Table 1.
Metabolites shown to be significantly different in abundance between placebo diet and medium-chanin TAG diet (MCTD) phases*
| Metabolite names | Molecular formula | M v. P (P) | FDR (M v. P) (P) | LC protocol (ESI mode) | Adduct (detected) | Mass m/z (detected) | Mass m/z (theoretical) | Δppm | Fold change | CV (%) |
|---|---|---|---|---|---|---|---|---|---|---|
| Metabolites higher in abundance during the placebo diet phase | ||||||||||
| Acylcarnitine (16 : 0) | C23H45NO4 | <0·001 | <0·001 | LP (+) | [Met+H] | 400·3432 | 400·3421 | 3 | 1·62 | 17 |
| Acylcarnitine (18 : 1) | C25H47NO4 | <0·001 | 0·005 | LP (+) | [Met+H] | 426·3585 | 426·3578 | 2 | 1·68 | 14 |
| Acylcarnitine (18 : 0) | C25H49NO4 | <0·001 | 0·005 | LP (+) | [Met+H] | 428·3736 | 428·3734 | 0 | 1·43 | 8 |
| LysoPC (18 : 3) | C26H48NO7P | 0·002 | 0·02 | LP (+) | [Met+H] | 518·3243 | 518·3241 | 0 | 1·20 | 19 |
| LysoPC (18 : 2) | C26H50NO7P | <0·001 | 0·005 | LP (+) | [Met+H] | 520·3406 | 520·3393 | 2 | 1·22 | 20 |
| PC (16 : 0/18 : 2) | C42H80NO8P | <0·001 | <0·001 | LP (+) | [Met+H] | 758·5724 | 758·5694 | 4 | 1·24 | 13 |
| PC (16 : 0/18 : 1) | C42H82NO8P | <0·001 | 0·003 | RP (−) | [Met+FA-H] | 804·5747 | 804·5760 | 2 | 1·14 | 2 |
| PC (18 : 0/18 : 2) | C44H84NO8P | <0·001 | 0·012 | RP (−) | [Met+FA-H] | 830·5904 | 830·5917 | 2 | 1·18 | 3 |
| Metabolites higher in abundance during the MCTD phase | ||||||||||
| LysoPC (17 : 0) | C25H52NO7P | <0·001 | 0·013 | RP (−) | [Met+FA-H] | 554·3457 | 554·3463 | 1 | 1·33 | 4 |
| LysoPC (20 : 1) | C28H56NO7P | <0·001 | 0·006 | LP (+) | [Met+H] | 550·3893 | 550·3867 | 5 | 1·43 | 17 |
| LysoPC (22 : 5) | C30H52NO7P | <0·001 | 0·012 | RP (−) | [Met+FA-H] | 614·3457 | 614·3462 | 1 | 2·62 | 6 |
| PC (17 : 0/20 : 4) | C45H82NO8P | 0·002 | 0·032 | RP (−) | [Met+FA-H] | 840·5754 | 840·5760 | 1 | 1·39 | 2 |
| PC (18 : 0/20 : 5) | C46H82NO8P | <0·001 | <0·001 | LP (+) | [Met+H] | 808·5895 | 808·5851 | 5 | 1·44 | 11 |
| PC (18 : 0/20 : 4) | C46H84NO8P | <0·001 | 0·019 | RP (−) | [Met+FA-H] | 854·5901 | 854·5917 | 2 | 1·13 | 3 |
| PC (18 : 0/22 : 6) | C48H84NO8P | <0·001 | <0·001 | LP (+) | [Met+H] | 834·6078 | 834·6007 | 8 | 2·15 | 14 |
| PC (18 : 0/22 : 5) | C48H86NO8P | <0·001 | <0·001 | LP (+) | [Met+H] | 836·6215 | 836·6164 | 6 | 1·90 | 16 |
FDR, false discover rate; M, MCTD phase; P, placebo diet phase; ESI, electrospray ionisation; m/z, mass:charge ratio; Δppm, deviation between measured mass and theoretical mass in ppm calculated; CV (%), CV calculated based on total number of pooled quality control samples acquired during experimental run; P value correction; LP, lipid profiling; Met, metabolite; PC, phosphocholine; RP, reversed phase; FA, formate; UPLC–MS, ultra-performance liquid chromatography-MS.
*Metabolites were detected in ESI+ and ESI− modes using LP-UPLC-MS and RP-UPLC-MS (percentages). Significant metabolites were determined using paired Student’s t test with FDR P value correction (P < 0·05) and identified in UPLC–MS/MS experiments, respectively.