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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
23-Dihydroxybenzoate-ME725095----
2-deoxy-D-glucose2-Deoxy-glucoseME725096----
2-hydroxy-2-methylbutyric_acid2-Hydroxy-2-methyl-butyric acidME725097----
2-hydroxybutyric_acid2-Hydroxybutyric acidME725098----
4-Hydroxybenzenesulfonic_acid4-Hydroxybenzenesulfonic acidME725099----
5-hydroxyindoleacetic_acid5-Hydroxyindoleacetic acidME725100----
5-O-Caffeoylquinic_acid_methyl_ester-ME725101----
7z10z13z-Hexadecatrienoic_acid-ME725102----
a-Ketoglutaric_acid2-Oxoglutaric acidME725103----
a-MCAalpha-Muricholic acidME725104----
ascorbic_acidVitamin CME725105----
Benzophenone-2-ME725106----
BiliverdinBiliverdinME725107----
B-Linoleic_acid-ME725108----
CACholic acidME725109----
CA-d4Cholic acidME725110----
CDCA-d4Chenodeoxycholic acidME725111----
cis-aconitic_acidcis-Aconitic acidME725112----
citric_acidCitric acidME725113----
DCADeoxycholic acidME725114----
DL-P-Hydroxyphenyl_lactic_acidHydroxyphenyllactic acidME725115----
Erucic_acidcis-Erucic acidME725116----
FA_19:2Nonadecadienoic acidME725117----
FA_20:0Arachidic acidME725118----
FA20:5Eicosapentaenoic acidME725119----
FFA18:0Stearic acidME725120----
FFA18:1Octadecenoic acidME725121----
FFA19:0Nonadecylic acidME725122----
FFA20:2Eicosadienoic acidME725123----
FFA20:3Eicosatrienoic acidME725124----
FFA20:4Eicosatetraenoic acidME725125----
FFA22:5Docosapentaenoic acidME725126----
FFA22:6Docosahexaenoic acidME725127----
GHDCAGlycohyodeoxycholic acidME725128----
gluconic_acidGluconic acidME725129----
Heneicosanoic_acidHeneicosylic acidME725130----
indo-3-lactic_acid-ME725131----
indoxyl_sulfateIndoxyl sulfateME725132----
lactic_acidLactic acidME725133----
linolenic_acidOctadecatrienoic acidME725134----
LPA14:0LPA 14:0ME725135----
LPA20:1LPA 20:1ME725136----
LPA20:4LPA 20:4ME725137----
LPE20:2LPE 20:2ME725138----
malic_acidMalic acidME725139----
myristic_acidMyristic acidME725140----
N-Acetylneuraminic_acidN-Acetylneuraminic acidME725141----
nicotinic_acidNicotinic acidME725142----
palmitic_acidPalmitic acidME725143----
palmitic_acid-d3Palmitic acidME725144----
pantothenic_acidPantothenic acidME725145----
Perfluorooctanesulfonic_acidPerfluorooctanesulfonic acidME725146----
phosphoric_acidPhosphoric acidME725147----
PI_(18:1-22:6)PI 18:1_22:6ME725148----
PI34:2PI 34:2ME725150----
PI_36:4PI 36:4ME725149----
pyruvatePyruvic acidME725151----
stearic_acid-d3Stearic acidME725152----
succinic_acidSuccinic acidME725153----
succinic_acid-d4Succinic acidME725154----
T-a-MCATauro-alpha-muricholic acidME725155----
TCATaurocholic acidME725156----
THDCATaurohyodeoxycholic acidME725157----
thyroxineThyroxineME725158----
URATEUric acidME725159----
UridineUridineME725160----


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
1-Aminocydohexanecarboxylic_acid-ME725237----
3-Amino-2-oxazolidinone-ME725265----
3-Aminobuturic_acid-ME725238----
3-hydroxy-anthranilic_acid3-Hydroxyanthranilic acidME725266----
3-hydroxy-kynurenineHydroxykynurenineME725167----
3-Methylquinoline-ME725267----
4-Hydroxybenzaldehyde4-HydroxybenzaldehydeME725268----
4-pyridoxic_acid4-Pyridoxic acidME725226----
5-Hydroxyindole5-HydroxyindoleME725227----
ACar10:0CAR 10:0ME725168----
ACar10:0-d3CAR 10:0ME725161----
