Global metabolomics and targeted metabolites

The Metabolomics Platform provides an LC-MS/MS based platform to identify the relative abundance of a wide variety of metabolites within biological samples.

Metabolomics analysis provides a broad snapshot of the metabolic state of a sample for discovery of metabolic changes, identification of novel biomarkers, observing the response to a treatment, or following other biological conditions. Metabolomics in conjunction with network and pathway analysis gives a global perspective on metabolic networks and interactions, which can help in understanding complex biological systems and generate new hypotheses about metabolic pathways and their roles in health and disease.

Metabolomics measures the intensity of an ion that is identified by the mass to charge ratio (m/z), column retention, and/or fragmentation pattern of metabolites as they are separated by liquid chromatography. In contrast to the high precision of identifying one of the four nucleotides in genetic-based analyses, metabolomics has greater uncertainty from any number of interferences. This uncertainty can be partially mitigated by using a reference panel of known chemical standards during mass spectroscopy peak assignment in a so-called “targeted” analysis. Our targeted analysis was developed from >600 chemical standards (from IROA technologies) using their fragmentation patterns and retention times for more accurate peak annotation. The “untargeted” analysis expands the number of observed metabolites beyond the targeted standards by assigning each peak a likely identity by matching it to the KEGG mass library. This untargeted approach increases the breadth of the analysis but brings along increased uncertainty that can come from things like chemical isomers, adducts, and other interferences.

To improve the quality of peak identification, the many different compounds in a sample are separated by the LC-MS/MS on our platform as four combinations: two chromatographic runs where either positive or negative ions are measured. The two different liquid chromatography utilize Hypercarb (HC) vs. C18 Reverse Phase (RP) chromatography that differentially retain metabolites based on their chemical properties.

The full 4 mode analysis offers the most comprehensive “targeted + untargeted metabolomic” analysis, capturing ~2700 individual metabolic features identified by their mass to charge ratio (m/z). A more cost-effective approach is the 2-mode analysis, which only performs analysis of samples in HC negative and RP positive modes. This still captures approximately 90% of the metabolites detected in the 4-mode analysis.

Regardless of the number of modes analyzed, the mass spectroscopy data can be analyzed as “targeted only” or “targeted + untargeted” reports. Our Basic analysis of metabolomics data includes Principal Component Analysis (PCA) and Partial Least Square Data Analysis (PLSDA) plots, heatmaps and a list of the 50 most significantly differentially expressed metabolites in 1x1 comparison of 2 study cohorts (pre-selected by user). Optional advanced data analysis provides volcano plots, pathway enrichment and KEGG network optimization data for a pre-selected 1x1 comparison of the study cohorts. Network optimization provides a refined map of ~60 of the most changing metabolites in the context of their chemical reactions and pathways by representing metabolites as nodes and their biochemical interactions as edges.

For pathway analysis, metabolites and their changes (up- or downregulation) are mapped onto known biochemical pathways to understand their response to experimental or clinical study condition and interventions. Integrating RNAseq data into the metabolomics network analysis using our IntOmix platform allows for additional metabolic network optimization.

Things to consider before ordering metabolomic studies

Metabolomic analyses do not provide absolute concentrations of metabolites. Metabolites are quantified in accordance to their relative abundance in the sample and in relation to a comparison group. Our platform is not set up to elucidate structural information or screen for novel chemical compounds. Given the high number of metabolites that are measured based on their m/z and column retention time, there is a probability of similarities of m/z and co-elution of various metabolites that lead to incorrect assignment. This may lead to false positive and/or negative discovery due to redundant or missing metabolite assignment. Therefore, validation of findings with a targeted method is recommended. For measurement of absolute concentrations of specific metabolites of interest, a targeted metabolite mass spectrometry assay is recommended instead of a metabolomics study.

A list of metabolites that can be identified by our metabolomics platform through either Hypercarb (HC) and/or Reverse Phase (RP) separation in positive and/or negative mode can be found below.

