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Table 1 Comparison of detected m/z values for fourteen compounds by AMDORAP, MZmine 2 and XCMS

From: AMDORAP: Non-targeted metabolic profiling based on high-resolution LC-MS

    AMDORAP MZmine 2 XCMS
metabolite formula t heoretical
[M + H] +
observed
m/z
error
ppm
observed
m/z
error
ppm
Observed
m/z
error
ppm
serine C3H7NO3 106.04987 106.04960 -2.55 106.04955 -3.02 106.04958 -2.68
valine C5H11NO2 118.08626 118.08604 -1.78 118.08602 -2.01 118.08422 -17.26
glutamine C5H10N2O3 147.07642 147.07666 1.64 147.07642 0.03 147.14403 459.68
lysine C6H14N2O2 147.11280 147.11277 -0.23 147.11067 -14.49 147.10871 -27.82
glutamic acid C5H9NO4 148.06043 148.06055 0.76 148.06042 -0.09 148.05154 -60.10
methionine C5H11NO2S 150.05833 150.05817 -1.06 150.05818 -0.96 150.04993 -55.93
D-alanyl-D-alanine C6H12N2O3 161.09207 161.09181 -1.59 161.09197 -0.60 161.08698 -31.61
phenylalanine C9H11NO2 166.08626 166.08617 -0.53 166.08618 -0.44 166.08285 -20.50
citrulline C6H13N3O3 176.10297 176.10280 -0.96 176.10281 -0.87 176.11662 77.51
tyrosine C9H11NO3 182.08117 182.08113 -0.21 182.08110 -0.41 182.08119 0.09
tryptophan C11H12N2O2 205.09715 205.09732 0.81 205.06284 -167.29 205.09010 -34.38
pantothenate C9H17NO5 220.11795 220.11798 0.14 220.11414 -17.29 220.12327 24.18
uridine C9H12N2O6 245.07681 245.07692 0.44 245.10884 130.69 245.08308 25.58
methylthioadenosine C11H15N5O3S 298.09684 298.09708 0.80 298.08231 -48.72 298.09719 1.18
  1. Comparison of detected m/z values between AMDORAP, MZmine 2 and XCMS. Seven m/z values obtained by AMDORAP, i.e., serine, valine, lysine, tryptophan, pantothenate, uridine and methylthioadenosine, were closest to the theoretical masses.