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Table 1 Characteristics of the putatively identified marker metabolites in liquid chromatography-mass spectrometry analysis

From: A non-targeted metabolite profiling pilot study suggests that tryptophan and lipid metabolisms are linked with ADHD-like behaviours in dogs

Column Ionization mode MW m/z RT (min) Putative annotation CID (eV) MS/MS fragmentation Identification referencea
HILIC ESI+ 231.148 232.155 1.59 Unknown metabolite, putative carnitine 10 232.1531, 85.0290, 173.0782, 95.0856, 60.0803 MS/MS
HILIC ESI+ 136.064 137.071 2.22 1-methylnicotinamide 20 94.0654, 137.0688, 65.0379, 77.0375 MID274
RP ESI+ 189.043 190.050 3.23 Kynurenic acid (KYNA) 10 190.0496, 144.0443, 172.0426 MID5683
HILIC ESI− 165.079 164.071 3.91 Phenylalanine 10 164.0713, 103.0565, 147.0448, 90.0116, 72.0086 MID28
RP ESI+ 175.064 176.071 5.01 Indoleacetic acid 10 130.0656, 176.0780, 51.0227, 158.0587 HMDB 00197
RP ESI+ 189.079 190.086 5.77 3-Indolepropionic acid (IPA) 10 130.0655, 55.0184, 172.0754, 190.0862 MID6602
HILIC ESI+ 220.143 221.150 7.30 Unknown metabolite 10 221.1465, 84.0806, 87.0429, 90.9738, 203.1374 MS/MS
RP ESI+ 467.303 468.310 9.76 sn-1 LysoPC(14:0) 40 184.0741, 86.0970, 125.0017, 60.0814, 104.1076; ESI(−) 10 eV: 227.1995, 452.2768, 512.3016 MS/MS
RP ESI− 563.323 562.316 9.85 sn-1 LysoPC(18:3) 10 502.2892, 277.2167, 562.3029; ESI(+) 20 eV: 184.0740, 104.1083 MS/MS
RP ESI+ 499.271 500.278 9.87 sn-1 LysoPE(20:5) 10 500.2786, 359.2548; ESI(−) 20 eV: 498.2860, 169.1368, 301.2172 MS/MS
RP ESI+ 481.319 482.326 10.03 sn-1 LysoPC(15:0) 20 184.0751, 104.1059, 482.3264; ESI(−) 10 eV: 241.2097, 466.2915 MS/MS
RP ESI− 477.287 476.280 10.12 sn-1 LysoPE(18:2) 20 279.2321, 196.0390, 140.0058, 78.9594, 476.2834; ESI(+) 10 eV: 478.2932, 337.2703 MS/MS
RP ESI− 479.302 478.295 10.29 sn-1 LysoPE(18:1) 10 281.2477, 478.2945, 196.0306; ESI(+) 10 eV: 480.3077, 44.0505, 62.0614, 339.2930, 462.3008 MS/MS
RP ESI+ 545.350 546.357 10.29 sn-1 LysoPC(20:3) 10 546.3626, 104.1084, 184.0740; ESI(−) 10 eV: 530.3529, 305.2466, 590.3485 MS/MS
RP ESI+ 509.350 510.357 10.42 sn-1 LysoPC(17:0) 20 184.0740, 104.1066, 510.3602; ESI(−) 10 eV: 494.3250, 269.2425, 554.3709 MS/MS
RP ESI− 481.319 480.313 10.65 sn-1 LysoPE(18:0) 10 283.2631, 480.3112, 196.0353; ESI(+) 10 eV: 341.3049, 482.3239, 44.0494, 464.3121 MS/MS
RP ESI− 304.241 303.235 10.70 Arachidonic acid (C20:4) 10 303.2354, 59.0219, 259.2326 LipidMaps
RP ESI− 643.406 642.398 10.72 Unknown metabolite, putative GlcCer(d18:1/12:0) or GlcCer(d14:1/16:0) 20 642.3955, 362.1501, 363.1579, 99.9224 Hsu and Turk [25]
RP ESI+ 282.257 283.264 10.94 C18:1 10 283.2847, 43.0540, 71.0867, 149.1310, 57.0704, 101.0773 LipidMaps
RP ESI− 647.438 646.431 10.94 Unknown metabolite, putative Cer(d18:1/24:1) 40 99.9224, 364.1699, 281.2448, 365.1777, 83.9307, 320.1746, 646.4291 Hsu and Turk [25]
RP ESI+ 584.263 585.270 11.35 Bilirubin 10 299.1388, 585.2677 MID81
RP ESI− 847.538 846.532 11.56 PC(20:5/18:3) 40 303.2314, 102.9687, 301.2127; ESI(+) 20 eV: 184.0735, 802.5399 MS/MS
RP ESI− 797.523 796.516 11.59 Unknown PC 10 736.4868, 796.5069; ESI(+) 20 eV: 184.0733, 752.5218 MS/MS
RP ESI− 799.538 798.531 11.81 PC(20:4/14:0) 20 738.5067, 303.2318, 227.1970, 798.5315; ESI(+) 10 eV: 754.5405, 184.0726 MS/MS
RP ESI− 825.555 824.547 11.83 PC(18:3/18:2) 20 764.5239, 824.5378, 277.2097, 279.2388, 45.0065; ESI(+) 20 eV: 184.0740, 780.5574, 86.0961 MS/MS
RP ESI− 801.553 800.547 12.04 PC(18:2/16:1) 20 740.5268, 279.2323, 253.2152, 800.5403; ESI(+) 10 eV: 756.5574, 184.0733 MS/MS
RP ESI+ 743.549 744.556 12.08 PC(15:0/18:2) 10 744.5577, 184.0743; ESI(−) 20 eV: 728.5133, 788.5291, 241.2161, 279.2331 MS/MS
  1. Metabolites with uncertain identity are also included. The characteristics include the identification references together with parameters for the LC–MS analysis, including the chromatography (column), ionization mode in the mass spectrometry (Ionization mode), MW molecular weight, identified ion (m/z), RT retention time, CID collision-induced dissociation energy, MS/MS fragments fragment ions in the tandem mass spectrometry
  2. LysoPC lysophosphatidylcholine, LysoPE lysophosphatidylethanolamine, PC phosphatidylcholine
  3. aIdentification of metabolites is based on manual MS/MS spectral interpretation, METLIN ID when MS/MS spectrum available, commercial standard compound or some fragmentation patterns published earlier [25]