Targeted metabolites

View or download this table in Google Sheets

Compound	RP_Pos	RP_Neg	HC_Neg	HC_Pos
INDOLE-3-ACETAMIDE	Yes	Yes	Yes	Yes
FERULATE	Yes	Yes	No	No
INDOLE-3-ETHANOL	Yes	Yes	No	Yes
TRYPTAMINE	Yes	No	No	Yes
SEROTONIN	Yes	Yes	No	No
KYNURENINE	Yes	Yes	No	Yes
INOSINE	Yes	Yes	Yes	Yes
XANTHOSINE	Yes	Yes	Yes	No
ADENOSINE 2',3'-CYCLIC PHOSPHATE	Yes	Yes	Yes	Yes
CYCLIC AMP	Yes	Yes	No	No
CYCLIC GMP	Yes	Yes	No	No
N6-(DELTA2-ISOPENTENYL)-ADENINE	Yes	Yes	No	Yes
5'-DEOXYADENOSINE	Yes	Yes	Yes	No
DEOXYADENOSINE	Yes	Yes	Yes	No
DEOXYGUANOSINE	Yes	Yes	Yes	Yes
ADENOSINE	Yes	Yes	Yes	Yes
GUANOSINE	Yes	Yes	Yes	Yes
SALSOLINOL	Yes	Yes	Yes	Yes
3-METHOXYTYROSINE	Yes	Yes	No	No
NICOTINE	Yes	No	No	Yes
PORPHOBILINOGEN	Yes	Yes	Yes	Yes
THYMIDINE	Yes	Yes	Yes	Yes
DEOXYADENOSINE MONOPHOSPHATE	Yes	Yes	No	No
ADENOSINE-MONOPHOSPHATE	Yes	Yes	Yes	Yes
DEOXYGUANOSINE-MONOPHOSPHATE	Yes	Yes	Yes	Yes
THYMIDINE-MONOPHOSPHATE	Yes	Yes	Yes	Yes
ADENOSINE 3',5'-DIPHOSPHATE	Yes	Yes	No	No
BIOTIN	Yes	Yes	Yes	Yes
GLUTATHIONE REDUCED	Yes	Yes	No	No
DETHIOBIOTIN	Yes	Yes	Yes	Yes
DECANOATE	Yes	Yes	No	Yes
10-HYDROXYDECANOATE	Yes	Yes	Yes	Yes
SPERMINE	Yes	No	No	Yes
2-QUINOLINECARBOXYLATE	Yes	Yes	No	No
4-QUINOLINECARBOXYLATE	Yes	Yes	No	Yes
KYNURENATE	Yes	Yes	No	No
XANTHURENATE	Yes	Yes	No	No
INDOLEACETALDEHYDE	Yes	Yes	No	No
INDOLE-3-ACETATE	Yes	Yes	No	No
5-HYDROXYINDOLEACETATE	Yes	Yes	No	No
TRYPTOPHAN	Yes	Yes	Yes	No
5-HYDROXYTRYPTOPHAN	Yes	Yes	No	No
L-TRYPTOPHANAMIDE	Yes	Yes	No	Yes
N-ACETYLPHENYLALANINE	Yes	Yes	Yes	Yes
N-METHYLTRYPTAMINE	Yes	Yes	No	Yes
METHYLTHIOADENOSINE	Yes	Yes	No	No
1-METHYLADENOSINE	Yes	Yes	Yes	Yes
OPHTHALMATE	Yes	Yes	Yes	Yes
CDP-ETHANOLAMINE	Yes	Yes	Yes	Yes
1-HYDROXY-2-NAPHTHOATE	Yes	Yes	No	No
INDOLE-3-PYRUVATE	Yes	Yes	No	No
LUMICHROME	Yes	Yes	No	No
ETHYL 3-INDOLEACETATE	Yes	Yes	No	Yes
N-ACETYLSEROTONIN	Yes	Yes	No	No
THIAMINE MONOPHOSPHATE	Yes	Yes	Yes	Yes
THIAMINE PYROPHOSPHATE	Yes	Yes	Yes	Yes
GLUTARYLCARNITINE	Yes	Yes	Yes	Yes
DISACCHARIDES	Yes	Yes	No	No
LAURATE	Yes	Yes	No	No
OMEGA-HYDROXYDODECANOATE	Yes	Yes	Yes	Yes
N-ACETYLTRYPTOPHAN	Yes	Yes	No	No
MELATONIN	Yes	Yes	No	No
METHYL JASMONATE	Yes	No	No	Yes
INDOXYL-GLUCOSIDE	Yes	Yes	No	No
S-ADENOSYLHOMOCYSTEINE	Yes	Yes	Yes	Yes
MYRISTATE	Yes	Yes	No	No
THYROXINE	Yes	Yes	No	No
