Supplementary material Mass spectrometry imaging ...

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[M-H]-. Cer(d40:0(OH)). C40H81NO4. 87. 644.50271 644.50245 0.40. [M-H]-. CerP(d36:1). C36H72NO6P. 88. 646.61453 646.61437 0.25. [M-H]-. Cer(d42:2).
Supplementary material Mass spectrometry imaging of small molecules in biological tissues using graphene oxide as a matrix

Dan Zhou, Shuai Guo, Mo Zhang, Yujie Liu, Tianjing Chen, and Zhili Li* Department of Biophysics and Structural Biology, Institute of Basic Medical Sciences, Chinese Academy of Medical Sciences & Peking Union Medical College, Beijing 100005, PR China

*Corresponding author: Zhili Li, Department of Biophysics and Structural Biology, Institute of Basic Medical Sciences, Chinese Academy of Medical Sciences & School of Basic Medicine, Peking Union Medical College, 5 Dongdan San Tiao, Beijing 100005, PR China. Phone/Fax: +86-10-69156479 E-mail: [email protected]

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Supplementary material -- Methods Tandem Mass Spectrometry (MS/MS) Collision-activated dissociation (CAD) and sustained off-resonance irradiation collision-activated dissociation (SORI CAD) experiments were performed to get tandem mass spectra of the biologically relevant molecules with Argon as the collision gas. CAD experiment was operated by adjusting the Collision Voltage to make sure the ion trapped with a mass Isolation Window of 2 Da would undergo energetic collisions with the gas and gain enough energy to dissociate. Before executing SORI CAD experiment, a pressure of ~1x10-2 mbar was set by roughing out the reservoir and the gas lines inside the vacuum cart, and a pressure of 7 mbar in the collision gas reservoir was established. Isolation of the parent ion with the Safety Belt of 1 Da was performed by carefully raising the Excitation Power starting with 0 until approaching the right parameter (2% - 5%). Finally, increase the SORI Power from value 0 with extreme caution until fragments appeared (1% - 10%). Linearity Test To establish a calibration curve, different concentrations of FA(15:0) solutions were prepared by stepwise dilution from stock solution (1.210 μg μL-1 in methanol). Next, 1μL of each dilution (corresponding to amounts of 1.210 μg, 0.605 μg, 0.303 μg, 0.151 μg, 75.6 ng, and 37.8 ng respectively) was spotted on the surface of rat cerebral cortex and then allowed to dry thoroughly at room temperature followed by GO deposition. The regions of interest (ROIs) at each concentration were selected for MSI analysis with a 100 μm laser raster step size. After MSI, ion image of FA(15:0) ([MH]- at m/z 241.2173) was constructed and the absolute intensities of all mass spectra at each ROI were extracted and averaged, then the calibration curve for FA(15:0) in rat brain was built in accordance with the average intensity of each concentration. Salt Tolerance Investigation In the salt tolerance experiments, a mixed standard solution (including FA(15:0), FA(17:0), FA(19:0) and FA(21:0)) with the concentration of 1.0 ng μL-1 for each fatty acid was added together with appropriate amount of NaCl solution to provide the final salt concentrations of 100 mM and 1000 mM, respectively. Sample spotting was operated by applying 0.5 μL mixture solution of matrix solution ( GO, 0.5 mg mL-1; 2

NEDC, 10 mg mL-1; 9AA, 10 mg mL-1) and analyte solution (1:1, v/v) to an ITO glass slide and allowing the droplets to dry, followed by MALDI MS analysis. In-Source Decay Test An equivalent volume of GO suspension (0.5 mg mL-1) and analyte solution (10 ng μL-1) were mixed and 0.5 μL of the mixture was deposited on an ITO glass slide, followed by MALDI MS analysis with GO. Comparison of GO, NEDC, and 9AA for lipid detection by MALDI MS Lipid standards (PA(18:1/18:1), PE(18:0/18:0), PG(16:0/16:0), PI(18:2/16:0)) were diluted with 50% methanol in aqueous solution to a final concentration of 5 ng μL-1. Then, 2 μL of matrix solution (GO, 0.5 mg mL-1; NEDC, 10 mg mL-1; 9AA, 10 mg mL-1) and 2 μL of analyte solution were mixed separately, and 0.5 μL of the mixture was deposited on an ITO glass slide, followed by MALDI MS analysis with GO.

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Supplementary material -- Figures

Fig. S1. Linearity test for FA(15:0) spotted on the surface of rat cerebral cortex with GO as a MALDI matrix in negative ion mode. (A) Typical MS spectra of six regions of interest (ROIs) with different concentrations of FA(15:0) on the tissue section. (B) The reconstructed ion images for different amounts of FA(15:0) detected at m/z 241.2473 on the brain section. (C) Standard curve for FA(15:0) constructed by plotting the average intensity of m/z 241.2473 in each ROI against the amount of each spot. The linear range for FA(15:0) was between 37.8 ng and 1.210 μg with the correlation coefficient of 0.998, and error bars represent the standard deviation of m/z 241.2473 intensity extracted from all mass spectra in each ROI, the relative standard deviation (RSD) of m/z 241.2473 intensity was 9.32, 8.49, 10.82, 7.91, 7.14, and 6.79, respectively for ROI 1-6.

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Fig. S2. Salt tolerance investigation with GO, NEDC, and 9AA as matrices, respectively. Negative ion mass spectra of the mixed standards (FA(15:0), FA(17:0), FA(19:0), and FA(21:0)) with no salt (a), 100 mM NaCl (b) and 1000 mM NaCl (c) added. 5

Fig. S3. H&E staining images of (A) mouse brain section without matrix coating, (B)GO-coated adjacent mouse brain section after MSI analysis without matrix removal.

Fig. S4. MSI images of three adjacent GO-coated horizontal mouse brain sections at three consecutive days.

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Fig. S5. In source decay test. Comparison of MALDI mass spectra (A,C) and corresponding CAD MS/MS spectra (B,D) of PA(18:0/18:0) and PE(18:0/18:0) with GO in negative ion mode.

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Fig. S6. Representative MS/MS spectra ( the ordinate represents relative intensity (%)) and comparison of the experimental (the above row) and theoretical (the bottom row) isotopic distribution patterns of different lipid species.

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Fig. S7. Comparison of NEDC, 9AA, and GO as matrices for lipid detection by MALDI MS in negative ion mode.

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Fig. S8. Bar graphs showing the number of small molecules detected from mouse brain tissue sections by MALDI MSI in negative ion mode with GO, NEDC, and 9AA as matrices, respectively.

Fig. S9. Comparison of the matrix morphology of GO, 9AA, and NEDC coated on mouse brain tissue sections, examined by a LEO 1530 scanning electron microscopy (Leo, Germany) after matrix coating.

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Fig. S10. Representative transmission electron microscope image of GO obtained using a JEM-2011F transmission electron microscope (JEOL, Tokyo, Japan).

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Supplementary material -- Table S1. Lipids and metabolites identified in mouse brain sections by MALDI FTICR MS in negative ion mode using GO as a matrix. Structurally specific fragment ions were detected by collision-activated dissociation (CAD) and sustained off-resonance irradiation collision-activated dissociation (SORI CAD). No.

Msasured m/z

Calculated m/z

Error (ppm)

Ion form

Compound

Molecular formula

1

253.21733

253.21730

0.12

[M-H]-

FA(16:1)

C16H30O2

2

255.23299

255.23295

0.16

[M-H]-

FA(16:0)

C16H32O2

-0.15

[M-H]

-

Inosine

C10H12N4O5

[M-H]

-

FA(18:2)

C18H32O2

-

3 4

267.07345 279.23286

267.07349 279.23291

-0.18

5

281.24857

281.24860

-0.11

[M-H]

FA(18:1)

C18H34O2

6

283.26423

283.26425

-0.07

[M-H]-

FA(18:0)

C18H36O2

0.40

[M-H]

-

FA(20:4)

C20H32O2

[M-H]

-

Glutathione

C10H17N3O6S

Stearoylethanolamide

C20H41NO2

FA(20:1)

C20H38O2

7 8

303.23307 306.07661

303.23295 306.07653

0.26

9

308.29576

308.29589

-0.42

[M-H2O-H]

10

309.28004

309.27990

0.45

[M-H]-

11 12

315.04849 327.23289

315.04866 327.23295

-0.54 -0.18

[M-H2O-H]

glycerophosphoinositol

C9H19O11P

[M-H]

FA(22:6)

C22H32O2

-

FA(22:5)

C22H34O2

FA(22:4)

C22H36O2

329.24857

329.24860

-0.09

[M-H]

14

331.26425

331.26425

0.00

[M-H]-

16

340.24927 344.25938

340.24933 344.25950

-0.18 -0.35

-

-

13

15

-

[M-H2O-H]

-

hydroxydodecanoyl carnitine

C19H37NO5

[M-H]

-

Eicosapentaenoyl ethanolamide

C22H35NO2

-

17

346.05586

346.05581

0.14

[M-H]

Adenosine monophosphate (AMP)

C10H14N5O7P

18

347.03980

347.03982

-0.06

[M-H]-

Inosine monophosphate (IMP)

C10H13N4O8P

19

361.20217

361.20205

0.33

[M-H]-

Hydroxycorticosterone

C21H30O5

0.25

[M-H]

-

Tetrahydrocortisone

C21H32O5

[M-H]

-

FA(24:2)

C24H44O2

20 21

363.21779 363.32696

363.21770 363.32685

0.30

12

Structurally Specific CID ions (m/z)

22

365.34259

365.34250

0.25

[M-H]-

FA(24:1)

C24H46O2

23

366.26485

366.26498

-0.35

[M-H]-

Tetradecadiencarnitine

C21H37NO4

24

367.21253

367.21261

-0.22

[M-H]-

dihydroxyleukotriene B4

C20H32O6

0.41

-

FA(24:0)

