药学学报

No.	t_R/min	Adduct ion	Measured mass (m/z)	Calculated mass (m/z)	Mass accuracy (ppm)	MS/MS (m/z)	Formula	Abbreviation	Metabolite
1	1.35	[M+H]⁺	518.325 4	518.324 7	1.4	500, 335, 258, 184, 104	C₂₆H₄₈NO₇P	PC(18∶3)	LysoPC(18∶3/0∶0)
1.27	[M+HCOO]^-	562.312 6	562.314 5	-3.4	502, 277, 168
2	1.38	[M+H]⁺	468.307 8	468.309 0	-2.6	450, 285, 258, 184, 104	C₂₂H₄₆NO₇P	PC(14∶0)	LysoPC(14∶0/0∶0)
1.29	[M+HCOO]^-	512.298 4	512.298 8	-0.8	452, 227, 168
3	1.48	[M+H]⁺	494.326 7	494.324 7	4.0	476, 311, 258, 184, 104	C₂₄H₄₈NO₇P	PC(16∶1)	LysoPC(16∶1/0∶0)
1.39	[M+HCOO]^-	538.314 0	538.314 5	-0.9	478, 253, 168
4	1.49	[M+H]⁺	568.340 5	568.340 3	0.4	550, 385, 258, 184, 104	C₃₀H₅₀NO₇P	PC(22∶6)	LysoPC(22∶6/0∶0)
1.43	[M+HCOO]^-	612.329 7	612.330 1	-0.7	552, 327, 283, 168
5	1.61	[M+H]⁺	544.339 0	544.340 3	-2.4	526, 361, 258, 184, 104	C₂₈H₅₀NO₇P	PC(20∶4)	LyspPC(20∶4/0∶0)
1.58	[M+HCOO]^-	588.328 9	588.330 1	-2.0	528, 303, 168
6	1.67	[M+H]⁺	520.339 7	520.340 3	-1.2	502, 337, 258, 184, 104	C₂₆H₅₀NO₇P	PC(18∶2)	LysoPC(18∶2/0∶0)
1.66	[M+HCOO]^-	564.329 7	564.330 1	-0.7	504, 279, 168
7	1.92	[M+H]⁺	546.356 9	546.356 0	1.6	528, 363, 258, 184, 104	C₂₈H₅₂NO₇P	PC(20∶3)	LysoPC(20∶3/0∶0)
1.86	[M+HCOO]^-	590.345 2	590.345 8	-1.0	530, 305, 168
8	2.06	[M+H]⁺	496.340 6	496.340 3	0.6	478, 313, 258, 184, 104	C₂₄H₅₀NO₇P	PC(16∶0)	LysoPC(16∶0/0∶0)
2.05	[M+HCOO]^-	540.330 7	540.330 1	1.1	480, 255, 168
9	2.18	[M+H]⁺	522.356 0	522.356 0	0	504, 339, 258, 184, 104	C₂₆H₅₂NO₇P	PC(18∶1)	LysoPC(18∶1/0∶0)
2.18	[M+HCOO]^-	566.345 3	566.345 8	-0.9	506, 281, 168
10	2.34	[M+H]⁺	480.344 4	480.345 4	-2.1	462, 297, 240, 184, 104	C₂₄H₅₀NO₆P	PC(P-16∶0)	LysoPC(P-16∶0/0∶0)
2.34	[M+HCOO]^-	524.336 4	524.335 2	2.3	464, 239, 224, 168
11	2.42	[M+H]⁺	482.360 5	482.361 1	-1.2	464, 299, 240, 184, 104	C₂₄H₅₂NO₆P	PC(O-16∶0)	PC(O-16∶0/0∶0)
2.41	[M+HCOO]^-	526.351 0	526.350 9	0.2	466, 224, 168
12	2.49	[M+H]⁺	510.354 3	510.356 0	-3.3	492, 327, 258, 184, 104	C₂₅H₅₂NO₇P	PC(17∶0)	LysoPC(17∶0/0∶0)
2.49	[M+HCOO]^-	554.344 8	554.345 8	-1.8	494, 269, 168
13	2.54	[M+H]⁺	508.375 7	508.376 7	-2.0	490, 325, 240, 184, 104	C₂₆H₅₄NO₆P	PC(P-18∶0)	LysoPC(P-18∶0/0∶0)
2.53	[M+HCOO]^-	552.367 4	552.366 5	1.6	492, 281, 168
14	2.92	[M+H]⁺	524.372 8	524.371 6	2.3	506, 341, 258, 184, 104	C₂₆H₅₄NO₇P	PC(18∶0)	LysoPC(18∶0/0∶0)
2.91	[M+HCOO]^-	568.363 7	568.361 4	4.0	508, 283, 168
15	3.84	[M+H]⁺	552.401 7	552.402 9	-2.2	534, 369, 258, 184, 104	C₂₈H₅₈NO₇P	PC(20∶0)	LysoPC(20∶0/0∶0)
3.83	[M+HCOO]^-	596.391 4	596.392 7	-2.2	536, 311, 168
16	5.71	[M+H]⁺	804.555 6	804.554 3	1.6	786, 184	C₄₆H₇₈NO₈P	PC(38∶7)	PC(16∶1/22∶6)
5.69	[M+HCOO]^-	848.540 0	848.544 2	-4.9	788, 327, 168
17	5.78	[M+H]⁺	854.569 5	854.570 0	-0.6	836, 671, 568, 544, 184	C₅₀H₈₀NO₈P	PC(42∶10)	PC(22∶6/20∶4)
5.80	[M+HCOO]^-	898.557 3	898.559 7	-2.8	838, 327, 303, 168
18	5.99	[M+H]⁺	675.542 8	675.544 1	-1.9	657, 474, 264, 184	C₃₇H₇₅N₂O₆P	SM(d32∶1)	SM(d18∶1/14∶0)
5.96	[M+HCOO]^-	719.534 9	719.533 9	1.4	659, 588, 282, 227, 168
19	6.01	[M+H]⁺	830.572 9	830.570 0	3.5	544, 526, 184	C₄₈H₈₀NO₈P	PC(40∶8)	PC(20∶4/20∶4)
