Supplementary Table S1. List of All Metabolites Detected in Blood Serum of Dairy Cows

Supplementary Table S1. List of all metabolites detected in blood serum of dairy cows on day 14 after calving.

No. / Metabolite1 / Super_ Pathway / Sub-Pathway / RI2 / Mass / PubChem ID / KEGG / HMDB ID
1 / 1,11-undecanedicarboxylate / Lipid / Fatty Acid, Dicarboxylate / 3578 / 243.2 / 10458 / NA / HMDB02327
2 / 1,5-anhydroglucitol (1,5-AG) / Carbohydrate / Glycolysis, Gluconeogenesis / 808 / 163.2 / 64960 / C07326 / HMDB02712
3 / 1-(1-enyl-oleoyl)-GPE (P-18:1) / Lipid / Lysoplasmalogen / 6105.2 / 462.5 / NA / NA / NA
4 / 1-(1-enyl-palmitoyl)-GPE (P-16:0) / Lipid / Lysoplasmalogen / 6153 / 436.4 / NA / NA / NA
5 / 1-(1-enyl-stearoyl)-GPE (P-18:0) / Lipid / Lysoplasmalogen / 6500 / 464.4 / NA / NA / NA
6 / 1-arachidonoyl-GPC (20:4n6) / Lipid / Lysolipid / 5554 / 544.3 / NA / C05208 / HMDB10395
7 / 1-arachidonoyl-GPE (20:4n6) / Lipid / Lysolipid / 5731 / 500.3 / 42607465 / NA / HMDB11517
8 / 1-arachidonoyl-GPI (20:4) / Lipid / Lysolipid / 5479 / 619.4 / NA / NA / HMDB61690
9 / 1-linolenoyl-GPC (18:3) / Lipid / Lysolipid / 5527.9 / 518.4 / NA / NA / NA
10 / 1-linoleoyl-GPC (18:2) / Lipid / Lysolipid / 5574 / 520.4 / 11988421 / C04100 / HMDB10386
11 / 1-linoleoyl-GPE (18:2) / Lipid / Lysolipid / 5725 / 476.3 / 52925130 / NA / HMDB11507
12 / 1-linoleoyl-GPI (18:2) / Lipid / Lysolipid / 5487 / 595.3 / NA / NA / NA
13 / 1-linoleoyl-GPS (18:2) / Lipid / Lysolipid / 5497.4 / 520.3 / NA / NA / NA
14 / 1-oleoyl-GPC (18:1) / Lipid / Lysolipid / 5700 / 522.4 / 16081932 / NA / HMDB02815
15 / 1-oleoyl-GPE (18:1) / Lipid / Lysolipid / 5928 / 478.3 / 9547071 / NA / HMDB11506
16 / 1-oleoyl-GPI (18:1) / Lipid / Lysolipid / 5577 / 597.4 / NA / NA / NA
17 / 1-palmitoleoyl-GPC (16:1) / Lipid / Lysolipid / 5524 / 494.3 / 24779461 / NA / HMDB10383
18 / 1-palmitoyl-GPC (16:0) / Lipid / Lysolipid / 5671 / 496.4 / 86554 / NA / HMDB10382
19 / 1-palmitoyl-GPE (16:0) / Lipid / Lysolipid / 5940 / 452.3 / 9547069 / NA / HMDB11503
20 / 1-palmitoyl-GPG (16:0) / Lipid / Lysolipid / 5549.7 / 483.4 / 3300276 / NA / NA
21 / 1-palmitoyl-GPI (16:0) / Lipid / Lysolipid / 5573 / 571.3 / NA / NA / HMDB61695
22 / 1-palmitoylglycerol (16:0) / Lipid / Monoacylglycerol / 6250 / 255.4 / 14900 / NA / HMDB31074
23 / 1-stearoyl-GPC (18:0) / Lipid / Lysolipid / 5844 / 524.4 / 497299 / NA / HMDB10384
24 / 1-stearoyl-GPE (18:0) / Lipid / Lysolipid / 6200 / 480.4 / 9547068 / NA / HMDB11130
25 / 1-stearoyl-GPI (18:0) / Lipid / Lysolipid / 5800 / 599.4 / NA / NA / HMDB61696
26 / 1-stearoyl-GPS (18:0) / Lipid / Lysolipid / 5798.7 / 524.4 / 9547101 / NA / NA
27 / 10-heptadecenoate (17:1n7) / Lipid / Long Chain Fatty Acid / 5558 / 267.3 / 5312435 / NA / HMDB60038
28 / 10-nonadecenoate (19:1n9) / Lipid / Long Chain Fatty Acid / 5775 / 295.4 / 5312513 / NA / HMDB13622
29 / 12-HETE / Lipid / Eicosanoid / 5295 / 319.3 / 5312983 / NA / HMDB06111
30 / 13-HODE + 9-HODE / Lipid / Fatty Acid, Monohydroxy / 5270 / 295.2 / 43013 / NA / NA
31 / 13-methylmyristate / Lipid / Fatty Acid, Branched / 5498 / 241.3 / 151014 / NA / NA
32 / 15-methylpalmitate / Lipid / Fatty Acid, Branched / 5698 / 269.4 / 17903417 / NA / NA
33 / 17-methylstearate / Lipid / Fatty Acid, Branched / 5987 / 297.4 / 3083779 / NA / NA
34 / 2'-deoxycytidine / Nucleotide / Pyrimidine Metabolism / 1256 / 228 / 13711 / C00881 / HMDB00014
35 / 2'-deoxyuridine / Nucleotide / Pyrimidine Metabolism / 1608 / 227.1 / 13712 / C00526 / HMDB00012
36 / 2-aminoadipate / Amino Acid / Lysine Metabolism / 794 / 162.1 / 469 / C00956 / HMDB00510
37 / 2-aminobutyrate / Amino Acid / Methionine, Cysteine, and Taurine Metabolism / 758 / 104.1 / 439691 / C02261 / HMDB00650
38 / 2-aminoheptanoate / Lipid / Fatty Acid, Amino / 2524.2 / 146.2 / 227939 / NA / NA
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
39 / 2-aminooctanoate / Lipid / Fatty Acid, Amino / 3384 / 160.1 / 69522 / NA / HMDB00991
40 / 2-aminophenol sulfate / Xenobiotics / Chemical / 1670.8 / 188 / 181670 / NA / HMDB61116
41 / 2-hydroxydecanoate / Lipid / Fatty Acid, Monohydroxy / 4826 / 187.2 / 21488 / NA / NA
42 / 2-hydroxyhippurate (salicylurate) / Xenobiotics / Benzoate Metabolism / 2252 / 194.1 / 10253 / C07588 / HMDB00840
43 / 2-hydroxypalmitate / Lipid / Fatty Acid, Monohydroxy / 5508 / 271.3 / 92836 / NA / HMDB31057
