TABLE 4.

Metlin and Human Metabolomics Database search results

M + H valueChargeP valueFold changeaRetention time (min)Database search resultbMolecular formulaMass error (ppm)c
492.19616.38E−0551.060Pipotiazine sulfoxideC24H33S2N3O44.1
1,448.43123.80E−065.627VancomycinC66H75Cl2N9O245.0
144.10314.90E−065.627Vancomycin fragmentNAdNA
1,305.34911.96E−046.027Vancomycin fragmentNANA
270.12615.46E−046.781No matchesNANA
314.23318.64E−0930.484No matchesNANA
474.26311.89E−046.643No matchesNANA
522.21616.69E−048.281No matchesNANA
725.15417.07E−1034.280No matchesNANA
795.22522.44E−044.881No matchesNANA
856.20119.61E−057.181No matchesNANA
1,047.32527.46E−045.280No matchesNANA
1,299.40028.81E−055.180No matchesNANA
  • a Fold changes are averages of the three individual measurements and indicate fold increases in nonheated samples.

  • b Search results from both the Metlin and Human Metabolomics databases are included.

  • c Mass difference between the experimentally measured mass and the theoretical mass.

  • d NA, not applicable.