C24H48O2

hydroxytetradecanoyl carnitine

C21H41NO5

Prostaglandin G1

C20H34O6

[M-H2O-H]

-

1-Phosphatidyl-D-myo-inositol

C11H19O13P

[M-H2O-H]

-

PA(P-16:0/0:0)

C19H39O6P

-

25

367.35830

367.35815

[M-H]

26

368.28057

368.28063

-0.16

[M-H2O-H]

27

369.22831

369.22826

0.14

[M-H]-

28 29

371.03856 375.23060

371.03849 375.23058

0.19 0.05

30

377.24636

377.24623

0.34

[M-H2O-H]

31

383.33189

383.33194

-0.13

[M-H]-

0.21

[M-H]

-

[M-H]

-

32 33

385.34767 391.22573

385.34759 391.22550

0.59

-

PA(P-18:0/0:0)

C21H43O6P C21H45O6P

[M-H]

-

7β-hydroxy-cholesterol

C27H39D7O2

[M-H]

-

LPA(16:0)

C19H39O7P

255.2329/409.2359

-

-0.62

[M-H2O-H]

405.27754

-0.39

[M-H2O-H]-

37

409.23589

409.23606

-0.42

C27H46O

PA(O-18:0/0:0)

403.26189

405.27738

-0.22

Cholesterol

C19H37O6P

403.26164

408.38644

C27H44O

CPA(16:0)

35

408.38635

C19H41O6P

-

34

36

PA(O-16:0/0:0) Dehydrocholesterol

255.2330/391.2257

38

415.22544

415.22550

-0.14

[M-H]

CPA(18:2)

C21H37O6P

279.2329/415.2254

39

417.24131

417.24115

0.38

[M-H]-

CPA(18:1)

C21H39O6P

281.2486/417.2413

-0.02

[M-H]

-

CPA(18:0)

C21H41O6P

283.2642/419.2568

[M-H]

-

Adenosine diphosphate (ADP)

C10H15N5O10P2

-

40 41

419.25679 426.02221

419.25680 426.02214

0.16

42

435.25191

435.25171

0.46

[M-H]

43

436.28356

436.28335

0.48

[M-H]-

44

437.26747

437.26736

0.25

[M-H]-

45

443.25686

443.25680

0.14

[M-H2O-H]

-

46

445.27253

445.27245

0.18

[M-H2O-H]

47

449.32716

449.32725

-0.20

[M-H]-

-0.15

-

48

452.27819

452.27826

[M-H]

LPA(18:1)

C21H41O7P

281.2485/435.2519

PE(P-16:0/0:0)

C21H44NO6P

196.0380/255.2329/375.2306/436.2835

LPA(18:0)

C21H43O7P

283.2643/437.2674

LPA(20:2)

C23H43O7P

LPA(20:1)

C23H45O7P

Coprocholic acid

C27H46O5

LPE(16:0)

C21H44NO7P

13

196.0381/255.2330/452.2782

49

457.23617

457.23606

0.24

[M-H]-

LPA(20:4)

C23H39O7P

303.2330/457.2361

50

459.25149

459.25171

-0.48

[M-H]-

LPA(20:3)

C23H41O7P

305.2486/459.2515

0.07

-

PE(P-18:0/0:0)

C23H48NO6P

196.0380/267.2692/283.2642/403.2621/464.3147

51 52

464.31468 475.22737

464.31465 475.22722

0.32

[M-H]

[M-H2O-H]

Leukotriene D5

C25H38N2O6S

-

LPE(18:2)

C23H44NO7P

279.2329/433.2361/476.2783

LPE(18:1)

C23H46NO7P

196.0382/214.0488/281.2487/478.2938

LPE(18:0)

C23H48NO7P

283.2642/437.2674/480.3093

PG(18:1/0:0)

C24H47O9P

53

476.27848

476.27826

0.46

[M-H]

54

478.29383

478.29391

-0.17

[M-H]-

55

480.30934

480.30956

-0.46

[M-H]-

56

491.27774

491.27793

-0.39

-

[M-H2O-H]

-

-

57

497.32491

497.32488

0.06

[M-H]

PG(O-18:0/0:0)

C24H51O8P

58

500.27842

500.27826

0.32

[M-H]-

LPE(20:4)

C25H44NO7P

303.2330/457.2361/500.2783

-0.58

[M-H]

-

LPE(20:3)

C25H46NO7P

214.0486/305.2486/502.2939

[M-H]

-

LPE(20:2)

C25H48NO7P

-

59 60

502.29362 504.30935

502.29391 504.30956

-0.42

61

506.32548

506.32521

0.53

[M-H]

LPE(20:1)

C25H50NO7P

62

508.30435

508.30448

-0.26

[M-H]-

PS(P-18:0/0:0)

C24H48NO8P

63

508.34057

508.34086

-0.57

[M-H]-

LPE(20:0)

C25H52NO7P

-0.29

-

PS(18:3/0:0)

C24H42NO9P

64

518.25229

518.25244

[M-H]

65

521.32530

521.32488

0.81

[M-H2O-H]

66

524.27849

524.27826

0.44

[M-H]-

0.28

-

67 68

528.30971 530.28875

528.30956 530.28883

-0.15

[M-H]

[M-H2O-H]

-

69

534.32036

534.32013

0.43

[M-H2O-H]

70

536.50479

536.50482

-0.06

[M-H]-

71 72

540.05379 542.25237

540.05383 542.25244

-0.07 -0.13

-

[M-H2O-H] [M-H]

-

-

73

544.26798

544.26809

-0.20

[M-H]

74

545.32496

545.32488

0.15

[M-H2O-H]-

75

546.28362

546.28374

-0.22

[M-H]

-

309.2799/463.2830/506.3254

196.0380/214.0488/311.2955/508.3406

PG(20:0/0:0)

C26H53O9P

LPE(22:6)

C27H44NO7P

196.0381/327.2329/481.2361/524.2783

LPE(22:4)

C27H48NO7P

196.0383/331.2642/485.2673/528.3097

PS(20:2/0:0)

C26H48NO9P

PS(20:0/0:0)

C26H52NO9P

Cer(d16:0/18:1)

C34H67NO3

Adenosine diphosphate ribose

C15H23N5O14P2

PS(20:5/0:0)

C26H42NO9P

PS(20:4/0:0)

C26H44NO9P

PG(22:2/0:0)

C28H53O9P

PS(20:3/0:0)

C26H46NO9P

14

255.2330/281.2486/536.5048

76

551.26273

551.26267

0.11

[M-H2O-H]-

PI(16:1/0:0)

C25H47O12P

77

564.53644

564.53612

0.57

[M-H]-

Cer(d36:1)

C36H71NO3

78

568.26817

568.26809

0.14

[M-H]-

PS(22:6/0:0)

C28H44NO9P

0.42

[M-H]

-

PI(16:0/0:0)

C25H49O12P

-

PS(22:1/0:0)

C28H54NO9P

Cer(d38:1)

C38H75NO3

79

571.28913

571.28889

80

578.34621

578.34634

-0.22

[M-H]

81

592.56756

592.56742

0.24

[M-H]-

-0.23

[M-H]

-

PI(18:0/0:0)

C27H53O12P

[M-H]

-

Cer(d40:2)

C40H77NO3

-

82 83

599.32005 618.58315

599.32019 618.58307

0.13

84

619.28887

619.28889

-0.03

[M-H]

85

636.59343

636.59363

-0.31

[M-H]-

-0.77

86 87

638.60879 644.50271

638.60928 644.50245

0.40

C29H49O12P

241.0119/303.2330/315.0487/439.2255/619.2889

C40H79NO4

283.2643/315.0487/636.5936

[M-H]

-

Cer(d40:0(OH))

C40H81NO4

[M-H]

-

CerP(d36:1)

C36H72NO6P

-

646.61453

646.61437

0.25

[M-H]

647.46581

647.46573

0.12

[M-H]-

-0.14

-

91

661.48116

648.63002 661.48134

-0.27

241.0119/283.2642/315.0489/419.2571/599.3201

PI(20:4/0:0)

89

648.62993

241.0118/255.2330/315.0486/391.2255/571.2889

Cer(d18:1/22:0(OH))

88

90

241.0119/253.2173/315.0487/389.2098/551.2627

[M-H]

[M+Na-2H]

-

Cer(d42:2)

C42H81NO3

PA(16:0/16:0)

C35H69O8P

Cer(d42:1)

C42H83NO3

DG(16:0/22:6/0:0)

C41H68O5

255.2329/423.2517/661.4813 337.3476/365.3436/383.3531/408.3847/424.3796/ 616.5674/664.6249

255.2329/391.2255/409.2360/647.4657

92

664.62467

664.62493

-0.39

[M-H]-

Cer(d18:1/24:0(OH))

C42H83NO4

93

670.52615

670.52634

-0.28

[M-H]-

GlcCer(d32:1)

C38H73NO8

94

673.48144

673.48138

0.09

[M-H]-

PA(16:0/18:1)

C37H71O8P

255.2330/281.2485/391.2258/409.2364/417.2415/ 435.2521/673.4814

95

677.60879

677.60895

-0.24

[M-H]-

DG(18:1/22:0/0:0)

C43H82O5

281.2486/339.3269/413.3635/677.6089

96

679.62453

679.62460

-0.10

[M-H]-

DG(18:0/22:0/0:0)

C43H84O5

283.2642/339.3268/413.3636/679.6246

0.06

[M-H]

-

PA(P-36:1)

C39H75O7P

[M-H]

-

DG(20:4/22:6/0:0)

C45H68O5

[M-H]

-

PA(18:2/18:2)