44 / 2-hydroxystearate / Lipid / Fatty Acid, Monohydroxy / 5705 / 299.4 / 69417 / C03045 / NA
45 / 2-methylbutyrylcarnitine (C5) / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2439 / 246.1 / 6426901 / NA / HMDB00378
46 / 2-methylbutyrylglycine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2591 / 160.1 / 193872 / NA / HMDB00339
47 / 2-palmitoleoyl-GPC (16:1) / Lipid / Lysolipid / 5482 / 494.3 / NA / NA / NA
48 / 2-palmitoyl-GPC (16:0) / Lipid / Lysolipid / 5604 / 496.3 / 15061532 / NA / HMDB61702
49 / 2-piperidinone / Xenobiotics / Food Component/Plant / 2034 / 100.1 / 12665 / NA / NA
50 / 2-stearoyl-GPC (18:0) / Lipid / Lysolipid / 5780 / 524.4 / 10208382 / NA / NA
51 / 3-(4-hydroxyphenyl)lactate / Amino Acid / Phenylalanine and Tyrosine Metabolism / 1395 / 181.1 / 9378 / C03672 / HMDB00755
52 / 3-hydroxy-2-ethylpropionate / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 971 / 117.2 / 188979 / NA / HMDB00396
53 / 3-hydroxybutyrate (BHBA) / Lipid / Ketone Bodies / 752 / 103.2 / 441 / C01089 / HMDB00357
54 / 3-hydroxybutyrylcarnitine / Lipid / Fatty Acid Metabolism(AcylCarnitine) / 1475 / 248.2 / 53481617 / NA / HMDB13127
55 / 3-hydroxyhippurate / Xenobiotics / Benzoate Metabolism / 1670 / 194.1 / 450268 / NA / HMDB06116
56 / 3-hydroxyisobutyrate / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1708 / 105 / 87 / C06001 / HMDB00336
57 / 3-indoxyl sulfate / Amino Acid / Tryptophan Metabolism / 2258 / 212 / 10258 / NA / HMDB00682
58 / 3-methoxytyrosine / Amino Acid / Phenylalanine and Tyrosine Metabolism / 1765 / 212.1 / 1670 / NA / HMDB01434
59 / 3-methyl-2-oxobutyrate / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1489 / 115.1 / 49 / C00141 / HMDB00019
60 / 3-methyl-2-oxovalerate / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2106 / 129.2 / 47 / C00671 / HMDB03736
61 / 3-methylcrotonylglycine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2580 / 158.1 / 169485 / NA / HMDB00459
62 / 3-methylglutarylcarnitine (C6) / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1900 / 290.1 / 128145 / NA / HMDB00552
63 / 3-methylhistidine / Amino Acid / Histidine Metabolism / 911 / 168.1 / 64969 / C01152 / HMDB00479
64 / 3-phenylpropionate (hydrocinnamate) / Amino Acid / Phenylalanine and Tyrosine Metabolism / 2830 / 149.1 / 107 / C05629 / HMDB00764
65 / 3-ureidopropionate / Nucleotide / Pyrimidine Metabolism, Uracil containing / 1062 / 133.1 / 111 / C02642 / HMDB00026
66 / 4-acetamidobutanoate / Amino Acid / Polyamine Metabolism / 1724 / 146.1 / 18189 / C02946 / HMDB03681
67 / 4-ethylphenylsulfate / Xenobiotics / Benzoate Metabolism / 3570 / 201.1 / NA / C13637 / NA
68 / 4-guanidinobutanoate / Amino Acid / Guanidino and Acetamido Metabolism / 1085 / 146.1 / 500 / C01035 / HMDB03464
69 / 4-hydroxyhippurate / Xenobiotics / Benzoate Metabolism / 1439 / 194 / 151012 / NA / HMDB13678
70 / 4-hydroxyphenylacetyl glycine / Amino Acid / Phenylalanine and Tyrosine Metabolism / 1630 / 208.1 / 440732 / C05596 / NA
71 / 4-methyl-2-oxopentanoate / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2200 / 129.2 / 70 / C00233 / HMDB00695
72 / 4-methylcatechol sulfate / Xenobiotics / Benzoate Metabolism / 2666.4 / 203 / NA / NA / NA
73 / 4-vinylphenol sulfate / Xenobiotics / Benzoate Metabolism / 3323 / 199.1 / 6426766 / C05627 / HMDB04072
74 / 5-HETE / Lipid / Eicosanoid / 5372 / 319.2 / 5280733 / C04805 / HMDB11134
75 / 5-methyl-2'-deoxycytidine / Nucleotide / Pyrimidine Metabolism, Cytidine containing / 1480 / 242 / 440055 / C03592 / HMDB02224
76 / 5-oxoproline / Amino Acid / Glutathione Metabolism / 744 / 128.2 / 7405 / C01879 / HMDB00267
77 / 7-alpha-hydroxy-3-oxo-4-cholestenoate / Lipid / Sterol / 5268 / 429.4 / 3081085 / C17337 / HMDB12458
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
78 / 7-ketodeoxycholate / Lipid / Secondary Bile Acid Metabolism / 4840 / 405.4 / 188292 / NA / HMDB00391
79 / 7-methylguanine / Nucleotide / Purine Metabolism, Guanine containing / 1353 / 166.1 / 11361 / C02242 / HMDB00897
80 / Acetylcarnitine / Lipid / Fatty Acid Metabolism(AcylCarnitine) / 1203 / 204.2 / 1 / C02571 / HMDB00201
81 / adenosine 5'-monophosphate (AMP) / Nucleotide / Purine Metabolism, Adenine containing / 1210 / 348.1 / 6083 / C00020 / HMDB00045
