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Analysis: ESI positive ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
NADNAD+ME69697310897651C00003--
Phosphoric acidPhosphoric acidME6968591004C00009--
UDPUDPME6968966031C00015--
AMPAMPME6968996083C00020--
GlutamateGlutamic acidME696798-C00025--
GlycineGlycineME696880750C00037--
AlanineAlanineME6968425950C00041--
SuccinateSuccinic acidME6967761110C00042--
LysineLysineME6968415962C00047--
AspartateAspartic acidME6968055960C00049--
GlutathioneGlutathioneME696836124886C00051--
UDP-D-galactoseUDP-galactoseME6969386857410C00052--
CMPCMPME6968536131C00055--
H2O4S-ME696851-C00059--
ArginineArginineME6968726322C00062--
GlutamineGlutamineME6968665961C00064--
SerineSerineME6968465951C00065--
MethionineMethionineME6968486137C00073--
TryptophanTryptophanME6968656305C00078--
PhenylalaninePhenylalanineME6968356140C00079--
TyrosineTyrosineME6968396057C00082--
SucroseSucroseME6968745988C00089--
Glucose 6-phosphateGlucose 6-phosphateME6968705958C00092--
Sulfite-ME696900-C00094--
UMPUMPME6969016030C00105--
Anthranilic acid2-Aminobenzoic acidME696849227C00108--
CholineCholineME696804305C00114--
GlycerolGlycerolME696956753C00116--
Ribose 5-phosphateRibose 5-phosphateME696914439167C00117--
Glyceraldehyde 3-phosphateGlyceraldehyde 3-phosphateME696790439168C00118--
BiotinBiotinME696913171548C00120--
Glutathione, oxidizedOxidized glutathioneME696881-C00127--
CMP-N-acetylneuraminic acidCMP-N-acetylneuraminic acidME696920-C00128--
IMPIMPME6969518582C00130--
PutrescinePutrescineME6968281045C00134--
HistidineHistidineME6968296274C00135--
GMPGMPME6968986804C00144--
ProlineProlineME696845145742C00148--
AsparagineAsparagineME6968776267C00152--
NiacinamideNiacinamideME696824936C00153--
ThymineThymineME6968891135C00178--
AgmatineAgmatineME696818199C00179--
Benzoic acidBenzoic acidME696961243C00180--
ValineValineME6967976287C00183--
ThreonineThreonineME6968696288C00188--
UDP-N-acetyl-D-galactosamineUDP-N-acetylgalactosamineME6968626419712C00203--
AdenosineAdenosineME69698260961C00212--
SarcosineSarcosineME6969571088C00213--
Arachidonic AcidArachidonic acidME696958444899C00219--
GlucoseGlucoseME6967775793C00221--
Succinic acid semialdehydeSuccinic acid semialdehydeME6968841112C00232--
KetoleucineKetoleucineME69692270C00233--
GuanineGuanineME696988764C00242--
TaurineTaurineME6968121123C00245--
Butyric acidButyric acidME69694820975673C00246--
Pyridoxal (Vitamin B6)PyridoxalME696931-C00250--
Glyceric acidGlyceric acidME696942439194C00258--
HypoxanthineHypoxanthineME696932790C00262--
HomoserineHomoserineME69688512647C00263--
N-Acetylneuraminic AcidN-Acetylneuraminic acidME696930444885C00270--
InosineInosineME6969186021C00294--
Quinic acidQuinic acidME6969786508C00296--
CreatineCreatineME696883586C00300--
ADP-riboseADP-riboseME696940192C00301--
CDPcholineCDP-cholineME696871-C00307--
CarnitineCarnitineME696858288C00318--
CitrullineCitrullineME6969039750C00327--
O-PhosphorylethanolaminePhosphoethanolamineME6969371015C00346--
Uric acidUric acidME6969541175C00366--
ThiamineThiamineME6968201130C00378--
XylitolXylitolME6968326912C00379--
CytosineCytosineME696786597C00380--
CarnosineCarnosineME696902439224C00386--
HistamineHistamineME696847774C00388--
IsoleucineIsoleucineME6968556306C00407--
progesteroneProgesteroneME6969665994C00410--
Mevalonic acidMevalonic acidME696875439230C00418--
