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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]
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Behavioral and Brain Functions

ISSN: 1744-9081

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