C39H69O8P

279.2329/415.2256/433.2361/695.4656

-

PA(18:2/18:1)

C39H71O8P

279.2329/281.2486/415.2255/417.2411/433.2361/ 435.2517/697.4813

PA(18:1/18:1)

C39H73O8P

281.2485/417.2414/435.2518/699.4970

97 98 99

685.51781 687.49933 695.46558

685.51777 687.49940 695.46573

-0.10 -0.22

100

697.48131

697.48138

-0.10

[M-H]

101

699.49696

699.49703

-0.10

[M-H]-

15

303.2330/327.2330/401.2697/687.4993

102

700.52857

700.52866

-0.13

[M-H]-

PE(P-34:1)

C39H76NO7P

PA(18:0/18:1)

C39H75O8P

103

701.51243

701.51268

-0.36

[M-H]

104

714.50782

714.50793

-0.15

[M-H]-

PE(34:2)

C39H74NO8P

-

281.2485/283.2642/417.2411/419.2569/435.2515/ 437.2675/701.5124

105

715.57598

715.57595

0.04

[M-H]

PE-Cer(d38:1)

C40H81N2O6P

106

716.52405

716.52358

0.66

[M-H]-

PE(16:0/18:1)

C39H76NO8P

255.2330/281.2485/716.5236

-

PE(16:0/18:0)

C39H78NO8P

255.2329/480.3095/718.5394

107

718.53944

718.53923

0.29

[M-H]

108

721.48129

721.48138

-0.12

[M-H]-

PA(18:1/20:4)

C41H71O8P

281.2485/303.2330/417.2413/435.2517/439.2255/ 457.2361/721.4813

109

722.51314

722.51301

0.18

[M-H]-

PE(P-16:0/20:4)

C41H74NO7P

255.2330/259.2431/303.2329/436.2833/419.2568/ 437.2673/722.5130

110

723.49717

723.49703

0.19

[M-H]-

PA(18:0/20:4)

C41H73O8P

283.2643/303.2330/419.2568/437.2673/439.2255/ 457.2361/723.4971

111

724.52873

724.52866

0.10

[M-H]-

PE(P-36:3)

C41H76NO7P

112

725.51259

725.51268

-0.12

[M-H]-

PA(18:0/20:3)

C41H75O8P

113

726.54452

726.54431

0.29

[M-H]-

PE(P-36:2)

C41H78NO7P

114

727.52864

727.52833

0.43

[M-H]-

PA(18:0/20:2)

C41H77O8P

283.2642/307.2642/419.2568/437.2673/443.2568/ 461.2674/727.5286

115

728.55986

728.55996

-0.14

[M-H]-

PE(P-18:0/18:1)

C41H80NO7P

281.2485/283.2642/464.3146/728.5599

116

738.50787

738.50793

-0.08

[M-H]-

PE(36:4)

C41H74NO8P

117

742.53935

742.53923

0.16

[M-H]-

PE(36:2)

C41H78NO8P

-0.01

[M-H]

-

PE(18:0/18:1)

C41H80NO8P

[M-H]

-

PE(P-16:0/22:6)

C43H74NO7P

255.2329/327.2329/463.2255/746.5130

-

PA(18:0/22:6)

C43H73O8P

283.2643/327.2328/419.2568/437.2673/463.2255/ 481.2361/747.4969 283.2643/303.2328/419.2573/464.3152/750.5448

118 119

744.55487 746.51278

744.55488 746.51301

-0.31

120

747.49691

747.49703

-0.16

[M-H]

121

750.54485

750.54431

0.71

[M-H]-

PE(P-18:0/20:4)

C43H78NO7P

-

122

752.56001

752.55996

0.07

[M-H]

PE(P-38:3)

C43H80NO7P

123

754.57553

754.57561

-0.11

[M-H]-

PE(O-38:3)

C43H82NO7P

-0.09

[M-H]

-

PE(P-38:1)

C43H84NO7P

[M-H]

-

PE(16:0/22:6)

C43H74NO8P

124 125

756.59119 762.50786

756.59126 762.50793

-0.09

16

283.2642/305.2486/419.2568/437.2673/441.2411/ 459.2517/725.5126

281.2486/283.2643/480.3094/744.5549

255.2329/283.2431/327.2329/452.2783/762.5079

126

764.52346

764.52358

-0.16

[M-H]-

PE(38:5)

C43H76NO8P

127

766.53917

766.53923

-0.08

[M-H]-

PE(18:0/20:4)

C43H78NO8P

-0.33

[M-H]

-

PE(38:3)

C43H80NO8P

[M-H]

-

PE(38:2)

C43H82NO8P

-

128 129

768.55463 770.57041

768.55488 770.57053

-0.16

130

770.61537

770.61516

0.27

[M-H]

GlcCer(d38:1(OH))

C44H85NO9

131

772.58625

772.58618

0.09

[M-H]-

PE(38:1)

C43H84NO8P

132

774.54426

774.54431

-0.07

[M-H]-

PE(P-18:0/22:6)

C45H78NO7P

-0.18

[M-H]

-

PE(P-40:5)

C45H80NO7P

-

133

776.55982

776.55996

134

778.57573

778.57561

0.15

[M-H]

135

780.63548

780.63589

-0.53

[M-H]-

-0.12

136 137

781.48716 781.62279

781.48725 781.62290

-0.14

PE(P-40:4)

C45H82NO7P

GlcCer(d40:2)

C46H87NO8

[M-H]

-

PI(30:0)

C39H75O13P

[M-H]

-

SM(d40:3)

C45H87N2O6P

-

283.2642/303.2330/480.3097/766.5392

283.2641/327.2334/464.3146/774.5443

138

782.65144

782.65154

-0.13

[M-H]

GlcCer(d40:1)

C46H89NO8

139

783.63842

783.63855

-0.17

[M-H]-

SM(d40:2)

C45H89N2O6P

140

784.51336

784.51341

-0.06

[M-H]-

PS(18:1/18:2)

C42H76NO10P

141

786.52924

786.52906

0.23

[M-H]-

PS(18:1/18:1)

C42H78NO10P

281.2486/417.2411/435.2518/699.4970/786.5291

-

PS(18:0/18:1)

C42H80NO10P

281.2485/283.2642/417.2418/419.2575/437.2683/ 701.5140/788.5447

142

788.54453

788.54471

-0.23

[M-H]

143

788.65412

788.65386

0.33

[M-H]-

PE(O-40:0)

C45H92NO7P

-0.77

[M-H]

-

PE(18:0/22:6)

C45H78NO8P

-

144

790.53862

790.53923

145

793.52355

793.52364

-0.11

[M-H]

PI(P-32:0)

C41H79O12P

146

794.57047

794.57053

-0.08

[M-H]-

PE(40:4)

C45H82NO8P

147

796.63093

796.63081

0.15

[M-H]-

GlcCer(d40:2(OH))

C46H87NO9

-

PG(38:4)

C44H79O10P

148

797.53352

797.53381

-0.36

[M-H]

149

798.64632

798.64646

-0.17

[M-H]-

GlcCer(d18:1/22:0(OH))

C46H89NO9

150

802.46658

802.46646

0.15

[M-H]-

PS(38:8)

C44H70NO10P

0.16

-

PI(32:3)

C41H73O13P

151

803.47173

803.47160

[M-H]

17

279.2329/281.2486/415.2255/417.2412/433.2361/ 435.2517/697.4813/784.5134

283.2641/327.2334/480.3103/790.5389

255.2329/281.2486/283.2642/355.3217/618.5825/ 636.5936/798.6465

152

804.48225

804.48211

0.17

[M-H]-

PS(38:7)

C44H72NO10P

153

806.54583

806.54576

0.09

[M-H]-

ST(d18:1/18:0)

C42H81NO11S

154

808.51337

808.51341

-0.05

[M-H]-

PS(18:1/20:4)

C44H76NO10P

281.2485/303.2329/417.2411/435.2517/439.2255/ 457.2361/721.4814/808.5134

155

808.66744

808.66719

0.31

[M-H]-

GlcCer(d18:1/24:1)

C48H91NO8

255.2329/281.2486/283.2643/365.3425/646.6144/ 808.6672

156

810.52911

810.52906

0.06

[M-H]-

PS(18:0/20:4)

C44H78NO10P

283.2643/303.2329/419.2568/437.2673/439.2255/ 457.2361/723.4971/810.5291

157

810.68293

810.68284

0.11

[M-H]-

GlcCer(d42:1)

C48H93NO8

-

158

812.54479

812.54471

0.10

[M-H]

159

812.65378

812.65386

-0.10

[M-H]-

0.50

[M-H]

-

[M-H]

-

160 161

816.57642 821.53392

816.57601 821.53381

0.13

162

822.55026

822.55019

0.09

[M-H2O-H]

163

824.66223

824.66211

0.15

[M-H]-

-

PS(38:3)

C44H80NO10P

PE(O-42:2)

C47H92NO7P

PS(38:1)

C44H84NO10P

PG(40:6)

C46H79O10P

PI-Cer(t36:0(OH))

C42H84NO13P

GlcCer(d42:2(OH))

C48H91NO9

PS(40:10)

C46H70NO10P

GlcCer(d18:1/24:0(OH))

C48H93NO9

164

826.46651

826.46646

0.06

[M-H]

165

826.67768

826.67776

-0.09

[M-H]-

166

828.48193

828.48211

-0.22

[M-H]-

PS(40:9)

C46H72NO10P

167

828.69334

828.69341

-0.08

[M-H]-

GlcCer(d42:0(OH))

C48H95NO9

168

830.49768

830.49776

-0.10

[M-H]-

PS(18:2/22:6)

C46H74NO10P

169

831.50307

831.50290

0.20

[M-H]-

PI(34:3)