3,3',5-TRIIODO-L-THYRONINE (T3)	Yes	Yes	No	No
3,5-DIIODO-L-THYRONINE	Yes	Yes	No	No
S-ADENOSYLMETHIONINE	Yes	Yes	No	No
ADENOSINE DIPHOSPHATE RIBOSE	Yes	No	No	No
UDP-HEXOES(GLC&GALA)	Yes	Yes	Yes	No
THYROTROPIN RELEASING HORMONE	Yes	Yes	Yes	Yes
ADP-GLUCOSE	Yes	Yes	No	No
PALMITOLEATE	Yes	Yes	No	No
PALMITATE	Yes	Yes	No	No
HEXADECANOL	Yes	No	No	No
RIBOFLAVIN	Yes	Yes	No	No
UDP-N-ACETYLHEXOESAMINE(GLC&GALA)	Yes	Yes	Yes	No
HEPTADECANOATE	Yes	Yes	No	No
GLYCEROL-MYRISTATE	Yes	Yes	No	No
ROSMARINATE	Yes	Yes	No	No
ESTRADIOL-17ALPHA	Yes	Yes	No	No
4-HYDROXYESTRADIOL	Yes	No	No	No
GAMMA-LINOLENATE	Yes	Yes	No	No
RAFFINOSE	Yes	Yes	Yes	Yes
OLEATE	Yes	No	No	No
STEARATE	Yes	Yes	No	No
SPHINGANINE	Yes	Yes	No	No
FOLATE	Yes	Yes	No	No
DIHYDROFOLATE	Yes	Yes	No	No
4-METHOXYESTRADIOL	Yes	No	No	No
DEHYDROEPIANDROSTERONE SULFATE (DHEAS)	Yes	Yes	No	No
LAUROYLCARNITINE	Yes	Yes	Yes	Yes
RETINOATE	Yes	Yes	No	No
RETINOL	Yes	No	No	No
EICOSAPENTAENOATE	Yes	Yes	No	No
ARACHIDATE	Yes	Yes	No	No
NICOTINAMIDE HYPOXANTHINE DINUCLEOTIDE	Yes	Yes	Yes	Yes
BETA-NICOTINAMIDE ADENINE DINUCLEOTIDE	Yes	Yes	No	No
CORTISONE	Yes	No	Yes	Yes
CORTICOSTERONE	Yes	Yes	No	No
CORTISOL	Yes	Yes	Yes	Yes
PREGNENOLONE SULFATE	Yes	Yes	No	No
3-ALPHA,11-BETA,17,21-TETRAHYDROXY- 5-BETA-PREGNAN-20-ONE	Yes	Yes	Yes	Yes
OLEOYL-GLYCEROL	Yes	Yes	No	No
DOCOSAHEXAENOATE	Yes	No	No	No
ERUCATE	Yes	Yes	No	No
DEOXYCORTICOSTERONE ACETATE	Yes	No	No	No
CORTISOL 21-ACETATE	Yes	Yes	No	Yes
PALMITOYLCARNITINE	Yes	Yes	No	No
BIS(2-ETHYLHEXYL)PHTHALATE	Yes	Yes	No	No
LITHOCHOLATE	Yes	Yes	No	Yes
CHENODEOXYCHOLATE	Yes	Yes	No	No
DEOXYCHOLATE	Yes	Yes	Yes	No
URSODEOXYCHOLATE	Yes	Yes	No	No
CHOLATE	Yes	Yes	No	Yes
STACHYOSE	Yes	Yes	Yes	Yes
NERVONATE	Yes	Yes	No	No
GLYCOCHENODEOXYCHOLATE	Yes	Yes	No	Yes
GLYCOCHOLATE	Yes	Yes	No	Yes
LITHOCHOLYLTAURINE	Yes	Yes	No	No
TAUROCHOLATE	Yes	Yes	No	No
FAD	Yes	Yes	No	No
DESMOSTEROL	Yes	No	No	No
7-DEHYDROCHOLESTEROL	Yes	No	No	No
25-HYDROXYCHOLESTEROL	Yes	No	No	No
VITAMIN D2	Yes	No	No	No
DIDECANOYL-GLYCEROPHOSPHOCHOLINE	Yes	Yes	No	No
ALPHA-TOCOPHEROL	Yes	No	No	No
GLYCINE	Yes	Yes	No	No
PHOSPHONOACETATE	Yes	Yes	Yes	Yes
METHYLGUANIDINE	Yes	No	No	No
HYPOTAURINE	Yes	Yes	No	Yes
CYSTEAMINE	Yes	No	No	No
LANOSTEROL	Yes	No	No	No
PHYLLOQUINONE	Yes	No	No	No
BILIVERDIN	Yes	No	No	No
PROTOPORPHYRIN	Yes	Yes	No	No