5.97	[M+HCOO]^-	874.559 1	874.559 8	-0.8	814, 303, 168
20	6.09	[M+H]⁺	701.560 5	701.559 8	1.0	683, 500, 262, 184	C₃₉H₇₇N₂O₆P	SM(d34∶2)	SM(d18∶2/16∶0)
6.07	[M+HCOO]^-	745.548 2	745.549 6	-1.9	685, 614, 279, 255, 168
21	6.30	[M+H]⁺	730.536 4	730.538 7	-3.1	547, 520, 468, 184	C₄₀H₇₆NO₈P	PC(32∶2)	PC(14∶0/18∶2)
6.24	[M+HCOO]^-	774.529 7	774.528 5	1.5	714, 279, 227, 168
22	6.35	[M+H]⁺	806.571 0	806.570 0	1.2	623, 544, 520, 184	C₄₆H₈₀NO₈P	PC(38∶6)	PC(18∶2/20∶4)
6.25	[M+HCOO]^-	850.560 3	850.559 8	0.6	790, 303, 279, 168
23	6.40	[M+H]⁺	756.554 0	756.554 3	-0.4	573, 502, 494, 184	C₄₂H₇₈NO₈P	PC(34∶3)	PC(16∶1/18∶2)
6.63	[M+HCOO]^-	800.543 8	800.544 2	-0.5	740, 279, 253, 168
24	6.45	[M+H]⁺	780.553 2	780.554 3	-1.4	597, 524, 496, 478, 184	C₄₄H₇₈NO₈P	PC(36∶5)	PC(16∶0/20∶5)
6.66	[M+HCOO]^-	824.543 9	824.544 2	-0.4	764, 301, 255, 168
25	6.56	[M+H]⁺	887.565 7	887.565 0	0.8	627, 341, 287, 267	C₄₇H₈₃O₁₃P	PI(38∶4)	PI(18∶0/20∶4)
6.70	[M-H]^-	885.550 2	885.549 3	1.0	303, 283, 241
26	6.59	[M+H]⁺	782.571 5	782.570 0	1.9	599, 520, 502, 184	C₄₄H₈₀NO₈P	PC(36∶4)	PC(18∶2/18∶2)
6.75	[M+HCOO]^-	826.558 0	826.559 8	-2.2	766, 279, 168
27	6.94	[M+H]⁺	806.572 3	806.570 0	2.9	623, 568, 550, 496, 478, 184	C₄₆H₈₀NO₈P	PC(38∶6)	PC(16∶0/22∶6)
6.91	[M+HCOO]^-	850.557 3	850.559 8	-2.9	790, 327, 255, 168
28	7.34	[M+H]⁺	703.575 0	703.575 4	-0.6	685, 520, 502, 264, 184	C₃₉H₇₉N₂O₆P	SM(d34∶1)	SM(d18∶1/16∶0)
7.30	[M+HCOO]^-	747.564 1	747.565 2	-1.5	687, 616, 281, 255, 168
29	7.41	[M+H]⁺	782.571 0	782.570 0	1.3	599, 544, 526, 496, 478, 184	C₄₄H₈₀NO₈P	PC(36∶4)	PC(16∶0/20∶4)
7.41	[M+HCOO]^-	826.557 2	826.559 8	-3.1	766, 303, 255, 168
30	7.48	[M+H]⁺	808.586 4	808.585 6	1.0	625, 544, 526, 522, 504, 184	C₄₆H₈₂NO₈P	PC(38∶5)	PC(18∶1/20∶4)
7.45	[M+HCOO]^-	852.577 8	852.575 5	2.7	792, 303, 281, 168
31	7.53	[M+H]⁺	729.591 9	729.591 1	1.1	711, 264, 184	C₄₁H₈₁N₂O₆P	SM(d36∶2)	SM(d18∶1/18∶1)
7.51	[M+HCOO]^-	773.580 7	773.580 9	-0.3	281, 168
32	7.66	[M+H]⁺	780.553 5	780.554 3	-1.0	597, 520, 502, 184	C₄₄H₇₈NO₈P	PC(36∶5)	PC(18∶2/18∶3)
7.64	[M+HCOO]^-	824.540 5	824.544 2	-4.5	764, 279, 277, 168
33	7.77	[M+H]⁺	758.573 5	758.570 0	4.6	575, 520, 502, 496, 478, 184	C₄₂H₈₀NO₈P	PC(34∶2)	PC(16∶0/18∶2)
7.70	[M+HCOO]^-	802.562 3	802.559 8	3.1	742, 279, 255, 168
34	7.87	[M+H]⁺	784.584 0	784.585 6	-2.0	601, 522, 520, 504, 502, 184	C₄₄H₈₂NO₈P	PC(36∶3)	PC(18∶1/18∶2)
7.82	[M+HCOO]^-	828.578 0	828.585 6	0.2	768, 281, 279, 168
35	8.07	[M+H]⁺	808.584 5	808.585 6	-1.4	625, 524, 506, 184	C₄₆H₈₂NO₈P	PC(38∶5)	PC(18∶0/20∶5)
7.99	[M+HCOO]^-	852.575 9	852.575 5	0.5	792, 301, 283, 168
36	8.09	[M+H]⁺	705.592 5	705.591 1	2.0	687, 266, 184	C₃₉H₈₁N₂O₆P	SM(d34∶0)	SM(d18∶0/16∶0)
8.03	[M+HCOO]^-	749.581 8	749.580 9	1.2	255, 168
37	8.10	[M+H]⁺	766.575 6	766.575 1	0.7	526, 480, 184	C₄₄H₈₀NO₇P	PC(P-36∶4) or PC(O-36∶5)	PC(P-16∶0/20∶4) or PC(O-16∶1/20∶4)
8.06	[M+HCOO]^-	810.563 8	810.564 9	-1.4	750, 303, 168
38	8.21	[M+H]⁺	784.583 9	784.585 6	-2.2	601, 546, 528, 496, 478, 184	C₄₄H₈₂NO₈P	PC(36∶3)	PC(16∶0/20∶3)
8.16	[M+HCOO]^-	828.576 4	828.575 5	1.1	768, 305, 255, 168