C43H77O13P

-

PS(18:0/22:6)

C46H78NO10P

170

834.52869

834.52906

-0.44

[M-H]

171

835.53402

835.53420

-0.22

[M-H]-

PI(34:1)

C43H81O13P

-0.18

[M-H]

-

PI-Cer(d38:0)

C44H88NO11P

-

PE(44:10)

C49H78NO8P

PE(44:9)

C49H80NO8P

TG(52:10)

C55H86O6

172

836.60207

836.60222

173

838.53915

838.53923

-0.10

[M-H]

174

840.55472

840.55488

-0.19

[M-H]-

0.15

-

175

841.63529

841.63516

[M-H]

18

255.2329/281.2486/283.2643/337.3480/383.3535/ 408.3851/646.6146/664.6239/826.6801

279.2329/327.2329/415.2255/433.2361/463.2254/ 481.2361/743.4657/830.4977

283.2643/327.2329/419.2568/437.2674/463.2255/ 481.2361/747.4971/834.5290

176

844.60742

844.60731

0.13

[M-H]-

PS(18:1/22:0)

C46H88NO10P

281.2485/339.3269/417.2412/435.2517/475.3192/ 493.3299/757.5753/844.6073

177

846.62302

846.62292

0.12

[M-H]-

PS(18:0/22:0)

C46H90NO10P

283.2642/339.3269/419.2568/437.2673/475.3194/ 493.3300/759.5909/846.6229

178

849.45603

849.45595

0.09

[M-H]-

PI(36:8)

C45H71O13P

-

179

849.69762

849.69776

-0.16

[M-H]

TG(52:6)

C55H94O6

180

850.58156

850.58149

0.08

[M-H2O-H]-

PI-Cer(t38:0(OH))

C44H88NO13P

181

851.71355

851.71341

0.16

[M-H]-

TG(52:5)

C55H96O6

0.20

[M-H]

-

PI(36:5)

C45H77O13P

-

PS(42:9)

C48H76NO10P

PI(36:4)

C45H79O13P

182

855.50307

855.50290

183

856.51335

856.51341

-0.07

[M-H]

184

857.51827

857.51855

-0.33

[M-H]-

0.15

[M-H]

-

PG(42:2)

C48H91O10P

[M-H]

-

PG(42:1)

C48H93O10P

-

ST(d18:1/22:0)

C46H89NO11S

PI-Cer(d40:0)

C46H92NO11P

185 186

857.62784 859.64328

857.62771 859.64336

-0.09

187

862.60829

862.60836

-0.08

[M-H]

188

864.63343

864.63352

-0.10

[M-H]-

-0.08

[M-H]

-

TG(54:11)

C57H88O6

[M-H]

-

TG(54:10)

C57H90O6

-

189 190

867.65074 869.66641

867.65081 869.66646

-0.06

191

870.62288

870.62296

-0.09

[M-H]

PS(42:2)

C48H90NO10P

192

872.63873

872.63861

0.14

[M-H]-

PS(42:1)

C48H92NO10P

0.07

[M-H]

-

PS(42:0)

C48H94NO10P

[M-H]

-

PE(46:5)

C51H92NO8P

-

PI-Cer(d40:1(OH))

C46H90NO12P

PI-Cer(t40:0)

C46H92NO12P

193 194

874.65432 876.64885

874.65426 876.64878

0.08

195

878.61253

878.61279

-0.30

[M-H]

196

880.62855

880.62844

0.12

[M-H]-

-0.09

[M-H]

-

PI(38:5)

C47H81O13P

-

PG(44:3)

C50H93O10P

197

883.53412

883.53420

198

883.64331

883.64336

-0.06

[M-H]

199

885.54988

885.54985

0.03

[M-H]-

PI(18:0/20:4)

C47H83O13P

200

885.65917

885.65901

0.18

[M-H]-

PG(44:2)

C50H95O10P

0.14

-

PI(38:3)

C47H85O13P

201

887.56562

887.56550

[M-H]

19

223.0012/241.0118/259.0224/283.2642/297.0381/ 303.2329/419.2570/439.2255/581.3096/885.5498

202

888.62395

888.62401

-0.07

[M-H]-

ST(d18:1/24:1)

C48H91NO11S

203

890.63971

890.63966

0.06

[M-H]-

ST(d18:1/24:0)

C48H93NO11S

204

904.61885

904.61892

-0.08

[M-H]-

ST(d18:1/24:1(OH))

C48H91NO12S

205

906.64397

906.64409

-0.13

[M-H]-

PI-Cer(d18:1/24:0(OH))

C48H94NO12P

206

908.65962

908.65974

-0.13

[M-H]-

PI-Cer(d42:0(OH))

C48H96NO12P

0.04

[M-H]

-

PIP(34:2)

C43H80O16P2

[M-H]

-

PIP(34:1)

C43H82O16P2

-

PIP(34:0)

C43H84O16P2

PI(42:8)

C51H83O13P

207 208

913.48492 915.50051

913.48488 915.50053

-0.02

209

917.51609

917.51618

-0.10

[M-H]

210

933.54977

933.54985

-0.09

[M-H]-

0.13

[M-H]

-

LacCer (d40:2)

C52H97NO13

[M-H]

-

LacCer (d40:1)

C52H99NO13

211 212

942.68884 944.70442

942.68872 944.70437

0.05

20

283.2642/390.3742/888.6240

255.2330/281.2486/283.2642/337.3480/408.3851/ 419.2569/646.6144/664.6249/906.6441

Supplementary material -- Table S2. Lipids and metabolites identified in mouse brain sections by MALDI FTICR MS in negative ion mode using NEDC as a matrix. No.

Msasured m/z

Calculated m/z

Error (ppm)

Ion form

Compound

Molecular formula

1

267.07346

267.07349

-0.11

[M-H]-

Inosine

C10H12N4O5

0.11

[M-H]

-

FA(18:0)

C18H36O2

[M-H]

-

FA(20:4)

C20H32O2

-

Glutathione

C10H17N3O6S

FA(22:6)

C22H32O2

2 3

283.26428 303.23301

283.26425 303.23295

0.20

4

306.07658

306.07653

0.16

[M-H]

5

327.23292

327.23295

-0.09

[M-H]-

-0.12

[M-H]

-

Adenosine monophosphate (AMP)

C10H14N5O7P

[M-H]

-

CPA(16:0)

C19H37O6P

-

CPA(18:1)

C21H39O6P

CPA(18:0)

C21H41O6P

6 7

346.05577 391.22561

346.05581 391.22550

0.28

8

417.24125

417.24115

0.24

[M-H]

9

419.25693

419.25680

0.31

[M-H]-

0.21

[M-H]

-

Adenosine diphosphate (ADP)

C10H15N5O10P2

[M-H]

-

LPA(18:1)

C21H41O7P

-

10 11

426.02223 435.25187

426.02214 435.25171

0.37

12

437.26742

437.26736

0.14

[M-H]

LPA(18:0)

C21H43O7P

13

452.27819

452.27826

-0.15

[M-H]-

LPE(16:0)

C21H44NO7P

14

464.31471

464.31465

0.13

[M-H]-

PE(P-18:0/0:0)

C23H48NO6P

-0.08

[M-H]

-

LPE(18:1)

C23H46NO7P

-

15

478.29387

478.29391

16

480.30942

480.30956

-0.30

[M-H]

17

491.27782

491.27793

-0.22

[M-H2O-H]-

18 19

500.27835 502.29397

500.27826 502.29391

0.18 0.12

LPE(18:0)

C23H48NO7P

PG(18:1/0:0)

C24H47O9P

[M-H]

-

LPE(20:4)

C25H44NO7P

[M-H]

-

LPE(20:3)

C25H46NO7P

-

20

504.30947

504.30956

-0.18

[M-H]

LPE(20:2)

C25H48NO7P

21

506.32539

506.32521

0.36

[M-H]-

LPE(20:1)

C25H50NO7P

-0.22

[M-H]

-

LPE(20:0)

C25H52NO7P

[M-H]

-

PS(18:0/0:0)

C24H46NO9P

-

22 23

508.34075 522.28367

508.34086 522.28374

-0.13

24

524.27838

524.27826

0.23

[M-H]

LPE(22:6)

C27H44NO7P

25

528.30971

528.30956

0.28

[M-H]-

LPE(22:4)

C27H48NO7P

0.15

[M-H]

-

LPE(22:1)

C27H54NO7P

[M-H]

-

LPE(24:6)

C29H48NO7P

-

26 27

534.35659 552.30963

534.35651 552.30956

0.13

28

568.26794

568.26809

-0.26

[M-H]

PS(22:6/0:0)

C28H44NO9P

29

599.32033

599.32019

0.24

[M-H]-

PI(18:0/0:0)

C27H53O12P

0.24

[M-H]

-

PI(20:4/0:0)

C29H49O12P

[M-H]

-

CerP(d36:1)

C36H72NO6P

-

PA(16:0/16:0)

C35H69O8P

PA(16:0/18:1)

C37H71O8P

30 31

619.28904 644.50266

619.28889 644.50245

0.33

32

647.46587

647.46573

0.22

[M-H]

33

673.48146

673.48138

0.12

[M-H]-

0.18

[M-H]

-

PA(P-36:1)

C39H75O7P

[M-H]

-

DG(20:4/22:6/0:0)

C45H68O5

-

34 35

685.51789 687.49936

685.51777 687.49940

-0.06

36

695.46583

695.46573

0.14

[M-H]

PA(18:2/18:2)

C39H69O8P

37

699.49695

699.49703

-0.11

[M-H]-

PA(18:1/18:1)

C39H73O8P

-0.21

[M-H]

-

PA(18:0/18:1)

C39H75O8P

[M-H]

-

PE(34:2)

