Table 3.
Selected 1 melanoma metabolites, together with their corresponding detected parent ions, adducts and MS/MS fragments, theoretical and experimental m/z, ppm error, retention time (tR), isotopic ratio Relative Standard Deviation (RSD) (%), p value, Fold Change (FC) and reliability score.
| Name | Adducts | Theoretical m/z |
Experimental m/z |
ppm Error | tR (min) | Adducts | MS/MS | Isotopic Ratio RSD (%) |
p Value | FC | Trust Level | ESI |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 8-Hydroxy-deoxyguanosine or Guanosine | M-H | 282.084 | 282.0839 | −1.86 | 1.14 | M+FA-H | 0 | <30% | 1.51E−13 | 0.42 | 4.5 | (-) |
| Malic acid | M-H | 133.014 | 133.0146 | 3.05 | 0.74 | - | 114.91 | <30% | 3.33E−11 | 10.74 | 4 | (-) |
| 7-Hydroxy-6- methyl-8-ribityl lumazine |
M+K-2H | 365.051 | 365.0495 | −2.66 | 1.17 | - | 267.06 | <30% | 1.81E−13 | 0.53 | 4 | (-) |
| beta-Citryl-l- glutamic acid |
M-H | 320.062 | 320.0621 | −0.54 | 0.85 | - | 0 | <30% | 1.29E−08 | 18.93 | 2.5 | (-) |
|
S-pyruvyl glutathione |
M+FA-H | 422.088 | 422.0868 | −1.66 | 0.99 | - | 0 | <30% | 3.92E−08 | 22.79 | 2.5 | (-) |
| Oxidized glutathione | M-H | 611.145 | 611.1432 | −2.40 | 0.99 | - | 0 | <30% | 3.43E−09 | 2.36 | 2.5 | (-) |
| 3-Phenylserine | M + H | 182.0812 | 182.0812 | 0.44 | 0.94 | - | 136, 165, 147 |
<30% | 0.00153 | 2.07 | 7 | (+) |
| Methionine | M+H | 150.0582 | 150.0582 | −0.99 | 0.86 | - | 133, 104 | <30% | 0.00495 | 3.89 | 5.5 | (+) |
| Phenylalanine | M+H | 166.0862 | 166.0862 | −0.13 | 2.05 | - | 120, 149 | <30% | 0.000736 | 1.53 | 5.5 | (+) |
| Niacinamide | M+H | 123.055 | 123.0550 | −2.02 | 1.05 | - | 80 | <30% | 0.00448 | 4.56 | 4 | (+) |
1: AUC = 1, for metabolites identified in negative ion mode and AUC ≥ 0.9, for metabolites identified in positive ion mode.