39	8.46	[M+H]⁺	768.589 4	768.590 7	-1.7	585, 526, 482, 464, 184	C₄₄H₈₂NO₇P	PC(O-36∶4)	PC(O-16∶0/20∶4)
8.44	[M+HCOO]^-	812.583 6	812.580 5	3.8	752, 464, 303, 168
40	8.54	[M+H]⁺	794.604 9	794.606 4	-1.9	611, 526, 508, 490, 184	C₄₆H₈₄NO₇P	PC(P-38∶4) or PC(O-38∶5)	PC(P-18∶0/20∶4) or PC(O-18∶1/20∶4)
8.55	[M+HCOO]^-	838.597 1	838.596 2	1.1	778, 303, 168
41	8.67	[M+H]⁺	834.600 3	834.601 3	-1.2	651, 568, 524, 184	C₄₈H₈₄NO₈P	PC(40∶6)	PC(18∶0/22∶6)
8.64	[M+HCOO]^-	878.588 1	878.591 1	-3.4	818, 327, 283, 168
42	9.00	[M+H]⁺	744.587 6	744.590 7	-4.2	561, 184	C₄₂H₈₂NO₇P	PC(O-34∶2)	PC(O-16∶0/18∶2)
8.91	[M+HCOO]^-	788.582 8	788.580 5	2.9	728, 464, 279, 241, 168
43	9.09	[M+H]⁺	770.606 4	770.606 4	0	184	C₄₄H₈₄NO₇P	PC(P-36∶2) or PC(O-36∶3)	PC(P-18∶0/18∶2) or PC(O-18∶1/18∶2)
8.95	[M+HCOO]^-	814.557 6	814.559 8	-2.7	279, 168
44	9.29	[M+H]⁺	734.568 8	734.570 0	-1.6	551, 496, 478, 184	C₄₀H₈₀NO₈P	PC(32∶0)	PC(16∶0/16∶0)
9.20	[M+HCOO]^-	778.560 0	778.559 8	0.3	718, 255, 168
45	9.34	[M+H]⁺	810.601 5	810.601 3	0.2	627, 544, 524, 184	C₄₆H₈₄NO₈P	PC(38∶4)	PC(18∶0/20∶4)
9.29	[M+HCOO]^-	854.593 2	854.591 1	2.5	794, 303, 283, 168
46	9.38	[M+H]⁺	731.609 2	731.606 7	3.4	713, 548, 530, 264, 184	C₄₁H₈₃N₂O₆P	SM(d36∶1)	SM(d18∶1/18∶0)
9.36	[M+HCOO]^-	775.595 4	775.596 5	-1.4	715, 644, 283, 281, 168
47	9.42	[M+H]⁺	760.583 9	760.585 6	-2.2	577, 522, 496, 184	C₄₂H₈₂NO₈P	PC(34∶1)	PC(16∶0/18∶1)
9.39	[M+HCOO]^-	804.577 4	804.575 5	2.4	744, 281, 255, 168
48	9.86	[M+H]⁺	786.600 3	786.601 3	-1.3	603, 524, 520, 184	C₄₄H₈₄NO₈P	PC(36∶2)	PC(18∶0/18∶2)
9.77	[M+HCOO]^-	830.590 9	830.591 1	-0.2	770, 283, 279, 168
49	10.24	[M+H]⁺	836.618 5	836.616 9	1.9	653, 524, 184	C₄₈H₈₆NO₈P	PC(40∶5)	PC(18∶0/22∶5)
10.15	[M+HCOO]^-	880.608 8	880.606 8	2.3	820, 329, 283, 168
50	10.37	[M+H]⁺	812.613 4	812.616 9	-4.3	629, 524, 184	C₄₆H₈₆NO₈P	PC(38∶3)	PC(18∶0/20∶3)
10.34	[M+HCOO]^-	856.605 2	856.606 8	-1.9	796, 305, 283, 168
51	10.65	[M+H]⁺	774.602 3	774.601 3	1.3	/	C₄₃H₈₄NO₈P	PE(38∶1)	PE(20∶0/18∶1)
10.57	[M+HCOO]^-	818.593 8	818.591 1	3.3	281, 196, 140
52	10.73	[M+H]⁺	822.636 4	822.637 7	-1.6	184	C₄₈H₈₈NO₇P	PC(O-40∶5)	PC(O-18∶0/22∶5)
10.63	[M+HCOO]^-	866.672 0	866.627 5	-0.6	806, 343, 255, 168
53	10.81	[M+H]⁺	796.621 6	796.622 0	-0.5	613, 510, 184	C₄₆H₈₆NO₇P	PC(O-38∶4)	PC(O-18∶0/20∶4)
10.71	[M+HCOO]^-	840.612 8	840.611 8	1.2	780, 303, 269, 168
54	10.84	[M+H]⁺	746.607 1	746.606 4	0.9	563, 508, 478, 184	C₄₂H₈₄NO₇P	PC(O-34∶1)	PC(O-18∶1/16∶0)
10.71	[M+HCOO]^-	790.597 1	790.596 2	1.1	730, 281, 255, 168
55	10.86	[M+H]⁺	720.589 1	720.590 7	-2.2	537, 482, 184, 104	C₄₀H₈₂NO₇P	PC(O-32∶0)	PC(O-16∶0/16∶0)
10.77	[M+HCOO]^-	764.579 3	764.580 5	-1.6	704, 255, 168
56	11.00	[M+H]⁺	752.561 3	752.559 4	2.5	/	C₄₃H₇₈NO₇P	PE(P-38∶4)	PE(P-18∶0/20∶4)
10.95	[M-H]^-	750.544 9	750.543 8	1.5	464, 446, 303, 267, 259, 196, 140
57	11.06	[M+H]⁺	838.633 0	838.632 6	0.5	655, 552, 544, 184	C₄₈H₈₈NO₈P	PC(40∶4)	PC(20∶0/20∶4)
11.06	[M+HCOO]^-	882.618 4	882.622 4	-4.5	822, 331, 303, 168
58	11.41	[M+H]⁺	772.622 8	772.622 0	-2.1	589, 510, 492, 184	C₄₄H₈₆NO₇P	PC(O-36∶2)	PC(O-18∶0/18∶2)
11.33	[M+HCOO]^-	816.609 6	816.611 8	-2.7	756, 279, 269, 168
