Table 2.
CCM detected in a patient-derived mouse tumor xenograft.
| Measured m/z | Mass Error (mDa) | Intensity | Molecular formula of carbonyl compound | Compound assignmentsa | Adduct |
|---|---|---|---|---|---|
| 291.2899 | −0.11 | 1.27E+04 | C3H4O2 | Malondialdehydeb; methylglyoxal | di-QDA |
| 314.3166 | 0.03 | 1.90E+03 | C2H5NO | Aminoacetaldehyde | QDA |
| 328.3323 | 0.02 | 5.26E+03 | C3H7NO | Aminoacetone; Aminopropanal; Amino propanone | QDA |
| 329.2798 | −0.03 | 8.33E+04 | C2H2O3 | Glyoxylate | QDA |
| 341.3162 | −0.05 | 3.25E+04 | C4H6O2 | Oxolan-3-one; Diacetyl; Succindialdehyde; Diacetyl; Dimethylglyoxal; Butanedione | QDA |
| 342.3479 | −0.03 | 8.87E+03 | C4H9NO | Aminobutanal | QDA |
| 343.2955 | −0.02 | 3.80E+06 | C3H4O3 | Pyruvateb | QDA |
| 345.3111 | −0.05 | 3.10E+06 | C3H6O3 | Glyceraldehyde; Dihydroxyacetone | QDA |
| 357.3111 | −0.11 | 7.76E+05 | C4H6O3 | Acetoacetateb | QDA |
| 359.2903 | −0.14 | 2.43E+03 | C3H4O4 | Tartronate semialdehyde; Hydroxypyruvate; 2-Hydroxy-3-oxopropanoate | QDA |
| 369.3475 | −0.09 | 3.78E+05 | C6H10O2 | Hydroxycyclohexanone; Adipoin | QDA |
| 372.3219 | −0.18 | 4.75E+03 | C4H7NO3 | Aspartate-semialdehyde; 2-Amino-3-oxobutanoate; Amino-acetoacetate | QDA |
| 375.3216 | −0.09 | 2.83E+05 | C4H8O4 | Tetroses | QDA |
| 386.3376 | −0.11 | 5.65E+04 | C5H9NO3 | Glutamate semialdehyde | QDA |
| 389.3373 | −0.12 | 2.64E+05 | C5H10O4 | Deoxyriboseb | QDA |
| 400.3169 | −0.12 | 3.00E+04 | C5H7NO4 | Ketoglutaramate | QDA |
| 401.3009 | −0.12 | 3.15E+05 | C5H6O5 | α-KGb | QDA |
| 402.3325 | −0.11 | 1.76E+04 | C5H9NO4 | Hydroxyglutamate semialdehyde; 2-Oxo-4-hydroxy-5-aminovalerate | QDA |
| 405.3322 | −0.14 | 1.20E+06 | C5H10O5 | Riboseb; Ribulose; Xylulose; Threo-2-pentulose; Apiose; Arabinose | QDA |
| 406.3063 | −0.16 | 2.44E+04 | C7H5NO3 | 6-Imino-5-oxocyclohexa-1,3-dienecarboxylate | QDA |
| 409.3787 | −0.17 | 8.60E+04 | C9H14O2 | 4-Oxo-nonenal | QDA |
| 411.3943 | −0.16 | 2.90E+05 | C9H16O2 | 4-HNEb | QDA |
| 417.3474 | −0.17 | 1.57E+04 | C10H10O2 | Methoxycinnamaldehyde; Hydroxycinnamoylmethane; Hydroxybenzalacetone; | QDA |
| 419.3267 | −0.17 | 1.61E+05 | C9H8O3 | Phenylpyruvate; Caffeic aldehyde; Dihydroxycinnamaldehyde; Ketohydrocinnamic acid; keto-Phenylpyruvate; 3-Phenyl-2-oxopropanoate; Benzoyl acetate; Ubisemiquinone | QDA |
| 419.3478 | −0.16 | 2.05E+05 | C6H12O5 | Rhamnulose; Fuculose | QDA |
| 422.3376 | −0.15 | 7.60E+04 | C8H9NO3 | Pyridoxal | QDA |
| 425.2773 | −0.18 | 6.10E+05 | C3H7O6P | GAPb; Dihydroxyacetone phosphate | QDA |
| 433.3270 | −0.18 | 2.27E+04 | C6H10O6 | Dehydro-fructose; 2-Keto-3-deoxy-gluconate; 3-Keto-b-galactose; Deoxyglucuronate; galacto-Hexodialdose; 3-Dehydro-2-deoxy-gluconate; 2-Dehydro-3-deoxy-gluconate;2-Keto-3-deoxy-gluconate; 3-Keto-β-galactose; 5-Dehydro-2-deoxy-gluconate; 2-Dehydro-3-deoxy-galactonate | QDA |
| 435.3216 | −0.15 | 4.01E+05 | C9H8O4 | Hydroxyphenylpyruvate | QDA |
| 435.3427 | −0.12 | 1.60E+07 | C6H12O6 | Glucoseb, Hexose | QDA |
| 437.3736 | −0.22 | 4.29E+04 | C10H14O3 | Iridotrial; 5-oxo-7-decynoic acid | QDA |
| 439.3892 | −0.23 | 3.53E+05 | C10H16O3 | Isopropenyl oxoheptanoate; 4,5-Dihydro-5,5-dimethyl-4-(3-oxobutyl)furan-2(3H)-one | QDA |
| 443.3477 | −0.24 | 1.17E+04 | C8H12O5 | Oxosuberate; Oxooctanedionate | QDA |
