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Analysis: GC UNSPECIFIED ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
11-cis-Octadecenoic acid-ME597016----
1,2-Bis)-ethane-ME596909----
1,2-Bis(trimethylsiloxy)ethane-ME596835----
12-dioxatetracyclo tetradeca-2,4,6-triene-ME597017----
1,8-Phenazinediol 5,10-dioxide-ME596885----
1H-IndoleIndoleME596871----
1H-Indole-2,3-dione-ME597027----
1H-Indole-3-ethanamineTryptamineME596932----
1H-Pyrazol-5-amine-ME596956----
1-propan-2-one-ME596883----
1-Propanol-ME596864----
2,3,4-Trihydroxybutyric acid-ME596940----
2,3,4-Trihydroxybutyric acid2-ME596943----
2,3-BUTANEDIOL 1-ME596839----
2,3-Dihydroxybutanoic acid2,3-Dihydroxybutanoic acidME596908----
2,3-Pyridinedicarboxylic acidQuinolinic acidME596946----
2,4'-Bis diphenylmethane-ME597003----
2,4-Quinolinediamine-ME597024----
2-aminobutyric acid2-Aminobutyric acidME596843----
2-Aminocaprylic acid2-Aminocaprylic acidME596947----
2-aminoethanethiol 2CysteamineME596919----
2-Fluorobenzylamine-ME596952----
2-Hydroxy-3-methylbutanoic acid2-Hydroxy-3-methylbutyric acidME596875----
2-hydroxybutyric acid2-Hydroxybutyric acidME596866----
2-hydroxypyridine2-HydroxypyridineME596844----
2-Keto-3-methylvaleric acid mo-tms pk2-ME596884----
2-ketoisocaproic acid 2KetoleucineME596887----
2-Ketoisovaleric acid oxime deriv.-ME596905----
2-Methyl-6-propylpiperidine-ME596869----
2-PropanolIsopropanolME596846----
2-Pyrrolidinecarboxylic acidProlineME596889----
3,6-Dioxa-2,7-disilaoctane-ME596854----
3,6-Dioxa-2,7-disilaoctane2-ME596870----
3,7-Dioxa-2,8-disilanonane-ME596850----
3-methyl-2-oxobutanoic acidKetoisovaleric acidME596838----
3-methyl-2-oxobutanoic acid2Ketoisovaleric acidME596861----
3-Tripropylsilyloxy-1-phenyl-1-propene-ME596918----
4-Butyl-indan-5-ol-ME596855----
4-hydroxybenzaldehyde 24-HydroxybenzaldehydeME596930----
5-Aminolevulinic acid5-Amino-levulinic acidME596949----
5-hydroxy-L-tryptophan 25-Hydroxy-tryptophanME596915----
6-Chrysenamine-ME597009----
Acetaldehyde oxime-ME596900----
AcetoacetateAcetoacetic acidME596863----
AG(1,5-Anhydroglucitol)-ME596970----
alanine1AlanineME596860----
Arachidonic acidArachidonic acidME597026----
Asparagine 2AsparagineME596955----
aspartic acid 1Aspartic acidME596916----
aspartic acid 2Aspartic acidME596935----
asp-glu 4Asp-GluME596912----
BenzoateBenzoic acidME596944----
beta-D-Galactofuranose-ME596997----
Bis(2-(Dimethylamino)ethyl) ether-ME597020----
CadaverineCadaverineME596921----
Carbamic acidCarbamic acidME596892----
Carbonic acidCarbonic acidME597032----
carboxylic acid-ME597034----
Carprofen-ME596917----
CholesterolCholesterolME597039----
cis-9-Hexadecenoic acidPalmitoleic acidME597000----
citrateCitric acidME596968----
Cyclodecasiloxane-ME596989----
Cyclononasiloxane-ME596965----
Cyclononasiloxane2-ME597023----
Cyclotetrasiloxane-ME596833----
cysteineCysteineME596942----
d-2-Aminobutyric acid2R-Aminobutyric acidME596877----
DecaneN-DecaneME596851----
dehydroascorbic acid 1L-Dehydroascorbic acidME596941----
D-FructoseFructoseME596972----
D-GlucopyranoseGlucoseME596977----
Dihydroepistephamiersine-ME596906----
Dipropylacetic acid-ME596872----
Docosahexaenoic acidDocosahexaenoic acidME597036----
Dodecanoic acidLauric acidME596953----
D-PinitolPinitolME596971----
D-RibofuranoseRiboseME596964----
ETA(Ethanolamine)-ME596895----
EthanamineEthylamineME597033----
Ethylenediaminetetraacetic acidEdetic acidME597025----
Ethylenediaminetetraacetic acid2Edetic acidME597028----
etrahydroisoquinoline-ME596882----
GalactoseGalactoseME596980----
Galactose2GalactoseME596984----
GAL(D-Galactose)GalactoseME596976----
gluconateGluconic acidME596998----
Glucose1GlucoseME596981----
Glucose2GlucoseME596982----
Glucose3GlucoseME596986----
Glutamic acid 1Glutamic acidME596938----
GlycerolGlycerolME596899----
GlycineGlycineME596865----