59	11.74	[M+H]⁺	728.560 4	728.559 4	1.4	/	C₄₁H₇₈NO₇P	PE(P-36∶2)	PE(P-18∶0/18∶2)
11.60	[M-H]^-	726.545 3	726.543 8	2.1	464, 446, 279, 267, 196, 140
60	11.84	[M+H]⁺	762.604 2	762.601 3	3.8	579, 524, 506, 496, 478, 184	C₄₂H₈₄NO₈P	PC(34∶0)	PC(18∶0/16∶0)
11.77	[M+HCOO]^-	806.588 8	806.591 1	-2.9	746, 283, 255, 168
61	11.96	[M+H]⁺	788.618 8	788.616 9	2.4	603, 524, 184	C₄₄H₈₆NO₈P	PC(36∶1)	PC(18∶0/18∶1)
11.81	[M+HCOO]^-	832.606 4	832.606 8	-0.5	772, 283, 281, 168
62	11.96	[M+H]⁺	811.669 4	811.669 3	0.1	793, 628, 610, 262, 184	C₄₇H₉₁N₂O₆P	SM(d42∶3)	SM(d18∶2/24∶1)
11.89	[M+HCOO]^-	855.659 8	855.659 1	0.8	795, 724, 303, 168
63	12.00	[M+H]⁺	759.638 3	759.638 0	0.4	741, 576, 558, 264, 184	C₄₃H₈₇N₂O₆P	SM(d38∶1)	SM(d18∶1/20∶0)
11.96	[M+HCOO]^-	803.628 8	803.627 8	1.2	743, 672, 281, 279, 168
64	12.18	[M+H]⁺	785.654 9	785.653 7	1.5	767, 602, 584, 262, 184	C₄₅H₈₉N₂O₆P	SM(d40∶2)	SM(d18∶2/22∶0)
12.15	[M+HCOO]^-	829.640 6	829.643 5	-3.5	769, 698, 303, 279, 168
65	12.19	[M+H]⁺	814.632 9	814.632 6	0.4	631, 548, 530, 524, 506, 184	C₄₆H₈₈NO₈P	PC(38∶2)	PC(18∶0/20∶2)
12.45	[M+HCOO]^-	858.620 8	858.622 4	-1.9	307, 283, 168
66	13.57	[M+H]⁺	773.651 4	773.653 7	-3.0	755, 590, 572, 264, 184	C₄₄H₈₉N₂O₆P	SM(d39∶1)	SM(d18∶1/21∶0)
13.50	[M+HCOO]^-	817.644 5	817.643 5	1.2	757, 686, 607, 309, 281, 168
67	13.70	[M+H]⁺	799.671 2	799.669 3	2.4	781, 616, 598, 262, 184	C₄₆H₉₁N₂O₆P	SM(d41∶2)	SM(d18∶2/23∶0)
13.64	[M+HCOO]^-	843.661 3	843.659 1	2.6	783, 712, 633, 307, 279, 168
68	14.02	[M+H]⁺	730.576 8	730.575 1	2.3	/	C₄₁H₈₀NO₇P	PE(P-36∶1)	PE(P-18∶0/18∶1)
13.88	[M-H]^-	728.560 1	728.559 4	1.0	464, 446, 281, 267, 196, 140
69	14.30	[M+H]⁺	813.685 8	813.685 0	1.0	795, 630, 612, 264, 184	C₄₇H₉₃N₂O₆P	SM(d42∶2)	SM(d18∶1/24∶1)
14.20	[M+HCOO]^-	857.677 1	857.674 8	2.7	797, 726, 647, 365, 281, 168
70	14.46	[M+H]⁺	787.672 9	787.669 3	4.6	769, 604, 586, 264, 184	C₄₅H₉₁N₂O₆P	SM(d40∶1)	SM(d18∶1/22∶0)
14.36	[M+HCOO]^-	831.662 0	831.659 1	3.5	771, 700, 621, 339, 279, 168
71	14.63	[M+H]⁺	813.685 7	813.685 0	0.9	795, 630, 612, 262, 184	C₄₇H₉₃N₂O₆P	SM(d42∶2)	SM(d18∶2/24∶0)
14.46	[M+HCOO]^-	857.676 1	857.674 8	1.5	797, 726, 647, 367, 168
72	14.68	[M+H]⁺	784.654 9	784.658 4	-4.5	766, 282, 264	C₄₆H₉₀NO₆P	CerP(d44∶2)	CerP(d18∶1/26∶1)
14.64	[M+HCOO]^-	828.649 6	828.648 2	1.7	620, 263
73	14.96	[M+H]⁺	878.697 5	878.700 3	-3.2	184	C₅₂H₉₆NO₇P	PC(O-44∶5)	PC(O-22∶2/22∶3)
14.85	[M+HCOO]^-	922.689 2	922.690 1	-1.0	862, 303, 168
74	15.07	[M+H]⁺	789.682 4	789.685 0	-3.3	771, 606, 266, 184	C₄₅H₉₃N₂O₆P	SM(d40∶0)	SM(d18∶0/22∶0)
14.91	[M+HCOO]^-	833.672 5	833.674 8	-2.8	773, 702, 623, 279, 168
75	15.15	[M+H]⁺	801.686 3	801.685 0	1.6	783, 618, 600, 264, 184	C₄₆H₉₃N₂O₆P	SM(d41∶1)	SM(d18∶1/23∶0)
15.01	[M+HCOO]^-	845.674 2	845.674 8	-0.7	785, 714, 635, 616, 281, 168
76	15.26	[M+H]⁺	648.628 2	648.629 5	-2.0	630, 612, 280, 262	C₄₂H₈₁NO₃	Cer(d42∶2)	Cer(d18∶2/24∶0)
15.21	[M+HCOO]^-	692.620 1	692.619 3	1.2	367
77	15.36	[M+H]⁺	622.614 1	622.613 8	0.5	604, 586, 282, 264	C₄₀H₇₉NO₃	Cer(d40∶1)	Cer(d18∶1/22∶0)
15.31	[M+HCOO]^-	666.603 0	666.603 7	-1.1	364, 263