N-CarbamoylputrescineN-CarbamoylputrescineME696854502C00436--
N2-Acetyl-L-ornithineN-AcetylornithineME696960439232C00437--
Formimino-L-glutamic acidFormiminoglutamic acidME696838-C00439--
Aspartic acid b-semialdehydeAspartate-semialdehydeME696987-C00441--
RibitolRibitolME6968926912C00474--
CytidineCytidineME6968766175C00475--
TyramineTyramineME6968565610C00483--
CysteineCysteineME696813594C00491--
AllantoateAllantoic acidME696873203C00499--
ErythritolErythritolME696814222285C00503--
HypotaurineHypotaurineME696791107812C00519--
Pantoic acid(R)-Pantoic acidME696939439251C00522--
ArabitolArabitolME696878827C00532--
PyridoxaminePyridoxamineME6969491052C00534--
TestosteroneTestosteroneME6969636013C00535--
4-Aminobutyraldehyde4-AminobutyraldehydeME696941118C00555--
CDP-ethanolamineCDP-EthanolamineME696936123727C00570--
Betaine aldehydeBetaine aldehydeME696806249C00576--
Guanidineacetic acidGuanidoacetic acidME696967-C00581--
PhosphocholineCholine phosphateME696792135437C00588--
PhosphorylcholineCholine phosphateME696965135437C00588--
N1-AcetylspermidineN1-AcetylspermidineME696843496C00612--
N-Acetyl-L-glutamic acidN-Acetyl-mannosamineME696975-C00624--
Glycerophosphocholinesn-Glycero-3-phosphocholineME696816657272C00670--
Cholic acidCholic acidME696977221493C00695--
BetaineBetaineME696834247C00719--
SpermineSpermineME6968271103C00750--
Retinoic acidRetinoic acidME696947444795C00777--
SerotoninSerotoninME6969465202C00780--
Urocanic acidUrocanic acidME696815736715C00785--
Coumaric acidcis-p-Coumaric acidME696915-C00811--
SphinganineSphinganineME69695391486C00836--
Pyridoxate4-Pyridoxic acidME6968686723C00847--
HistidinolL-HistidinolME696895165271C00860--
Pantothenic AcidPantothenic acidME696905988C00864--
Cyclic CMPcyclic CMPME696971-C00941--
TryptopholTryptophanolME69692310685C00955--
Aminoadipic acidAminoadipic acidME696817469C00956--
DL-2-Aminoadipic acidalpha-Aminoadipic acidME696833469C00956--
N-AcetylserotoninN-AcetylserotoninME696825903C00978--
Acetyl-L-serineN-AcetylserineME69679965249C00979--
TrigonellineTrigonellineME6967855570C01004--
Phospho-L-serineDL-O-PhosphoserineME696935-C01005--
4-Guanidinobutanoic acid4-Guanidinobutanoic acidME696807500C01035--
N-acetylaspartateN-Acetylaspartic acidME69680165065C01042--
Hydroxy butyric acidHydroxybutyric acidME696837-C01089--
Methyl-L-histidineN-MethylhistidineME696852-C01152--
Glutamic acid g-semialdehydeD-Glutamic acidME696972-C01165--
Hydroxylysine5-HydroxylysineME696955-C01211--
Glycerylphosphorylethanolaminesn-Glycero-3-phosphoethanolamineME69682622833510C01233--
Hydrogen selenide-ME696857-C01528--
OrnithineOrnithineME6967826262C01602--
CadaverineCadaverineME696788273C01672--
Kynurenic acidKynurenic acidME6969173845C01717--
PsychosinePsychosineME6968219547206C01747--
Gamma-Butyrolactonegamma-ButyrolactoneME6968947302C01770--
Biotin amideBiotin amideME69686083831C01893--
DethiobiotinDethiobiotinME696911445027C01909--
Glycocholic AcidGlycocholic acidME69698010140C01921--
HistidinalHistidinalME696968775C01929--
AcetylcholineAcetylcholineME696810187C01996--
DeoxycytosineDeoxycytosineME696906161280C02026--
Pyrrolidone-5-carboxylic acidPyroglutamic acidME696803499C02237--
CystathionineCystathionineME696944439258C02291--
SelenocysteineSelenocysteineME69691625076C02432--
AcetylcarnitineCAR 2:0ME6968021C02571--