Glycine 2GlycineME596903----
GlycolateGlycolic acidME596858----
Gly-GlyGly-GlyME596856----
Glyoxylic oxime acid-ME596925----
GuanineGuanineME596999----
Heptanamide-ME596993----
Hexadecanoic acidPalmitic acidME597002----
Hexanoic acidCaproic acidME596857----
HMB(3-Hydroxyisovaleric acid)-ME596886----
Hyb(3-Hydroxybutyric acid)-ME596874----
HydroxylamineHydroxylamineME596862----
Hydroxyprogesterone17alpha-HydroxyprogesteroneME597029----
hypotaurineHypotaurineME596948----
hypoxanthineHypoxanthineME596966----
Hyp(trans-4-hydroxy-L-proline)-ME596936----
iminodiacetic acid2IminodiacetateME596937----
IndolelactateIndolelactic acidME597010----
IPA(Indole-3-propanoic acid)-ME597004----
isocitrateIsocitric acidME596969----
isoleucine1IsoleucineME596901----
isoleucine 1IsoleucineME596880----
isopropyl beta-D-1-thiogalactopyranoside-ME596992----
isopropyl beta-D-1-thiogalactopyranoside2-ME596995----
Lactate1Lactic acidME596852----
Lactate2Lactic acidME596853----
lactobionic acid 3Lactobionic acidME597001----
L-Altrose-ME596978----
L-Altrose 2-ME596979----
L-cystineCystineME597021----
L-cystine 2CystineME597019----
LeucineLeucineME596873----
L-glutamic acid 2Glutamic acidME596950----
L-glutamine 3GlutamineME596962----
Linoleic acidLinoleic acidME597013----
Lysine 2LysineME596987----
MalateMalic acidME596929----
MannitolMannitolME596988----
MannoseMannoseME596996----
Methionine 1MethionineME596913----
mono-Methyl phosphateMethanolphosphateME596879----
Myo-InositolMyo-inositolME597006----
N-(2-Acetamido)iminodiacetic acid-ME597008----
N-(6-Quinolinyl)phthalimide-ME596963----
N-acetyl-D-mannosamine 2N-Acetyl-mannosamineME596983----
N-Ethyl-2-phenethylamine-ME596836----
N,N-bis ethanamine-ME596922----
N-N-cyclohexylsulfamate-ME596920----
N,N',o-Tris-tryptophane-ME597011----
NorleucineNorleucineME596896----
n-Tridecanoic acidTridecylic acidME596961----
N-Trimethylsilylmethoxyamine-ME596841----
Octadecanoic acidStearic acidME597018----
oleic acidOleic acidME597014----
OMV(3-Methyl-2-Oxovaleric acid)-ME596881----
OrnithineOrnithineME596960----
Ornithine2OrnithineME596967----
oxalic acidOxalic acidME596867----
oxalic acid 2Oxalic acidME596868----
Pentanedioic acidGlutaric acidME596945----
Pentasiloxane-ME596876----
Pentasiloxane2-ME596890----
PhenylalaninePhenylalanineME596951----
Phenylalanine 1PhenylalanineME596939----
PhosmetPhosmetME596924----
Phospate-ME596898----
phosphoenolpyruvic acidPhosphoenolpyruvic acidME597022----
Phosphonic acid-ME596842----
Phosphoric acidPhosphoric acidME597040----
Phosphoric acid2Phosphoric acidME597041----
Phthalic acidPhthalic acidME596991----
Phthalic acid2Phthalic acidME597035----
ProlineProlineME596902----
proline 1ProlineME596878----
Proline2ProlineME596994----
Propanoic acidPropionic acidME596907----
Propenoic acidPropenoic acidME597042----
pyroglutamic acidPyroglutamic acidME596934----
pyrophosphatePyrophosphateME596954----
pyruvic acidPyruvic acidME596847----
SarcosineSarcosineME596891----
SerineSerineME596894----
Serine2SerineME596910----
Silane-ME596837----
Silane1-ME596848----
Silane2-ME597037----
Silanol-ME596897----
Silicic acid-ME596840----
Solasodine triacetate-ME597030----
Solasodine triacetate2-ME597031----
SuccinateSuccinic acidME596904----
tagatoseD-TagatoseME596974----
tagatose2D-TagatoseME596975----
talose 2TaloseME596985----
Tetracosamethyl-cyclododecasiloxane-ME597005----
TetrahydrofuranTetrahydrofuranME596923----
Tetrasiloxane-ME596845----
Tetrasiloxane2-ME596849----
ThreitolThreitolME596933----
Threitol2ThreitolME596957----
threo-3-hydroxy-L-aspartate3-Hydroxyaspartic acidME596926----
Threonine 2ThreonineME596911----
Tocopherolalpha-TocopherolME597038----
trans-4-hydroxy-L-proline 1trans-4-HydroxyprolineME596927----
trans-9-Octadecenoic acidElaidic acidME597015----
Tris(hydroxymethyl)aminomethane2-Amino-2-methylol-propane-1,3-diolME596914----