82 / adrenate (22:4n6) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5684 / 331.3 / 5497181 / C16527 / HMDB02226
83 / Alanine / Amino Acid / Alanine and Aspartate Metabolism / 650 / 90.1 / 5950 / C00041 / HMDB00161
84 / Allantoin / Nucleotide / Purine Metabolism, Xanthine/Inosine containing / 740 / 159.1 / 204 / C02350 / HMDB00462
85 / alpha-hydroxyisovalerate / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1142 / 117.1 / 99823 / NA / HMDB00407
86 / arachidate (20:0) / Lipid / Long Chain Fatty Acid / 6282 / 311.3 / 10467 / C06425 / HMDB02212
87 / arachidonate (20:4n6) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5525 / 303.4 / 444899 / C00219 / HMDB01043
88 / Arginine / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 650 / 175.2 / 232 / C00062 / HMDB00517
89 / Aspartate / Amino Acid / Alanine and Aspartate Metabolism / 643 / 132.1 / 5960 / C00049 / HMDB00191
90 / azelate (nonanedioate) / Lipid / Fatty Acid, Dicarboxylate / 1322 / 187.2 / 2266 / C08261 / HMDB00784
91 / Benzoylcarnitine / Xenobiotics / Chemical / 2595 / 266.2 / NA / NA / NA
92 / beta-hydroxyisovalerate / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1043 / 117.1 / 69362 / NA / HMDB00754
93 / beta-hydroxyisovaleroylcarnitine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1683 / 262.1 / NA / NA / NA
94 / Betaine / Amino Acid / Glycine, Serine and Threonine Metabolism / 721 / 118.2 / 247 / C00719 / HMDB00043
95 / bilirubin (E,E) / Cofactors, Vitamins / Hemoglobin and Porphyrin Metabolism / 4625 / 585.2 / 5315454 / NA / NA
96 / Biliverdin / Cofactors, Vitamins / Hemoglobin and Porphyrin Metabolism / 4936 / 583.3 / 5353439 / C00500 / HMDB01008
97 / Butyrylcarnitine / Lipid / Fatty Acid Metabolism (also BCAA Metabolism) / 2007 / 232.2 / 439829 / C02862 / HMDB02013
98 / Butyrylglycine / Lipid / Fatty Acid Metabolism (also BCAA Metabolism) / 2077 / 146.1 / 88412 / NA / HMDB00808
99 / C-glycosyltryptophan / Amino Acid / Tryptophan Metabolism / 1920 / 367.15 / 10981970 / NA / NA
100 / caprate (10:0) / Lipid / Medium Chain Fatty Acid / 5092 / 171.2 / 2969 / C01571 / HMDB00511
101 / caproate (6:0) / Lipid / Medium Chain Fatty Acid / 2766 / 115.2 / 8892 / C01585 / HMDB00535
102 / caprylate (8:0) / Lipid / Medium Chain Fatty Acid / 4367 / 143.2 / 379 / C06423 / HMDB00482
103 / Carnitine / Lipid / Carnitine Metabolism / 702 / 162.2 / 10917 / C00318 / HMDB00062
104 / Carnosine / Peptide / Dipeptide Derivative / 813 / 225.2 / 439224 / C00386 / HMDB00033
105 / catechol sulfate / Xenobiotics / Benzoate Metabolism / 1928 / 188.9 / 3083879 / C00090 / HMDB59724
106 / chenodeoxycholate / Lipid / Primary Bile Acid Metabolism / 5250 / 391.4 / 10133 / C02528 / HMDB00518
107 / Cholate / Lipid / Primary Bile Acid Metabolism / 5148 / 407.4 / 221493 / C00695 / HMDB00619
108 / Choline / Lipid / Phospholipid Metabolism / 674 / 104.2 / 305 / C00114 / HMDB00097
109 / cinnamoylglycine / Xenobiotics / Food Component/Plant / 3139 / 204.1 / 709625 / NA / HMDB11621
110 / Citrate / Energy / TCA Cycle / 591 / 191.1 / 311 / C00158 / HMDB00094
111 / Citrulline / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 715 / 176.1 / 9750 / C00327 / HMDB00904
112 / Cortisol / Lipid / Steroid / 4573 / 363.2 / 5754 / C00735 / HMDB00063
113 / Creatine / Amino Acid / Creatine Metabolism / 758 / 132.1 / 586 / C00300 / HMDB00064
114 / Creatinine / Amino Acid / Creatine Metabolism / 730 / 114.1 / 588 / C00791 / HMDB00562
115 / cysteine-glutathione disulfide / Amino Acid / Glutathione Metabolism / 821 / 427.1 / 4247235 / NA / HMDB00656
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
116 / Cytidine / Nucleotide / Pyrimidine Metabolism, Cytidine containing / 1065 / 244 / 6175 / C00475 / HMDB00089
117 / decanoylcarnitine / Lipid / Fatty Acid Metabolism(AcylCarnitine) / 4700 / 316.3 / 10245190 / NA / HMDB00651
118 / deoxycarnitine / Lipid / Carnitine Metabolism / 759 / 146.1 / 134 / C01181 / HMDB01161
119 / Deoxycholate / Lipid / Secondary Bile Acid Metabolism / 5268 / 391.4 / 222528 / C04483 / HMDB00626
120 / dihomo-linoleate (20:2n6) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5722 / 307.3 / 6439848 / C16525 / HMDB05060
121 / dihomo-linolenate (20:3n3 or n6) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5600 / 305.4 / 5280581 / C03242 / HMDB02925
122 / dimethylarginine (SDMA + ADMA) / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 812 / 203.2 / 123831 / C03626 / HMDB01539
