6.9761853-
GPEtn(6:0/6:0)PE 6:0/6:0*ME648209--8.403666-
HisSerValHis-Ser-ValME648210--1.073263-
HomoarginineHomoarginineME6482113626C019240.92241025-
HydroxychloroquineHydroxychloroquineME6482123652C070432.291617-
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME64821310787C028140.90914285-
Hydroxypentobarbital-ME648214--7.07445-
Hydroxypentobarbital+7.397446-ME648215--7.397446-
IleAspIle-AspME648216--3.9514906-
IsobutylglycineN-IsobutylglycineME648217--1.2835714-
IsobutyrylcarnitineCAR 3:0;2MeME648218213144C028625.154031-
Isobutyrylcarnitine+5.3823495CAR 3:0;2MeME648219213144C028625.3823495-
Limonene-1,2-epoxideLimonene-1,2-epoxideME648220441245C072717.2663126-
MuramicacidMuramic acidME648221433580-0.9241364-
MyricetinMyricetinME6482225281672C101072.1177058-
N4-AcetylsulfadoxineN4-AcetylsulfadoxineME648223160773-2.3077896-
N-Acetyl-DL-tryptophanN-Acetyl-tryptophanME6482242002-8.691715-
NadololNadololME64822539147-10.239513-
NizatidineNizatidineME6482263033637C0727012.822276-
O-decanoyl-R-carnitineCAR 10:0ME64822711953821C0329911.301664-
O-Desmethyloxotolrestatsulfate-ME648228--1.4723169-
O-propanoyl-carnitineCAR 3:0ME648229188824C030173.292714-
Oxolan-3-oneOxolan-3-oneME648230529392-9.556681-
pipecolicacidPipecolic acidME648231849C004081.0182538-
Podophyllotoxin(Podophyllum)-ME648232--1.316-
ProHisHisPro-His-HisME648233--1.1946152-
ProPhePro-PheME648234--7.6048713-
PyroglutamicacidPyroglutamic acidME6482357405C018790.90044063-
Pyroglutamicacid+1.5019361Pyroglutamic acidME6482367405C018791.5019361-
SymmetricdimethylarginineSymmetric dimethylarginineME648237169148-1.0362419-
tetrahydroxyalmitrine-ME648238--0.9846364-
TranexamicacidTranexamic acidME648239--1.3675872-
TrpArgAlaTrp-Arg-AlaME648240--2.3208663-


Analysis: MS positive ion mode/HILIC

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
20alpha-Dihydroprednisolone20alpha-dihydroprednisoloneME64824113962391-1.2322619-
3E-undecenoicacid3E-Undecenoic acidME648242--1.0394291-
7-Hydroxypipotiazineglucuronide-ME648243--1.0686085-
7-Hydroxyprochlorperazineglucuronide-ME648244--1.0153658-
AspLysTrpAsp-Lys-TrpME648245--1.4484413-


Analysis: MS negative ion mode/C18

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
2-Butanone,4-[6-(sulfooxy)-2-naphthalenyl]--ME648246--0.9280167-
2-Methoxyestrone3-glucuronide2-Methoxyestrone 3-glucuronideME648247443077C1113210.172761-
2-Oxo-3-hydroxy-4-phosphobutanoate2-Oxo-3-hydroxy-4-phosphobutanoic acidME64824825245610-7.591397-
2-oxoisocaproicacidKetoleucineME64824970C002334.9944606-
5-Aminopentanoicacid5-Aminopentanoic acidME648250138C004311.1872064-
5-Aminopentanoicacid-1.4191435-Aminopentanoic acidME648251138C004311.419143-
AcetoaceticacidAcetoacetic acidME64825296C001640.896349-
a-hydroxybutyrate2-Hydroxybutyric acidME648253--2.2411954-
beta-D-FucoseD-FucoseME64825419466C010180.9833889-
Dihydroxyacetone(glycerone)DihydroxyacetoneME648255670C001840.89933956-
HistidineHistidineME6482566274C001350.83680314-
LeucineLeucineME6482576106C001232.0676668-
Leucine-2.2727776LeucineME6482586106C001232.2727776-
PyroglutamicacidPyroglutamic acidME6482597405C018791.4762219-
sebacicacidSebacic acidME6482605192C082779.9398-
UricacidUric acidME6482611175C003661.3378096-