C39H74NO8P

[M-H]

-

PE(16:0/18:1)

C39H76NO8P

38 39 40

701.51253 714.50782 716.52366

701.51268 714.50793 716.52358

-0.15 0.11

21

41 42

718.53946 722.51304

718.53923 722.51301

0.32

[M-H]-

PE(16:0/18:0)

C39H78NO8P

0.04

[M-H]

-

PE(P-16:0/20:4)

C41H74NO7P

-

43

723.49709

723.49703

0.08

[M-H]

PA(18:0/20:4)

C41H73O8P

44

726.54449

726.54431

0.25

[M-H]-

PE(P-36:2)

C41H78NO7P

45

728.55988

728.55996

-0.12

[M-H]-

PE(P-18:0/18:1)

C41H80NO7P

0.16

[M-H]

-

PE(36:4)

C41H74NO8P

-

46

738.50805

738.50793

47

742.53918

742.53923

-0.07

[M-H]

PE(36:2)

C41H78NO8P

48

744.55492

744.55488

0.06

[M-H]-

PE(18:0/18:1)

C41H80NO8P

49

746.51294

746.51301

-0.10

[M-H]-

PE(P-16:0/22:6)

C43H74NO7P

-0.16

[M-H]

-

PA(18:0/22:6)

C43H73O8P

-

50

747.49691

747.49703

51

750.54476

750.54431

0.59

[M-H]

PE(P-18:0/20:4)

C43H78NO7P

52

754.57552

754.57561

-0.12

[M-H]-

PE(O-38:3)

C43H82NO7P

-0.04

[M-H]

-

PE(P-38:1)

C43H84NO7P

[M-H]

-

PS(34:1)

C40H76NO10P

-

53 54

756.59123 760.51365

756.59126 760.51341

0.32

55

762.50784

762.50793

-0.12

[M-H]

PE(16:0/22:6)

C43H74NO8P

56

764.52363

764.52358

0.07

[M-H]-

PE(38:5)

C43H76NO8P

57

766.53917

766.53923

-0.08

[M-H]-

PE(18:0/20:4)

C43H78NO8P

-0.22

[M-H]

-

PE(38:3)

C43H80NO8P

-

PE(38:2)

C43H82NO8P

PE(38:1)

C43H84NO8P

58

768.55471

768.55488

59

770.57044

770.57053

-0.12

[M-H]

60

772.58629

772.58618

0.14

[M-H]-

-0.12

[M-H]

-

PE(P-18:0/22:6)

C45H78NO7P

[M-H]

-

PE(P-40:5)

C45H80NO7P

-

61 62

774.54422 776.56008

774.54431 776.55996

0.15

63

778.57554

778.57561

-0.09

[M-H]

PE(P-40:4)

C45H82NO7P

64

786.52919

786.52906

0.17

[M-H]-

PS(18:1/18:1)

C42H78NO10P

65

788.54462

788.54471

-0.11

[M-H]-

PS(18:0/18:1)

C42H80NO10P

-0.45

[M-H]

-

PE(18:0/22:6)

C45H78NO8P

-

PE(40:4)

C45H82NO8P

PE(40:3)

C45H84NO8P

66

790.53887

790.53923

67

794.57061

794.57053

0.10

[M-H]

68

796.58612

796.58618

-0.08

[M-H]-

-0.12

[M-H]

-

GlcCer(d18:1/22:0(OH))

C46H89NO9

[M-H]

-

PS(38:7)

C44H72NO10P

-

PS(18:1/20:4)

C44H76NO10P

PS(18:0/20:4)

C44H78NO10P

69 70

798.64636 804.48225

798.64646 804.48211

0.17

71

808.51334

808.51341

-0.09

[M-H]

72

810.52918

810.52906

0.15

[M-H]-

0.10

[M-H]

-

PS(38:3)

C44H80NO10P

[M-H]

-

PS(38:1)

C44H84NO10P

-

73 74

812.54463 816.57637

812.54471 816.57601

0.44

75

819.51811

819.51816

-0.06

[M-H]

PG(40:7)

C46H77O10P

76

834.52875

834.52906

-0.37

[M-H]-

PS(18:0/22:6)

C46H78NO10P

77

844.60726

844.60731

-0.06

[M-H]-

PS(18:1/22:0)

C46H88NO10P

-0.21

-

78

857.51837

857.51855

[M-H]

PI(36:4)

C45H79O13P

-

PE(46:4)

C51H94NO8P

PE(46:3)

C51H96NO8P

[M-H]

-

PS(42:2)

C48H90NO10P

[M-H]

-

PS(42:1)

C48H92NO10P

-

PS(42:0)

C48H94NO10P

PE(46:5)

C51H92NO8P

79

860.65368

860.65386

-0.21

[M-H2O-H]

80

862.66932

862.66952

-0.23

[M-H2O-H]-

81 82

870.62301 872.63875

870.62296 872.63861

0.06 0.16

83

874.65439

874.65426

0.15

[M-H]

84

876.64883

876.64878

0.06

[M-H]-

0.19

[M-H]

-

PS(44:12)

C50H74NO10P

[M-H]

-

PI-Cer(d40:1(OH))

C46H90NO12P

85 86

878.49793 878.61287

878.49776 878.61279

0.09

22

87 88

883.53412 885.54995

883.53420 885.54985

-0.09

[M-H]-

0.11

[M-H]

-

89

888.62392

888.62401

-0.10

[M-H]

90

904.61903

904.61892

0.12

[M-H]-

-0.12

91 92

906.64398 909.55001

906.64409 909.54985

0.18

PI(38:5)

C47H81O13P

PI(18:0/20:4)

C47H83O13P

ST(d18:1/24:1)

C48H91NO11S

ST(d18:1/24:1(OH))

C48H91NO12S

[M-H]

-

PI-Cer(d18:1/24:0(OH))

C48H94NO12P

[M-H]

-

PI(40:6)

C49H83O13P

23

Supplementary material -- Table S3. Lipids and metabolites identified in mouse brain sections by MALDI FTICR MS in negative ion mode using 9AA as a matrix. No.

Msasured m/z

Calculated m/z

Error (ppm)

Ion form

Compound

Molecular formula

1

255.23287

255.23295

-0.31

[M-H]-

FA(16:0)

C16H32O2

0.14

[M-H]

-

FA(18:1)

C18H34O2

[M-H]

-

FA(18:0)

C18H36O2

-

2 3

281.24864 283.26419

281.24860 283.26425

-0.21

4

303.23301

303.23295

0.20

[M-H]

FA(20:4)

C20H32O2

5

327.23287

327.23295

-0.24

[M-H]-

FA(22:6)

C22H32O2

0.00

[M-H]

-

FA(22:4)

C22H36O2

[M-H]

-

Adenosine monophosphate (AMP)

C10H14N5O7P

PA(P-16:0/0:0)

C19H39O6P

CPA(16:0)

C19H37O6P

6 7

331.26425 346.05585

331.26425 346.05581

0.12

8

375.23068

375.23058

0.27

[M-H2O-H]

9

391.22564

391.22550

0.36

[M-H]-

10 11

403.26173 409.23612

403.26189 409.23606

-0.40 0.15

[M-H2O-H]

-

-

PA(P-18:0/0:0)

C21H43O6P

[M-H]

-

LPA(16:0)

C19H39O7P

-

12

415.22541

415.22550

-0.22

[M-H]

CPA(18:2)

C21H37O6P

13

417.24128

417.24115

0.31

[M-H]-

CPA(18:1)

C21H39O6P

-0.17

[M-H]

-

CPA(18:0)

C21H41O6P

[M-H]

-

Adenosine diphosphate (ADP)

C10H15N5O10P2

-

14 15

419.25673 426.02207

419.25680 426.02214

-0.16

16

435.25183

435.25171

0.28

[M-H]

LPA(18:1)

C21H41O7P

17

436.28347

436.28335

0.28

[M-H]-

PE(P-16:0/0:0)

C21H44NO6P

18

437.26744

437.26736

0.18

[M-H]-

LPA(18:0)

C21H43O7P

-0.15

[M-H]

-

LPE(16:0)

C21H44NO7P

-

19

452.27819

452.27826

20

464.31474

464.31465

0.20

[M-H]

PE(P-18:0/0:0)

C23H48NO6P

21

478.29385

478.29391

-0.13

[M-H]-

LPE(18:1)

C23H46NO7P

-0.30

[M-H]

-

LPE(18:0)

C23H48NO7P

[M-H]

-

LPE(20:4)

C25H44NO7P

-

22 23

480.30942 500.27839

480.30956 500.27826

0.26

24

506.32538

506.32521

0.34

[M-H]

LPE(20:1)

C25H50NO7P

25

508.34077

508.34086

-0.18

[M-H]-

LPE(20:0)

C25H52NO7P

0.17

[M-H]

-

LPE(22:6)

C27H44NO7P

[M-H]

-

LPE(22:4)

C27H48NO7P

Adenosine diphosphate ribose

C15H23N5O14P2

Psychosine sulfate

C24H47NO10S

26 27

524.27835 528.30968

524.27826 528.30956

0.23

-

28

540.05394

540.05383

0.20

[M-H2O-H]

29

540.28487

540.28479

0.15

[M-H]-

-0.24

[M-H]

-

PS(20:3/0:0)

C26H46NO9P

[M-H]

-

Uridine diphosphategalactose

C15H24N2O17P2

-

30 31

546.28361 565.04768

546.28374 565.04774

-0.11

32

571.28907

571.28889

0.32

[M-H]

PI(16:0/0:0)

C25H49O12P

33

599.32011

599.32019

-0.13

[M-H]-

PI(18:0/0:0)

C27H53O12P

34

601.27844

601.27832

0.20

[M-H2O-H]-

PI(20:4/0:0)