123 / docosadienoate (22:2n6) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 6017 / 335.4 / 5282807 / C16533 / HMDB61714
124 / Docosadioate / Lipid / Fatty Acid, Dicarboxylate / 5283.5 / 369.4 / 244872 / NA / NA
125 / docosahexaenoate (DHA; 22:6n3) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5518 / 327.3 / 445580 / C06429 / HMDB02183
126 / docosapentaenoate (n3 DPA; 22:5n3) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5574 / 329.4 / 6441454 / C16513 / HMDB01976
127 / dodecanedioate / Lipid / Fatty Acid, Dicarboxylate / 2990 / 229.2 / 12736 / C02678 / HMDB00623
128 / eicosanodioate / Lipid / Fatty Acid, Dicarboxylate / 5199.1 / 341.4 / 75502 / NA / NA
129 / eicosapentaenoate (EPA; 20:5n3) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5442 / 301.3 / 446284 / C06428 / HMDB01999
130 / eicosenoate (20:1) / Lipid / Long Chain Fatty Acid / 5955 / 309.4 / 5282768 / NA / HMDB02231
131 / equolglucuronide / Xenobiotics / Food Component/Plant / 3195 / 417.2 / NA / NA / NA
132 / equol sulfate / Xenobiotics / Food Component/Plant / 3625 / 321.2 / NA / NA / NA
133 / erucate (22:1n9) / Lipid / Long Chain Fatty Acid / 6273.3 / 337.4 / 5281116 / C08316 / HMDB02068
134 / flavin adenine dinucleotide (FAD) / Cofactors, Vitamins / Riboflavin Metabolism / 2413 / 784.1 / 643975 / C00016 / HMDB01248
135 / gamma-glutamylglutamate / Peptide / Gamma-glutamyl Amino Acid / 1036 / 277.1 / 92865 / C05282 / HMDB11737
136 / gamma-glutamylglutamine / Peptide / Gamma-glutamyl Amino Acid / 806 / 276.1 / 150914 / C05283 / HMDB11738
137 / gamma-glutamylisoleucine / Peptide / Gamma-glutamyl Amino Acid / 2644 / 261.2 / 14253342 / NA / HMDB11170
138 / gamma-glutamylleucine / Peptide / Gamma-glutamyl Amino Acid / 2744 / 261.2 / 151023 / NA / HMDB11171
139 / gamma-glutamylmethionine / Peptide / Gamma-glutamyl Amino Acid / 1993 / 279.2 / 7009567 / NA / HMDB29155
140 / gamma-glutamylphenylalanine / Peptide / Gamma-glutamyl Amino Acid / 2846 / 295.1 / 111299 / NA / HMDB00594
141 / gamma-glutamyltryptophan / Peptide / Gamma-glutamyl Amino Acid / 3033 / 334.2 / 3989307 / NA / HMDB29160
142 / gamma-glutamyltyrosine / Peptide / Gamma-glutamyl Amino Acid / 2073 / 311.2 / 94340 / NA / HMDB11741
143 / gamma-glutamylvaline / Peptide / Gamma-glutamyl Amino Acid / 2040 / 247.2 / 7015683 / NA / HMDB11172
144 / Glutamate / Amino Acid / Glutamate Metabolism / 700 / 148.1 / 611 / C00025 / HMDB00148
145 / Glutamine / Amino Acid / Glutamate Metabolism / 684 / 147.2 / 5961 / C00064 / HMDB00641
146 / glutarylcarnitine (C5) / Amino Acid / Lysine Metabolism / 1565 / 276.1 / 71464488 / NA / HMDB13130
147 / glutathione, oxidized (GSSG) / Amino Acid / Glutathione Metabolism / 1535 / 307.3 / 65359 / C00127 / HMDB03337
148 / Glycerol / Lipid / Glycerolipid Metabolism / 760 / 93.1 / 753 / C00116 / HMDB00131
149 / glycerophosphorylcholine (GPC) / Lipid / Phospholipid Metabolism / 694 / 258.1 / 71920 / C00670 / HMDB00086
150 / Glycochenodeoxycholate / Lipid / Primary Bile Acid Metabolism / 5245 / 448.4 / 12544 / C05466 / HMDB00637
151 / Glycocholate / Lipid / Primary Bile Acid Metabolism / 5104 / 464.4 / 10140 / C01921 / HMDB00138
152 / Glycodeoxycholate / Lipid / Secondary Bile Acid Metabolism / 5265 / 448.4 / 3035026 / C05464 / HMDB00631
153 / Glycylisoleucine / Peptide / Dipeptide / 2080 / 189.1 / 88079 / NA / HMDB28844
154 / Glycylleucine / Peptide / Dipeptide / 2236 / 189.1 / 92843 / C02155 / HMDB00759
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
155 / Glycylvaline / Peptide / Dipeptide / 1572 / 175.1 / 97417 / NA / HMDB28854
156 / Guanosine / Nucleotide / Purine Metabolism, Guanine containing / 1675 / 282.1 / 6802 / C00387 / HMDB00133
157 / Heme / Cofactors, Vitamins / Hemoglobin and Porphyrin Metabolism / 5057 / 616.2 / 26945 / C00032 / HMDB03178
158 / heptanoate (7:0) / Lipid / Medium Chain Fatty Acid / 3695 / 129.2 / 8094 / C17714 / HMDB00666
159 / Hexadecanedioate / Lipid / Fatty Acid, Dicarboxylate / 4650 / 285.2 / 10459 / C19615 / HMDB00672
160 / Hippurate / Xenobiotics / Benzoate Metabolism / 2136 / 178.1 / 464 / C01586 / HMDB00714
161 / Histidine / Amino Acid / Histidine Metabolism / 757 / 154.1 / 6274 / C00135 / HMDB00177
162 / Homostachydrine / Xenobiotics / Food Component/Plant / 1199 / 158.2 / 441447 / C08283 / HMDB33433
