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Analysis: None (Direct infusion) NEGATIVE ION MODE

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID
PubChem
Compound_ID
Kegg Id Retention
time/index
m/z ratio
11b-Hydroxyprogesterone11beta-HydroxyprogesteroneME450819-C05498-331.1913
13-L-Hydroperoxylinoleic acid13S-HpODEME450811-C04717-311.2232
1-(alpha-Methyl-4-(2-methylpropyl)benzeneacetate)-...-ME450828-C03033-381.1554
2,3-Epoxyaflatoxin B1-ME450817-C16756; C19586-327.0508
2-Methoxy-estradiol-17b 3-glucuronide2-Methoxy-estradiol-17beta 3-glucuronideME450844-C11131-477.2121
2-Phenylethanol glucuronide-ME450803-C03033-297.0986
3,4-Dihydroxyphenylglycol3,4-DihydroxyphenylglycolME450758-C05576-169.0499
3 beta,7 alpha-Dihydroxy-5-cholestenoate3beta,7alpha-Dihydroxy-5-cholestenoic acidME450833-C17335-431.317
3-Hydroxyanthranilic acid3-Hydroxyanthranilic acidME450745-C00632-152.034
3-O-Sulfogalactosylceramide (d18:1/16:0)-ME450886-C06125-778.5151
3-O-Sulfogalactosylceramide (d18:1/18:0)-ME450889-C06125-806.5463
4,6-Dihydroxyquinoline4,6-DihydroxyquinolineME450749-C05639-160.0398
4-Acetamidobutanoate4-Acetamidobutanoic acidME450732-C02946; C04076-144.0665
4-Coumaryl alcohol4-Coumaryl alcoholME450741-C02646-149.0608
4-Methyl-2-oxopentanoateKetoleucineME450717-C00233; C06102-129.0555
5-Aminolevulinic acid5-Amino-levulinic acidME450718-C00430; C01110; C01157; C01165; C03440; C05147-130.051
5-Hydroxyindoleacetic acid5-Hydroxyindoleacetic acidME450774-C05635; C16596-190.0524
5-L-Glutamyl-L-alaninegamma-GlutamylalanineME450786-C03740-217.0831
6-Dehydrotestosterone glucuronide-ME450838-C03033-461.216
7-Methyl-2-hydroxy-6-oxoocta-2,4-dienoateVanylglycolME450769-C05594-183.0661
8,11,14-Eicosatrienoic acidBishomo-gamma-linolenic acidME450809-C03242-305.2487
9,10-Epoxyoctadecenoic acid9(10)-EpOMEME450802-C14825; C14826-295.228
Acetyl-Asp-ME450762-C01042; C01045-174.0405
Acetyl-GluN-Acetylglutamic acidME450771-C00624-188.056
Aconitatetrans-Aconitic acidME450760-C00417-173.0088
ADPADPME450832-C00008; C00054; C00361-426.0224
AlanineAlanineME450688-C00041; C00099; C00213-88.0403
All-trans-retinoic acidRetinoic acidME450804-C00777; C15493-299.202
Alpha-Linolenic acidalpha-Linolenic acidME450798-C06426; C06427-277.2175
AminoadipateAminoadipic acidME450750-C00956-160.0617
Aminobutanoic acid (ABA)-ME450692-C00334; C01026; C01205; C02356; C03284-102.0559
AMPAMPME450822-C00020; C00362-346.0561
Androsterone glucuronideAndrosterone 3-glucuronideME450840-C11135; C11136-465.2494
Arachidic acidArachidic acidME450812-C06425-311.2958
Arachidonic acidArachidonic acidME450808-C00219-303.2333
ArginineArginineME450761-C00062; C00792-173.1042
Argininosuccinic acidArgininosuccinic acidME450801-C03406-289.1146
AsparagineAsparagineME450720-C00152; C02642-131.0461
AspartateAspartic acidME450723-C00049; C00402-132.0302
Aspartate semialdehydeAspartate-semialdehydeME450705-C03508-116.0353
ATPATPME450851-C00002; C00286-505.9886
BenzoateBenzoic acidME450711-C00180-121.0295
ButynalSucroseME450680-C00089-67.0187
C10:3CAR 10:3ME450754-C11924-165.0919
C14:0Myristic acidME450791-C06424-227.2016
C15:53-Nonaprenyl-4-hydroxybenzoateME450773-C03885-189.092