C29H49O12P

35

606.07438

606.07429

0.15

[M-H]-

UDP-N-acetyl-alpha-D-galactosamine

C17H27N3O17P2

36

644.50267

644.50245

0.34

[M-H]-

CerP(d36:1)

C36H72NO6P

37

647.46566

647.46573

-0.11

[M-H]-

PA(16:0/16:0)

C35H69O8P

38 39 40

661.48154 664.62512 670.52647

661.48134 664.62493 670.52634

0.30 0.29 0.19

[M+Na-2H]

-

DG(16:0/22:6/0:0)

C41H68O5

[M-H]

-

Cer(d18:1/24:0(OH))

C42H83NO4

[M-H]

-

GlcCer(d32:1)

C38H73NO8

24

41 42

673.48153 685.51762

673.48138 685.51777

0.22

[M-H]-

PA(16:0/18:1)

C37H71O8P

-0.22

[M-H]

-

PA(P-36:1)

C39H75O7P

-

43

687.49953

687.49940

0.19

[M-H]

DG(20:4/22:6/0:0)

C45H68O5

44

697.48125

697.48138

-0.19

[M-H]-

PA(18:2/18:1)

C39H71O8P

45

699.49692

699.49703

-0.16

[M-H]-

PA(18:1/18:1)

C39H73O8P

-0.17

[M-H]

-

PE(P-34:1)

C39H76NO7P

-

46

700.52854

700.52866

47

701.51275

701.51268

0.10

[M-H]

PA(18:0/18:1)

C39H75O8P

48

715.57577

715.57595

-0.25

[M-H]-

PE-Cer(d38:1)

C40H81N2O6P

49

716.52362

716.52358

0.06

[M-H]-

PE(16:0/18:1)

C39H76NO8P

0.19

[M-H]

-

PE(16:0/18:0)

C39H78NO8P

-

50

718.53937

718.53923

51

721.48143

721.48138

0.07

[M-H]

PA(18:1/20:4)

C41H71O8P

52

722.51291

722.51301

-0.14

[M-H]-

PE(P-16:0/20:4)

C41H74NO7P

53

723.49712

723.49703

0.12

[M-H]-

PA(18:0/20:4)

C41H73O8P

0.10

[M-H]

-

PE(P-36:3)

C41H76NO7P

-

54

724.52873

724.52866

55

726.54452

726.54431

0.29

[M-H]

56

727.52857

727.52833

0.33

[M-H]-

-0.13

57 58

728.55987 738.50778

728.55996 738.50793

-0.20

PE(P-36:2)

C41H78NO7P

PA(18:0/20:2)

C41H77O8P

[M-H]

-

PE(P-18:0/18:1)

C41H80NO7P

[M-H]

-

PE(36:4)

C41H74NO8P

-

59

742.53931

742.53923

0.11

[M-H]

PE(36:2)

C41H78NO8P

60

744.55492

744.55488

0.06

[M-H]-

PE(18:0/18:1)

C41H80NO8P

61

746.51283

746.51301

-0.25

[M-H]-

PE(P-16:0/22:6)

C43H74NO7P

-0.15

[M-H]

-

PA(18:0/22:6)

C43H73O8P

-

62

747.49692

747.49703

63

750.54462

750.54431

0.41

[M-H]

PE(P-18:0/20:4)

C43H78NO7P

64

752.56005

752.55996

0.12

[M-H]-

PE(P-38:3)

C43H80NO7P

-0.13

[M-H]

-

PE(O-38:3)

C43H82NO7P

[M-H]

-

PE(P-38:1)

C43H84NO7P

-

65 66

754.57551 756.59135

754.57561 756.59126

0.12

67

762.50784

762.50793

-0.12

[M-H]

PE(16:0/22:6)

C43H74NO8P

68

766.53916

766.53923

-0.09

[M-H]-

PE(18:0/20:4)

C43H78NO8P

69

770.57047

770.57053

-0.08

[M-H]-

PE(38:2)

C43H82NO8P

0.18

[M-H]

-

PE(38:1)

C43H84NO8P

-

70

772.58632

772.58618

71

774.54419

774.54431

-0.16

[M-H]

PE(P-18:0/22:6)

C45H78NO7P

72

776.56007

776.55996

0.14

[M-H]-

PE(P-40:5)

C45H80NO7P

0.22

[M-H]

-

PE(P-40:4)

C45H82NO7P

[M-H]

-

PS(18:1/18:1)

C42H78NO10P

-

PS(18:0/18:1)

C42H80NO10P

PE(18:0/22:6)

C45H78NO8P

73 74

778.57578 786.52918

778.57561 786.52906

0.15

75

788.54459

788.54471

-0.15

[M-H]

76

790.53942

790.53923

0.24

[M-H]-

-0.15

[M-H]

-

PE(40:4)

C45H82NO8P

[M-H]

-

GlcCer(d18:1/22:0(OH))

C46H89NO9

-

PS(38:8)

C44H70NO10P

PS(38:7)

C44H72NO10P

77 78

794.57041 798.64651

794.57053 798.64646

0.07

79

802.46662

802.46646

0.20

[M-H]

80

804.48203

804.48211

-0.10

[M-H]-

0.20

[M-H]

-

ST(d18:1/18:0)

C42H81NO11S

[M-H]

-

PS(18:1/20:4)

C44H76NO10P

-

81 82

806.54592 808.51328

806.54576 808.51341

-0.16

83

810.52894

810.52906

-0.15

[M-H]

PS(18:0/20:4)

C44H78NO10P

84

816.57633

816.57601

0.39

[M-H]-

PS(38:1)

C44H84NO10P

0.09

[M-H]

-

PG(40:7)

C46H77O10P

[M-H]

-

PG(40:6)

C46H79O10P

85 86

819.51823 821.53368

819.51816 821.53381

-0.16

25

87 88

822.54442 834.52925

822.54431 834.52906

0.13 0.23

[M-H2O-H]-

PE(44:9)

C49H80NO8P

[M-H]

-

PS(18:0/22:6)

C46H78NO10P

-

89

844.60722

844.60731

-0.11

[M-H]

PS(18:1/22:0)

C46H88NO10P

90

856.51356

856.51341

0.18

[M-H]-

PS(42:9)

C48H76NO10P

0.13

[M-H]

-

PI(36:4)

C45H79O13P

[M-H]

-

ST(d18:1/22:0)

C46H89NO11S

-

91 92

857.51866 862.60821

857.51855 862.60836

-0.17

93

876.64892

876.64878

0.16

[M-H]

PE(46:5)

C51H92NO8P

94

878.61262

878.61279

-0.19

[M-H]-

PI-Cer(d40:1(OH))

C46H90NO12P

95

883.53432

883.53420

0.14

[M-H]-

PI(38:5)

C47H81O13P

0.10

[M-H]

-

PI(18:0/20:4)

C47H83O13P

-

96

885.54994

885.54985

97

887.56543

887.56550

-0.08

[M-H]

PI(38:3)

C47H85O13P

98

888.62389

888.62401

-0.14

[M-H]-

ST(d18:1/24:1)

C48H91NO11S

99

890.63977

890.63966

0.12

[M-H]-

ST(d18:1/24:0)

C48H93NO11S

-0.21

[M-H]

-

ST(d18:1/24:1(OH))

C48H91NO12S

[M-H]

-

PI-Cer(d18:1/24:0(OH))

C48H94NO12P

100 101

904.61873 906.64393

904.61892 906.64409

-0.17

26

Supplementary material -- Table S4. Comparison of small molecule detection on mouse brain tissue sections by MALDI MS in negative ion mode using GO, NEDC, and 9AA as the matrices, respectively. Classification

Calculated m/z

Ion form

375.23058

[M-H2O-H]-

PA(P-16:0/0:0)

2

377.24623

[M-H2O-H]

-

3

403.26189

[M-H2O-H]-

4

405.27754

[M-H2O-H]-

No.

Compound

Molecular formula

Matrix GO

NEDC

9AA

C19H39O6P



-



PA(O-16:0/0:0)

C19H41O6P



-

-

PA(P-18:0/0:0)

C21H43O6P



-



Glycerophospholipids Phosphatidic acids (PAs) 1

5

409.23606

PA(O-18:0/0:0)

C21H45O6P



-

-

[M-H]

-

LPA(16:0)

C19H39O7P



-



-

LPA(18:1)

C21H41O7P







LPA(18:0)

C21H43O7P







[M-H2O-H]

-

LPA(20:2)

C23H43O7P



-

-

[M-H2O-H]

-

6

435.25171

[M-H]

7

437.26736

[M-H]-

8 9

443.25680 445.27245

LPA(20:1)

C23H45O7P



-

-

-

LPA(20:4)

C23H39O7P



-

-

LPA(20:3)

C23H41O7P



-

-

10

457.23606

[M-H]

11

459.25171

[M-H]-

647.46573

[M-H]

-

PA(16:0/16:0)

C35H69O8P







[M-H]

-

PA(16:0/18:1)

C37H71O8P







-

12 13

673.48138

14

685.51777

[M-H]

PA(P-36:1)

C39H75O7P







15

695.46573

[M-H]-

PA(18:2/18:2)

C39H69O8P





-

697.48138

[M-H]

-

PA(18:2/18:1)

C39H71O8P



-



[M-H]

-

PA(18:1/18:1)

C39H73O8P







-

16 17

699.49703

18

701.51268

[M-H]

PA(18:0/18:1)

C39H75O8P







19

721.48138

[M-H]-

PA(18:1/20:4)

C41H71O8P



-



723.49703

[M-H]

-

PA(18:0/20:4)

C41H73O8P







[M-H]

-

PA(18:0/20:3)

C41H75O8P



-

-

-

20 21

725.51268

22

727.52833

[M-H]

