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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.
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BMC Bioinformatics

ISSN: 1471-2105

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