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. 2023 Jul 20;13(7):865. doi: 10.3390/metabo13070865

Table 1.

Intracellular metabolites significantly correlated with doxorubicin treatment across drug-sensitive and drug-resistant cell lines.

Metabolite (Name_Ontology Level_Retention Time_Mass) MDA-MB-231 DOX-RES-50 DOX-RES-100
Correlation p-Value Correlation p-Value Correlation p-Value
Methylthioadenosine_OL1_4.92_297.0893 n −0.81 0.00001554 −0.72 0.0003888 −0.68 0.0010676
N-Acetylmethionine_OL1_4.71_191.0610 n −0.77 0.00007602 −0.50 0.023791 −0.33 0.15296
Anthranilate_OL1_5.84_137.0474 n −0.76 0.00009184 0.15 0.53421 −0.27 0.24814
12-Hydroxydodecanoic Acid_OL2b_5.12_261.1439 m/z −0.76 0.00011148 −0.30 0.19307 0.29 0.21246
2-Octenedioic Acid_OL2b_1.44_137.0594 m/z −0.74 0.00019629 −0.31 0.17985 −0.37 0.11085
Indoleacrylic Acid_OL2b_4.34_187.0632 n −0.74 0.00020622 −0.35 0.13308 −0.50 0.023743
2-Aminocaprylic Acid_OL1_6.37_160.1329 m/z −0.72 0.00037329 −0.39 0.088065 −0.49 0.029253
Adenosine 2′,3′-Cyclic Phosphate_OL2b_2.91_330.0592 m/z 0.71 0.00047735 0.21 0.37223 0.83 0.00000680
Trans-3-Hydroxycinnamate_OL2b_1.56_164.0473 n −0.70 0.00053789 −0.42 0.062772 −0.44 0.051265
Pyridoxine_OL1_1.27_169.0735 n −0.70 0.00054082 0.09 0.70269 0.06 0.79124
Spermidine_OL2b_3.42_146.1649 m/z −0.68 0.00099902 −0.14 0.54993 0.16 0.5026
Cytidine_OL1_0.69_243.0848 n 0.67 0.0013015 0.18 0.44717 0.16 0.50397
Threonine_OL2a_0.67_158.0211 m/z −0.66 0.0015141 −0.47 0.037284 −0.37 0.10919
2-Octenedioic Acid_OL2b_3.72_172.0730 n −0.66 0.0016946 −0.34 0.13976 0.30 0.19228
5-Hydroxyindoleacetate_OL2b_2.91_191.0575 n −0.66 0.001717 −0.28 0.23609 −0.20 0.38949
Indoleacetaldehyde_OL1_4.34_160.0754 m/z −0.65 0.0017981 −0.15 0.5315 −0.26 0.27521
N-Acetylaspartate_OL2a_0.83_198.0368 m/z 0.65 0.0018161 0.27 0.2445 0.43 0.059134
Leucine_OL1_1.70_131.0944 n −0.65 0.0019876 −0.38 0.097942 −0.41 0.071259
Hydroxyphenyllactate_OL1_4.59_205.0468 m/z −0.65 0.0020371 −0.23 0.33412 −0.44 0.05153
Indoleacetaldehyde_OL2b_2.46_159.0682 n −0.63 0.0030782 0.06 0.78868 0.06 0.78725
Octanoyl-L-Carnitine_OL1_9.20_288.2162 m/z −0.63 0.0031425 −0.42 0.067438 −0.25 0.29713
Isoleucyl-Leucine_OL2b_5.43_245.1852 m/z −0.62 0.0035538 −0.66 0.0016847 −0.08 0.73277
L-Tryptophan_OL1_4.34_204.0897 n −0.62 0.0036778 −0.24 0.30013 −0.38 0.1017
L-Phenylalanine_OL1_3.22_165.0787 n −0.61 0.0042322 −0.48 0.033566 −0.54 0.014204
Deoxyadenosine_OL2b_3.57_252.1084 m/z −0.60 0.0048732 −0.20 0.39106 −0.29 0.22223