DIPALMITOYLGLYCEROL	Yes	No	No	No
DIPALMITOYL-PHOSPHOETHANOLAMINE	Yes	Yes	No	No
1,3-DIAMINOPROPANE	Yes	No	No	No
MALONATE	Yes	Yes	Yes	No
N-FORMYLGLYCINE	Yes	Yes	Yes	No
PHOSPHOENOLPYRUVATE	Yes	Yes	Yes	No
GLYCERALDEHYDE	Yes	Yes	No	No
L-ALANINE	Yes	Yes	Yes	Yes
CYSTEINE	Yes	Yes	Yes	Yes
3-SULFINOALANINE	Yes	Yes	Yes	Yes
CYSTEATE	Yes	Yes	Yes	Yes
2-PHOSPHOGLYCERATE	Yes	Yes	Yes	No
3-PHOSPHOGLYCERATE	Yes	Yes	Yes	No
2,3-DIAMINOPROPIONATE	Yes	Yes	Yes	Yes
O-PHOSPHOSERINE	Yes	Yes	Yes	Yes
2-METHOXYETHANOL	Yes	No	No	No
TRIMETHYLAMINE	Yes	No	No	No
SPHINGOMYELIN	Yes	No	No	No
PHOSPHOCREATINE	Yes	Yes	No	Yes
ERYTHRITOL	Yes	Yes	No	Yes
THREITOL	Yes	Yes	No	Yes
1,4-DIAMINOBUTANE (PUTRESCINE)	Yes	No	No	Yes
URACIL	Yes	Yes	No	No
CYTOSINE	Yes	Yes	No	No
DIHYDROURACIL	Yes	No	No	Yes
DIACETYL	Yes	No	Yes	No
ACETOACETATE	Yes	Yes	Yes	No
ACETOACETATE (1)	Yes	Yes	No	No
SUCCINATE	Yes	Yes	Yes	No
METHYLMALONATE	Yes	Yes	Yes	No
MALATE	Yes	Yes	Yes	No
CREATININE	Yes	Yes	Yes	Yes
1-AMINOCYCLOPROPANECARBOXYLATE	Yes	Yes	No	No
N-ACETYLGLYCINE	Yes	Yes	Yes	No
ASPARTATE	Yes	Yes	No	No
HOMOCYSTEINE THIOLACTONE	Yes	Yes	No	Yes
ASPARAGINE	Yes	Yes	Yes	Yes
UREIDOPROPIONATE	Yes	Yes	Yes	No
ALPHA-HYDROXYISOBUTYRATE	Yes	No	No	No
3-HYDROXYBUTANOATE	Yes	Yes	Yes	No
2-HYDROXYBUTYRATE	Yes	Yes	Yes	No
CREATINE	Yes	Yes	Yes	Yes
N-METYL-ALANINE	Yes	Yes	Yes	Yes
GAMMA-AMINOBUTYRATE	Yes	Yes	Yes	Yes
AMINOISOBUTANOATE	Yes	Yes	Yes	Yes
HOMOCYSTEINE	Yes	Yes	Yes	Yes
CYS-GLY	Yes	Yes	Yes	No
PENTANOATE	Yes	Yes	No	No
2-HYDROXY-4-(METHYLTHIO)BUTANOATE	Yes	Yes	Yes	No
PENTOSE	Yes	Yes	Yes	Yes
4-GUANIDINOBUTANOATE	Yes	Yes	Yes	Yes
BETAINE	Yes	Yes	Yes	Yes
5-AMINOPENTANOATE	Yes	Yes	Yes	Yes
METHYL 4-AMINOBUTYRATE	Yes	Yes	Yes	Yes
METHIONINE	Yes	Yes	Yes	Yes
2,5-DIHYDROXYBENZOIC ACID	Yes	Yes	No	No
D-RIBOSE 5-PHOSPHATE	Yes	Yes	Yes	Yes
L-ORNITHINE	Yes	Yes	Yes	No
METHIONINE SULFOXIMINE	Yes	Yes	Yes	Yes
SUGAR ALCOHOL (RIBITOL, XYLITOL, ARABITOL)	Yes	Yes	Yes	Yes
AGMATINE SULFATE	Yes	Yes	No	Yes
OROTATE	Yes	Yes	Yes	No
URACIL 5-CARBOXYLATE	Yes	Yes	Yes	No
PURINE	Yes	Yes	Yes	Yes
HYPOXANTHINE	Yes	Yes	Yes	Yes
URATE	Yes	Yes	No	No
ADENINE	Yes	Yes	Yes	No
GUANINE	Yes	Yes	No	No
2-HYDROXYPYRIDINE	Yes	No	No	Yes
PYRROLE-2-CARBOXYLATE	Yes	Yes	Yes	No
2,6-DIHYDROXYPYRIDINE	Yes	Yes	Yes	No
THYMINE	Yes	Yes	Yes	Yes