78	15.61	[M+H]⁺	815.700 3	815.700 6	-0.4	797, 632, 614, 264, 184	C₄₇H₉₅N₂O₆P	SM(d42∶1)	SM(d18∶1/24∶0)
15.56	[M+HCOO]^-	859.690 3	859.690 4	-0.1	799, 728, 649, 367, 168
79	15.62	[M+H]⁺	624.630 9	624.629 5	2.2	606, 588, 284, 266	C₄₀H₈₁NO₃	Cer(d40∶0)	Cer(d18∶0/22∶0)
15.59	[M+HCOO]^-	668.619 4	668.619 3	0.1	364
80	15.72	[M+H]⁺	636.631 5	636.629 5	3.1	618, 600, 282, 264	C₄₁H₈₁NO₃	Cer(d41∶1)	Cer(d18∶1/23∶0)
15.68	[M+HCOO]^-	680.620 2	680.619 3	1.3	352, 263
81	16.03	[M+H]⁺	650.643 3	650.645 1	-2.8	632, 614, 602, 282, 264	C₄₂H₈₃NO₃	Cer(d42∶1)	Cer(d18∶1/24∶0)
16.03	[M+HCOO]^-	694.633 2	694.635 0	-2.6	630, 618, 408, 392, 367, 263, 237
82	16.23	[M+H]⁺	652.661 9	652.660 8	1.7	634, 616, 284, 266	C₄₂H₈₅NO₃	Cer(d42∶0)	Cer(d18∶0/24∶0)
16.23	[M+HCOO]^-	696.651 9	696.650 6	1.9	367

No.	t_R/min	Adduct ion	Measured mass (m/z)	Calculated mass (m/z)	Mass accuracy (ppm)	MS/MS (m/z)	Formula	Abbreviation	Metabolite
1	1.35	[M+H]⁺	518.325 4	518.324 7	1.4	500, 335, 258, 184, 104	C₂₆H₄₈NO₇P	PC(18∶3)	LysoPC(18∶3/0∶0)
1.27	[M+HCOO]^-	562.312 6	562.314 5	-3.4	502, 277, 168
2	1.38	[M+H]⁺	468.307 8	468.309 0	-2.6	450, 285, 258, 184, 104	C₂₂H₄₆NO₇P	PC(14∶0)	LysoPC(14∶0/0∶0)
1.29	[M+HCOO]^-	512.298 4	512.298 8	-0.8	452, 227, 168
3	1.48	[M+H]⁺	494.326 7	494.324 7	4.0	476, 311, 258, 184, 104	C₂₄H₄₈NO₇P	PC(16∶1)	LysoPC(16∶1/0∶0)
1.39	[M+HCOO]^-	538.314 0	538.314 5	-0.9	478, 253, 168
4	1.49	[M+H]⁺	568.340 5	568.340 3	0.4	550, 385, 258, 184, 104	C₃₀H₅₀NO₇P	PC(22∶6)	LysoPC(22∶6/0∶0)
1.43	[M+HCOO]^-	612.329 7	612.330 1	-0.7	552, 327, 283, 168
5	1.61	[M+H]⁺	544.339 0	544.340 3	-2.4	526, 361, 258, 184, 104	C₂₈H₅₀NO₇P	PC(20∶4)	LyspPC(20∶4/0∶0)
1.58	[M+HCOO]^-	588.328 9	588.330 1	-2.0	528, 303, 168
6	1.67	[M+H]⁺	520.339 7	520.340 3	-1.2	502, 337, 258, 184, 104	C₂₆H₅₀NO₇P	PC(18∶2)	LysoPC(18∶2/0∶0)
1.66	[M+HCOO]^-	564.329 7	564.330 1	-0.7	504, 279, 168
7	1.92	[M+H]⁺	546.356 9	546.356 0	1.6	528, 363, 258, 184, 104	C₂₈H₅₂NO₇P	PC(20∶3)	LysoPC(20∶3/0∶0)
1.86	[M+HCOO]^-	590.345 2	590.345 8	-1.0	530, 305, 168
8	2.06	[M+H]⁺	496.340 6	496.340 3	0.6	478, 313, 258, 184, 104	C₂₄H₅₀NO₇P	PC(16∶0)	LysoPC(16∶0/0∶0)
2.05	[M+HCOO]^-	540.330 7	540.330 1	1.1	480, 255, 168
9	2.18	[M+H]⁺	522.356 0	522.356 0	0	504, 339, 258, 184, 104	C₂₆H₅₂NO₇P	PC(18∶1)	LysoPC(18∶1/0∶0)
2.18	[M+HCOO]^-	566.345 3	566.345 8	-0.9	506, 281, 168
10	2.34	[M+H]⁺	480.344 4	480.345 4	-2.1	462, 297, 240, 184, 104	C₂₄H₅₀NO₆P	PC(P-16∶0)	LysoPC(P-16∶0/0∶0)
2.34	[M+HCOO]^-	524.336 4	524.335 2	2.3	464, 239, 224, 168
11	2.42	[M+H]⁺	482.360 5	482.361 1	-1.2	464, 299, 240, 184, 104	C₂₄H₅₂NO₆P	PC(O-16∶0)	PC(O-16∶0/0∶0)
2.41	[M+HCOO]^-	526.351 0	526.350 9	0.2	466, 224, 168
12	2.49	[M+H]⁺	510.354 3	510.356 0	-3.3	492, 327, 258, 184, 104	C₂₅H₅₂NO₇P	PC(17∶0)	LysoPC(17∶0/0∶0)
2.49	[M+HCOO]^-	554.344 8	554.345 8	-1.8	494, 269, 168
13	2.54	[M+H]⁺	508.375 7	508.376 7	-2.0	490, 325, 240, 184, 104	C₂₆H₅₄NO₆P	PC(P-18∶0)	LysoPC(P-18∶0/0∶0)
2.53	[M+HCOO]^-	552.367 4	552.366 5	1.6	492, 281, 168
14	2.92	[M+H]⁺	524.372 8	524.371 6	2.3	506, 341, 258, 184, 104	C₂₆H₅₄NO₇P	PC(18∶0)	LysoPC(18∶0/0∶0)
2.91	[M+HCOO]^-	568.363 7	568.361 4	4.0	508, 283, 168