Lauric acidLauric acidME6967793893C02679--
N-Acetyl-DL-methionineN-AcetylmethionineME696933448580C02712--
N-AcetylputrescineN-AcetylputrescineME696919122356C02714--
Ne-Methyl-L-lysineN(6)-MethyllysineME696773164795C02728--
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME69679310787C02814--
Imidazoleacetic acidImidazoleacetic acidME69683096215C02835--
OctanoylcarnitineCAR 8:0ME696912123701C02838--
Butyryl-L-carnitineCAR 4:0ME696774213144C02862--
Isobutyryl-L-carnitineCAR 3:0;2MeME696904-C02862--
Trigonellinamide1-Methyl nicotinamideME696772-C02918--
Palmitoyl-L-carnitineCAR 16:0ME69677511953816C02990--
Propionyl-L-carnitineCAR 3:0ME696809188824C03017--
4-Guanidinobutanamide4-GuanidinobutanamideME696861123C03078--
Hydroxy-L-glutamic acid4-Hydroxy-L-glutamic acidME696831-C03079--
3-Methyl-2-oxovaleric acid3-Methyl-2-oxovaleric acidME69695047C03465--
Aminoethylphosphonic acidCiliatineME696822-C03557--
ADMADimethylarginineME696886123831C03626--
DopamineDopamineME696983681C03758--
1-LinoleoylglycerophosphocholineLPC 18:2ME696864-C04100--
PC(16:0/0:0)LPC 16:0/0:0ME696867460602C04102--
3-Hydroxy-L-prolinecis-3-HydroxyprolineME69688811137200C04397--
MethylhistamineMethylhistamineME696781-C05127--
CholecalciferolVitamin D3ME69697410883523C05443--
ErgothioneineErgothioneineME6967893032311C05570--
Homovanillic acidHomovanillic acidME6967951738C05582--
Glucosamine 1-phosphateGlucosamine 1-phosphateME696910-C06156--
Caprylic acidCaprylic acidME696879379C06423--
DiethanolamineDiethanolamineME6969458113C06772--
MetforminMetforminME6967714091C07151--
24,25-hydroxyvitamin D324,25-Dihydroxyvitamin D3ME696927-C07712--
Isovaleric acidIsovaleric acidME69689010430C08262--
Skatole3-MethylindoleME6969706736C08313--
2-Pyrrolidinone2-PyrrolidinoneME69681912025C11118--
Arachidonoyl EthanolamideArachidonoyl-EAME6969265281969C11695--
delta-Tocopheroldelta-TocopherolME69694392094C14151--
N-MethylureaN-MethylureaME69698111719C16363--
N,N'-DimethylureaN,N-DimethylureaME6969217293C16364--
L-Homocysteic acidHomocysteic acidME696780-C16511--
2-MethylbutyroylcarnitineCAR 4:0;2MeME6968636426901---
4-Hydroxypyridine4-PyridoneME696800----
7-ketocholesterol7-Oxo-cholesterolME69690991474---
AminopropanolAminopropanolME696952----
C-2 CeramideCer 18:1;O2/2:0ME6969595497136---
Cer(d18:0/13:0)Cer 18:0;O2/13:0ME69696952931113---
Cer(d18:0/16:0)Cer 18:0;O2/16:0ME6969345283572---
Cer(d18:0/17:0)Cer 18:0;O2/17:0ME69688752931125---
Cysteineglutathione disulfideS-Glutathionyl-cysteineME6968823080690---
DG(17:1(9Z)/17:1(9Z)/0:0)DG 17:1(9Z)/17:1(9Z)/0:0ME696850----
DG(17:2(9Z,12Z)/18:0/0:0)DG 17:2(9Z,12Z)/18:0/0:0*ME696928----
Distearyl phosphatidyl ethanolaminePE 18:0/18:0ME696907447078---
DocosanamideDocosanamideME69697676468---
DodecanoylcarnitineCAR 12:0ME69689310427569---
Elaidic carnitineCAR 18:1(9E)ME69696253477837---
HexanoylcarnitineCAR 6:0ME6969866426853---
KynuramineKynuramineME6967849692---
Linoleyl carnitineCAR 18:2ME69689151000598---
LysoPE-ME696924----
MalonylcarnitineCAR DC3:0ME69698471464475---
MethylcytidineMethylcytidineME696908----
MethylglutarylcarnitineCAR DC5:0;3MeME696979----
Na-Acetyl-L-glutamineN-AcetylglutamineME69679425561---
N-AcetylcadaverineN-AcetylcadaverineME696778189087---
N-Acetyl-L-alanineN-AcetylalanineME69692588064---
N-AcryloylglycineN-AcryloylglycineME696844100321---
N-PalmitoylsphingosineCer 18:1;O2/16:0ME6969645283564---
