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. 2017 Jun 6;7:2864. doi: 10.1038/s41598-017-02856-0

Table 3.

Identification of candidate biomarkers for feed efficiency on ruminal fluid.

Identified metabolite Formula Adducts RT (min) Ion (m/z) Mass error (ppm) VIP Fold change AUC P FDR
Alloxan C4H2N2O4 M−H 15.87 140.99 1.97 1.01 1.27 0.89 <0.01 0.047
12,13-DHOME C18H34O4 M−H 10.17 313.24 1.47 0.92 −1.43 0.89 <0.01 0.047
Kynurenic acid C10H7NO3 M−H 2.19 188.03 3.25 1.86 −1.96 0.89 0.01 0.047
Tauroursodeoxycholic acid C26H45NO6S M−H 1.80 498.29 0.73 2.51 −6.74 0.84 0.01 0.047
Celastrol C29H38O4 M−H 12.29 449.27 2.25 0.71 1.40 0.89 0.01 0.047
DG(22:0/20:3(5Z,8Z,11Z)/0:0) C45H82O5 M + H 14.63 703.62 3.66 1.57 2.02 0.86 0.01 0.047
Pentadecanoic acid2 C15H30O2 M−H 13.03 241.22 1.06 1.26 −1.70 0.86 0.01 0.047
Malonyl-L-carnitine C10H17NO6 M−H 1.95 246.10 0.40 1.05 1.30 0.86 0.01 0.047
Pterin C6H5N5O M−H 13.03 162.04 2.64 1.24 1.48 0.84 0.02 0.047
N1-(5-Phospho-a-D-ribosyl)-5,6-dimethylbenzimidazole C14H19N2O7P M + H 8.67 359.09 2.19 0.67 1.76 0.86 0.02 0.047
Pteroyl-D-glutamic acid C20H23N7O7 M + H 10.78 474.17 1.47 0.70 1.17 0.83 0.02 0.047
N-Acryloylglycine C5H7NO3 M + H 12.40 130.05 4.82 0.67 1.13 0.84 0.02 0.047
Eicosenoic acid2 C20H38O2 M−H 14.59 309.28 0.99 1.00 −1.62 0.81 0.02 0.047
Pyroglutamic acid C5H7NO3 M−H 13.28 128.03 4.73 1.43 1.62 0.86 0.02 0.047
All-trans-heptaprenyl diphosphate C28H49N3O16 M + H 10.46 655.38 3.81 1.31 −1.51 0.83 0.03 0.047
5-Dodecenoic acid C12H22O2 M + H 10.35 199.17 4.97 0.97 −1.38 0.80 0.03 0.047
3-Oxooctadecanoic acid C18H34O3 M + H 10.35 299.26 2.80 0.82 −1.33 0.81 0.03 0.047
Androsterone sulfate C19H30O5S M + H 8.67 371.19 2.75 0.86 1.23 0.83 0.03 0.047
DG(18:3(9Z,12Z,15Z)/15:0/0:0) C36H64O5 M + H 17.45 577.48 4.31 1.04 1.43 0.88 0.03 0.047
Linoleic acid* C18H32O2 M + H 10.35 281.25 2.59 0.97 −1.21 0.81 0.03 0.047
20-Carboxyleukotriene B4 C20H30O6 M + H 14.26 367.21 1.21 0.75 −1.14 0.75 0.03 0.047
Harderoporphyrin C35H36N4O6 M + H 12.11 609.27 3.55 1.71 −2.56 0.78 0.03 0.047
Sebacic acid C10H18O4 M−H 7.31 201.11 2.59 0.74 1.38 0.80 0.03 0.047
Oleamide C18H35NO M + H 15.07 282.28 3.66 0.64 1.13 0.83 0.04 0.047
Glycocholic acid C26H43NO6 M−H 5.52 464.30 0.96 1.86 −1.94 0.78 0.04 0.047
Chitin C28H49N3O16 M + H 10.57 684.32 3.56 0.63 1.41 0.80 0.04 0.047
Imidazole-4-acetaldehyde C5H6N2O M−H 1.36 109.04 3.19 0.62 1.13 0.79 0.04 0.047
Vaccenic acid C18H34O2 M−H 13.39 281.25 0.16 1.01 −1.37 0.80 0.04 0.047
Calcitroic acid C23H34O4 M + H 11.20 375.25 2.29 0.56 1.13 0.80 0.04 0.047
Alpha-Linolenic acid2 C18H30O2 M + H 9.80 279.23 1.08 1.09 −2.23 0.80 0.04 0.047
12a-Hydroxy-3-oxo-choladienic acid C24H34O4 M−H 11.59 385.24 1.49 1.26 −1.35 0.83 0.04 0.047
5-Sulfosalicylic acid C7H6O6S M + H 13.46 219.00 1.77 1.14 1.51 0.75 0.05 0.049
3-Octenedioic acid C8H12O4 M−H 9.52 171.07 2.13 1.05 1.50 0.77 0.05 0.049

RT, retention time; VIP, value of importance in projection; Fold changes comparing the greatest average daily gain steers (n = 8) with the least average daily gain steers (n = 8) on ruminal fluid metabolites; AUC, area under the curve; P, treatment effect result from t-test; FDR, false discovery rate p-adjustment.

2Metabolites were quantified by liquid chromatogram tandem mass spectrometry using isotope dilution.