L-Methionine_OL2a_1.07_172.0400 m/z −0.59 0.0057758 −0.37 0.11265 −0.25 0.28305
Pantothenate_OL1_4.04_219.1102 n −0.58 0.0068454 0.12 0.60768 0.24 0.31459
Trans-Cinnamic Acid_OL2b_3.24_148.0522 n −0.58 0.0069352 −0.35 0.12974 −0.42 0.063941
Pyridoxal_OL2b_2.81_150.0548 m/z −0.58 0.0079745 0.22 0.36202 0.07 0.77067
Leucyl-Leucine_OL1_5.89_245.1852 m/z −0.57 0.0083982 −0.34 0.14013 −0.28 0.23375
Indole-3-Aldehyde_OL2b_4.34_146.0599 m/z −0.56 0.0094943 −0.24 0.31034 −0.33 0.15284
2-Octenedioic Acid_OL2a_6.83_195.0622 m/z 0.56 0.010025 −0.17 0.47878 −0.38 0.093781
N-Acetylaspartate_OL1_1.11_175.0478 n 0.54 0.013375 0.61 0.0046458 0.50 0.025329
Spermidine_OL2a_0.65_145.1575 n −0.54 0.013553 −0.14 0.56286 0.05 0.82905
Phenylacetylglycine_OL1_5.92_193.0737 n −0.54 0.014787 0.16 0.48874 0.15 0.5273
Dodecenoylcarnitine_OL1_11.80_342.2630 m/z −0.53 0.015577 −0.39 0.087782 −0.09 0.70138
Indole-3-Ethanol_OL2b_4.34_144.0806 m/z −0.52 0.017664 −0.22 0.34956 −0.26 0.26126
Guanine_OL2b_3.62_152.0563 m/z −0.51 0.020217 −0.21 0.36735 −0.18 0.45806
L-Tyrosine_OL2b_3.37_182.0807 m/z −0.51 0.020866 −0.09 0.70388 −0.20 0.40599
Threonine_OL1_1.07_102.0548 m/z −0.51 0.021699 0.14 0.56117 −0.14 0.56762
Butenylcarnitine_OL2a_2.71_262.1642 m/z −0.51 0.022923 0.17 0.47043 0.35 0.126
Creatine_OL2a_0.51_263.1455 m/z −0.50 0.024141 0.39 0.093473 0.85 0.00000202
5-Oxoproline_OL2b_0.77_129.0424 n −0.49 0.026792 −0.10 0.68462 −0.04 0.85349
S-Adenosylhomocysteine_OL1_2.09_384.1212 n −0.48 0.030318 0.21 0.38359 −0.07 0.75567
Propionyl-L-Carnitine_OL1_2.09_218.1387 m/z −0.48 0.033559 0.34 0.1442 0.15 0.52079
Trigonelline_OL2b_5.41_138.0546 m/z 0.47 0.035034 −0.35 0.12744 −0.02 0.93339
Creatine_OL2a_0.49_132.0766 m/z −0.47 0.036563 0.43 0.055497 0.82 0.00000987
L-Phenylalanine_OL2a_3.22_331.1643 m/z −0.47 0.0368 −0.38 0.10306 −0.51 0.022902
N-Acetylhistidine_OL2b_2.24_198.0872 m/z −0.46 0.039432 0.28 0.23266 −0.02 0.92921
Spermidine_OL2a_0.49_73.5862 m/z −0.46 0.040849 0.10 0.66657 0.22 0.35548
Pantetheine_OL2b_9.30_261.1260 m/z 0.46 0.041443 −0.08 0.74182 0.18 0.43803
Acetyl-Dl-Carnitine_OL1_1.01_204.1229 m/z −0.46 0.041794 −0.16 0.49485 0.13 0.57551
1-Aminocyclopropanecarboxylic Acid_OL2a_0.77_84.0443 m/z −0.46 0.043552 −0.02 0.93018 0.00 0.99278
Hexanoylcarnitine_OL1_6.23_260.1850 m/z −0.45 0.047391 −0.24 0.2993 0.19 0.4278
4-Acetamidobutanoic Acid_OL2b_3.37_146.0809 m/z −0.41 0.075098 0.51 0.020527 0.38 0.099942
Hexanoylcarnitine_OL1_6.53_260.1850 m/z −0.40 0.079541 −0.33 0.15004 −0.55 0.011742