163 / hydroquinone sulfate / Xenobiotics / Drug / 1383 / 189 / 161220 / C00530 / HMDB02434
164 / Hypoxanthine / Nucleotide / Purine Metabolism, Xanthine/Inosine containing / 1347 / 137.1 / 790 / C00262 / HMDB00157
165 / Indolelactate / Amino Acid / Tryptophan Metabolism / 3519 / 206.1 / 92904 / C02043 / HMDB00671
166 / Indolepropionate / Amino Acid / Tryptophan Metabolism / 2795 / 188.2 / 3744 / NA / HMDB02302
167 / Inosine / Nucleotide / Purine Metabolism, Xanthine/Inosine containing / 1680 / 269 / 6021 / C00294 / HMDB00195
168 / Isobar: glucose, fructose, mannose,etc. / Carbohydrate / Fructose, Mannose and Galactose Metabolism / 708 / 179.2 / NA / NA / NA
169 / Isobar: glucuronate, galacturonate / Xenobiotics / Food Component/Plant / 643 / 193.1 / NA / NA / NA
170 / isobutyrylcarnitine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1941 / 232.2 / 168379 / NA / HMDB00736
171 / Isobutyrylglycine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2036 / 146.1 / 10855600 / NA / HMDB00730
172 / Isoleucine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1614 / 132.1 / 6306 / C00407 / HMDB00172
173 / Isoleucylglycine / Peptide / Dipeptide / 1732 / 189.2 / 342532 / NA / NA
174 / Isovalerate / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1623 / 101.2 / 10430 / C08262 / HMDB00718
175 / isovalerylcarnitine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2533 / 246.2 / 6426851 / NA / HMDB00688
176 / Isovalerylglycine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2665 / 160.1 / 546304 / NA / HMDB00678
177 / Kynurenine / Amino Acid / Tryptophan Metabolism / 1902 / 209.1 / 161166 / C00328 / HMDB00684
178 / Lactate / Carbohydrate / Glycolysis, Gluconeogenesis,PyruvateMetabolism / 670 / 89.1 / 612 / C00186 / HMDB00190
179 / laurate (12:0) / Lipid / Medium Chain Fatty Acid / 5288 / 199.3 / 3893 / C02679 / HMDB00638
180 / Leucine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1674 / 132.2 / 6106 / C00123 / HMDB00687
181 / Leucylglycine / Peptide / Dipeptide / 1800 / 189.2 / 79070 / NA / NA
182 / linoleate (18:2n6) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5533 / 279.3 / 5280450 / C01595 / HMDB00673
183 / linolenate [alpha or gamma; (18:3n3 or 6)] / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5450 / 277.3 / 5280934 / C06426 / HMDB03073
184 / Lysine / Amino Acid / Lysine Metabolism / 603 / 147.2 / 5962 / C00047 / HMDB00182
185 / Malate / Energy / TCA Cycle / 603 / 133.1 / 525 / C00149 / HMDB00156
186 / Maltotetraose / Carbohydrate / Glycogen Metabolism / 965 / 665.1 / 446495 / C02052 / HMDB01296
187 / Maltotriose / Carbohydrate / Glycogen Metabolism / 845 / 502.9 / 439586 / C01835 / HMDB01262
188 / margarate (17:0) / Lipid / Long Chain Fatty Acid / 5733 / 269.3 / 10465 / NA / HMDB02259
189 / Methionine / Amino Acid / Methionine, Cysteine, and Taurine Metabolism / 1252 / 150.1 / 6137 / C00073 / HMDB00696
190 / myristate (14:0) / Lipid / Long Chain Fatty Acid / 5439 / 227.3 / 11005 / C06424 / HMDB00806
191 / myristoleate (14:1n5) / Lipid / Long Chain Fatty Acid / 5338 / 225.3 / 5281119 / C08322 / HMDB02000
192 / N-(2-furoyl)glycine / Xenobiotics / Food Component/Plant / 2076 / 170.1 / 21863 / NA / HMDB00439
193 / N-acetyl-beta-alanine / Nucleotide / Pyrimidine Metabolism, Uracil containing / 1460 / 132.1 / 76406 / C01073 / NA
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
194 / N-acetylcarnosine / Peptide / Dipeptide Derivative / 1145 / 269.2 / 9903482 / NA / HMDB12881
195 / N-acetylglycine / Amino Acid / Glycine, Serine and Threonine Metabolism / 735 / 116.1 / 10972 / NA / HMDB00532
196 / N-acetylisoleucine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 3370 / 174.1 / 2802421 / NA / NA
197 / N-delta-acetylornithine / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 836.2 / 175.1 / 9920500 / NA / NA
198 / N-formylmethionine / Amino Acid / Methionine, Cysteine, and Taurine Metabolism / 1541 / 176.1 / 439750 / C03145 / HMDB01015
199 / N-methylpipecolate / Xenobiotics / Chemical / 1142 / 144.2 / 11862129 / NA / NA
200 / N-methylproline / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 833 / 130.1 / 557 / NA / NA
201 / N-oleoyltaurine / Lipid / Endocannabinoid / 5599.9 / 388.3 / 6437033 / NA / NA
202 / N-palmitoyltaurine / Lipid / Endocannabinoid / 5556.8 / 362.4 / NA / NA / NA