PA(18:0/20:2)

C41H77O8P



-



23

747.49703

[M-H]-

PA(18:0/22:6)

C43H73O8P







1

391.22550

[M-H]-

CPA(16:0)

C19H37O6P







415.22550

[M-H]

-

CPA(18:2)

C21H37O6P



-



-

Cyclic phosphatidic acids (cPAs)

2 3

417.24115

[M-H]

CPA(18:1)

C21H39O6P







4

419.25680

[M-H]-

CPA(18:0)

C21H41O6P







1

436.28335

[M-H]-

PE(P-16:0/0:0)

C21H44NO6P



-



452.27826

[M-H]

-

LPE(16:0)

C21H44NO7P







-

Phosphatidylethanolamines (PEs)

2 3

464.31465

[M-H]

PE(P-18:0/0:0)

C23H48NO6P







4

476.27826

[M-H]-

LPE(18:2)

C23H44NO7P



-

-

478.29391

-

LPE(18:1)

C23H46NO7P







5

[M-H]

27

480.30956

[M-H]-

LPE(18:0)

C23H48NO7P







7

500.27826

[M-H]

-

LPE(20:4)

C25H44NO7P







8

502.29391

[M-H]-

LPE(20:3)

C25H46NO7P





-

504.30956

[M-H]

-

LPE(20:2)

C25H48NO7P





-

[M-H]

-

LPE(20:1)

C25H50NO7P







-

6

9 10

506.32521

11

508.34086

[M-H]

LPE(20:0)

C25H52NO7P







12

524.27826

[M-H]-

LPE(22:6)

C27H44NO7P







528.30956

[M-H]

-

LPE(22:4)

C27H48NO7P







[M-H]

-

LPE(22:1)

C27H54NO7P

-



-

-

13 14

534.35651

15

552.30956

[M-H]

LPE(24:6)

C29H48NO7P

-



-

16

700.52866

[M-H]-

PE(P-34:1)

C39H76NO7P



-



17

714.50793

[M-H]-

PE(34:2)

C39H74NO8P





-

716.52358

[M-H]

-

PE(16:0/18:1)

C39H76NO8P







-

18 19

718.53923

[M-H]

PE(16:0/18:0)

C39H78NO8P







20

722.51301

[M-H]-

PE(P-16:0/20:4)

C41H74NO7P







21

724.52866

[M-H]-

PE(P-36:3)

C41H76NO7P



-



726.54431

[M-H]

-

PE(P-36:2)

C41H78NO7P







-

22 23

728.55996

[M-H]

PE(P-18:0/18:1)

C41H80NO7P







24

738.50793

[M-H]-

PE(36:4)

C41H74NO8P







25

742.53923

[M-H]-

PE(36:2)

C41H78NO8P







744.55488

[M-H]

-

PE(18:0/18:1)

C41H80NO8P







-

26 27

746.51301

[M-H]

PE(P-16:0/22:6)

C43H74NO7P







28

750.54431

[M-H]-

PE(P-18:0/20:4)

C43H78NO7P







29

752.55996

[M-H]-

PE(P-38:3)

C43H80NO7P



-



754.57561

[M-H]

-

PE(O-38:3)

C43H82NO7P







-

30 31

756.59126

[M-H]

PE(P-38:1)

C43H84NO7P







32

762.50793

[M-H]-

PE(16:0/22:6)

C43H74NO8P







33

764.52358

[M-H]-

PE(38:5)

C43H76NO8P





-

766.53923

[M-H]

-

PE(18:0/20:4)

C43H78NO8P







-

34 35

768.55488

[M-H]

PE(38:3)

C43H80NO8P





-

36

770.57053

[M-H]-

PE(38:2)

C43H82NO8P







37

772.58618

[M-H]-

PE(38:1)

C43H84NO8P







774.54431

[M-H]

-

PE(P-18:0/22:6)

C45H78NO7P







-

38 39

776.55996

[M-H]

PE(P-40:5)

C45H80NO7P







40

778.57561

[M-H]-

PE(P-40:4)

C45H82NO7P







41

788.65386

[M-H]-

PE(O-40:0)

C45H92NO7P



-

-

790.53923

[M-H]

-

PE(18:0/22:6)

C45H78NO8P







-

42 43

794.57053

[M-H]

PE(40:4)

C45H82NO8P







44

796.58618

[M-H]-

PE(40:3)

C45H84NO8P

-



-

45

860.65386

[M-H2O-H]-

PE(46:4)

C51H94NO8P

-



-

862.66952

-

PE(46:3)

C51H96NO8P

-



-

46

[M-H2O-H] -

47

812.65386

[M-H]

PE(O-42:2)

C47H92NO7P



-

-

48

838.53923

[M-H]-

PE(44:10)

C49H78NO8P



-

-

49

840.55488

[M-H]-

PE(44:9)

C49H80NO8P



-

-

PE(44:9)

C49H80NO8P

-

-



PE(46:5)

C51H92NO8P







50 51

822.54431 876.64878

[M-H2O-H] [M-H]

-

-

28

Phosphatidylglycerols (PGs) 1

491.27793

[M-H2O-H]-

PG(18:1/0:0)

C24H47O9P





-

2

497.32488

[M-H]-

PG(O-18:0/0:0)

C24H51O8P



-

-

3

521.32488

[M-H2O-H]-

PG(20:0/0:0)

C26H53O9P



-

-

545.32488

-

4

PG(22:2/0:0)

C28H53O9P



-

-

-

[M-H2O-H]

5

797.53381

[M-H]

PG(38:4)

C44H79O10P



-

-

6

819.51816

[M-H]-

PG(40:7)

C46H77O10P

-





7

821.53381

[M-H]-

PG(40:6)

C46H79O10P



-



857.62771

[M-H]

-

PG(42:2)

C48H91O10P



-

-

-

8 9

859.64336

[M-H]

PG(42:1)

C48H93O10P



-

-

10

883.64336

[M-H]-

PG(44:3)

C50H93O10P



-

-

11

885.65901

[M-H]-

PG(44:2)

C50H95O10P



-

-

1

551.26267

[M-H2O-H]-

phosphatidylinositols (PIs) PI(16:1/0:0)

C25H47O12P



-

-

-

PI(16:0/0:0)

C25H49O12P



-



PI(18:0/0:0)

C27H53O12P











-

PI(20:4/0:0)

C29H49O12P -

-



PI(30:0)

C39H75O13P



-

-

2

571.28889

[M-H]

3

599.32019

[M-H]-

619.28889

[M-H]

-

601.27832

[M-H2O-H]-

781.48725

[M-H]-

793.52364

[M-H]

-

PI(P-32:0)

C41H79O12P



-

-

-

4 5 6 7

803.47160

[M-H]

PI(32:3)

C41H73O13P



-

-

8

831.50290

[M-H]-

PI(34:3)

C43H77O13P



-

-

9

835.53420

[M-H]-

PI(34:1)

C43H81O13P



-

-

849.45595

[M-H]

-

PI(36:8)

C45H71O13P



-

-

-

10 11

855.50290

[M-H]

PI(36:5)

C45H77O13P



-

-

12

857.51855

[M-H]-

PI(36:4)

C45H79O13P







13

883.53420

[M-H]-

PI(38:5)

C47H81O13P







885.54985

[M-H]

-

PI(18:0/20:4)

C47H83O13P







-

14 15

887.56550

[M-H]

PI(38:3)

C47H85O13P



-



16

909.54985

[M-H]-

PI(40:6)

C49H83O13P

-



-

17

933.54985

[M-H]-

PI(42:8)

C51H83O13P



-

-

1

913.48488

[M-H]-

PIP(34:2)

C43H80O16P2



-

-

915.50053

[M-H]

-

PIP(34:1)

C43H82O16P2



-

-

-

PIP(34:0)

C43H84O16P2



-

-

-

-

Phosphatidylinositol monophosphates (PIPs)

2 3

917.51618

[M-H]

1

508.30448

[M-H]-

PS(P-18:0/0:0)

C24H48NO8P



2

518.25244

[M-H]

-

PS(18:3/0:0)

C24H42NO9P



-

-

3

522.28374

[M-H]-

PS(18:0/0:0)

C24H46NO9P

-



-

[M-H2O-H]

-

PS(20:2/0:0)

C26H48NO9P



-

-

[M-H2O-H]

-

PS(20:0/0:0)

C26H52NO9P



-

-

Phosphatidylserines (PSs)

4 5

530.28883 534.32013

29

542.25244

[M-H]-

PS(20:5/0:0)

C26H42NO9P



-

7

544.26809

[M-H]

-

PS(20:4/0:0)

C26H44NO9P



-

-

8

546.28374

[M-H]-

PS(20:3/0:0)

C26H46NO9P



-



9

568.26809

[M-H]-

PS(22:6/0:0)

C28H44NO9P





-

578.34634

[M-H]

-

PS(22:1/0:0)

C28H54NO9P



-

-

-

6

10

-

11

760.51341

[M-H]

PS(34:1)

C40H76NO10P

-



-

12

784.51341

[M-H]-

PS(18:1/18:2)

C42H76NO10P



-

-

786.52906

[M-H]

-

PS(18:1/18:1)

C42H78NO10P







[M-H]

-

PS(18:0/18:1)

C42H80NO10P







-

PS(38:8)

C44H70NO10P



-



PS(38:7)

C44H72NO10P







13 14

788.54471

15

802.46646

[M-H]

16

804.48211

[M-H]-

808.51341

[M-H]

-

PS(18:1/20:4)

C44H76NO10P







[M-H]

-

PS(18:0/20:4)

C44H78NO10P







-

17 18

810.52906

19

812.54471

[M-H]

PS(38:3)

C44H80NO10P





-

20

816.57601

[M-H]-

PS(38:1)