| 447.3063 | −0.21 | 2.80E+06 | C6H8O7 | 2-Dehydro-3-deoxy-D-glucarate; 5-Dehydro-4-deoxy-D-glucara | QDA |
| 449.3219 | −0.24 | 1.14E+05 | C6H10O7 | Galacturonic acidb; Iduronic acid; 3-Dehydro-gulonate; Keto-gluconate; Glucuronic acid; 2-Dehydro-galactonate; 2-Dehydro-idonate; 2-Dehydro-idonic acid; Sorbosonate; Sorbosonic acid; Ketoidonate; Ketoidonic acid; 2-Keto-gluconic acid; Dehydro-gluconate | QDA |
| 455.2878 | −0.31 | 6.90E+03 | C4H9O7P | Erythrose phosphate; Tetrose phosphate | QDA |
| 461.3219 | −0.25 | 1.75E+05 | C7H10O7 | Unknown | QDA |
| 465.3168 | −0.22 | 7.65E+05 | C6H10O8 | Unknown | QDA |
| 469.3034 | −0.29 | 7.38E+03 | C5H11O7P | Deoxy-xylulose 5-phosphate | QDA |
| 475.3892 | −0.25 | 1.15E+04 | C13H16O3 | Flossonol | QDA |
| 476.3692 | −0.23 | 4.90E+05 | C8H15NO6 | N-Acetyl-mannosamine | QDA |
| 479.3268 | −0.07 | 2.60E+03 | C14H8O3 | Hydroxyanthraquinone | QDA |
| 479.3324 | −0.25 | 1.57E+06 | C7H12O8 | O-Carboxy-D-glucose | QDA |
| 479.3590 | −0.14 | 4.59E+03 | C10H12N2O4 | Hydroxykynurenine | QDA |
| 490.3151c | −0.04 | 7.52E+05 | C5H11O8P | Ribose phosphateb; pentose phosphate | QDA |
| 492.3640 | −0.32 | 9.47E+04 | C8H15NO7 | N-glycolyl-D-mannosamine | QDA |
| 495.5245 | −0.31 | 1.36E+03 | C16H32O | Hexadecanal | QDA |
| 497.4673 | −0.37 | 4.49E+03 | C14H26O3 | 3-Oxotetradecanoate | QDA |
| 502.3038 | −0.25 | 1.26E+03 | C8H10NO6P | Pyridoxal phosphateb | QDA |
| 515.3089 | −0.29 | 3.78E+05 | C6H13O9P | Hexose-phosphate | QDA |
| 520.3602 | −0.41 | 3.85E+03 | C10H11N5O4 | Dehydroadenosine | QDA |
| 523.3585 | −0.37 | 4.54E+04 | C9H16O9 | 2(α-D-Mannosyl)-D-glycerate | QDA |
| 529.3243 | −0.50 | 2.14E+03 | C7H15O9P | 1-Deoxy-altro-heptulose 7-phosphate | QDA |
| 553.5299 | −0.37 | 4.07E+03 | C18H34O3 | Oxostearate | QDA |
| 556.3353 | −0.43 | 4.06E+04 | C8H16O9NP | N-acetyl-D-glucosamine 6-phosphate; N-acetyl-D-mannosamine 6-phosphate | QDA |
| 564.3851 | −0.41 | 1.21E+05 | C11H19NO9 | N-acetylneuraminic acid | QDA |
| 577.4933 | −0.63 | 5.75E+03 | C19H30O4 | Rapanone; Decylubiquinone;2,3-Dimethoxy-5-methyl-6-decyl-benzoquinone | QDA |
| 580.3799 | −0.49 | 3.50E+04 | C11H19NO10 | N-Glycolylneuraminic acid | QDA |
| 597.3953 | −0.44 | 3.91E+06 | C12H22O11 | 3-β-Galactopyranosyl glucose; kojibiose; turanose | QDA |
| 613.4576 | 0.12 | 2.84E+05 | C21H26O5 | Unknown | QDA |
| 622.4278 | 0.44 | 2.81E+03 | C14H25NO10 | 2-Acetamido-2-deoxy-6-O-a-fucopyranosyl-glucose; 3-O-fucopyranosyl-2-acetamido-2-deoxyglucopyranose; N-Acetyl-6-O-fucosyl-glucosamine | QDA |
| 638.4217 | −0.56 | 1.56E+04 | C14H25NO11 | Poly-N-acetyllactosamine | QDA |
| 759.4478 | −0.72 | 2.45E+06 | C18H32O16 | Galactosyllactose | QDA |
| 800.4743 | −0.72 | 4.15E+03 | C20H35NO16 | Lacto-N-triaose | QDA |
| 814.3504 | −0.76 | 1.95E+05 | C15H23N5O14P2 | ADP riboseb | QDA |
| 921.5005 | −0.80 | 5.72E+05 | C24H42O21 | Glycogen (G4) | QDA |
a:
All compounds were assigned based on their molecular formulae determined by the exact mass acquired from FTMS, the isotopic distributions, and the number of carbonyls present according to the QDA derivatization.
b:
Compounds were further confirmed by using standards and MS/MS.
c:
The M+0 was not detected and M+5 was detected as major isotopologue species which was reported here.