Analysis: MS negative ion mode/HILIC

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
19-hydroxy-17-oxoandrost-5-en-3-beta-ylsulfate-ME648264--1.0476668-
2-Hydroxy-3-(4-methoxyethylphenoxy)-propanoicacid-ME648265--1.2478961-
2-Hydroxy-4-methylvalericacidLeucinic acidME64826692779-1.3766346-
2-Hydroxyadipicacid2-Hydroxyadipic acidME648267193530C023601.4860588-
2-Hydroxyethinylestradiol2-HydroxyethinylestradiolME648268--1.6159792-
2-Methoxyestrone3-sulfate2-Methoxyestrone 3-sulfateME648269441485C083582.488393-
2-methyl-tridecanedioicacid2-Methyl-tridecanedioic acidME6482709543658-1.1372695-
2-oxocapricacid2-Oxo capric acidME648271259794C139451.2399443-
2-Oxovalericacid-ME648272--2.3902729-
2-Propylglutaricacid2-Propylglutaric acidME648273134970C166581.3040303-
2R-aminoheptanoicacid2R-Aminoheptanoic acidME648274--8.794783-
3-Hydroxydodecanedioicacid3-Hydroxy-dodecanedioic acidME64827516663321-1.5411304-
5C-aglycone5C-AglyconeME6482763082405-0.7885-
5-tert-Butyl-4-hydroxymethylfuran-2-carboxylicacid-ME648277--1.3213168-
(6R)-1alpha,25-dihydroxyvitaminD36,19-sulfurdioxid...-ME6482629547453-0.8267608-
8,13-dihydroxy-9,11-octadecadienoicacid8,13-DiHODEME6482785282963-1.1073571-
AcetoinAcetoinME648279179C004661.5945348-
AdipicacidAdipic acidME648280196C061041.5600538-
a-hydroxybutyrate2-Hydroxybutyric acidME648281--2.747436-
a-hydroxyisovalerate2-Hydroxy-3-methylbutyric acidME648282--1.3475693-
a-hydroxyisovalerate-1.5110732-Hydroxy-3-methylbutyric acidME648283--1.511073-
Aminopterin4-Aminofolic acidME648284169371-2.4203868-
AndrosteroneglucuronideAndrosterone 3-glucuronideME648285114833C111355.256022-
ArgArgLysArg-Arg-LysME648286--2.57796-
ArgCysGlyArg-Cys-GlyME648287--0.7830476-
ArgSerPheArg-Ser-PheME648288--1.2193093-
AsnAsnAsnAsn-Asn-AsnME648289--1.5766362-
Benzenemethanol,2-(2-aminopropoxy)-3-methyl--ME648290--1.2466296-
ChenodeoxycholyltaurineTaurochenodeoxycholic acidME648291387316C054652.9110963-
desethyletomidate-ME648292--6.7652326-
D-GlucoseGlucoseME6482935793C000312.5723-
DigoxigeninmonodigitoxosideDigoxigenin monodigitoxosideME64829493001-1.3297467-
(E)-2-Methylglutaconicacid2-Methylglutaconic acidME648263--1.6388518-
Flecainidemeta-O-dealkylated-ME648295--1.5965153-
GemfibrozilGemfibrozilME6482963463C070201.460069-
Glutaral(Glutaraldehyde)GlutaralME6482973485C125181.5215555-
Glutaral(Glutaraldehyde)-1.6054474GlutaralME648298--1.6054474-
GlutaricacidGlutaric acidME648299743C004891.2488078-
Glycine,N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy...-ME648300--6.015254-
Glycine,N-[(3a,5b,7b)-3-hydroxy-24-oxo-7-(sulfooxy...-ME648301--5.922414-
GlycoursodeoxycholicacidGlycoursodeoxycholic acidME64830212310288-5.6564174-
GPEtn(16:0/0:0)LPE 16:0/0:0ME648303--6.7327304-
GPEtn(18:0/0:0)LPE 18:0/0:0ME648304--8.045931-
HisIleTrpHis-Ile-TrpME648305--1.0100656-
Hydantoin-5-propionicacidHydantoin-5-propionic acidME648306782C055651.9330814-
IdebenoneMetabolite(Benzenebutanoicacid,2,5-dihydr...-ME648307--2.281294-
IsovalericacidIsovaleric acidME64830810430C082621.5006251-
Isovalericacid-2.2218697Isovaleric acidME64830910430C082622.2218697-
LactaldehydeLactaldehydeME648310439231C004241.418793-
LeucineLeucineME6483116106C001236.925859-
LysArgGlyLys-Arg-GlyME648312--7.394612-
LysArgLeuLys-Arg-LeuME648313--6.836529-
Medroxyprogesteroneglucuronide-ME648314--2.563778-
MetHisLysMet-His-LysME648315--0.9819682-
N-Acetyl-DL-tryptophanN-Acetyl-tryptophanME6483162002-3.1854286-
NaproxenNaproxenME648317156391C015170.7787501-
NaringinNaringinME64831845357390C097892.4967663-
Niacin(Nicotinicacid)Nicotinic acidME648319938C002531.1599599-
Octanoln-OctanolME6483207720C007561.5995076-
PhenolPhenolME648321996C001460.7693147-
QuinolHydroquinoneME648322785C005300.7310847-
RibothymidineRibothymidineME648323445408-1.5457085-
SedoheptuloseGlucoheptuloseME648324102926-1.9740433-
SpironolactoneSpironolactoneME6483255833C073103.5795271-
SulfaphenazoleSulfaphenazoleME6483265335-1.008019-
Thyroaceticacid-ME648327--0.8405756-
TrpPheTrp-PheME648328--5.6925664-
UridineUridineME6483296029C002992.10234-
VD2716-ME64833024779635-3.666445-


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