C16 CerCer 18:1;O2/16:0ME450854-C00195-536.5047
C18:1 CerCer 18:1;O2/18:1ME450856-C00195-562.5197
C18:2CAR 18:2ME450799-C01595-279.2336
C18 CerCer 18:1;O2/18:0ME450858-C00195-564.5355
C20 CerCer 18:1;O2/20:0ME450863-C00195-592.5667
C22:6Docosahexaenoic acidME450818-C06429-327.2331
C3:0 (Propionic acid)-ME450683-C00163; C00937-73.0292
C4:0 (Butyric acid)Butyric acidME450687-C00246-87.045
Carbamoyl phosphateCarbamoylphosphateME450728-C00169-139.9758
CatecholPyrocatecholME450697-C00530-109.0294
CDPCDPME450830-C00112-402.0103
CDP-ethanolamineCDP-EthanolamineME450836-C00570-445.0534
CE(19:0)CE 19:0ME450867-C02530-665.6251
Chenodeoxycholic acidChenodeoxycholic acidME450829-C02528-391.2862
Cholesterol glucuronideCholesterol glucuronideME450855-C03033-561.3799
Cholesterol sulfateCholesterol sulfateME450841-C18043-465.304
cis-beta-D-Glucosyl-2-hydroxycinnamate-ME450816-C05839-325.0934
CitrullineCitrullineME450763-C00327-174.088
CMPCMPME450814-C00055-322.045
CortisolCortisolME450824-C00735; C01124; C05469-361.2034
Coumaratecis-p-Coumaric acidME450751-C00166; C02763; C05838-163.0382
CTPCTPME450846-C00063-481.9766
Cycloheptanecarboxylic acidCycloheptanecarboxylic acidME450730-C16648-141.0921
Cys-GlyCys-GlyME450765-C01419-177.0329
Cysteic acidCysteic acidME450757-C00506-167.9975
D-2-HydroxyisocaproateD-Leucic acidME450721-C06103-131.0717
Decanoic acid (FA10:0)Capric acidME450759-C01571-171.1389
Deoxycholic acid 3-glucuronideDeoxycholic acid 3-glucuronideME450860-C03033-567.3169
DeoxyhexoseFucoseME450752-C01019-163.0612
DeoxyriboseDeoxyriboseME450725-C01801-133.0505
D-Glyceric acidGlyceric acidME450695-C00258-105.0191
DihydrouracilDihydrouracilME450701-C00429; C02512-113.0355
Disaccharide-ME450821-C00089; C00208; C00243; C00252; C01083; C01235; C05400; C05402-341.1093
Dodecanoic acid (FA12:0)Lauric acidME450780-C02679-199.1704
dTDP-hexose-ME450857-C00842; C02097-563.0678
Dyspropterin-ME450792-C03684-236.0785
Eicosapentaenoic acidEicosapentaenoic acidME450806-C02075; C06428-301.2176
Estrone glucuronideEstrone 3-glucuronideME450837-C11133-445.1865
Ethanolamine phosphatePhosphoethanolamineME450729-C00346-140.0118
Ethylene glycolEthylene glycolME450679-C01380-61.0291
FumarateFumaric acidME450703-C00122-115.0038
GDPGDPME450835-C00035-442.0173
GDP-L-fucoseGDP-L-fucoseME450862-C00325-588.0744
Glucosylceramide (d18:1/16:0)GlcCer 18:1;O2/16:0ME450872-C01190; C02686-698.5562
GlutamateGlutamic acidME450736-C00025; C00217; C05938-146.046
GlutamineGlutamineME450733-C00064; C00819-145.0619
GlutathioneGlutathioneME450810-C00051-306.077
Glycerophosphocholinesn-Glycero-3-phosphocholineME450797-C00670-256.0949
Glycerylphosphorylethanolaminesn-Glycero-3-phosphoethanolamineME450785-C01233-214.0487
GlycineGlycineME450684-C00037-74.0246
GlycolateGlycolic acidME450685-C00160-75.0087
Glyoxylic acidGlyoxylic acidME450682-C00048-72.993
GMPGMPME450825-C00144; C18239-362.0513
GTPGTPME450853-C00044-521.9833
GuanosineGuanosineME450800-C00387-282.085
Hexonic acid-ME450778-C00257; C00800-195.0511
HexosamineGlucosamineME450766-C00329-178.0711
HexoseHexoseME450767-C00031; C00137; C00159; C00221; C00267; C00984; C02336-179.0559