ACar10:1CAR 10:1ME725169----
ACar10:2CAR 10:2ME725170----
ACar12:0CAR 12:0ME725171----
ACar12:1CAR 12:1ME725172----
ACar13:1CAR 13:1ME725173----
ACar14:0CAR 14:0ME725174----
ACar14:1CAR 14:1ME725175----
ACar14:2CAR 14:2ME725176----
ACar15:0CAR 15:0ME725177----
ACar16:0CAR 16:0ME725228----
ACar16:0-d3CAR 16:0ME725162----
ACar16:1CAR 16:1ME725178----
ACar16:2CAR 16:2ME725179----
ACar16:3CAR 16:3ME725180----
ACar16:4CAR(4)*ME725181----
ACar18:0CAR 18:0ME725229----
ACar18:1CAR 18:1ME725230----
ACar18:2CAR 18:2ME725182----
ACar18:3CAR 18:3ME725183----
ACar20:0CAR 20:0ME725231----
ACar20:1CAR 20:1ME725232----
ACar20:4CAR 20:4ME725184----
ACar5:0CAR 5:0ME725185----
ACar6:0CAR 6:0ME725186----
Acar9:1CAR 9:1ME725187----
acetylcholic-ME725255----
adenineAdenineME725269----
alanineAlanineME725239----
arginineArginineME725188----
asparagineAsparagineME725253----
aspartic_acidAspartic acidME725256----
betaineBetaineME725240----
B-Nicotyrine-ME725270----
carnitineCarnitineME725189----
carnitine2:0CAR 2:0ME725190----
carnitine3:0CAR 3:0ME725191----
carnitine4:0CAR 4:0ME725192----
carnitine6:1CAR 6:1ME725193----
carnitine8:0CAR 8:0ME725194----
carnitine8:1CAR 8:1ME725195----
cholineCholineME725241----
citrullineCitrullineME725242----
creatinineCreatinineME725243----
cytosineCytosineME725244----
DL-2-Aminooctanoic_acid2-Aminocaprylic acidME725257----
d-pantothenic_acidPantothenic acidME725196----
D-Pipecolinic_acidPipecolic acidME725258----
Erucamide13Z-DocosenamideME725197----
FA22:5Docosapentaenoic acidME725198----
glutamineGlutamineME725245----
glycineGlycineME725246----
hippuric_acidHippuric acidME725259----
histidineHistidineME725247----
hydroxyprolineHydroxyprolineME725260----
indoleIndoleME725271----
kynurenic_acidKynurenic acidME725272----
kynurenineKynurenineME725273----
L-citrulline-d4CitrullineME725163----
leucineLeucineME725254----
L-leucine-d10LeucineME725164----
LPC16:0LPC 16:0ME725200----
LPC18:2LPC 18:2ME725201----
LPC20:3LPC 20:3ME725202----
LPC_O-18:0LPC O-18:0ME725233----
LPC_O-18:1LPC O-18:1ME725199----
LPE16:0LPE 16:0ME725234----
LPE17:0LPE 17:0ME725235----
LPE18:0LPE 18:0ME725236----
L-phenylalanine-d5PhenylalanineME725165----
L-tryptophan-d5TryptophanME725166----
lysineLysineME725248----
melatoninMelatoninME725203----
methionineMethionineME725261----
ornithineOrnithineME725262----
PC31:0PC 31:0ME725207----
PC34:0PC 34:0ME725208----
PC34:3PC 34:3ME725209----
PC35:1PC 35:1ME725210----
PC36:3PC 36:3ME725211----
PC36:5PC 36:5ME725212----
PC38:1PC 38:1ME725213----
PC38:5PC 38:5ME725214----
PC38:7PC 38:7ME725215----
PC39:4PC 39:4ME725216----
PC40:6PC 40:6ME725217----
PC40:8PC 40:8ME725218----
PC_O-36:5PC O-36:5ME725204----
PC_O-36:6PC O-36:6ME725205----
PC_O-38:4PC O-38:4ME725206----
PE36:3PE 36:3ME725219----
PE36:4PE 36:4ME725220----
PE36:5PE 36:5ME725221----
PE38:4PE 38:4ME725222----
phenylalaninePhenylalanineME725263----
piperidinePiperidineME725274----
pro-LeuPro-LeuME725223----
prolineProlineME725249----
quinolinic_acidQuinolinic acidME725275----
serineSerineME725250----
serotonin_HCL-ME725276----
spermineSpermineME725224----
taurineTaurineME725277----
threonineThreonineME725251----
tryptophanTryptophanME725264----
tyrosineTyrosineME725225----
valineValineME725252----


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