PC(10:0/11:0)[U]PC 10:0/11:0ME696840----
PC(10:0/13:0)[U]PC 10:0/13:0ME696783----
PC(16:0/5:1(4E))PC 16:0/5:1(4E)*ME696929----
PC(18:1(9Z)/0:0)[U] / PC(18:1(9Z)/0:0)[rac]LPC 18:1ME696897----
PC(20:4(5Z,8Z,11Z,14Z)/0:0)PC 20:4(5Z,8Z,11Z,14Z)/0:0*ME696811----
PC(24:0/0:0)LPC 24:0/0:0ME696808----
PS(19:0/0:0)LPS 19:0/0:0ME696787----
PS(22:1(11Z)/0:0)PS 22:1(11Z)/0:0ME696823----
Selenium Sulfide-ME696985----
StearoylcarnitineCAR 18:0ME69679652922056---


Analysis: ESI negative ion mode

SelectMetabolite Name RefMet Name/Standardized Name* WorkBench
Metabolite_ID		 PubChem
Compound_ID		 Kegg Id Retention
time/index		 m/z ratio
ADPADPME6970746022C00008--
AMPAMPME6970336083C00020--
PyruvatePyruvic acidME6970681060C00022--
GlutamateGlutamic acidME696999-C00025--
Oxoglutaric acid2-Oxoglutaric acidME69706351C00026--
OxaloacetateOxaloacetic acidME697105970C00036--
AlanineAlanineME6970105950C00041--
LysineLysineME6970115962C00047--
AspartateAspartic acidME6970015960C00049--
GlutathioneGlutathioneME697008124886C00051--
CMPCMPME6970146131C00055--
ArginineArginineME6970236322C00062--
GlutamineGlutamineME6970185961C00064--
SerineSerineME6970125951C00065--
Ascorbic acidVitamin CME69707254670067C00072--
MethionineMethionineME6970136137C00073--
TryptophanTryptophanME6970176305C00078--
PhenylalaninePhenylalanineME6970076140C00079--
TyrosineTyrosineME6970096057C00082--
SucroseSucroseME6970315988C00089--
Glucose 6-phosphateGlucose 6-phosphateME6970205958C00092--
UMPUMPME6970346030C00105--
UracilUracilME6970901174C00106--
3-methyl pyruvic acid3-Methyl pyruvic acidME69711058C00109--
GlycerolGlycerolME697047753C00116--
Ribose 5-phosphateRibose 5-phosphateME697037439167C00117--
Glyceraldehyde 3-phosphateGlyceraldehyde 3-phosphateME696994439168C00118--
RiboseRiboseME6970875779C00121--
FumarateFumaric acidME697060444972C00122--
Glutathione, oxidizedOxidized glutathioneME697024-C00127--
IMPIMPME6970458582C00130--
HistidineHistidineME6970056274C00135--
N-Acetyl-D-glucosamineN-Acetyl-D-glucosamineME697101439174C00140--
ketoisovaleric acidKetoisovaleric acidME69709649C00141--
AdenineAdenineME697111190C00147--
ProlineProlineME697028145742C00148--
AsparagineAsparagineME6970226267C00152--
Citric acidCitric acidME697055311C00158--
Glycolic acidGlycolic acidME697079757C00160--
Hydroxypyruvic acidHydroxypyruvic acidME697112964C00168--
ThymineThymineME6970301135C00178--
ValineValineME6969976287C00183--
ThreonineThreonineME6970196288C00188--
Glucuronic acidGlucuronic acidME69705694715C00191--
D-Glycerate 3-phosphate3-Phosphoglyceric acidME697092439183C00197--
Oxalic acidOxalic acidME697075971C00209--
AdenosineAdenosineME69705260961C00212--
SarcosineSarcosineME6970481088C00213--
ThymidineThymidineME6970585789C00214--
Arachidonic AcidArachidonic acidME697049444899C00219--
GlucoseGlucoseME6969895793C00221--
Succinic acid semialdehydeSuccinic acid semialdehydeME6970261112C00232--
KetoleucineKetoleucineME69703970C00233--
TaurineTaurineME6970031123C00245--
Butyric acidButyric acidME69704420975673C00246--
Pyridoxal (Vitamin B6)PyridoxalME697040-C00250--
Glyceric acidGlyceric acidME697043439194C00258--
HypoxanthineHypoxanthineME697041790C00262--
D-Erythrose 4-phosphateErythrose 4-phosphateME697066122357C00279--
InosineInosineME6970506021C00294--
UridineUridineME6970816029C00299--
CreatineCreatineME697025586C00300--