Tris(trimethylsilyl)borate-ME596834----
Tryptophan2TryptophanME597012----
TyrosineTyrosineME596990----
tyrosine 1TyrosineME596973----
undecaneUndecaneME596928----
UrateUric acidME597007----
Urea 2UreaME596893----
valineValineME596888----
valine 1ValineME596859----
Valine2ValineME596931----
Xylitol2XylitolME596958----
α-Methyl-L-tyrosine-ME596959----


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
AC18:1(carnitineC18:1)CAR 18:1ME597077----
AC2(carnitineC2:0)-ME597049----
AC3(carnitineC3:0)-ME597061----
AC4(carnitineC4:0)CAR 4:0ME597072----
acetylcholineAcetylcholineME597054----
AlanineAlanineME597058----
ArginineArginineME597047----
AsparagineAsparagineME597065----
Aspartic acidAspartic acidME597053----
betaineBetaineME597051----
carnitineCarnitineME597063----
carnitineC14:0-ME597074----
carnitineC16:0CAR 16:0ME597076----
carnitineC16:1CAR 16:1ME597075----
ceramide-ME597073----
cholineCholineME597043----
CitrullineCitrullineME597067----
CreatinineCreatinineME597045----
daidzeinDaidzeinME597068----
Glutamic acidGlutamic acidME597057----
GlutamineGlutamineME597056----
HistidineHistidineME597046----
LeucineLeucineME597059----
LPC15:0LPC 15:0ME597081----
LPC16:0LPC 16:0ME597083----
LPC16:1LPC 16:1ME597082----
LPC17:0LPC 17:0ME597085----
LPC18:0LPC 18:0ME597092----
LPC18:1LPC 18:1ME597087----
LPC18:2LPC 18:2ME597086----
LPC20:4LPC 20:4ME597089----
LPC22:6LPC 22:6ME597091----
LPE16:0LPE 16:0ME597078----
LPE18:0LPE 18:0ME597080----
LPE18:1LPE 18:1ME597079----
LPE20:4LPE 20:4ME597084----
LPE21:3LPE(3)*ME597069----
LPE22:6LPE 22:6ME597088----
LPE24:6LPE(6)*ME597090----
LysineLysineME597055----
MethionineMethionineME597060----
ornithineOrnithineME597066----
PC32:0PC 32:0ME597096----
PC32:1PC 32:1ME597095----
PC32:2PC 32:2ME597094----
PC33:2PC 33:2ME597097----
PC34:1PC 34:1ME597101----
PC34:2PC 34:2ME597100----
PC34:3PC 34:3ME597099----
PC34:4PC 34:4ME597098----
PC35:2PC 35:2ME597102----
PC36:0PC 36:0ME597112----
PC36:2PC 36:2ME597105----
PC36:4PC 36:4ME597104----
PC36:5PC 36:5ME597103----
PC37:5PC 37:5ME597106----
PC38:4PC 38:4ME597108----
PC38:6PC 38:6ME597107----
PC40:6PC 40:6ME597109----
PE34:2PE 34:2ME597093----
PE38:4PE 38:4ME597111----
PE38:6PE 38:6ME597110----
PE40:6PE 40:6ME597113----
PhenylalaninePhenylalanineME597070----
ProlineProlineME597050----
SerineSerineME597044----
ThreonineThreonineME597062----
trans-4-Hydroxy-L-prolinetrans-4-HydroxyprolineME597064----
TryptophanTryptophanME597071----
TyrosineTyrosineME597048----
ValineValineME597052----


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
CA(Cholic acid)Cholic acidME597135----
DCA(Deoxycholic acid)-ME597133----
FFA14:0Myristic acidME597119----
FFA16:0Palmitic acidME597120----
FFA17:1Heptadecenoic acidME597121----
FFA18:0Stearic acidME597125----
FFA18:1Octadecenoic acidME597124----
FFA18:2Octadecadienoic acidME597123----
FFA18:3Octadecatrienoic acidME597122----
FFA20:1Heneicosenoic acidME597129----
FFA20:3Eicosatrienoic acidME597128----
FFA20:4Eicosatetraenoic acidME597127----
FFA20:5Eicosapentaenoic acidME597126----
FFA22:6Docosahexaenoic acidME597131----
FFA24:0Lignoceric acidME597132----
GCA(glycocholic acid)Glycocholic acidME597138----
GCDCS(Glycochenodeoxycholic acid )-ME597143----
GDCA(Glycodeoxycholic acid)-ME597137----
GUDCA（Glycoursodeoxycholic acid）-ME597136----
hippuric acidHippuric acidME597114----
hippuric acid2Hippuric acidME597117----
phenyalanine-ME597115----
phe-phePhe-PheME597130----
TCA(Taurocholic acid)Taurocholic acidME597142----
TCDCA(Taurochenodesoxycholic acid)Taurochenodeoxycholic acidME597141----
TDCA(Taurodeoxycholic acid)-ME597139----
TryptophanTryptophanME597118----
TUDCA（Tauroursodeoxycholic acid）-ME597140----
UDCA(Ursodeoxycholic acid)-ME597134----
urateUric acidME597116----


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