Maleic Acid_OL2a_1.11_134.0445 m/z 0.39 0.087469 0.52 0.017879 0.41 0.074901
Glutamyl-Valine_OL2b_3.72_247.1284 m/z −0.39 0.090678 0.39 0.090925 0.53 0.016339
2-Hydroxytetradecanoic Acid_OL2a_14.99_227.1998 m/z 0.38 0.099925 −0.06 0.81747 0.51 0.021926
Acetyl-DL-Carnitine_OL1_0.71_203.1156 n −0.36 0.11621 0.46 0.039795 0.00 0.99876
Butanoylcarnitine_OL1_3.64_231.1467 n −0.34 0.14514 0.41 0.072478 0.48 0.032961
Glycoursodeoxycholic Acid_OL2b_14.05_449.3136 n −0.32 0.16414 0.47 0.037037 −0.09 0.71422
Sorbitol_OL1_0.65_182.0786 n 0.30 0.19459 −0.07 0.78117 0.47 0.037825
Betaine_OL2a_0.67_140.0680 m/z −0.30 0.20182 −0.56 0.01107 −0.03 0.90492
Cadaverine_OL2a_0.83_102.1150 m/z −0.30 0.20579 0.16 0.49012 0.55 0.011389
2-Methylbutyroylcarnitine_OL1_4.84_246.1696 m/z −0.28 0.23419 0.55 0.012568 0.38 0.095206
Tetradecenoyl-L-Carnitine_OL1_12.82_370.2941 m/z −0.27 0.24147 −0.61 0.0043994 0.00 0.99629
Creatinine_OL1_0.67_136.0479 m/z 0.27 0.24167 0.20 0.38662 0.45 0.046976
Citric Acid_OL2a_0.98_176.0083 m/z −0.27 0.25513 0.27 0.24076 −0.45 0.048451
Spermine_OL2b_1.97_202.2156 n −0.25 0.27928 0.17 0.48187 0.49 0.028223
7-Ketodeoxycholic Acid_OL2b_15.51_406.2712n 0.25 0.28049 −0.22 0.34463 −0.47 0.038013
Indolelactic Acid_OL1_7.14_205.0735 n −0.25 0.28598 −0.26 0.26977 −0.68 0.00088093
2-Hydroxytetradecanoic Acid_OL2a_15.04_283.1663 m/z 0.25 0.29295 −0.12 0.60035 0.55 0.012847
Glutarate_OL1_2.66_115.0388 m/z −0.24 0.30605 0.52 0.018071 0.55 0.011919
Cytosine_OL1_1.04_112.0503 m/z 0.22 0.34136 0.83 0.00000607 0.61 0.0043897
B-Nicotinamide Adenine Dinucleotide_OL2a_3.06_333.5691 m/z −0.18 0.44516 0.06 0.81435 0.51 0.02153
Cadaverine_OL2a_0.40_102.1150 m/z −0.18 0.4511 0.21 0.36841 0.59 0.0061138
Xanthine_OL1_1.54_153.0403 m/z −0.15 0.52016 0.69 0.0007609 0.28 0.23164
Creatine_OL1_0.69_131.0693 n 0.04 0.8519 0.25 0.27987 0.46 0.039218
Docosatrienoic Acid_OL2a_16.73_299.2728 m/z 0.00 0.99386 −0.58 0.0073867 0.26 0.27377

Metabolites are named in the following format: metabolite_ontology level_retention time_mass. An “m/z” following the mass denotes an ion mass, whereas an “n” denotes a neutral mass. The names given for each match are based on the names of the reference standards run on our UHPLC-HRMS platform or the names provided in public databases. This method does not necessarily differentiate between some isomeric forms, such as D and L enantiomers. Positive correlation values indicate metabolites that positively correlate with doxorubicin treatment.