No.

Rt/min

Metabolites

Formula

m/z

HMDB ID

Fragment ion

VIP

Scan mode

Trend

a

b

1

1.16

D-Lysine

C₆H₁₄N₂O₂

146.1055

HMDB0003405

[147.1110] [146.1055] [130.0869] [116.0294]

1.55

+

↑

↑

2

1.31

1-Phenyltriaz-1-ene

C₆H₇N₃

121.0639

HMDB0242314

[122.0708] [121.0639] [105.0457]

1.88

+

—

↑

3

1.4

Creatine

C₄H₉N₃O₂

131.096

HMDB0000064

[132.1009] [132.0758] [114.0686]

2.12

+

—

↓

4

1.45

2-Amino-3- methylenehexanoic acid

C₇H₁₃NO₂

143.0944

HMDB0030410

[144.1016] [128.0720]

1.24

+

↑

↑

5

1.46

3’-AMP

C₁₀H₁₄N₅O₇P

347.0631

HMDB0003540

[348.0725] [136.0617] [119.0341]

2.53

+

↑

↓

6

1.46

Uric acid

C₅H₄N₄O₃

168.0259

HMDB0000289

[168.0259] [167.0200] [124.0124]

2.49

-

—

↓

7

1.48

Xanthosine

C₁₀H₁₂N₄O₆

284.0733

HMDB0000299

[283.0672] [265.0507] [151.0247]

1.46

-

↑

—

8

1.78

Xanthine

C₅H₄N₄O₂

152.0311

HMDB0000292

[152.0311] [151.0242] [108.0182]

1.92

-

—

↓

9

1.82

L-Tyrosine

C₉H₁₁NO₃

181.0741

HMDB0000158

[182.0809] [165.0541] [147.0433] [136.0752]

1.35

+

—

↑

10

1.82

Phenylpyruvic acid

C₉H₈O₃

164.0479

HMDB0000205

[165.0557] [147.0427] [119.0502]

1.32

+

—

↑

11

2.19

Uridine

C₉H₁₂N₂O₆

244.0687

HMDB0000296

[244.0687] [243.0623] [152.0333]

1.99

-

↓

—

12

2.65

2-Hydroxypurine

C₅H₄N₄O

136.0387

HMDB0245165

[136.0387] [135.0291] [108.0178]

1.4

-

—

↓

13

2.66

Arabinosylhypoxanthine

C₁₀H₁₂N₄O₅

268.0814

HMDB0003040

[267.0713] [177.0392] [135.0290]

1.31

-

—

↓

14

6.93

urapidil

C₂₀H₂₉N₅O₃

387.2258

HMDB0259712

[387.2258] [388.2318] [329.1595]

1.76

+

↑

↓

15

7.35

Leucyl-Glutamate

C₁₁H₂₀N₂O₅

260.1372

HMDB0028928

[260.1372] [261.1109] [243.1008]

1.39

+

—

↑

16

7.53

Octocrylene

C₂₄H₂₇NO₂

361.2109

HMDB0255910

[362.2171] [165.0892] [113.0948]

2.2

+

↑

↓

17

7.82

Prenyl-L-cysteine

C₈H₁₅NO₂S

189.0823

HMDB0012286

[190.0904] [173.0609] [144.0842]

1.04

+

—

↑

18

8.08

Isoleucylleucine

C₁₂H₂₄N₂O₃

244.1794

HMDB0028911

[245.1844] [244.1794] [132.1005]

1.8

+

↓

↑

19

8.29

Hexanoylcarnitine

C₁₃H₂₆NO₄

259.1784

HMDB0000756

[260.1848] [259.1784] [201.1118]

1.47

+

↓

↑

20

8.56

Asparaginyl-alanine

C₇H₁₃N₃O₄

203.0982

HMDB0028724

[204.1060] [187.0784] [158.0996]

2.25

+

↑

↑

21

8.61

1-Benzoyl-2- pentadecanone

C₂₂H₃₄O₂

330.2517

HMDB0035581

[330.2517] [331.2607] [313.1442]

2.48

+

↑

↓

22

8.85

Cysteinyldopa

C₁₂H₁₆N₂O₆S

316.182

HMDB0244850

[317.1885] [300.1607] [196.1687]

1.62

+

↓

↑

23

10.78

Taurallocholic acid

C₂₆H₄₅NO₇S

515.2915

HMDB0000922

[515.2915] [514.2846] [496.0254] [478.0359]

2.54

-

↑

—

24

11.74

Taurochenodesoxycholic acid

C₂₆H₄₅NO₆S

499.2983

HMDB0000951

[498.2888] [462.2860] [418.2944]

1.94

-

↑

—

25

12.17

Asparaginyl-Valine

C₉H₁₇N₃O₄

231.1298

HMDB0028744

[232.1361] [215.1085] [186.1294]

1.81

+

↓

↑

26

12.58

N-Oleoyl phenylalanine

C₂₇H₄₃NO₃

429.2883

HMDB0062336

[430.2955] [412.2834] [384.2832]

2.3

+

↓

↓

27

14.94

N-Undecanoylglycine

C₁₃H₂₅NO₃

243.1838

HMDB0013286

[243.1838] [244.1849] [226.1813] [198.1833]

1.32

+

—

↑

28

16.35

Glycocholic acid

C₂₆H₄₃NO₆

465.3101

HMDB0000138

[466.3167] [448.3052] [430.2944] [412.2841]

