No.

m/z

RT/min

Metabolites

Formula

HMDB ID

Fragment ion

VIP

Scan mode

Trend

a

b

1

145.1578

1.08

Spermidine

C₇H₁₉N₃

HMDB0001257

[146.1628] [129.1381] [112.1104]

1.88

+

↑

—

2

143.0943

1.53

2-Amino-3- methylidenehexanoate

C₇H₁₃NO₂

HMDB0030410

[144.1020] [143.0943] [129.0775]

1.60

+

—

↑

3

347.062

1.54

3’-AMP

C₁₀H₁₄N₅O₇P

HMDB0003540

[348.0727] [330.0587] [136.0626] [119.0360]

1.60

+

↓

—

4

363.0561

1.54

Guanosine monophosphate

C₁₀H₁₄N₅O₈P

HMDB0001397

[364.0683] [363.0561] [346.1548] [152.0561]

1.48

+

↓

—

5

134.0207

1.54

Malic acid

C₄H₆O₅

HMDB0000156

[133.0140] [134.0207] [115.0032]

2.14

-

↑

↓

6

157.0371

1.66

Succinimidyl acetate

C₆H₇NO₄

HMDB0244630

[158.0438] [157.0371] [139.9834] [116.0344]

1.76

+

—

↓

7

135.0542

2.28

Adenine

C₅H₅N₅

HMDB0000034

[136.0620] [119.0354] [109.0524]

1.57

+

↑

—

8

203.1153

2.32

L-Acetylcarnitine

C₉H₁₈NO₄

HMDB0000201

[204.1228] [203.1153] [145.0490]

1.69

+

↑

—

9

276.0953

2.32

Glutamylglutamic acid

C₁₀H₁₆N₂O₇

HMDB0028818

[277.1037] [148.0608] [130.0490] [102.0525]

1.97

+

↑

—

10

149.0506

2.36

L-Methionine

C₅H₁₁NO₂S

HMDB0000696

[150.0573] [133.0318] [104.0535]

1.58

+

↑

—

11

118.0281

2.48

Methylmalonic acid

C₄H₆O₄

HMDB0000202

[119.0333] [118.0281] [101.0167]

2.06

+

↑

—

12

136.0383

2.48

Hypoxanthine

C₅H₄N₄O

HMDB0000157

[137.0456] [136.0383] [119.0347] [110.0341]

1.71

+

↑

—

13

152.0332

3.33

Xanthine

C₅H₄N₄O₂

HMDB0000292

[153.0404] [136.0146] [110.0346]

1.85

+

↑

—

14

131.0942

3.64

L-Leucine

C₆H₁₃NO₂

HMDB0000687

[132.1026] [131.0942] [113.9553]

1.58

+

↑

—

15

151.0487

6.18

2-Hydroxyadenine

C₅H₅N₅O

HMDB0000403

[152.0567] [135.0305] [110.0343]

1.46

+

↑

—

16

268.0794

6.82

Arabinosylhypoxanthine

C₁₀H₁₂N₄O₅

HMDB0003040

[267.0731] [249.0594] [135.0307]

1.80

-

—

↑

17

165.0783

7.92

D-Phenylalanine

C₉H₁₁NO₂

HMDB0250791

[166.0868] [120.0815] [107.0499] [103.0545]

1.54

+

↑

—

18

119.0733

8.14

Isoindoline

C₈H₉N

HMDB0253648

[120.0804] [118.0660] [103.0537]

1.56

+

↑

—

19

383.1068

10.35

Succinyladenosine

C₁₄H₁₇N₅O₈

HMDB0000912

[384.1133] [383.1086] [366.0979] [252.0707]

1.57

+

↑

↓

20

163.063

11.06

4-(3-Pyridyl)-3- butenoate

C₉H₉NO₂

HMDB0001424

[162.0557] [163.0630] [118.0650]

1.93

-

—

↑

21

199.0401

11.07

4-Chloro-L- phenylalanine

C₉H₁₀ClNO₂

HMDB0244605

[198.0305] [181.0046] [162.0513] [125.0145]

1.93

-

—

↑

22

187.0629

11.14

Indoleacrylic acid

C₁₁H₉NO₂

HMDB0000734

[188.0722] [187.0629] [170.0605]

1.61

+

↑

—

23

204.0892

11.14

L-Tryptophan

C₁₁H₁₂N₂O₂

HMDB0000929

[205.0977] [188.0711] [146.0603] [144.0807]

1.52

+

↑

—

24

783.4832

16.37

PE (18:4/22:6)