4-IMIDAZOLEACETATE	Yes	Yes	Yes	Yes
DIHYDROOROTATE	Yes	Yes	Yes	No
ITACONATE	Yes	Yes	Yes	No
OXOGLUTARATE	Yes	Yes	Yes	No
5-METHYLCYTOSINE	Yes	Yes	No	Yes
PYROGLUTAMATE	Yes	Yes	Yes	Yes
5-VALEROLACTONE	Yes	No	No	No
ETHYLMALONATE	Yes	Yes	Yes	No
GLUTARATE	Yes	Yes	Yes	No
CITRAMALATE	Yes	Yes	Yes	No
HISTAMINE	Yes	No	No	Yes
GUANIDINOSUCCINATE	Yes	Yes	Yes	Yes
PROLINE	Yes	Yes	Yes	Yes
TRANS-4-HYDROXY-L-PROLINE	Yes	Yes	Yes	Yes
5-AMINOLEVULINATE	Yes	Yes	Yes	Yes
N-ACETYLALANINE	Yes	Yes	Yes	Yes
CIS-4-HYDROXY-D-PROLINE	Yes	Yes	Yes	Yes
S-CARBOXYMETHYLCYSTEINE	Yes	Yes	Yes	Yes
MEVALOLACTONE	Yes	No	No	Yes
METHYLGLUTARATE	Yes	Yes	Yes	No
MONOMETHYLGLUTARATE	Yes	Yes	Yes	No
ADIPATE	Yes	Yes	Yes	No
3-HYDROXYMETHYLGLUTARATE	Yes	Yes	Yes	Yes
GLUCURONATE	Yes	Yes	Yes	Yes
HISTIDINOL	Yes	Yes	Yes	Yes
PIPECOLATE	Yes	Yes	Yes	Yes
4-ACETAMIDOBUTANOATE	Yes	Yes	Yes	Yes
N-FORMYL-L-METHIONINE	Yes	Yes	Yes	Yes
CYSTINE	Yes	Yes	Yes	Yes
HEXANOATE	Yes	No	No	No
MEVALONATE	Yes	Yes	Yes	Yes
2-DEOXY-D-GLUCOSE	Yes	Yes	Yes	No
RHAMNOSE&FUCOSE	Yes	Yes	Yes	No
MYOINOSITOL	Yes	No	No	No
GLUCONATE	Yes	Yes	Yes	Yes
ISOLEUCINE	Yes	Yes	Yes	Yes
LEUCINE	Yes	Yes	Yes	Yes
HEXOESAMINE(GLUCOSAMINE)	Yes	Yes	Yes	Yes
GLUCOSAMINATE	Yes	Yes	Yes	Yes
GLUCOSAMINE 6-SULFATE	Yes	Yes	Yes	Yes
N-ACETYLPUTRESCINE	Yes	No	No	Yes
LYSINE	Yes	Yes	Yes	Yes
5-HYDROXYLYSINE	Yes	Yes	Yes	Yes
ARGININE	Yes	Yes	Yes	Yes
GLUCOSAMINE 6-PHOSPHATE	Yes	Yes	Yes	Yes
NORSPERMIDINE	Yes	No	No	Yes
2,4-DIHYDROXYPTERIDINE	Yes	Yes	Yes	No
PTERIN	Yes	Yes	No	No
NICOTINATE	Yes	Yes	Yes	Yes
6-HYDROXYNICOTINATE	Yes	Yes	Yes	Yes
NICOTINAMIDE	Yes	No	No	Yes
UROCANATE	Yes	Yes	No	Yes
THIOPURINE S-METHYLETHER	Yes	Yes	Yes	Yes
PHENOL	Yes	Yes	No	Yes
TRANS-ACONITATE	Yes	Yes	Yes	No
DEHYDROASCORBATE	Yes	Yes	Yes	No
3-METHYLADENINE	Yes	Yes	No	Yes
2-AMINOPHENOL	Yes	No	No	No
ANILINE-2-SULFONATE	Yes	Yes	Yes	Yes
SORBATE	Yes	Yes	No	Yes
3-METHYLGLUTACONATE	Yes	Yes	Yes	No
ISOCITRATE	Yes	Yes	Yes	No
CITRATE	Yes	Yes	Yes	Yes
HISTIDINE	Yes	Yes	Yes	Yes
N-ACETYLPROLINE	Yes	Yes	Yes	Yes
N-ACETYLGLUTAMATE	Yes	Yes	Yes	Yes
6-CARBOXYHEXANOATE	Yes	Yes	Yes	No
QUINATE	Yes	Yes	Yes	Yes
N-ACETYLMETHIONINE	Yes	Yes	Yes	Yes
CYSTATHIONINE	Yes	Yes	Yes	Yes
METHYL GALACTOSIDE	Yes	Yes	Yes	Yes
D-SEDOHEPTULOSE	Yes	Yes	Yes	Yes
DEOXYCARNITINE	Yes	Yes	Yes	Yes
L-CARNITINE	Yes	Yes	Yes	Yes