203 / N-stearoyltaurine / Lipid / Endocannabinoid / 5785.9 / 390.3 / 168274 / NA / NA
204 / N1-methylguanosine / Nucleotide / Purine Metabolism, Guanine containing / 1850 / 298.1 / 96373 / NA / HMDB01563
205 / N2,N2-dimethylguanosine / Nucleotide / Purine Metabolism, Guanine containing / 2157 / 312.1 / 92919 / NA / HMDB04824
206 / N4-acetylcytidine / Nucleotide / Pyrimidine Metabolism, Cytidine containing / 2030 / 286.1 / 107461 / NA / HMDB05923
207 / N6-acetyllysine / Amino Acid / Lysine Metabolism / 1134 / 189.1 / 92832 / C02727 / HMDB00206
208 / N6-carbamoylthreonyladenosine / Nucleotide / Purine Metabolism, Adenine containing / 2656 / 413 / 161466 / NA / HMDB41623
209 / nonadecanoate (19:0) / Lipid / Long Chain Fatty Acid / 6073 / 297.3 / 12591 / C16535 / HMDB00772
210 / O-sulfo-L-tyrosine / Xenobiotics / Chemical / 1006.1 / 260.1 / 514186 / NA / NA
211 / Octadecanedioate / Lipid / Fatty Acid, Dicarboxylate / 5033 / 313.3 / 70095 / NA / HMDB00782
212 / octanoylcarnitine / Lipid / Fatty Acid Metabolism(AcylCarnitine) / 4100 / 288.3 / 123701 / C02838 / HMDB00791
213 / oleate (18:1n9) / Lipid / Long Chain Fatty Acid / 5660 / 281.3 / 445639 / C00712 / HMDB00207
214 / Oleoylcarnitine / Lipid / Fatty Acid Metabolism(AcylCarnitine) / 5202 / 426.4 / 6441392 / NA / HMDB05065
215 / Ornithine / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 598 / 133.1 / 6262 / C00077 / HMDB03374
216 / p-cresol sulfate / Amino Acid / Phenylalanine and Tyrosine Metabolism / 2896 / 187.1 / 4615423 / C01468 / HMDB11635
217 / p-cresol-glucuronide / Amino Acid / Phenylalanine and Tyrosine Metabolism / 3331 / 302 / 154035 / NA / HMDB11686
218 / palmitate (16:0) / Lipid / Long Chain Fatty Acid / 5619 / 255.3 / 985 / C00249 / HMDB00220
219 / palmitoleate (16:1n7) / Lipid / Long Chain Fatty Acid / 5477 / 253.3 / 445638 / C08362 / HMDB03229
220 / palmitoylethanolamide / Lipid / Endocannabinoid / 6416 / 298.4 / 4671 / C16512 / HMDB02100
221 / Palmitoylcarnitine / Lipid / Fatty Acid Metabolism(AcylCarnitine) / 5179 / 400.4 / 461 / C02990 / HMDB00222
222 / Pantothenate / Cofactors, Vitamins / Pantothenate and CoA Metabolism / 2218 / 220.1 / 6613 / C00864 / HMDB00210
223 / pelargonate (9:0) / Lipid / Medium Chain Fatty Acid / 4847 / 157.2 / 8158 / C01601 / HMDB00847
224 / penicillin G / Xenobiotics / Drug / 3848 / 333.2 / 5904 / C05551 / HMDB15186
225 / pentadecanoate (15:0) / Lipid / Long Chain Fatty Acid / 5522 / 241.3 / 13849 / C16537 / HMDB00826
226 / phenol sulfate / Amino Acid / Phenylalanine and Tyrosine Metabolism / 2150 / 173.1 / 74426 / C02180 / HMDB60015
227 / Phenylacetate / Amino Acid / Phenylalanine and Tyrosine Metabolism / 2127 / 135.1 / 999 / C07086 / HMDB00209
228 / phenylacetylcarnitine / Amino Acid / Phenylalanine and Tyrosine Metabolism / 2655 / 280.1543 / NA / NA / NA
229 / phenylacetylglutamine / Amino Acid / Phenylalanine and Tyrosine Metabolism / 2868 / 265.2 / 92258 / C04148 / HMDB06344
230 / Phenylacetylglycine / Amino Acid / Phenylalanine and Tyrosine Metabolism / 2377 / 192.1 / 68144 / C05598 / HMDB00821
231 / Phenylalanine / Amino Acid / Phenylalanine and Tyrosine Metabolism / 2056 / 166.1 / 6140 / C00079 / HMDB00159
232 / Phosphate / Energy / Oxidative Phosphorylation / 627 / 97.1 / 1061 / C00009 / HMDB01429
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
233 / Pipecolate / Amino Acid / Lysine Metabolism / 1120 / 130.1 / 849 / C00408 / HMDB00070
234 / pregnanediol-3-glucuronide / Lipid / Steroid / 5136.9 / 495.4 / 123796 / NA / NA
235 / pro-hydroxy-pro / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 960 / 229.2 / 11673055 / NA / HMDB06695
236 / Proline / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 796 / 116.1 / 145742 / C00148 / HMDB00162
237 / Propionylcarnitine / Lipid / Fatty Acid Metabolism (also BCAA Metabolism) / 1589 / 218.2 / 107738 / C03017 / HMDB00824
238 / Propionylglycine / Lipid / Fatty Acid Metabolism (also BCAA Metabolism) / 966 / 130.1 / 98681 / NA / HMDB00783
239 / Pseudouridine / Nucleotide / Pyrimidine Metabolism, Uracil containing / 1104 / 243.1 / 15047 / C02067 / HMDB00767
240 / Pyridoxate / Cofactors, Vitamins / Vitamin B6 Metabolism / 2210 / 182.1 / 6723 / C00847 / HMDB00017
241 / Pyroglutamine / Amino Acid / Glutamate Metabolism / 764 / 129.2 / 134508 / NA / NA