15	3.84	[M+H]⁺	552.401 7	552.402 9	-2.2	534, 369, 258, 184, 104	C₂₈H₅₈NO₇P	PC(20∶0)	LysoPC(20∶0/0∶0)
3.83	[M+HCOO]^-	596.391 4	596.392 7	-2.2	536, 311, 168
16	5.71	[M+H]⁺	804.555 6	804.554 3	1.6	786, 184	C₄₆H₇₈NO₈P	PC(38∶7)	PC(16∶1/22∶6)
5.69	[M+HCOO]^-	848.540 0	848.544 2	-4.9	788, 327, 168
17	5.78	[M+H]⁺	854.569 5	854.570 0	-0.6	836, 671, 568, 544, 184	C₅₀H₈₀NO₈P	PC(42∶10)	PC(22∶6/20∶4)
5.80	[M+HCOO]^-	898.557 3	898.559 7	-2.8	838, 327, 303, 168
18	5.99	[M+H]⁺	675.542 8	675.544 1	-1.9	657, 474, 264, 184	C₃₇H₇₅N₂O₆P	SM(d32∶1)	SM(d18∶1/14∶0)
5.96	[M+HCOO]^-	719.534 9	719.533 9	1.4	659, 588, 282, 227, 168
19	6.01	[M+H]⁺	830.572 9	830.570 0	3.5	544, 526, 184	C₄₈H₈₀NO₈P	PC(40∶8)	PC(20∶4/20∶4)
5.97	[M+HCOO]^-	874.559 1	874.559 8	-0.8	814, 303, 168
20	6.09	[M+H]⁺	701.560 5	701.559 8	1.0	683, 500, 262, 184	C₃₉H₇₇N₂O₆P	SM(d34∶2)	SM(d18∶2/16∶0)
6.07	[M+HCOO]^-	745.548 2	745.549 6	-1.9	685, 614, 279, 255, 168
21	6.30	[M+H]⁺	730.536 4	730.538 7	-3.1	547, 520, 468, 184	C₄₀H₇₆NO₈P	PC(32∶2)	PC(14∶0/18∶2)
6.24	[M+HCOO]^-	774.529 7	774.528 5	1.5	714, 279, 227, 168
22	6.35	[M+H]⁺	806.571 0	806.570 0	1.2	623, 544, 520, 184	C₄₆H₈₀NO₈P	PC(38∶6)	PC(18∶2/20∶4)
6.25	[M+HCOO]^-	850.560 3	850.559 8	0.6	790, 303, 279, 168
23	6.40	[M+H]⁺	756.554 0	756.554 3	-0.4	573, 502, 494, 184	C₄₂H₇₈NO₈P	PC(34∶3)	PC(16∶1/18∶2)
6.63	[M+HCOO]^-	800.543 8	800.544 2	-0.5	740, 279, 253, 168
24	6.45	[M+H]⁺	780.553 2	780.554 3	-1.4	597, 524, 496, 478, 184	C₄₄H₇₈NO₈P	PC(36∶5)	PC(16∶0/20∶5)
6.66	[M+HCOO]^-	824.543 9	824.544 2	-0.4	764, 301, 255, 168
25	6.56	[M+H]⁺	887.565 7	887.565 0	0.8	627, 341, 287, 267	C₄₇H₈₃O₁₃P	PI(38∶4)	PI(18∶0/20∶4)
6.70	[M-H]^-	885.550 2	885.549 3	1.0	303, 283, 241
26	6.59	[M+H]⁺	782.571 5	782.570 0	1.9	599, 520, 502, 184	C₄₄H₈₀NO₈P	PC(36∶4)	PC(18∶2/18∶2)
6.75	[M+HCOO]^-	826.558 0	826.559 8	-2.2	766, 279, 168
27	6.94	[M+H]⁺	806.572 3	806.570 0	2.9	623, 568, 550, 496, 478, 184	C₄₆H₈₀NO₈P	PC(38∶6)	PC(16∶0/22∶6)
6.91	[M+HCOO]^-	850.557 3	850.559 8	-2.9	790, 327, 255, 168
28	7.34	[M+H]⁺	703.575 0	703.575 4	-0.6	685, 520, 502, 264, 184	C₃₉H₇₉N₂O₆P	SM(d34∶1)	SM(d18∶1/16∶0)
7.30	[M+HCOO]^-	747.564 1	747.565 2	-1.5	687, 616, 281, 255, 168
29	7.41	[M+H]⁺	782.571 0	782.570 0	1.3	599, 544, 526, 496, 478, 184	C₄₄H₈₀NO₈P	PC(36∶4)	PC(16∶0/20∶4)
7.41	[M+HCOO]^-	826.557 2	826.559 8	-3.1	766, 303, 255, 168
30	7.48	[M+H]⁺	808.586 4	808.585 6	1.0	625, 544, 526, 522, 504, 184	C₄₆H₈₂NO₈P	PC(38∶5)	PC(18∶1/20∶4)
7.45	[M+HCOO]^-	852.577 8	852.575 5	2.7	792, 303, 281, 168
31	7.53	[M+H]⁺	729.591 9	729.591 1	1.1	711, 264, 184	C₄₁H₈₁N₂O₆P	SM(d36∶2)	SM(d18∶1/18∶1)
7.51	[M+HCOO]^-	773.580 7	773.580 9	-0.3	281, 168
32	7.66	[M+H]⁺	780.553 5	780.554 3	-1.0	597, 520, 502, 184	C₄₄H₇₈NO₈P	PC(36∶5)	PC(18∶2/18∶3)
7.64	[M+HCOO]^-	824.540 5	824.544 2	-4.5	764, 279, 277, 168
33	7.77	[M+H]⁺	758.573 5	758.570 0	4.6	575, 520, 502, 496, 478, 184	C₄₂H₈₀NO₈P	PC(34∶2)	PC(16∶0/18∶2)
7.70	[M+HCOO]^-	802.562 3	802.559 8	3.1	742, 279, 255, 168
34	7.87	[M+H]⁺	784.584 0	784.585 6	-2.0	601, 522, 520, 504, 502, 184	C₄₄H₈₂NO₈P	PC(36∶3)	PC(18∶1/18∶2)