Hexuronic acid; AscorbateHexuronic acidME450764-C00072; C02670-175.0243
HistidineHistidineME450746-C00135-154.0624
Hydroxybutanoic acid-ME450693-C01089; C05984; C06001-103.0397
Hydroxyglutarate2-Hydroxyglutaric acidME450737-C02266; C02630-147.0299
HypotaurineHypotaurineME450696-C00519-108.0125
HypoxanthineHypoxanthineME450726-C00262-135.0304
Indole-5,6-quinoneIndole-5,6-quinoneME450735-C05579-146.0256
IndoleacetaldehydeIndoleacetaldehydeME450747-C00637-158.0605
(Iso)CitrateIsocitric acidME450775-C00158; C00311-191.0196
(Iso)LeucineIsoleucineME450719-C00123; C00407-130.0873
ItaconateItaconic acidME450716-C00490-129.0193
KetovalineKetoisovaleric acidME450704-C00141-115.04
L-AcetylcarnitineCAR 2:0ME450781-C02571-202.1087
LactateLactic acidME450689-C00184; C00186; C00256; C01013-89.0243
L-CystathionineCystathionineME450790-C02291-221.0602
Leukotriene A4LTA4ME450813-C00909-317.2131
Leukotriene B4LTB4ME450820-C02165; C04853; C05356; C05965; C05966; C14781; C14812; C14813; C14823-335.2246
LipoamideLipoamideME450783-C00248-204.0525
LPA(0:0/18:1(9Z))LPA 18:1ME450834-C00416-435.2513
LysineLysineME450734-C00047-145.0981
LysoPC(15:0)LPC 15:0ME450845-C04230-480.3097
LysoPC(16:0)LPC 16:0ME450848-C04230-494.324
LysoPC(17:0)LPC 17:0ME450852-C04230-508.3404
MalateMalic acidME450724-C00149-133.0142
Mercaptopyruvic acid3-Mercaptopyruvic acidME450709-C00957-118.9804
MethionineMethionineME450739-C00073-148.0442
Methyl-Tyr-ME450777-C16586-194.0822
MevalonateMevalonic acidME450738-C00418-147.0662
N-Acetylaspartylglutamic acidN-Acetyl-Asp-GluME450807-C12270-303.0842
N-AcetylgalactosamineN-Acetyl-D-galactosamineME450789-C00140; C00645; C01074-220.083
N-AcetylimidazoleN-AcetylimidazoleME450698-C05130-109.0407
NicotinamideNiacinamideME450712-C00153-121.0406
Octanoic acidCaprylic acidME450731-C06423; C07185-143.1079
OrnithineOrnithineME450722-C00077; C00515-131.0824
Orotidylic acidOrotidylic acidME450826-C01103-367.0192
Oxalosuccinic acidOxalosuccinic acidME450772-C05379-189.0046
Oxidized glutathioneOxidized glutathioneME450865-C00127-611.1441
Oxitriptan5-Hydroxy-tryptophanME450788-C00643-219.0788
Oxobutanoic acid-ME450691-C00109; C00164; C00232; C00349; C06002-101.0243
OxoprolinePyroglutamic acidME450715-C01879; C04281; C04282-128.0352
PA(16:0/18:1(11Z))PA 16:0/18:1(11Z)*ME450868-C00416-673.4807
PalmitaldehydePalmitaldehydeME450793-C00517-239.2381
Palmitoleic acidPalmitoleic acidME450796-C08362-253.2177
Pantothenic acidPantothenic acidME450787-C00864-218.1034
PC(14:0/15:0)PC 14:0_15:0ME450871-C00157; C00350-690.506
PC(14:0/18:1(11Z))PC 14:0_18:1ME450878-C00157; C00350-730.5396
PC(14:0/18:2(9Z,12Z))PC 14:0_18:2ME450877-C00157; C00350-728.5232
PC(14:0/20:2(11Z,14Z))PC 14:0/20:2(11Z,14Z)*ME450884-C00157; C00350-756.5543
PC(14:0/20:3(5Z,8Z,11Z))PC 14:0/20:3(5Z,8Z,11Z)*ME450883-C00157-754.5402
PC(14:0/P-18:1(11Z))-ME450875-C00157-714.5436
PC(14:1(9Z)/22:2(13Z,16Z))PC 14:1(9Z)/22:2(13Z,16Z)*ME450887-C00157-782.5698
PC(14:1(9Z)/P-18:1(11Z))-ME450874-C00157-712.5288
PC(15:0/18:3(6Z,9Z,12Z))PC 15:0/18:3(6Z,9Z,12Z)*ME450882-C00157; C00350-740.5226
PC(15:0/18:4(6Z,9Z,12Z,15Z))PC 15:0/18:4(6Z,9Z,12Z,15Z)*ME450881-C00157; C00350-738.5069