242 / S-methylcysteine / Amino Acid / Methionine, Cysteine, and Taurine Metabolism / 869.1 / 136 / 24417 / NA / HMDB02108
243 / S-methylglutathione / Amino Acid / Glutathione Metabolism / 1610 / 322.1 / 3605667 / C11347 / NA
244 / Salicylate / Xenobiotics / Drug / 2226 / 137.1 / 338 / C00805 / HMDB01895
245 / sebacate (decanedioate) / Lipid / Fatty Acid, Dicarboxylate / 1778 / 201.2 / 5192 / C08277 / HMDB00792
246 / Serine / Amino Acid / Glycine, Serine and Threonine Metabolism / 674 / 106.1 / 5951 / C00065 / HMDB00187
247 / Serotonin / Amino Acid / Tryptophan Metabolism / 1660 / 177.1 / 5202 / C00780 / HMDB00259
248 / Stachydrine / Xenobiotics / Food Component/Plant / 860 / 144.1 / 115244 / C10172 / HMDB04827
249 / stearate (18:0) / Lipid / Long Chain Fatty Acid / 5886 / 283.4 / 5281 / C01530 / HMDB00827
250 / stearidonate (18:4n3) / Lipid / Polyunsaturated Fatty Acid (n3 and n6) / 5381 / 275.3 / 5312508 / C16300 / HMDB06547
251 / stearoylcarnitine / Lipid / Fatty Acid Metabolism(AcylCarnitine) / 5300 / 428.4 / 6426855 / NA / HMDB00848
252 / suberate (octanedioate) / Lipid / Fatty Acid, Dicarboxylate / 3603 / 175 / 10457 / C08278 / HMDB00893
253 / Succinate / Energy / TCA Cycle / 618 / 117.1 / 1110 / C00042 / HMDB00254
254 / Taurine / Amino Acid / Methionine, Cysteine, and Taurine Metabolism / 687 / 126.1 / 1123 / C00245 / HMDB00251
255 / taurochenodeoxycholate / Lipid / Primary Bile Acid Metabolism / 5218 / 498.3 / 387316 / C05465 / HMDB00951
256 / Taurocholate / Lipid / Primary Bile Acid Metabolism / 5122 / 514.3 / 6675 / C05122 / HMDB00036
257 / taurodeoxycholate / Lipid / Secondary Bile Acid Metabolism / 5243 / 498.3 / 2733768 / C05463 / HMDB00896
258 / taurolithocholate / Lipid / Secondary Bile Acid Metabolism / 5328 / 482.4 / 10595 / C02592 / HMDB00722
259 / tetradecanedioate / Lipid / Fatty Acid, Dicarboxylate / 3970 / 257.2 / 13185 / NA / HMDB00872
260 / Threonine / Amino Acid / Glycine, Serine and Threonine Metabolism / 713 / 120.1 / 6288 / C00188 / HMDB00167
261 / thromboxane B2 / Lipid / Eicosanoid / 4520 / 369.3 / 5283137 / C05963 / HMDB03252
262 / Tigloylglycine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 2523 / 158.1 / 6441567 / NA / HMDB00959
263 / trans-4-hydroxyproline / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 705 / 132.1 / 5810 / C01157 / HMDB00725
264 / trans-urocanate / Amino Acid / Histidine Metabolism / 1119 / 139.1 / 736715 / C00785 / HMDB00301
265 / Tricarballylate / Energy / TCA Cycle / 592 / 175 / 14925 / C19806 / HMDB31193
266 / Tryptophan / Amino Acid / Tryptophan Metabolism / 2445 / 205.1 / 6305 / C00078 / HMDB00929
267 / tyrosine / Amino Acid / Phenylalanine and Tyrosine Metabolism / 1516 / 182.1 / 6057 / C00082 / HMDB00158
268 / undecanedioate / Lipid / Fatty Acid, Dicarboxylate / 4845 / 234 / 15816 / NA / HMDB00888
269 / undecanoate (11:0) / Lipid / Medium Chain Fatty Acid / 5207 / 185.2 / 8180 / C17715 / HMDB00947
270 / Urate / Nucleotide / Purine Metabolism, Xanthine/Inosine containing / 769 / 167.1 / 1175 / C00366 / HMDB00289
271 / Urea / Amino Acid / Urea cycle; Arginine and Proline Metabolism / 716 / 121.2 / 1176 / C00086 / HMDB00294
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
272 / Uridine / Nucleotide / Pyrimidine Metabolism, Uracil containing / 1430 / 243.1 / 6029 / C00299 / HMDB00296
273 / Valerate / Lipid / Short Chain Fatty Acid / 1774 / 101.2 / 7991 / C00803 / HMDB00892
274 / Valerylglycine / Lipid / Fatty Acid Metabolism(AcylGlycine) / 2824 / 160.1 / 4737557 / NA / HMDB00927
275 / Valine / Amino Acid / Leucine, Isoleucine and Valine Metabolism / 1040 / 118.1 / 6287 / C00183 / HMDB00883
276 / Xanthine / Nucleotide / Purine Metabolism, Xanthine/Inosine containing / 909 / 151.1 / 1188 / C00385 / HMDB00292
277 / Xanthosine / Nucleotide / Purine Metabolism, Xanthine/Inosine containing / 1785 / 285 / 64959 / C01762 / HMDB00299
278 / X – 09789 / 2613 / 153.1 / NA / NA / NA
279 / X – 11334 / 982 / 259.1 / NA / NA / NA
280 / X – 11429 / 1151 / 245.1 / NA / NA / NA
281 / X – 11441 / 3773 / 331.1 / NA / NA / NA
282 / X – 11442 / 3902 / 331.1 / NA / NA / NA
283 / X – 11522 / 4754 / 313.2 / NA / NA / NA
284 / X – 11530 / 4866 / 313.2 / NA / NA / NA
285 / X – 11538 / 4920 / 311.3 / NA / NA / NA
286 / X – 11540 / 5150 / 342.3 / NA / NA / NA
287 / X - 11580 / 1404 / 662.1 / NA / NA / NA