SPERMIDINE	Yes	No	No	No
QUINOLINATE	Yes	Yes	No	No
BENZALDEHYDE	Yes	No	No	No
4-HYDROXYBENZALDEHYDE	Yes	Yes	Yes	No
BENZOATE	Yes	Yes	No	No
3-HYDROXYBENZALDEHYDE	Yes	Yes	No	No
4-HYDROXYBENZOATE	Yes	Yes	Yes	No
SALICYLATE	Yes	Yes	Yes	No
3,4-DIHYDROXYBENZOATE	Yes	Yes	No	No
2,3-DIHYDROXYBENZOATE	Yes	Yes	No	No
2,5-DIHYDROXYBENZOATE	Yes	Yes	No	No
TRIGONELLINE	Yes	Yes	Yes	Yes
4-AMINOBENZOATE	Yes	Yes	No	No
3-HYDROXYANTHRANILATE	Yes	Yes	No	No
AMINOHYDROXYBENZOATE	Yes	Yes	No	No
THEOBROMINE	Yes	Yes	No	Yes
3-HYDROXYBENZYL ALCOHOL	Yes	Yes	No	No
4-METHYLCATECHOL	Yes	Yes	No	No
BENZYLAMINE	Yes	No	No	Yes
CAFFEINE	Yes	No	No	No
PYRIDOXAL-PHOSPHATE	Yes	Yes	No	No
3,4-DIHYDROXYPHENYLGLYCOL	Yes	Yes	No	No
TYRAMINE	Yes	Yes	No	Yes
PHENYLETHANOLAMINE	Yes	No	No	Yes
DOPAMINE	Yes	Yes	No	No
P-OCTOPAMINE	Yes	Yes	No	No
PYRIDOXINE	Yes	Yes	Yes	Yes
N,N-DIMETHYL-1,4-PHENYLENEDIAMINE	Yes	No	No	No
PYRIDOXAMINE	Yes	Yes	Yes	Yes
O-SUCCINYL-HOMOSERINE	Yes	Yes	Yes	Yes
SUBERATE	Yes	Yes	Yes	Yes
N-ACETYLLEUCINE	Yes	Yes	Yes	Yes
LIPOAMIDE	Yes	No	No	Yes
N-ALPHA-ACETYLLYSINE	Yes	Yes	Yes	Yes
HOMOCYSTINE	Yes	Yes	Yes	Yes
2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOSYLAMINE	Yes	Yes	No	No
N,N-DIMETHYLARGININE	Yes	Yes	Yes	Yes
INDOXYL SULFATE	Yes	Yes	No	No
P-HYDROXYPHENYLACETATE	Yes	Yes	No	No
MANDELATE	Yes	Yes	Yes	No
RESORCINOL MONOACETATE	Yes	Yes	No	No
VANILLIN	Yes	Yes	No	No
2',4'-DIHYDROXYACETOPHENONE	Yes	Yes	No	No
3-HYDROXYPHENYLACETATE	Yes	Yes	No	No
3,4-DIHYDROXYPHENYLACETATE	Yes	Yes	No	No
3,4 DIHYDROXYMANDELATE	Yes	Yes	Yes	Yes
4-HYDROXY-L-PHENYLGLYCINE	Yes	Yes	Yes	Yes
4-PYRIDOXATE	Yes	Yes	Yes	Yes
3-NITRO-L-TYROSINE	Yes	Yes	Yes	Yes
3-(2-HYDROXYPHENYL)PROPANOATE	Yes	Yes	No	Yes
METHYL VANILLATE	Yes	Yes	No	No
HYDROXYPHENYLLACTIC ACID	Yes	Yes	Yes	No
HOMOVANILLATE	Yes	Yes	No	No
3-METHOXY-4-HYDROXYMANDELATE	Yes	Yes	No	No
PHENYLALANINE	Yes	Yes	Yes	Yes
TYROSINE	Yes	Yes	Yes	Yes
L-DOPA	Yes	Yes	No	No
DEOXYURIDINE	Yes	Yes	Yes	Yes
CYTIDINE 2',3'-CYCLIC PHOSPHATE	Yes	Yes	Yes	Yes
4-HYDROXY-3-METHOXYPHENYLGLYCOL	Yes	Yes	No	Yes
DEOXYCYTIDINE	Yes	Yes	Yes	Yes
CYTIDINE	Yes	Yes	Yes	Yes
DIHYDROBIOPTERIN	Yes	Yes	No	No
3-METHOXYTYRAMINE	Yes	Yes	No	No
NORMETANEPHRINE	Yes	Yes	No	Yes
EPINEPHRINE	Yes	Yes	Yes	Yes
DEOXYCYTIDINE MONOPHOSPHATE	Yes	Yes	Yes	Yes
DIETHYL 2-METHYL-3-OXOSUCCINATE	Yes	No	No	Yes