C44H84NO10P







21

826.46646

[M-H]-

PS(40:10)

C46H70NO10P



-

-

828.48211

[M-H]

-

PS(40:9)

C46H72NO10P



-

-

-

22 23

830.49776

[M-H]

PS(18:2/22:6)

C46H74NO10P



-

-

24

834.52906

[M-H]-

PS(18:0/22:6)

C46H78NO10P







25

844.60731

[M-H]-

PS(18:1/22:0)

C46H88NO10P







846.62292

[M-H]

-

PS(18:0/22:0)

C46H90NO10P



-

-

-

26 27

856.51341

[M-H]

PS(42:9)

C48H76NO10P



-



28

870.62296

[M-H]-

PS(42:2)

C48H90NO10P





-

29

872.63861

[M-H]-

PS(42:1)

C48H92NO10P





-

874.65426

[M-H]

-

PS(42:0)

C48H94NO10P





-

-

PS(44:12)

C50H74NO10P

-



-

30 31

878.49776

[M-H]

1

781.62290

[M-H]-

SM(d40:3)

C45H87N2O6P



-

-

2

783.63855

[M-H]-

SM(d40:2)

C45H89N2O6P



-

-

1

536.50482

[M-H]-

Cer(d16:0/18:1)

C34H67NO3



-

-

2

564.53612

[M-H]-

Cer(d36:1)

C36H71NO3



-

-

3

592.56742

[M-H]-

Cer(d38:1)

C38H75NO3



-

-

618.58307

[M-H]

-

Cer(d40:2)

C40H77NO3



-

-

-

-

-

Sphingolipids Sphingomyelins (SMs)

Ceramides (Cers)

4 5

636.59363

[M-H]

Cer(d18:1/22:0(OH))

C40H79NO4



6

638.60928

[M-H]-

Cer(d40:0(OH))

C40H81NO4



-

-

7

644.50245

[M-H]-

CerP(d36:1)

C36H72NO6P







8

646.61437

[M-H]-

Cer(d42:2)

C42H81NO3



-

-

9

648.63002

[M-H]

-

Cer(d42:1)

C42H83NO3



-

-

10

664.62493

[M-H]-

Cer(d18:1/24:0(OH))

C42H83NO4



-



Ceramide phosphoethanolamines (PE-Cers)

30

1

715.57595

[M-H]-

PE-Cer(d38:1)

C40H81N2O6P



-



1

822.55019

[M-H2O-H]-

PI-Cer(t36:0(OH))

C42H84NO13P



-

-

2

836.60222

[M-H]-

PI-Cer(d38:0)

C44H88NO11P



-

-

Ceramide phosphoinositols (PI-Cers)

3 4

850.58149 864.63352

-

PI-Cer(t38:0(OH))

C44H88NO13P



-

-

[M-H]

-

PI-Cer(d40:0)

C46H92NO11P



-

-

-

PI-Cer(d40:1(OH))

C46H90NO12P







PI-Cer(t40:0)

C46H92NO12P



-

-

[M-H2O-H]

5

878.61279

[M-H]

6

880.62844

[M-H]-

906.64409

[M-H]

-

PI-Cer(d18:1/24:0(OH))

C48H94NO12P







-

PI-Cer(d42:0(OH))

C48H96NO12P



-

-

7 8

908.65974

[M-H]

1

670.52634

[M-H]-

GlcCer(d32:1)

C38H73NO8



-



770.61516

[M-H]

-

GlcCer(d38:1(OH))

C44H85NO9



-

-

-

Neutral glycosphingolipids

2 3

780.63589

[M-H]

GlcCer(d40:2)

C46H87NO8



-

-

4

782.65154

[M-H]-

GlcCer(d40:1)

C46H89NO8



-

-

5

796.63081

[M-H]-

GlcCer(d40:2(OH))

C46H87NO9



-

-

798.64646

[M-H]

-

GlcCer(d18:1/22:0(OH))

C46H89NO9







-

6 7

808.66719

[M-H]

GlcCer(d18:1/24:1)

C48H91NO8



-

-

8

810.68284

[M-H]-

GlcCer(d42:1)

C48H93NO8



-

-

9

824.66211

[M-H]-

GlcCer(d42:2(OH))

C48H91NO9



-

-

826.67776

[M-H]

-

GlcCer(d18:1/24:0(OH))

C48H93NO9



-

-

-

10 11

828.69341

[M-H]

GlcCer(d42:0(OH))

C48H95NO9



-

-

12

942.68872

[M-H]-

LacCer (d40:2)

C52H97NO13



-

-

13

944.70437

[M-H]-

LacCer (d40:1)

C52H99NO13



-

-

1

806.54576

[M-H]-

ST(d18:1/18:0)

C42H81NO11S



-



862.60836

[M-H]

-

ST(d18:1/22:0)

C46H89NO11S



-



[M-H]

-

ST(d18:1/24:1)

C48H91NO11S







-

Sulfatides (STs)

2 3

888.62401

4

890.63966

[M-H]

ST(d18:1/24:0)

C48H93NO11S



-



5

904.61892

[M-H]-

ST(d18:1/24:1(OH))

C48H91NO12S







1

661.48134

[M+Na-2H]-

Glycerolipids Diacylglycerols (DGs)

2 3

677.60895 679.62460

DG(16:0/22:6/0:0)

C41H68O5



-



[M-H]

-

DG(18:1/22:0/0:0)

C43H82O5



-

-

[M-H]

-

DG(18:0/22:0/0:0)

C43H84O5



-

-

-

DG(20:4/22:6/0:0)

C45H68O5







4

687.49940

[M-H]

1

841.63516

[M-H]-

TG(52:10)

C55H86O6



-

-

2

849.69776

[M-H]

-

TG(52:6)

C55H94O6



-

-

3

851.71341

[M-H]-

TG(52:5)

C55H96O6



-

-

Triacylglycerols (TGs)

31

867.65081

[M-H]-

TG(54:11)

C57H88O6



-

-

5

869.66646

[M-H]

-

TG(54:10)

C57H90O6



-

-

1

253.21730

[M-H]-

FA(16:1)

C16H30O2



-

-

2

255.23295

[M-H]

-

FA(16:0)

C16H32O2



-



3

279.23291

[M-H]-

FA(18:2)

C18H32O2



-

-

281.24860

[M-H]

-

FA(18:1)

C18H34O2



-



[M-H]

-

FA(18:0)

C18H36O2







-

4

Fatty acids (FAs)

4 5

283.26425

6

303.23295

[M-H]

FA(20:4)

C20H32O2







7

309.27990

[M-H]-

FA(20:1)

C20H38O2



-

-

327.23295

[M-H]

-

FA(22:6)

C22H32O2







[M-H]

-

FA(22:5)

C22H34O2



-

-

-

8 9

329.24860

10

331.26425

[M-H]

FA(22:4)

C22H36O2



-



11

363.32685

[M-H]-

FA(24:2)

C24H44O2



-

-

12

365.34250

[M-H]-

FA(24:1)

C24H46O2



-

-

13

367.35815

[M-H]

-

FA(24:0)

C24H48O2



-

-

1

267.07349

[M-H]-

Inosine

C10H12N4O5





-

306.07653

-

Glutathione

C10H17N3O6S





-

Other compounds

2

[M-H]

-

Stearoylethanolamide

C20H41NO2



-

-

glycerophosphoinositol

C9H19O11P



-

-

hydroxydodecanoyl carnitine

C19H37NO5



-

-

[M-H]-

Eicosapentaenoyl ethanolamide

C22H35NO2



-

-

346.05581

[M-H]-

Adenosine monophosphate (AMP)

C10H14N5O7P







347.03982

[M-H]-

Inosine monophosphate (IMP)

C10H13N4O8P



-

-

361.20205

[M-H]

-

Hydroxycorticosterone

C21H30O5



-

-

[M-H]

-

Tetrahydrocortisone

C21H32O5



-

-

-

3

308.29589

[M-H2O-H]

4

315.04866

[M-H2O-H]-

5

340.24933

[M-H2O-H]

-

6

344.25950

7 8 9 10

363.21770

11

366.26498

[M-H]

12

367.21261

[M-H]-

13

368.28063

[M-H2O-H]

14

369.22826

[M-H]-

-

-

Tetradecadiencarnitine

C21H37NO4



-

-

dihydroxyleukotriene B4

C20H32O6



-

-

hydroxytetradecanoyl carnitine

C21H41NO5



-

-

Prostaglandin G1

C20H34O6



-

-

1-Phosphatidyl-D-myoinositol

C11H19O13P



-

-

15

371.03849

[M-H2O-H]

16

383.33194

[M-H]-

Dehydrocholesterol

C27H44O



-

-

385.34759

[M-H]

-

Cholesterol

C27H46O



-

-

[M-H]

-

7β-hydroxy-cholesterol

C27H39D7O2



-

-

426.02214

[M-H]-

Adenosine diphosphate (ADP)

C10H15N5O10P2







449.32725

-

Coprocholic acid

C27H46O5



-

-

17 18 19 20 21

408.38644

475.22722

[M-H]

[M-H2O-H]

-

-

22

540.05383

[M-H2O-H]

23

540.28479

[M-H]-

Leukotriene D5

C25H38N2O6S



-

-

Adenosine diphosphate ribose

C15H23N5O14P2



-



Psychosine sulfate

C24H47NO10S

-

-



32

24

565.04774

[M-H]-

Uridine diphosphategalactose

C15H24N2O17P2

-

-



25

606.07429

[M-H]-

UDP-N-acetyl-alpha-Dgalactosamine

C17H27N3O17P2

-

-



Note: “√” means the lipid/metabolite could be detected , “-” means the lipid/metabolite could not be detected.

33