CitrullineCitrullineME6970359750C00327--
O-PhosphorylethanolaminePhosphoethanolamineME6970421015C00346--
Uric acidUric acidME6970461175C00366--
CytosineCytosineME696998597C00380--
XanthineXanthineME6970931188C00385--
GuanosineGuanosineME6970826802C00387--
MannitolMannitolME6970886251C00392--
IsoleucineIsoleucineME6970166306C00407--
Pipecolic acidPipecolic acidME697102849C00408--
Aconitic acidcis-Aconitic acidME697054643757C00417--
DihydrouracilDihydrouracilME697109649C00429--
Aminolevulinic AcidAminolevulinic acidME697083137C00430--
N-CarbamoylputrescineN-CarbamoylputrescineME697015502C00436--
Aspartic acid b-semialdehydeAspartate-semialdehydeME697053-C00441--
CytidineCytidineME6970216175C00475--
Glutaric acidGlutaric acidME697076743C00489--
CysteineCysteineME697004594C00491--
HypotaurineHypotaurineME696995107812C00519--
Guanidineacetic acidGuanidoacetic acidME697051-C00581--
CreatinineCreatinineME697067588C00791--
Gulonic acidGulonic acidME697080152304C00800--
Coumaric acidcis-p-Coumaric acidME697038-C00811--
HistidinolL-HistidinolME697032165271C00860--
Pantothenic AcidPantothenic acidME697036988C00864--
Tartaric acidTartaric acidME697069444305C00898--
2-Keto-glutaramic acid2-Keto-glutaramic acidME69709748C00940--
3-Indoleacetic AcidIndoleacetic acidME697089802C00954--
FucoseFucoseME69709419466C01019--
N-acetylaspartateN-Acetylaspartic acidME69700065065C01042--
Hydroxyisobutyric acidHydroxyisobutyric acidME697086-C01188--
Lactic acidLactic acidME697059107689C01432--
Maleamic acidMaleamateME697085-C01596--
OrnithineOrnithineME6969936262C01602--
ThreonateThreonic acidME6970705460407C01620--
TaurocyamineTaurocyamineME69709168340C01959--
ErythruloseErythruloseME697077162406C02045--
Aminobutyric acidAminobutyric acidME697100-C02261--
Lauric acidLauric acidME6969913893C02679--
Phosphonopyruvate-ME697108-C02798--
Hydroxyhydroquinone1,2,4-TrihydroxybenzeneME69699610787C02814--
Glycerol 2-phosphatesn-Glycero-2-phosphateME6970992526C02979--
Propionyl-L-carnitineCAR 3:0ME697002188824C03017--
Hydroxy-L-glutamic acid4-Hydroxy-L-glutamic acidME697006-C03079--
FormylmethionineN-FormylmethionineME6970786995182C03145--
Phosphatidyl glycerolsn-Glycero-3-phosphoglycerolME697071-C03274--
ADMADimethylarginineME697027123831C03626--
Malic acidMalic acidME697057222656C03668--
5-Aminoimidazole-4-carboxamide5-Aminoimidazole-4-carboxamideME6971069679C04051--
Pyrroline hydroxycarboxylic acidPyrroline hydroxycarboxylic acidME6970611059C04281--
3-Hydroxy-L-prolinecis-3-HydroxyprolineME69702911137200C04397--
Nicotinuric acidNicotinuric acidME69710368499C05380--
Sedoheptulose 7-phosphateSedoheptulose 7-phosphateME697107165007C05382--
Hydantoin-5-propionic acidHydantoin-5-propionic acidME697104782C05565--
Pyrrole-2-carboxylic acidPyrrole-2-carboxylic acidME69711312473C05942--
Myristic acidMyristic acidME69706211005C06424--
Proline betaineProline betaineME697095115244C10172--
Cinnamic acidtrans-Cinnamic acidME6970845372954C10438--
2-(a-D-Mannosyl)-3-phosphoglycerate-ME697065-C11516--
L-Homocysteic acidHomocysteic acidME696992-C16511--
Pentadecylic acidPentadecylic acidME69707313849C16537--
4-Hydroxypyridine4-PyridoneME697098----
Homocysteinesulfinic acidHomocysteinesulfinic acidME697064161712---
N-AcetylcadaverineN-AcetylcadaverineME696990189087---


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