DEOXYCYTIDINE-DIPHOSPHATE	Yes	Yes	No	No
CYTIDINE DIPHOSPHATE	Yes	Yes	No	No
AICAR	Yes	Yes	No	No
AZELATE	Yes	Yes	Yes	No
O-ACETYLCARNITINE	Yes	Yes	Yes	Yes
PANTOTHENATE	Yes	Yes	Yes	Yes
NONANOATE	Yes	No	No	No
N,N,N-TRIMETHYLLYSINE	Yes	No	Yes	Yes
QUINOLINE	Yes	No	No	No
TRANS-CINNAMALDEHYDE	Yes	Yes	No	No
TRANS-CINNAMATE	Yes	Yes	No	Yes
4-COUMARATE	Yes	Yes	No	Yes
3-(4-HYDROXYPHENYL)PYRUVATE	Yes	Yes	No	No
3,5-DIIODO-L-TYROSINE	Yes	Yes	No	No
3-METHYL-2-OXINDOLE	Yes	Yes	No	Yes
HIPPURATE	Yes	Yes	Yes	No
THIOUREA	Yes	Yes	No	No
2-METHYLMALEATE	Yes	Yes	Yes	No
VALINE	Yes	Yes	Yes	Yes
NORVALINE	Yes	Yes	Yes	Yes
PHENYLPYRUVATE	Yes	Yes	Yes	Yes
L-THYRONINE	Yes	Yes	Yes	Yes
3,3',5'-TRIIODO-L-THYRONINE (REVERSE T3)	Yes	Yes	No	No
PHENYLACETATE	Yes	Yes	No	No
3,3'-DIIODOTHYRONINE (3,3'-T2)	Yes	Yes	No	No
3,5-DIIODOTHYRONINE (3,5-T2)	Yes	Yes	No	No
3-IODOTHYRONAMINE	Yes	Yes	No	No
TIRATRICOL	Yes	Yes	No	No
INOSINE-MONOPHOSPHATE	No	Yes	Yes	Yes
XANTHOSINE-MONOPHOSPHATE	No	Yes	Yes	No
ANSERINE	No	Yes	Yes	Yes
SEBACATE	No	Yes	Yes	Yes
INDOLE-3-METHYL ACETATE	No	Yes	No	Yes
NICOTINAMIDE MONONUCLEOTIDE	No	Yes	Yes	Yes
N-ACETYLNEURAMINATE	No	Yes	Yes	Yes
N1-ACETYLSPERMINE	No	Yes	Yes	Yes
CITICOLINE	No	Yes	Yes	Yes
DTDP-D-GLUCOSE	No	Yes	No	No
S-HEXYL-GLUTATHIONE	No	Yes	No	No
LINOLEATE	No	Yes	No	No
TETRAHYDROFOLATE	No	Yes	No	No
NADP	No	Yes	No	No
TRICOSANOATE	No	Yes	No	No
GLYOXYLATE	No	Yes	Yes	No
OXALATE	No	Yes	No	No
TAURINE	No	Yes	Yes	Yes
(2-AMINOETHYL)PHOSPHONATE	No	Yes	Yes	Yes
O-PHOSPHOETHANOLAMINE	No	Yes	Yes	Yes
PYRUVATE	No	Yes	Yes	No
HYDROXYPYRUVATE	No	Yes	No	No
PROPANOATE	No	Yes	No	No
LACTATE	No	Yes	Yes	No
GLYCERATE	No	Yes	Yes	No
GUANIDINOACETATE	No	Yes	Yes	Yes
SERINE	No	Yes	Yes	No
GLYCEROL 3-PHOSPHATE	No	Yes	Yes	Yes
ALLANTOIN	No	Yes	Yes	Yes
TARTRATE	No	Yes	Yes	No
BUTANOATE	No	Yes	No	No
THREONINE&HOMOSERINE	No	Yes	Yes	Yes
GLUTAMINE	No	Yes	Yes	Yes
PHOSPHORYLCHOLINE	No	Yes	Yes	Yes
XANTHINE	No	Yes	Yes	No
METHYL ACETOACETATE	No	Yes	No	No
N-ACETYLCYSTEINE	No	Yes	No	No
GLUTAMATE	No	Yes	Yes	Yes
N-ACETYLASPARAGINE	No	Yes	Yes	No
3-METHYL-2-OXOVALERATE	No	Yes	Yes	No
HEXOES (GLUCOSE)	No	Yes	Yes	No
CITRULLINE	No	Yes	Yes	Yes
6-PHOSPHOGLUCONATE	No	Yes	Yes	No
HEXOES PHOSPHATE (GALA1P, G6P, G1P, F6P, M6P)	No	Yes	No	No
D-FRUCTOSE 1,6-BISPHOSPHATE	No	Yes	No	No
