RT, min | Measured mass, Da* | Calculated mass, Da† | Mass error, ppm‡ | Elemental composition | Postulated identity | VIP | Fold change§ |
---|---|---|---|---|---|---|---|
Positive | |||||||
0.79 | 204.1255 | 204.1236 | −9.308 | C9H17NO4 | L-acetylcarnitine | 2.12 | 0.56 |
4.95 | 316.2504 | 316.2488 | −5.0593 | C17H33NO4 | Decanoylcarnitine | 1.64 | 0.59 |
5.4 | 318.3025 | 318.3008 | −5.3408 | C18H39NO3 | Phytosphingosine | 7.92 | 8.44 |
6.81 | 337.2764 | 337.2743 | −6.2263 | C21H36O3 | Pregnanetriol | 1.70 | 1.37 |
6.37 | 518.3271 | 518.3247 | −4.6303 | C26H48NO7P | LysoPC(18:3(6Z,9Z,12Z)) | 1.83 | 1.33 |
7.19 | 546.3535 | 546.3560 | 4.5758 | C28H52NO7P | LysoPC(20:3(5Z,8Z,11Z)) | 1.53 | 1.13 |
Negative | |||||||
0.82 | 167.0165 | 167.0205 | 23.9497 | C5H4N4O3 | Uric acid | 2.63 | 0.74 |
4.66 | 295.221 | 295.2273 | 21.3399 | C18H32O3 | 9,10-epoxyoctadecenoic acid | 1.85 | 1.36 |
8.56 | 303.2283 | 303.2324 | 13.5212 | C20H32O2 | Arachidonic acid | 3.09 | 0.66 |
7.97 | 327.2312 | 327.2324 | 3.6671 | C22H32O2 | Docosahexaenoic acid | 3.79 | 0.37 |
9.44 | 329.2444 | 329.2481 | 11.2379 | C18H32O3 | Docosapentaenoic acid | 1.95 | 0.41 |
10.06 | 331.2567 | 331.2637 | 21.1316 | C22H36O2 | Adrenic acid | 1.72 | 0.38 |
4.14 | 378.2365 | 378.2409 | 11.6329 | C18H38NO5P | Sphingosine 1-phosphate | 3.99 | 2.04 |
6.13 | 433.2403 | 433.2355 | −11.0793 | C21H39O7P | LPA(18:2(9Z,12Z)/0:0) | 2.35 | 2.36 |
4.90 | 452.2784 | 452.2777 | −1.5477 | C21H44NO7P | LysoPE(0:0/16:0) | 2.47 | 1.47 |
6.36 | 480.3128 | 480.3090 | −7.9115 | C23H48NO7P | LysoPE(18:0/0:0) | 2.49 | 1.64 |
4.54 | 504.3077 | 504.3090 | 2.5778 | C25H48NO7P | LysoPE(0:0/20:2(11Z,14Z)) | 3.19 | 1.14 |
RT = retention time; VIP = variable importance in the projection.
↵* Molecular weight of metabolites from UPLC-MS/MS.
↵† Calculated using the molecular weight calculator in Mass Lynx version 4.1.
↵‡ (Calculated mass − measured mass) ÷ measured mass × 1 000 000.
↵§ Ratio of mean relative amount between the autism and control groups.