Table 2 Significantly altered metabolites in TNBC vs. healthy controls in the analysis of LC-MS positive mode and LC-MS negative mode.
Class | Subclass | Name | RT | massb | t-test | Fold change* | VIP | Mode |
|---|---|---|---|---|---|---|---|---|
Benzene and substituted derivatives | Benzoic acids and derivatives | Hippuric acid | 5.09 | 179.0580 | 4.E-02 | 0.4 | 1.1 | neg |
Carboxylic acids and derivatives | Amino acids, peptides, and analogues | Creatine | 0.73 | 131.0692 | 5.E-03 | 1.6 | 1.116 | Pos |
L-Leucine | 1.61 | 131.0945 | 1.E-03 | 1.8 | 1.663 | neg | ||
L-Proline | 0.57 | 115.0634 | 4.E-05 | 1.4 | 1.569 | Pos | ||
L-Threonine | 0.69 | 119.0577 | 2.E-04 | 1.4 | 1.452 | Pos | ||
L-Tyrosine | 1.44 | 181.0736 | 2.E-04 | 1.4 | 1.863 | neg | ||
L-Valine | 1.06 | 117.0791 | 5.E-04 | 1.2 | 1.359 | Pos | ||
N-Acetyl-L-Histidine | 0.70 | 197.0802 | 2.E-03 | 1.7 | 1.554 | neg | ||
Pyroglutamic acid | 0.87 | 129.0427 | 3.E-02 | 1.4 | 1.119 | neg | ||
Dihydrofuranes | Furanones | L-Ascorbic acid | 0.75 | 176.0328 | 1.E-05 | 4.3 | 2.137 | neg |
Fatty acyls | Fatty acid esters | Decanoyl-L-carnitine | 7.98 | 315.2412 | 1.E-04 | 0.4 | 1.502 | Pos |
Acetylcarnitine | 0.75 | 203.1156 | 3.E-03 | 0.8 | 1.188 | Pos | ||
L-Octanoylcarnitine | 6.98 | 287.2100 | 5.E-04 | 0.5 | 1.357 | Pos | ||
Propionyl-L-carnitine | 2.07 | 217.1313 | 9.E-03 | 1.6 | 1.039 | Pos | ||
Fatty acids and conjugates | Leucinic acid | 5.44 | 132.0775 | 1.E-02 | 1.6 | 1.269 | neg | |
Oleic Acid | 14.14 | 282.2558 | 4.E-02 | 0.8 | 1.092 | neg | ||
Palmitic acid | 13.98 | 256.2400 | 1.E-03 | 0.7 | 1.636 | neg | ||
Fatty amides | Oleamide | 13.42 | 281.2721 | 3.E-04 | 1.7 | 1.413 | Pos | |
Lineolic acids and derivatives | 9(S)-HODE | 12.11 | 296.2345 | 9.E-05 | 0.4 | 1.958 | neg | |
9(S)-HpOTrE | 10.66 | 310.2137 | 7.E-03 | 0.4 | 1.391 | neg | ||
Linoleic acid | 13.50 | 280.2404 | 4.E-03 | 0.5 | 1.153 | Pos/neg | ||
α-Linolenic Acid | 12.92 | 277.2246 | 6.E-05 | 0.6 | 1.542 | Pos/neg | ||
Glycerolipids | Monoradylglycerols | MG(0:0/24:1/0:0) | 14.15 | 440.3834 | 2.E-04 | 0.4 | 1.875 | neg |
Glycerophospholipids | Glycerophosphates | PA(15:0/0:0) | 13.98 | 393.3095 | 2.E-02 | 0.7 | 1.186 | neg |
PA(20:1/17:1) | 10.88 | 714.5133 | 1.E-05 | 3.0 | 1.679 | Pos | ||
Glycerophosphocholines Glycerophosphoeserines | Glycerophosphocholine | 0.68 | 257.1025 | 2.E-13 | 0.3 | 2.45 | Pos | |
LysoPC(0:0/18:0) | 11.95 | 523.3650 | 1.E-05 | 0.6 | 1.668 | Pos | ||
LysoPC(15:0) | 10.48 | 481.3177 | 2.E-08 | 0.3 | 2.025 | Pos/neg | ||
LysoPC(16:1) | 10.37 | 493.3174 | 8.E-03 | 1.6 | 1.065 | Pos | ||
LysoPC(18:3) | 10.12 | 517.3173 | 7.E-04 | 2.4 | 1.327 | Pos | ||
LysoPC(18:4) | 6.68 | 515.3025 | 9.E-06 | 3.4 | 1.681 | Pos | ||
LysoPC(20:1) | 12.40 | 549.3806 | 2.E-03 | 0.7 | 1.198 | Pos | ||
LysoPC(20:2) | 11.64 | 547.3646 | 2.E-05 | 0.8 | 1.628 | Pos | ||
LysoPC(20:4) | 10.53 | 543.3333 | 1.E-03 | 0.8 | 1.257 | Pos | ||
LysoPC(22:5) | 10.92 | 569.3487 | 2.E-04 | 0.5 | 1.435 | Pos | ||
PC(16:0/3:0) | 11.65 | 551.3571 | 6.E-06 | 0.7 | 2.213 | neg | ||
PC(17:0/0:0) | 12.18 | 509.3470 | 1.E-05 | 0.7 | 2.158 | neg | ||
PC(17:1/18:1) | 13.12 | 771.5719 | 6.E-11 | 3.8 | 2.27 | Pos | ||
PC(20:5/0:0) | 10.48 | 541.3151 | 5.E-04 | 1.8 | 1.353 | Pos | ||