PC(15:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PC 15:0_22:6ME450888-C00157; C00350-790.5398
PC(18:4(6Z,9Z,12Z,15Z)/P-16:0)-ME450880-C00157-736.5283
PC(22:0/P-18:1(11Z))-ME450890-C00157-826.6704
PE(14:0/18:2(9Z,12Z))PE 14:0/18:2(9Z,12Z)*ME450870-C00350-686.4758
PE(14:0/20:3(5Z,8Z,11Z))PE 14:0/20:3(5Z,8Z,11Z)*ME450873-C00350-712.4914
PE(14:0/22:5(4Z,7Z,10Z,13Z,16Z))PE 14:0_22:5ME450879-C00350-736.4917
PE(14:0/P-18:0)-ME450869-C00350; C04756-674.513
PE(16:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z))PE 16:0_22:6(4Z,7Z,10Z,13Z,16Z,19Z)ME450885-C00350-762.5076
PE(18:3(6Z,9Z,12Z)/P-18:1(11Z))-ME450876-C00350-722.5122
PentoseGalacturonic acidME450740-C00121; C00181; C00259; C00310; C00312-149.0457
Perillyl aldehydePerillyl aldehydeME450742-C02576-149.0972
PhenylacetaldehydePhenylacetaldehydeME450710-C00601-119.0502
Phenyl acetatePhenylacetic acidME450727-C03765; C07086-135.0451
PhenylacetylglycinePhenylacetylglycineME450776-C01586; C05598; C16587; C16595-192.0666
PhenylalaninePhenylalanineME450753-C00079-164.0717
PhosphocreatinePhosphocreatineME450784-C02305-210.0289
PhosphoserinePhosphoserineME450770-C01005-184.0017
p-Hydroxyphenylacetic acidp-Hydroxyphenylacetic acidME450744-C00642; C04043; C05852-151.0403
Pregnanediol-3-glucuronidePregnanediol-3-glucuronideME450849-C03033-495.2975
ProlineProlineME450702-C00148; C00763; C18170-114.0561
Propenoic acid C3:1PyruvaldehydeME450681-C00546-71.0138
Propylhydroxypentanoic acid-ME450748-C16649; C16650; C16651-159.1027
Prostaglandin E2PGE2ME450823-C00427; C00584; C00696; C01312; C02198; C04853-351.2185
Prostaglandin G2PGG2ME450827-C05956-367.2132
PyridoxalPyridoxalME450755-C00250-166.0505
Pyrroline carboxylic acid1-Pyrroline-2-carboxylic acidME450700-C03564-112.0405
PyruvatePyruvic acidME450686-C00022; C00222-87.0085
Retinoyl b-glucuronideRetinoyl beta-glucuronideME450843-C11061-475.233
SerineSerineME450694-C00065; C00740-104.0351
SphinganineSphinganineME450805-C00836-300.2907
StachyoseStachyoseME450866-C01613-665.2142
SuccinateSuccinic acidME450707-C00042; C02170-117.0193
TaurineTaurineME450713-C00245-124.0073
Testosterone glucuronideTestosterone glucuronideME450839-C03033; C11134-463.2333
ThreonineThreonineME450708-C00188-118.051
ThymineThymineME450714-C00178; C02835-125.0348
Triose-ME450850-C00492; C00721; C05404-503.162
TryptophanTryptophanME450782-C00078-203.0825
TyrosineTyrosineME450768-C00082-180.0665
Ubiquinone-1Ubiquinone-1ME450795-C00399-249.1139
UDPUDPME450831-C00015-402.995
UDP-acetyl-hexosamine-ME450864-C00043; C00203-606.0738
UDP-hexoseUDP-hexoseME450859-C00029; C00052-565.0473
UMPUMPME450815-C00105; C01168-323.0281
UracilUracilME450699-C00106-111.0193
UrateUric acidME450756-C00366-167.0208
UridineUridineME450794-C00299; C02067-243.0626
Uridine diphosphate glucuronic acidUDP-glucuronic acidME450861-C00167-579.0268
UTPUTPME450847-C00075-482.9617
ValerolactoneGlutaralME450690-C12518-99.045
Valine; BetaineValineME450706-C00183; C00719-116.0719
Vanillylmandelic acidVanillylmandelic acidME450779-C05584-197.0466
Vitamin K1 2,3-epoxide-ME450842-C05849-465.3372
XanthineXanthineME450743-C00385-151.0262


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