7.82	[M+HCOO]^-	828.578 0	828.585 6	0.2	768, 281, 279, 168
35	8.07	[M+H]⁺	808.584 5	808.585 6	-1.4	625, 524, 506, 184	C₄₆H₈₂NO₈P	PC(38∶5)	PC(18∶0/20∶5)
7.99	[M+HCOO]^-	852.575 9	852.575 5	0.5	792, 301, 283, 168
36	8.09	[M+H]⁺	705.592 5	705.591 1	2.0	687, 266, 184	C₃₉H₈₁N₂O₆P	SM(d34∶0)	SM(d18∶0/16∶0)
8.03	[M+HCOO]^-	749.581 8	749.580 9	1.2	255, 168
37	8.10	[M+H]⁺	766.575 6	766.575 1	0.7	526, 480, 184	C₄₄H₈₀NO₇P	PC(P-36∶4) or PC(O-36∶5)	PC(P-16∶0/20∶4) or PC(O-16∶1/20∶4)
8.06	[M+HCOO]^-	810.563 8	810.564 9	-1.4	750, 303, 168
38	8.21	[M+H]⁺	784.583 9	784.585 6	-2.2	601, 546, 528, 496, 478, 184	C₄₄H₈₂NO₈P	PC(36∶3)	PC(16∶0/20∶3)
8.16	[M+HCOO]^-	828.576 4	828.575 5	1.1	768, 305, 255, 168
39	8.46	[M+H]⁺	768.589 4	768.590 7	-1.7	585, 526, 482, 464, 184	C₄₄H₈₂NO₇P	PC(O-36∶4)	PC(O-16∶0/20∶4)
8.44	[M+HCOO]^-	812.583 6	812.580 5	3.8	752, 464, 303, 168
40	8.54	[M+H]⁺	794.604 9	794.606 4	-1.9	611, 526, 508, 490, 184	C₄₆H₈₄NO₇P	PC(P-38∶4) or PC(O-38∶5)	PC(P-18∶0/20∶4) or PC(O-18∶1/20∶4)
8.55	[M+HCOO]^-	838.597 1	838.596 2	1.1	778, 303, 168
41	8.67	[M+H]⁺	834.600 3	834.601 3	-1.2	651, 568, 524, 184	C₄₈H₈₄NO₈P	PC(40∶6)	PC(18∶0/22∶6)
8.64	[M+HCOO]^-	878.588 1	878.591 1	-3.4	818, 327, 283, 168
42	9.00	[M+H]⁺	744.587 6	744.590 7	-4.2	561, 184	C₄₂H₈₂NO₇P	PC(O-34∶2)	PC(O-16∶0/18∶2)
8.91	[M+HCOO]^-	788.582 8	788.580 5	2.9	728, 464, 279, 241, 168
43	9.09	[M+H]⁺	770.606 4	770.606 4	0	184	C₄₄H₈₄NO₇P	PC(P-36∶2) or PC(O-36∶3)	PC(P-18∶0/18∶2) or PC(O-18∶1/18∶2)
8.95	[M+HCOO]^-	814.557 6	814.559 8	-2.7	279, 168
44	9.29	[M+H]⁺	734.568 8	734.570 0	-1.6	551, 496, 478, 184	C₄₀H₈₀NO₈P	PC(32∶0)	PC(16∶0/16∶0)
9.20	[M+HCOO]^-	778.560 0	778.559 8	0.3	718, 255, 168
45	9.34	[M+H]⁺	810.601 5	810.601 3	0.2	627, 544, 524, 184	C₄₆H₈₄NO₈P	PC(38∶4)	PC(18∶0/20∶4)
9.29	[M+HCOO]^-	854.593 2	854.591 1	2.5	794, 303, 283, 168
46	9.38	[M+H]⁺	731.609 2	731.606 7	3.4	713, 548, 530, 264, 184	C₄₁H₈₃N₂O₆P	SM(d36∶1)	SM(d18∶1/18∶0)
9.36	[M+HCOO]^-	775.595 4	775.596 5	-1.4	715, 644, 283, 281, 168
47	9.42	[M+H]⁺	760.583 9	760.585 6	-2.2	577, 522, 496, 184	C₄₂H₈₂NO₈P	PC(34∶1)	PC(16∶0/18∶1)
9.39	[M+HCOO]^-	804.577 4	804.575 5	2.4	744, 281, 255, 168
48	9.86	[M+H]⁺	786.600 3	786.601 3	-1.3	603, 524, 520, 184	C₄₄H₈₄NO₈P	PC(36∶2)	PC(18∶0/18∶2)
9.77	[M+HCOO]^-	830.590 9	830.591 1	-0.2	770, 283, 279, 168
49	10.24	[M+H]⁺	836.618 5	836.616 9	1.9	653, 524, 184	C₄₈H₈₆NO₈P	PC(40∶5)	PC(18∶0/22∶5)
10.15	[M+HCOO]^-	880.608 8	880.606 8	2.3	820, 329, 283, 168
50	10.37	[M+H]⁺	812.613 4	812.616 9	-4.3	629, 524, 184	C₄₆H₈₆NO₈P	PC(38∶3)	PC(18∶0/20∶3)
10.34	[M+HCOO]^-	856.605 2	856.606 8	-1.9	796, 305, 283, 168
51	10.65	[M+H]⁺	774.602 3	774.601 3	1.3	/	C₄₃H₈₄NO₈P	PE(38∶1)	PE(20∶0/18∶1)
10.57	[M+HCOO]^-	818.593 8	818.591 1	3.3	281, 196, 140
52	10.73	[M+H]⁺	822.636 4	822.637 7	-1.6	184	C₄₈H₈₈NO₇P	PC(O-40∶5)	PC(O-18∶0/22∶5)
10.63	[M+HCOO]^-	866.672 0	866.627 5	-0.6	806, 343, 255, 168
53	10.81	[M+H]⁺	796.621 6	796.622 0	-0.5	613, 510, 184	C₄₆H₈₆NO₇P	PC(O-38∶4)	PC(O-18∶0/20∶4)
10.71	[M+HCOO]^-	840.612 8	840.611 8	1.2	780, 303, 269, 168