PC(O-12:0/O-1:0) | 11.27 | 439.3042 | 2.E-02 | 0.5 | 1.24 | neg | ||
PC(P-18:1/14:1) | 12.66 | 713.5298 | 1.E-06 | 3.1 | 1.821 | Pos | ||
PS(14:0/20:0) | 8.59 | 763.5292 | 4.E-03 | 0.5 | 1.132 | Pos | ||
PS(19:0/0:0) | 10.31 | 539.3215 | 6.E-03 | 1.9 | 1.407 | neg | ||
PS(20:3/21:0) | 10.95 | 855.5941 | 2.E-03 | 0.5 | 1.564 | neg | ||
PS(22:0/0:0) | 11.85 | 581.3670 | 4.E-02 | 0.5 | 1.09 | neg | ||
PS(22:0/17:2) | 10.86 | 829.5771 | 1.E-02 | 0.5 | 1.301 | neg | ||
PS(O-18:0/0:0) | 10.02 | 511.3281 | 8.E-09 | 3.6 | 2.073 | Pos | ||
PS(O-20:0/20:2) | 13.55 | 829.6129 | 5.E-11 | 4.0 | 2.277 | Pos | ||
Glycerophosphoethanolamines | LysoPE(0:0/18:1) | 11.29 | 479.3005 | 7.E-03 | 1.2 | 1.387 | pos/neg | |
LysoPE(0:0/18:2) | 10.61 | 477.2851 | 4.E-02 | 1.2 | 1.061 | neg | ||
LysoPE(0:0/22:0) | 12.75 | 537.3803 | 3.E-05 | 0.6 | 1.603 | Pos | ||
LysoPE(0:0/22:5) | 10.95 | 527.3004 | 1.E-02 | 1.8 | 1.266 | neg | ||
LysoPE(20:1/0:0) | 11.14 | 507.3312 | 2.E-04 | 0.5 | 1.874 | neg | ||
LysoPE(22:4/0:0) | 10.69 | 529.3158 | 9.E-03 | 0.8 | 1.36 | neg | ||
Glycerophosphoglycerols | PG(10:0/10:0) | 6.76 | 554.3248 | 8.E-05 | 3.5 | 1.518 | Pos | |
PG(16:0/0:0) | 6.55 | 484.2806 | 1.E-05 | 3.4 | 1.655 | Pos | ||
PG(18:1/0:0) | 6.67 | 510.2983 | 7.E-04 | 2.4 | 1.326 | Pos | ||
PG(22:0/18:2) | 11.89 | 830.5975 | 2.E-03 | 3.6 | 1.212 | Pos | ||
PG(22:2/22:2) | 9.02 | 882.6263 | 2.E-04 | 0.2 | 1.454 | Pos | ||
Glycerophosphoglycerophosphoglycerols | CL(18:2) | 12.07 | 1452.9920 | 2.E-13 | 0.0 | 2.453 | Pos | |
CL(20:2) | 10.88 | 1479.0088 | 4.E-03 | 0.1 | 1.134 | Pos | ||
CL(20:3) | 10.22 | 1467.0059 | 7.E-05 | 0.3 | 1.532 | Pos | ||
CL(22:6) | 9.76 | 1544.9748 | 3.E-05 | 0.3 | 1.592 | Pos | ||
Glycerophosphoinositol phosphates | PIP(18:0/18:3) | 6.30 | 940.5063 | 1.E-05 | 4.3 | 2.145 | neg | |
Glycerophosphoinositols | PI(18:3/22:1) | 13.98 | 914.5961 | 6.E-05 | 3.3 | 1.549 | Pos | |
PI(22:0/16:1) | 13.96 | 892.6115 | 5.E-05 | 2.9 | 1.558 | Pos | ||
PI(22:0/18:0) | 10.79 | 922.6567 | 4.E-05 | 0.2 | 1.585 | Pos | ||
Imidazopyrimidines | Purines and purine derivatives | Uric acid | 1.14 | 168.0284 | 1.E-02 | 1.4 | 1.034 | Pos |
Indoles and derivatives | Indolyl carboxylic acids and derivatives | L-Tryptophan | 4.34 | 204.0898 | 4.E-04 | 1.2 | 1.779 | neg |
Lactones | Gamma butyrolactones | Dehydroascorbic acid | 0.75 | 174.0165 | 6.E-04 | 3.2 | 1.749 | neg |
Organonitrogen compounds | Quaternary ammonium salts | Phosphocholine | 10.81 | 183.0662 | 9.E-14 | 0.4 | 2.471 | Pos |
Pyridines and derivatives | Pyridinecarboxylic acids and derivatives | Niacinamide | 1.27 | 122.0477 | 3.E-03 | 1.6 | 1.172 | Pos |
Pyrimidine nucleotides | Pyrimidine deoxyribonucleotides | Deoxyuridine monophosphate (dUMP) | 1.11 | 308.0422 | 9.E-03 | 1.2 | 1.357 | neg |
Steroids and steroid derivatives | Bile acids, alcohols and derivatives | Cholic acid | 9.08 | 408.2869 | 6.E-03 | 5.8 | 1.422 | neg |
Steroids and steroid derivatives | Deoxycholic acid | 10.51 | 392.2922 | 2.E-03 | 2.5 | 1.57 | neg | |
Steroids and steroid derivatives | Hydrosteroids | corticosterone | 12.92 | 346.2111 | 5.E-03 | 0.5 | 1.461 | neg |
Tetrapyrroles and derivatives | Bilirubins | Bilirubin | 6.36 | 584.2638 | 2.E-17 | 0.1 | 2.663 | Pos/neg |