2.32

+

↑

↓

29

17.81

4-Hydroxyphenylpyruvic acid

C₉H₈O₄

180.1153

HMDB0000707

[181.1221] [163.1109] [135.1161]

1.88

+

↑

↑

30

20.74

Chenodeoxyglycocholic acid

C₂₆H₄₃NO₅

449.3154

HMDB0006898

[448.3068] [430.2950] [404.3156] [386.3050]

2.36

-

—

↓

31

20.75

N-Docosahexaenoyl GABA

C₂₆H₃₉NO₃

413.2935

HMDB0062332

[414.2988] [396.2873] [368.2907]

2.3

+

↓

↓

32

23.83

9,10-Epoxyoctadecanoic acid

C₁₈H₃₄O₄

314.2461

HMDB0061650

[313.2375] [295.2278] [277.2168]

1.96

-

—

↓

33

23.9

2-Phenylpropene

C₉H₁₀

118.0422

HMDB0059899

[118.0422] [119.0857] [103.0527]

1.04

+

—

↑

34

25.22

24-Hydroxyglycyrrhetic acid

C₃₀H₄₆O₅

486.3343

HMDB0035261

[487.3415] [469.3288] [451.3176]

1.11

+

↑

↑

35

26.47

LysoPE (0:0/22:5)

C₂₇H₄₆NO₇P

527.2979

HMDB0011495

[526.2926] [329.2493] [285.2586]

1.76

-

↓

—

36

26.83

LysoPE (0:0/20:3)

C₂₅H₄₆NO₇P

503.2987

HMDB0011486

[502.2948] [305.2487] [214.0483] [196.0414]

1.4

-

—

↑

37

27.12

LysoPE (18:3/0:0)

C₂₃H₄₂NO₇P

475.2623

HMDB0011508

[476.2745] [458.2579] [433.2321]

1.09

+

↑

↓

38

27.18

LysoPE (0:0/16:0)

C₂₁H₄₄NO₇P

453.283

HMDB0011473

[453.2830] [452.2780] [255.2324] [196.0368]

1.27

-

—

↑

39

27.18

LysoPS (18:2/0:0)

C₂₄H₄₄NO₉P

521.2744

HMDB0240604

[521.2744] [520.2683] [433.2366] [152.9957]

1.08

-

—

↑

40

27.5

LysoPI (20:4/0:0)

C₂₉H₄₉O₁₂P

620.297

HMDB0061690

[619.2905] [315.0492] [303.2336] [241.0126]

2.79

-

—

↑

41

27.52

LysoPE (22:5/0:0)

C₂₇H₄₆NO₇P

527.3013

HMDB0011524

[528.3072] [387.2889] [313.2486] [216.0613]

1.07

+

—

↑

42

28.19

LysoPE (0:0/18:1)

C₂₃H₄₆NO₇P

479.3004

HMDB0011476

[478.2937] [281.2492] [196.0374] [140.0100]

1.11

-

—

↑

43

28.53

LysoPE (22:4/0:0)

C₂₇H₄₈NO₇P

529.3175

HMDB0011523

[530.3215] [512.3082] [389.3042]

1.27

+

—

↑

44

29.24

PE (17:0/0:0)

C₂₂H₄₆NO₇P

467.2987

HMDB0061691

[466.2940] [423.2480] [269.2491]

1.48

-

—

↑

45

29.33

LysoPC (p-18:0)

C₂₆H₅₄NO₆P

507.3688

HMDB0013122

[508.3739] [490.3604] [184.0710]

2.41

+

↑

↑

46

31.5

Peg-12 monoricinoleate

C₂₁H₄₀O₃

340.2985

HMDB0032476

[341.3044] [323.7516] [109.0996]

1.35

+

↑

↑

47

31.5

N-Hexadecanoylpyrrolidine

C₂₀H₃₉NO

309.3036

HMDB0032740

[309.3036] [310.3092] [293.2845]

1.07

+

—

↑

48

31.52

LysoPE (0:0/18:0)

C₂₃H₄₈NO₇P

481.3174

HMDB0011129

[482.3228] [464.3134] [341.3044]

1.61

+

↑

↑

49

31.66

LysoPE (18:0/0:0)

C₂₃H₄₈NO₇P

481.3171

HMDB0011130

[482.3244] [464.3145] [341.3063]

1.18

+

—

↑

50

35.64

2-Linoleoyl Glycerol

C₂₁H₃₈O₄

354.2769

HMDB0245187

[355.2832] [337.2718] [263.2356] [245.2240]

1.64

+

—

↓

51

36.42

LysoPI (18:0/0:0)

C₂₇H₅₃O₁₂P

600.3239

HMDB0240261

[599.3229] [315.0491] [283.2646] [241.0123]

1.06

-

—

↑

52

36.62

Linolenelaidic acid

C₁₈H₃₀O₂

278.225

HMDB0030964

[279.2317] [261.2236] [243.2109]

2.12

+

—

↓

53

38.11

3-Hexadecenoic acid

C₁₆H₃₀O₂

254.225

HMDB0033791

[255.2297] [237.2234] [219.2084]

1.87

+

—

↓

54

39.34

Docosapentaenoic acid

C₂₂H₃₄O₂

330.2562

HMDB0001976

[329.2494] [311.2355] [285.2578]

2.1

-

↓

—