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]
1
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.
3
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.
4
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.
6
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.
7
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.
8
Fig. S7. Comparison of NEDC, 9AA, and GO as matrices for lipid detection by MALDI MS in negative ion mode.
9
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.
10
Fig. S10. Representative transmission electron microscope image of GO obtained using a JEM-2011F transmission electron microscope (JEOL, Tokyo, Japan).
11
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