288 / X - 11593 / 790 / 189.2 / NA / NA / NA
289 / X - 11594 / 887 / 610.1 / NA / NA / NA
290 / X - 11617 / 1705 / 495.3 / NA / NA / NA
291 / X - 11640 / 3776 / 377.1 / NA / NA / NA
292 / X - 11641 / 3950 / 325.3 / NA / NA / NA
293 / X - 11704 / 927 / 633.1 / NA / NA / NA
294 / X - 11787 / 1126 / 148.1 / NA / NA / NA
295 / X - 11805 / 1845 / 418.1 / NA / NA / NA
296 / X - 11837 / 2484 / 283.1 / NA / NA / NA
297 / X - 11850 / 3228 / 226.1 / NA / NA / NA
298 / X - 11904 / 3612 / 226 / NA / NA / NA
299 / X - 12156 / 2599 / 231.1 / NA / NA / NA
300 / X - 12212 / 3607 / 229.1 / NA / NA / NA
301 / X - 12214 / 1973 / 242.1 / NA / NA / NA
302 / X - 12216 / 1701 / 228.1 / NA / NA / NA
303 / X - 12230 / 3360 / 217.1 / NA / NA / NA
304 / X - 12254 / 2604 / 240 / NA / NA / NA
305 / X - 12333 / 4535 / 406.1 / NA / NA / NA
306 / X - 12339 / 1055 / 174.1 / NA / NA / NA
307 / X - 12776 / 665 / 119.1 / NA / NA / NA
308 / X - 12940 / 5197 / 563.4 / NA / NA / NA
309 / X - 13068 / 3965 / 353.1 / NA / NA / NA
310 / X - 13069 / 5380 / 225.4 / NA / NA / NA
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
311 / X - 13372 / 5030 / 277.1 / NA / NA / NA
312 / X - 13483 / 1982 / 237.1 / NA / NA / NA
313 / X - 13663 / 5111 / 222.3 / NA / NA / NA
314 / X - 13695 / 2511 / 245 / NA / NA / NA
315 / X - 13722 / 893 / 160.1 / NA / NA / NA
316 / X - 13870 / 995 / 148.2 / NA / NA / NA
317 / X - 13891 / 2716 / 227.1 / NA / NA / NA
318 / X - 15559 / 4418 / 450.2 / NA / NA / NA
319 / X - 15562 / 4686 / 470.1 / NA / NA / NA
320 / X - 15563 / 4749 / 490 / NA / NA / NA
321 / X - 15591 / 1790 / 203.1 / NA / NA / NA
322 / X - 15657 / 5174 / 447.3 / NA / NA / NA
323 / X - 15667 / 2330 / 202.2 / NA / NA / NA
324 / X - 15668 / 3471 / 412.2 / NA / NA / NA
325 / X - 15728 / 3972 / 231.1 / NA / NA / NA
326 / X - 15743 / 4926 / 274.3 / NA / NA / NA
327 / X - 16044 / 3472 / 428.2 / NA / NA / NA
328 / X - 16103 / 659.1 / 99.3 / NA / NA / NA
329 / X - 16130 / 1693.6 / 289.1 / NA / NA / NA
330 / X - 16564 / 2858.5 / 184.1 / NA / NA / NA
331 / X - 16685 / 3779.1 / 399.4 / NA / NA / NA
332 / X - 16774 / 1234.5 / 299.1 / NA / NA / NA
333 / X - 16934 / 4488.8 / 631.1 / NA / NA / NA
334 / X - 16982 / 1622.9 / 191.9 / NA / NA / NA
335 / X - 17145 / 3844.7 / 257.2 / NA / NA / NA
336 / X - 17307 / 2258.5 / 162.1 / NA / NA / NA
337 / X - 17325 / 3542.6 / 186.1 / NA / NA / NA
338 / X - 17354 / 3505.9 / 473.2 / NA / NA / NA
339 / X - 17367 / 2704.1 / 182.2 / NA / NA / NA
340 / X - 17438 / 1986.1 / 245.2 / NA / NA / NA
341 / X - 17626 / 2803.2 / 229.2 / NA / NA / NA
342 / X - 18230 / 4321 / 367.1 / NA / NA / NA
343 / X - 18482 / 3989 / 277.1 / NA / NA / NA
344 / X - 18554 / 2452.8 / 270 / NA / NA / NA
345 / X - 18572 / 4543.7 / 285.2 / NA / NA / NA
346 / X - 18929 / 3881.1 / 319.2 / NA / NA / NA
347 / X - 19124 / 3431.4 / 457.3 / NA / NA / NA
348 / X - 19126 / 3660.9 / 545.4 / NA / NA / NA
349 / X - 19143 / 3914.3 / 495.3 / NA / NA / NA
No. / Metabolite / Super_ Pathway / Sub-Pathway / RI / Mass / PubChem ID / KEGG / HMDB ID
350 / X - 19144 / 4062.4 / 509.3 / NA / NA / NA
351 / X - 19167 / 2517.7 / 338.1 / NA / NA / NA
352 / X - 19171 / 3440.4 / 231 / NA / NA / NA
353 / X - 19172 / 3495.4 / 389.2 / NA / NA / NA
354 / X - 19174 / 1911.5 / 284.1 / NA / NA / NA
355 / X - 19176 / 1531.1 / 440.2 / NA / NA / NA
356 / X - 19265 / 1045.3 / 784.1 / NA / NA / NA
357 / X - 19401 / 4519.9 / 353.4 / NA / NA / NA
358 / X - 19441 / 2576.2 / 226.1 / NA / NA / NA
359 / X - 19555 / 3781.7 / 357.3 / NA / NA / NA
360 / X - 19703 / 3975.2 / 406.5 / NA / NA / NA
361 / X - 19731 / 3816 / 633.3 / NA / NA / NA
362 / X - 19807 / 656.2 / 93 / NA / NA / NA
363 / X - 19808 / 656.2 / 95 / NA / NA / NA
364 / X - 20615 / 1385 / 305.1 / NA / NA / NA
365 / X - 20849 / 3906.7 / 392.9 / NA / NA / NA
366 / X - 21004 / 1995.7 / 233.2 / NA / NA / NA
367 / X - 21020 / 1060 / 487 / NA / NA / NA
368 / X - 21031 / 1455.5 / 279.1 / NA / NA / NA
369 / X - 21058 / 2479.2 / 197.1 / NA / NA / NA
370 / X - 21203 / 2966.8 / 617.4 / NA / NA / NA
371 / X - 21365 / 1020 / 160.2 / NA / NA / NA

1 In total, 371 metabolites were detected. Out of these 371 metabolites, 94 were unknown metabolites, indicated by a prefix X followed by a number as compound identifier. The unknown metabolites identifiers are unique for each metabolite call.

2Retention index

1