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. 2024 Nov 4;29(21):5211. doi: 10.3390/molecules29215211

Table 2.

Discriminant metabolites between GNEM patients and healthy controls, as determined by the OPLS-DA model, along with their corresponding mass spectrometry characteristics. These characteristics were obtained from the negative ionization mode in the mass spectrometry.

Lipid Adduct m/z Experimental m/z
Theoretical 		Δ (ppm) RT
(min)		 Formula DTCCSN2
(Å2)
Theoretical		 DTCCSN2
(Å2)
Measured		 Deviation of CCS Values
(%)		 VIP p Value Regulation in
GNE
FA 14:0 −H− 227.2020 227.2017 1.32 1.19 C14H28O2 149.21 147.32 −1.27 1.58 0.003 ↓
FA 16:0 −H− 255.2341 255.2337 1.56 1.57 C16H32O2 169.9 169.15 −0.44 1.02 0.0004 ↓
FA OH 18:0 −H− 299.2603 299.2592 −1.67 1.33 C18H36O3 191.8 196.50 2.45 1.55 0.0006 ↓
FA 20:4 −H− 303.234 303.233 3.29 1.28 C20H32O2 183.66 186.71 1.66 1.56 0.03 ↓
DHA −H− 327.2347 327.233 3.05 1.43 C22H32O2 190.5 190.52 0.01 1.59 0.04 ↓
Oleyl arachidonate −H− 553.4906 553.4909 −0.53 4.81 C38H66O2 295.15 296.09 0.32 1.27 0.01 ↑
LPE 20:0 −H− 508.3407 508.3409 −0.39 1.7 C25H52NO7P 227.41 227.39 −0.008 1.12 0.003 ↓
LPG 20:1 −H− 537.3202 537.3198 0.74 1.89 C26H51O9P 230.61 230.14 −0.20 1.63 0.03 ↓
LPC 18:0 +CHO2− 568.3604 568.3602 0.35 1.55 C26H54NO7P 248.2 241.54 −2.68 1.15 0.003 ↓
PA 16:1_17:2 −H− 655.4324 655.4344 −3.05 3.25 C36H65O8P 251.3 255.90 1.83 2.00 ns ↑
PA 16:0_21:0 −H− 703.5646 703.5647 −0.14 8.24 C40H81O7P 261.2 258.14 −1.14 1.24 ns ↓
PA 18:0_22:2 −H− 741.5794 741.5804 −1.341 9.11 C43H83O7P 278.8 278.45 −0.13 1.26 ns ↓
PG 12:0_16:1 +CHO2− 709.4303 709.4297 0.84 1.26 C34H65O10P 273.21 272.94 −0.10 2.02 0.0003 ↑
Cer 18:0_22:0 +CHO2− 668.6201 668.6198 0.44 8.56 C40H81NO3 255.98 253.98 0 1.27 0.03 ↑
GlcCer 18:0_16:0 −H− 700.5735 700.5733 0.28 9.74 C40H79NO8 271.04 272.24 0.44 2.02 0.007 ↓
PC 16:0_16:0 +CHO2− 778.5603 778.5604 −0.12 5.31 C40H80NO8P 284.7 284.98 0.1 1.63 0.006 ↓
PC 16:0_18:3 +CHO2− 800.5445 800.5447 −0.24 4.69 C42H78NO8P 284.6 283.16 −0.50 1.12 0.03 ↓
PE 18:0_18:1 −H− 744.5546 744.5549 −0.40 3.39 C41H80NO8P 272.91 273.42 0.19 1.28 ns ↓
PE 16:0_20:4 −H− 722.5135 722.5131 0.55 3.88 C41H74NO7P 261.8 252.11 −3.70 1.03 ns ↑
PE P-18:1_20:4 −H− 748.531 748.5287 3.07 3.95 C43H76NO7P 277.29 283.25 2.15 1.09 0.04 ↑
PE 18:0_20:4 −H− 766.542 766.5392 3.65 4.37 C43H78NO8P 275.9 275.89 −0.003 1.54 0.006 ↑
PE P-20:3_20:4 −H− 772.531 772.5287 2.97 3.77 C45H76NO7P 291.14 295.31 1.43 1.33 0.02 ↑
PE P-20:2_20:4 −H− 774.546 774.5443 2.19 4.57 C45H78NO7P 287.9 292.39 1.55 1.03 ns ↑
SM 16:1_16:0 +CHO2− 719.536 719.5345 2.08 2.47 C37H75N2O6P 267.5 266.35 −0.43 1.27 ns ↓
SM 18:0_16:1 +CHO2− 747.568 747.5658 2.94 3.11 C39H79N2O6P 280.9 280.88 −0.007 1.41 ns ↓
SM d36:1 +CHO2− 775.598 775.5971 1.16 7.27 C41H83N2O6P 286.4 286.37 −0.01 1.22 0.003 ↓

↑ = upregulated; ↓ = downregulated; ns = not significant.