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. 2021 Aug 25;11:17156. doi: 10.1038/s41598-021-96628-6

Table 3.

Identified metabolites in positive ion model related to NC-AME based on UPLC-Q-TOF/MS.

Retention time (min) Molecular weight (g/mol) Compound name Formula Pathway Fold change p value q value
Positive ion model
4.047 584.265 Bilirubin C33H36N4O6 Porphyrin metabolism 0.339 0.000 0.000
3.011 904.478 CL(8:0/8:0/8:0/8:0) C41H78O17P2 – 0.417 0.001 0.027
2.822 239.062 S-Phenylmercapturic acid C11H13NO3S – 0.346 0.005 0.030
1.292 85.053 2-Pyrrolidinone C4H7NO – 0.086 0.012 0.008
5.989 308.184 (R)-1-O-b-d-glucopyranosyl-1,3-octanediol C14H28O7 – 0.061 0.012 0.025
0.883 384.125 S-Adenosylhomocysteine C14H20N6O5S

Methionine metabolism

Histidine metabolism

Glycine and serine metabolism

Tryptophan metabolism

Tyrosine metabolism

Arginine and proline metabolism

Methylhistidine metabolism

Betaine metabolism

Carnitine synthesis

Nicotinate and nicotinamide metabolism

Estrone metabolism

Phosphatidylcholine biosynthesis

Catecholamine biosynthesis

Ubiquinone biosynthesis

 0.095 0.013 0.027
2.833 430.123 Ketoprofen glucuronide C22H22O9 – 0.151 0.013 0.027
0.905 232.056 (2E,11Z)-5-[5-(Methylthio)-4-penten-2-ynyl]-2-furanacrolein C13H12O2S – 0.096 0.015 0.027
1.018 192.090 Oxoamide C10H12N2O2 – 0.361 0.016 0.027
0.901 165.077 l-Phenylalanine C9H11NO2 Phenylalanine and tyrosine metabolism 0.426 0.021 0.027
5.988 132.079 6-Hydroxyhexanoic acid C6H12O3 – 0.152 0.024 0.030
3.629 426.296 Leupeptin C20H38N6O4 – 0.007 0.025 0.030
12.241 578.491 DG(15:0/18:2(9Z,12Z)/0:0) C36H66O5 – 0.391 0.027 0.030
0.9 182.079 l-Iditol C6H14O6 – 0.003 0.028 0.030
4.48 406.190 Carvedilol C24H26N2O4 – 0.140 0.045 0.045

Q-values are the adjusted p values using an optimized FDR approach.