D-FRUCTOSE 2,6-BISPHOSPHATE	No	Yes	No	No
MANNITOL & SORBITOL	No	Yes	No	No
PYROCATECHOL	No	Yes	No	No
ANILINE	No	Yes	No	No
OXOADIPATE	No	Yes	Yes	No
ASCORBATE	No	Yes	No	No
N-ACETYLASPARTATE	No	Yes	Yes	No
SHIKIMATE	No	Yes	Yes	No
1-METHYL-L-HISTIDINE	No	Yes	Yes	Yes
DIAMINOPIMELATE	No	Yes	Yes	Yes
HEPTANOATE	No	Yes	No	No
3-HYDROXYBENZOATE	No	Yes	Yes	No
SALICYLAMIDE	No	Yes	Yes	Yes
BENZYL ALCOHOL	No	Yes	No	No
3-DEHYDROSHIKIMATE	No	Yes	Yes	No
ACETYLHEXOSAMINE (GLU, GALA, MANNOSE)	No	Yes	No	No
CAPRYLATE	No	Yes	No	Yes
PHENYLACETALDEHYDE	No	Yes	No	No
HOMOGENTISATE	No	Yes	No	No
5,6 DIMETHYLBENZIMIDAZOLE	No	Yes	No	No
URIDINE	No	Yes	Yes	Yes
DEOXYURIDINE-MONOPHOSPHATE	No	Yes	Yes	Yes
URIDINE MONOPHOSPHATE	No	Yes	Yes	Yes
CYTIDINE MONOPHOSPHATE	No	Yes	Yes	Yes
CARNOSINE	No	Yes	Yes	Yes
FORMAMIDE	No	Yes	No	No
2-UNDECANONE	No	No	No	Yes
TREHALOSE	No	No	Yes	Yes
PALATINOSE	No	No	Yes	Yes
CELLOBIOSE	No	No	Yes	Yes
MALTOSE	No	No	Yes	Yes
SUCROSE	No	No	Yes	Yes
NADPH	No	No	No	Yes
BILIRUBIN	No	No	No	Yes
2-PROPENOATE	No	No	No	Yes
DIETHANOLAMINE	No	No	No	Yes
SUCCINATE SEMIALDEHYDE	No	No	No	Yes
DEOXYRIBOSE	No	No	No	Yes
CADAVERINE	No	No	No	Yes
2-KETO-3-DEOXY-D-GLUCONIC ACID	No	No	Yes	Yes
L-GULONOLACTONE	No	No	Yes	Yes
GALACTARATE	No	No	Yes	Yes
SACCHARATE	No	No	Yes	Yes
3-METHYLHISTAMINE	No	No	No	Yes
AMINOADIPATE	No	No	Yes	Yes
N-METHYLGLUTAMATE	No	No	Yes	Yes
G6P & G1P	No	No	Yes	Yes
MANNOSE 6-PHOSPHATE	No	No	Yes	Yes
FRUCTOSE 6-PHOSPHATE	No	No	Yes	Yes
GALACTOSE 1-PHOSPHATE	No	No	Yes	Yes
D-PINITOL	No	No	Yes	Yes
THEOPHYLLINE	No	No	Yes	Yes
PARAXANTHINE	No	No	Yes	Yes
N-ACETYLGLUCOSAMINE	No	No	Yes	Yes
N-ACETYLGALACTOSAMINE	No	No	Yes	Yes
NORADRENALINE	No	No	Yes	Yes
DIHYDROXYACETONE PHOSPHATE	No	No	Yes	Yes
GLYCERALDEHYDE 3-PHOSPHATE	No	No	Yes	Yes
N-ACETYLSERINE	No	No	Yes	Yes
N-METHYLASPARTATE	No	No	Yes	Yes
O-ACETYLSERINE	No	No	Yes	Yes
GUANOSINE MONOPHOSPHATE	No	No	Yes	No
PYRUVIC ALDEHYDE	No	No	Yes	No
MALEATE	No	No	Yes	No
FUMARATE	No	No	Yes	No
GLUCONOLACTONE	No	No	Yes	No
FRUCTOSE BISPHOSPHATE	No	No	Yes	No
MANNITOL	No	No	Yes	No
SORBITOL	No	No	Yes	No
D-GLUCURONOLACTONE	No	No	Yes	No
1-METHYLNICOTINAMIDE	No	No	Yes	No
PYRIDOXAL	No	No	Yes	No

Targeted metabolites

See this table in Google Sheets.

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