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Table 3 LC-MS characteristics (retention time, m/z ratio) and fold changes of the metabolic features isolated by multivariate and/or univariate analysis (FDR ≤ 0.05) in the pilot and validation study

From: Serum metabolic profiling identified a distinct metabolic signature in patients with idiopathic pulmonary fibrosis – a potential biomarker role for LysoPC

Study Compound ID Potential ID [adduct] Ionisation m/z RT (min) Fold change IPF/Healthy FDR (Univariate) Multivariate
Pilot
Validation
5.94_332.2423m/z
5.94_332.2419m/z
3-hydroxydecanoyl
carnitine [M+H]+
ESI+ 332.2423
332.2419
5.94
5.94
4.0
25.9
0.047
0.003
no
no
Pilot
Validation
9.59_511.3269n
9.59_511.3259n
LysoPC
[M+H]+, [M+Na]+,
[M+K]+
ESI+ 512.3342
512.3332
9.59
9.59
1.9
1.9
0.037
0.008
yes
yes
Pilot
Validation
9.59_496.3026m/z
9.58_496.3029m/z
LysoPC
[M-CH3]-
ESI- 496.3026
496.3029
9.59
9.59
1.6
2.0
0.11
4.87 10−4
yes
yes
Pilot
Validation
9.59_556.3248m/z
9.59_556.3245m/z
LysoPC
[M+CHOO]-
ESI- 556.3248
556.3245
9.59
9.59
1.9
2.1
0.048
5.19 10−4
yes
yes
Pilot
Validation
2.43_267.0728m/z
2.38_267.0737m/z
Inosine
[M-H]-
ESI- 267.0728
267.0737
2.43
2.38
1.8
0.7
0.22
0.044
yes
yes
Pilot
Validation
8.77_370.1807n
8.38_369.1738m/z
Androsterone
sulfate [M-H]
ESI- 369.1734
369.1738
8.77
8.38
0.4
0.3
0.22
0.03
yes
yes
Pilot
Validation
0.88_195.8107m/z
0.65_195.8115m/z
  ESI- 195.8107
195.8115
0.88
0.65
0.8
0.9
0.25
0.02
yes
yes
Pilot
Validation
0.88_197.8076m/z
0.65_197.8090m/z
  ESI- 197.8076
197.8090
0.88
0.65
0.8
0.9
0.23
0.02
yes
yes
Pilot
Validation
0.88_199.8045m/z
0.65_199.8057m/z
  ESI- 199.8045
199.8057
0.88
0.65
0.8
0.9
0.24
0.03
yes
yes
Pilot
Validation
8.57_371.1879m/z
8.57_371.1879m/z
  ESI- 371.1879
371.1889
8.57
8.60
0.3
0.2
0.24
0.04
yes
no