Table 2

Differential metabolites depending on the discovery set

MetabolitesAdductionQ1
(Da)
Q3
(Da)
RT (min)m/zHMDB IDP valueFDR adjusted p valueFCVIPTrendsAUC
(95% CI)
Phenylacetylglutamine[M+H]+265.10130.003.06264.111HMDB063445.60E-050.0008982.012.850.74 (0.64 to 0.84)
p-Cresol[M-H]107.0692.004.07108.058HMDB018580.0026170.0206162.072.290.68 (0.57 to 0.79)
o-Cresol[M-H]107.0692.004.07108.058HMDB020550.0029120.0201122.002.220.68 (0.57 to 0.79)
Linolelaidic acid (C18:2N6T)[M-H]279.20279.2011.10280.240HMDB062703.57E-071.23E-050.711.890.80 (0.71 to 0.90)
Linoleic acid (C18:2N6C)[M-H]279.20279.2011.10280.240HMDB006735.91E-071.77E-050.721.850.81 (0.72 to 0.90)
Palmitoleic acid (C16:1)[M-H]253.20253.2010.87254.200HMDB032290.0002910.0035350.641.740.70 (0.60 to 0.81)
gamma-Linolenic acid (C18:3N6)[M-H]277.20233.0010.54278.220HMDB030733.89E-050.0006470.711.700.74 (0.64 to 0.85)
alpha-Linolenic acid (C18:3N3)[M-H]277.20127.0010.54278.220HMDB013887.45E-050.0011140.721.640.73 (0.63 to 0.84)
cis-7-Hexadecenoic acid[M-H]253.22253.4010.87254.225HMDB021860.0003820.0042890.681.620.70 (0.60 to 0.81)
Hexadecanoic acid (C16:0)[M-H]255.20255.2011.65256.240HMDB002201.52E-050.0002960.791.430.76 (0.66 to 0.85)
Elaidic acid (C18:1N9T)[M-H]281.30262.9011.85282.250HMDB005730.0003220.0037050.771.380.71 (0.60 to 0.81)
cis-4,7,10,13,16,19-Docosahexaenoic acid (C22:6N3)[M-H]327.20283.3010.81328.240HMDB021830.0046460.0281900.671.360.67 (0.56 to 0.78)
Nicotinuric acid[M+H]+181.10135.000.85180.054HMDB032690.0001890.0025711.231.240.71 (0.61 to 0.82)
Arachidonic acid[M-H]303.20259.3010.97304.200HMDB010430.0052880.0300560.342.270.66 (0.55 to 0.77)
Ornithine[M+H]+133.0970.100.64132.090HMDB002140.0063610.0335991.241.020.63 (0.51 to 0.74)
  • AUC, area under the curve; FC, fold change; FDR, false discovery rate; HMDB, Human Metabolome Database; m/z, actual mass-to-charge ratio; RT, retention time; VIP, variable importance in the project.