| Column | Ionization mode | MW | m/z | RT (min) | Putative annotation | p-valuea | FDR corrected p-valueb | Fold change (FC)c | CID (eV) | MS/MS fragmentation | Identification referenced | VIP |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Cluster 1 | RP | ESI+ | 821.577 | 822.584 | 10.67 | PC(16:0/23:5) | 0.0017 | 0.0226 | −2.06 | 20 | 822.584, 184.074; ESI(−) 40 eV: 806.556, 343.249, 255.233 | MS/MS | 2.24 |
RP | ESI+ | 801.587 | 802.595 | 11.35 | PC(18:0/19:1) | 0.0376 | 0.1316 | −1.98 | 20 | 184.072, 784.5833, 802.594; ESI(−) 40 eV: 295.229, 283.261, 786.565 | MS/MS | 1.30 | |
RP | ESI+ | 204.09 | 205.097 | 2.30 | Tryptophan | 4.22E−04 | 0.0087 | −1.58 | 10 | 188.0698, 146.0599, 144.0806, 130.0613, 132.0788, 159. 0881, 205.0947 | Standard | 0.84 | |
RP | ESI+ | 537.295 | 538.309 | 10.25 | LysoPC(19:0) | 0.0488 | 0.1461 | −1.53 | 20 | 104.106, 501.236, 560.310 [M + Na]+; ESI(−) 20 eV: 522.323, 297.245 | MS/MS | 1.68 | |
Cluster 2 | RP | ESI− | 579.319 | 578.312 | 8.79 | Unknown LysoPC | 0.0103 | 0.0884 | −2.79 | 20 | 293.209, 578.310, 518.291; ESI(+) 20 eV: 104.107, 534.319, 184.074 | MS/MS | 2.08 |
HILIC | ESI− | 88.016 | 87.009 | 1.77 | Unknown metabolite | 0.0427 | 0.1108 | −2.58 | 10 |  44.999, 73.857 | MS/MS | 1.34 | |
RP | ESI+ | 809.592 | 810.599 | 12.64 | PC(18:0/20:4) | 0.0200 | 0.0965 | −2.00 | 40 | 184.073, 86.095; ESI(−) 40 eV: 303.234, 283.265, 794.567 | MS/MS | 1.82 | |
RP | ESI+ | 517.316 | 518.323 | 8.81 | LysoPC(18:3) | 0.0472 | 0.1443 | −1.86 | 40 | 184.072, 104.104, 86.094, 60.082; ESI(−) 20 eV: 502.2945, 277.2162 | MS/MS | 1.47 | |
RP | ESI+ | 499.270 | 500.277 | 9.17 | LysoPE(20:5) | 0.0416 | 0.1376 | −1.64 | 10 | 500.2786, 359.2548; ESI(-) 20 eV: 498.2860, 169.1368, 301.2172 | MS/MS | 1.28 | |
Cluster 3 | RP | ESI+ | 311.319 | 312.326 | 11.01 | Unknown metabolite | 0.0240 | 0.1055 | 2.85 | 20 | 312.326, 57.071, 102.095, 100.075, 214.214, 81.068 | Â MS/MS | 1.88 |
HILIC | ESI− | 189.994 | 188.986 | 0.69 | Pyrocatechol sulfate | 0.0150 | 0.0734 | 2.36 | 40 | 108.024, 79.957, 53.042, 80.965, 109.027 | Pyrocatechol standard | 1.55 | |
HILIC | ESI+ | 246.137 | 247.144 | 1.42 | Hypaphorine | 0.0485 | 0.1719 | 2.17 | 10 | 188.071, 60.081, 146.061, 55.017, 247.206, 144.079, 85.0245, 118.928 | Keller et al. [34] | 1.29 | |
RP | ESI− | 213.009 | 212.002 | 2.43 | Indoxylsulfate | 0.0480 | 0.1870 | 1.78 | 10 | 212.007, 80.966, 132.043 | MID 253 | 1.85 | |
RP | ESI+ | 370.308 | 371.315 | 10.96 | Unknown fatty acyl, either di-(2-ethylhexyl)adipate or dioctyl hexanedioate | 0.0335 | 0.1253 | 1.55 | 10 | 129.0557, 111.0459, 147.0635, 101.0612, 57.0694, 241.1772 | MS/MS | 1.60 | |
RP | ESI+ | 315.277 | 316.285 | 8.7 | Unknown sphingosine, either dehydrophytosphingosine, 6-hydroxysphingosine, or (4OH,8Z,t18:1) sphingosine | 0.0087 | 0.0619 | 1.50 | 40 | 93.071, 43.055, 57.069, 81.070, 69,069, 67.055, 95.048, 77.040 | MID 392 | 0.68 | |
RP | ESI+ | 283.287 | 284.294 | 10.59 | Stearamide | 0.0266 | 0.1108 | 1.28 | 20 | 284.295, 57.070, 102.091, 88.076, 71.085, 43.054 | MID 34494 | 1.73 | |
Cluster 4 | HILIC | ESI+ | 136.039 | 137.046 | 1.43 | Hypoxanthine | 0.0250 | 0.1225 | 1.87 | 20 | 137.046, 119.035, 94.040, 110.035, 55.029, 82.038 | MID 83 | 1.60 |
RP | ESI− | 749.54 | 748.531 | 12.51 | PE(P-18:1/20:4) | 0.0447 | 0.1866 | 1.81 | 20 | 748.526, 303.234; ESI(+) 20 eV: 361.275, 390.2773, 609.529, 750.551 | MS/MS | 1.61 |