C₄₅H₇₀NO₈P

HMDB0009210

[784.4928] [783.4832] [767.4612]

2.08

+

↓

↑

25

783.4832

16.37

PE (22:6/18:4)

C₄₅H₇₀NO₈P

HMDB0009690

[784.4847] [767.4450] [644.8330]

2.08

+

—

↑

26

132.0003

16.67

Oxalacetic acid

C₄H₄O₅

HMDB0000223

[133.0137] [132.0003] [115.0040]

1.55

+

↑

—

27

241.0503

17.88

2-Acetamido-3-(4-chlorophenyl)propanoate

C₁₁H₁₂ClNO₃

HMDB0243712

[240.0416] [198.0322] [181.0056]

1.89

-

↓

↑

28

243.1831

22.23

N-Undecanoylglycine

C₁₃H₂₅NO₃

HMDB0013286

[244.1904] [226.1807] [198.1861]

1.58

+

↑

↓

29

329.2561

25.95

4,8-Dimethylnonanoylcarnitine

C₁₈H₃₅NO₄

HMDB0006202

[330.2658] [329.2561] [312.2556] [284.2600]

1.73

+

—

↓

30

501.2848

29.80

LysoPE (20:4/0:0)

C₂₅H₄₄NO₇P

HMDB0011517

[502.2926] [484.2847] [361.2738] [287.2379]

1.55

+

↑

↓

31

543.3315

29.92

LysoPC (20:4)

C₂₈H₅₀NO₇P

HMDB0061699

[544.3388] [526.3289] [258.1100] [184.0730]

1.51

+

↑

—

32

525.2849

30.21

LysoPE (22:6/0:0)

C₂₇H₄₄NO₇P

HMDB0011526

[526.2903] [508.2775] [385.2727] [311.2350]

1.45

+

↑

↓

33

501.2848

30.23

LysoPE (20:4/0:0)

C₂₅H₄₄NO₇P

HMDB0011518

[502.2928] [501.2848] [484.2880] [361.2742]

1.43

+

↑

—

34

519.3243

30.26

LysoPC (18:2/0:0)

C₂₆H₅₀NO₇P

HMDB0010386

[520.3364] [519.3243] [502.3256] [184.0724]

1.50

+

↓

—

35

453.2849

31.16

LysoPE (16:0/0:0)

C₂₁H₄₄NO₇P

HMDB0011503

[454.2914] [436.2855] [313.2729]

1.45

+

↑

—

36

527.3002

31.42

LysoPE (22:5/0:0)

C₂₇H₄₆NO₇P

HMDB0011525

[528.3094] [510.2957] [387.2883] [216.0662]

1.56

+

↑

↓

37

479.3006

31.57

LysoPE (18:1/0:0)

C₂₃H₄₆NO₇P

HMDB0011505

[480.3086] [462.2952] [339.2889]

1.47

+

↑

—

38

521.3472

31.71

LysoPC (0:0/18:1)

C₂₆H₅₂NO₇P

HMDB0061701

[522.3557] [521.3472] [504.3404] [184.0730]

1.55

+

↑

↓

39

529.3163

32.20

LysoPE (22:4/0:0)

C₂₇H₄₈NO₇P

HMDB0011523

[530.3206] [512.3141] [389.3045] [315.2664]

1.66

+

↑

↓

40

298.2505

33.73

9-Oxooctadecanoic acid

C₁₈H₃₄O₃

HMDB0030979

[297.2417] [279.2340] [253.2557] [183.1356]

1.89

-

—

↑

41

507.3318

34.84

LysoPE (20:1/0:0)

C₂₅H₅₀NO₇P

HMDB0011512

[508.3413] [507.3318] [490.3246] [367.3200]

1.86

+

—

↓

42

278.1518

35.05

Monoethylhexyl phthalate

C₁₆H₂₂O₄

HMDB0013248

[279.1605] [167.0335] [149.0234]

1.98

+

—

↑

43

781.5597

39.70

PC (P-18:1/18:3-OH)

C₄₄H₈₀NO₈P

HMDB0289827

[782.5645] [723.4836] [599.5036]

1.94

+

—

↓

44

304.2401

39.78

Arachidonic acid

C₂₀H₃₂O₂

HMDB0001043

[304.2401] [303.2326] [259.2418]

2.01

-

—

↓

45

805.5606

46.98

LacCer (d18:1/12:0)

C₄₂H₇₉NO₁₃

HMDB0004866

[806.5688] [805.5606] [788.5557]

1.51

+

—

↓