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. 2022 Jan 25;12(2):109. doi: 10.3390/metabo12020109

Table 2.

Metabolite information for identified metabolites.

Metabolites 1 Chain Length 2 Identifier 3 Mean m/z 4 Exact m/z 5 Δ 6 % 7 p-Value 8
Acetylcarnitine C2 M204T119 204.123 204.1230 0.0 0.70 4.6 × 10−4
Propionylcarnitine C3 M218T126 218.139 218.1387 −1.4 0.67 3.5 × 10−12
Butyrylcarnitine C4 M232T167_1 232.155 232.1543 −3.0 0.64 2.8 × 10−7
(Iso)valerylcarnitine C5 M246T226 246.170 246.1700 0.0 0.51 1.6 × 10−19
Hexanoylcarnitine C6 M260T289 260.186 260.1856 −1.5 0.69 8.7 × 10−8
Heptanoylcarnitine C7 M274T349 274.201 274.2013 1.1 0.53 2.6 × 10−15
Octanoylcarnitine C8 M288T405 288.217 288.2169 −0.3 0.55 7.4 × 10−12
Nonanoylcarnitine C9 M302T456_2 302.232 302.2326 2.0 0.69 3.6 × 10−9
Decenoylcarnitine C10:1 M314T459 314.232 314.2326 1.9 0.59 8.8 × 10−3
Decanoylcarnitine C10 M316T504 316.248 316.2482 0.6 0.46 7.1 × 10−8
Hydroxyhexadecadiencarnitine C16:2-OH M412T568 412.304 412.3057 4.1 0.64 2.7 × 10−4
Tetradecadiencarnitine C14:2 M368T572 368.279 368.2795 1.4 0.55 7.1 × 10−4
Dodecanoylcarnitine C12 M344T573 344.279 344.2795 1.5 0.59 6.4 × 10−6
Hydroxyhexadecenoylcarnitine C16:1-OH M414T588 414.321 414.3214 1.0 0.64 4.0 × 10−14
Tetradecenoylcarnitine C14:1 M370T591 370.295 370.2952 0.5 0.59 1.3 × 10−7
Hexadecadienoylcarnitine C16:2 M396T601 396.311 396.3108 −0.5 0.55 5.8 × 10−7
Hydroxyhexadecanoyl carnitine C16-OH M416T606 416.337 416.3371 0.2 0.79 3.7 × 10−8
Tetradecenoylcarnitine C14 M372T608 372.311 372.3108 −0.5 0.64 2.9 × 10−8
Linolenylcarnitine C18:3 M422T611 422.327 422.3265 −1.2 0.69 1.9 × 10−6
Hydroxyoctadecanoylcarnitine C18-OH M442T617 442.353 442.3527 −0.7 0.65 2.3 × 10−10
Linoleylcarnitine C18:2 M424T628 424.343 424.3421 −2.1 0.78 1.9 × 10−4
Unidentified Na M307T132 307.122 NA NA 1.59 3.6 × 10−10

1 Putative identities according to MSI [13], 2 number of carbons, saturations, and alcohols on the ester-group on the acylcarnitines, 3 specific identifier for each chromatographic peak, including mass and retention time, 4 mean measured accurate mass for [H]+ over all samples, 5 theoretical monoisotopic mass 6 ppm difference between measured and theoretical mass, 7 % of median of the normalized peak intensities of the intoxication group divided by the positive control group including both training and validation set, and 8 Bonferroni-corrected p-values for the log transformed normalized intensities in the intoxication group vs. positive controls.