Table 2 Structural elucidation and identification of the retained beef associated colonic metabolites.

From: Untargeted metabolomics of colonic digests reveals kynurenine pathway metabolites, dityrosine and 3-dehydroxycarnitine as red versus white meat discriminating metabolites

Metabolites (HMDB)

RT

Matching fragments

Sample

Standard

Metfrag

Standard

But-2-enoic acid

1.85

NS

1/15

NS

3-Hydroxybutyric acida

1.78

2.21

3/15

8/15

( ± )-Furaneol

2.83

5.71

2/15

ND

Panto-a/mevalonolactone

5.02

5.31

1/15

7/15

2-Hexenyl formate

7.28

NS

3/15

NS

3-Dehydroxycarnitinec

0.98

NS

3/15

NS

Pentylbenzene

9.81

NS

2/15

NS

Indoleacetaldehyde

4.54

NS

1/15

NS

2-Phenylpropionaldehyde dimethyl acetal

10.42

NS

1/15

NS

4-Pyridoxic acida

6.59

3.06

1/15

ND

Kynurenic acidb,c

6.36

6.44

2/15

4/9

L-Kynurenineb,c

4.25

4.07

8/15

14/15

L-Kynurenineb,c

4.19

4.06

2/15

9/15

Spermic acid 1

0.78

NS

6/15

NS

N′-/L-formylkynureninec

4.76

NS

6/15

NS

N′-/L-formylkynureninec

4.77

NS

6/15

NS

Hexanoylcarnitinea

7.87

8.44

1/15

3/15

Succinyl-/methylmalonylcarnitine

1.57

NS

NA

NS

Glutarylcarnitineb

2.64

2.69

NA

5/15

Saccharopine

1.18

NS

8/15

NS

15 (16)-epODE

9.89

NS

5/15

NS

9 (S)-HPODE

10.29

NS

6/15

NS

9, 10/12,13-TriHOME

9.89

NS

3/15

NS

Dityrosineb,c

2.05

2.18

4/15

3/15

  1. RT = retention time; NS = no standard available; NA = not applicable; ND = not determined.
  2. Standard purchased, but amismatch in retention time (>0.20 min) or bmatching retention time (<0.20 min), cmetabolites potentially involved in red meat-associated diseases (e.g. CRC, diabetes mellitus and cardiovascular diseases).
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