54	10.84	[M+H]⁺	746.607 1	746.606 4	0.9	563, 508, 478, 184	C₄₂H₈₄NO₇P	PC(O-34∶1)	PC(O-18∶1/16∶0)
10.71	[M+HCOO]^-	790.597 1	790.596 2	1.1	730, 281, 255, 168
55	10.86	[M+H]⁺	720.589 1	720.590 7	-2.2	537, 482, 184, 104	C₄₀H₈₂NO₇P	PC(O-32∶0)	PC(O-16∶0/16∶0)
10.77	[M+HCOO]^-	764.579 3	764.580 5	-1.6	704, 255, 168
56	11.00	[M+H]⁺	752.561 3	752.559 4	2.5	/	C₄₃H₇₈NO₇P	PE(P-38∶4)	PE(P-18∶0/20∶4)
10.95	[M-H]^-	750.544 9	750.543 8	1.5	464, 446, 303, 267, 259, 196, 140
57	11.06	[M+H]⁺	838.633 0	838.632 6	0.5	655, 552, 544, 184	C₄₈H₈₈NO₈P	PC(40∶4)	PC(20∶0/20∶4)
11.06	[M+HCOO]^-	882.618 4	882.622 4	-4.5	822, 331, 303, 168
58	11.41	[M+H]⁺	772.622 8	772.622 0	-2.1	589, 510, 492, 184	C₄₄H₈₆NO₇P	PC(O-36∶2)	PC(O-18∶0/18∶2)
11.33	[M+HCOO]^-	816.609 6	816.611 8	-2.7	756, 279, 269, 168
59	11.74	[M+H]⁺	728.560 4	728.559 4	1.4	/	C₄₁H₇₈NO₇P	PE(P-36∶2)	PE(P-18∶0/18∶2)
11.60	[M-H]^-	726.545 3	726.543 8	2.1	464, 446, 279, 267, 196, 140
60	11.84	[M+H]⁺	762.604 2	762.601 3	3.8	579, 524, 506, 496, 478, 184	C₄₂H₈₄NO₈P	PC(34∶0)	PC(18∶0/16∶0)
11.77	[M+HCOO]^-	806.588 8	806.591 1	-2.9	746, 283, 255, 168
61	11.96	[M+H]⁺	788.618 8	788.616 9	2.4	603, 524, 184	C₄₄H₈₆NO₈P	PC(36∶1)	PC(18∶0/18∶1)
11.81	[M+HCOO]^-	832.606 4	832.606 8	-0.5	772, 283, 281, 168
62	11.96	[M+H]⁺	811.669 4	811.669 3	0.1	793, 628, 610, 262, 184	C₄₇H₉₁N₂O₆P	SM(d42∶3)	SM(d18∶2/24∶1)
11.89	[M+HCOO]^-	855.659 8	855.659 1	0.8	795, 724, 303, 168
63	12.00	[M+H]⁺	759.638 3	759.638 0	0.4	741, 576, 558, 264, 184	C₄₃H₈₇N₂O₆P	SM(d38∶1)	SM(d18∶1/20∶0)
11.96	[M+HCOO]^-	803.628 8	803.627 8	1.2	743, 672, 281, 279, 168
64	12.18	[M+H]⁺	785.654 9	785.653 7	1.5	767, 602, 584, 262, 184	C₄₅H₈₉N₂O₆P	SM(d40∶2)	SM(d18∶2/22∶0)
12.15	[M+HCOO]^-	829.640 6	829.643 5	-3.5	769, 698, 303, 279, 168
65	12.19	[M+H]⁺	814.632 9	814.632 6	0.4	631, 548, 530, 524, 506, 184	C₄₆H₈₈NO₈P	PC(38∶2)	PC(18∶0/20∶2)
12.45	[M+HCOO]^-	858.620 8	858.622 4	-1.9	307, 283, 168
66	13.57	[M+H]⁺	773.651 4	773.653 7	-3.0	755, 590, 572, 264, 184	C₄₄H₈₉N₂O₆P	SM(d39∶1)	SM(d18∶1/21∶0)
13.50	[M+HCOO]^-	817.644 5	817.643 5	1.2	757, 686, 607, 309, 281, 168
67	13.70	[M+H]⁺	799.671 2	799.669 3	2.4	781, 616, 598, 262, 184	C₄₆H₉₁N₂O₆P	SM(d41∶2)	SM(d18∶2/23∶0)
13.64	[M+HCOO]^-	843.661 3	843.659 1	2.6	783, 712, 633, 307, 279, 168
68	14.02	[M+H]⁺	730.576 8	730.575 1	2.3	/	C₄₁H₈₀NO₇P	PE(P-36∶1)	PE(P-18∶0/18∶1)
13.88	[M-H]^-	728.560 1	728.559 4	1.0	464, 446, 281, 267, 196, 140
69	14.30	[M+H]⁺	813.685 8	813.685 0	1.0	795, 630, 612, 264, 184	C₄₇H₉₃N₂O₆P	SM(d42∶2)	SM(d18∶1/24∶1)
14.20	[M+HCOO]^-	857.677 1	857.674 8	2.7	797, 726, 647, 365, 281, 168
70	14.46	[M+H]⁺	787.672 9	787.669 3	4.6	769, 604, 586, 264, 184	C₄₅H₉₁N₂O₆P	SM(d40∶1)	SM(d18∶1/22∶0)
14.36	[M+HCOO]^-	831.662 0	831.659 1	3.5	771, 700, 621, 339, 279, 168
71	14.63	[M+H]⁺	813.685 7	813.685 0	0.9	795, 630, 612, 262, 184	C₄₇H₉₃N₂O₆P	SM(d42∶2)	SM(d18∶2/24∶0)
14.46	[M+HCOO]^-	857.676 1	857.674 8	1.5	797, 726, 647, 367, 168
72	14.68	[M+H]⁺	784.654 9	784.658 4	-4.5	766, 282, 264	C₄₆H₉₀NO₆P	CerP(d44∶2)	CerP(d18∶1/26∶1)
14.64	[M+HCOO]^-	828.649 6	828.648 2	1.7	620, 263
73	14.96	[M+H]⁺	878.697 5	878.700 3	-3.2	184	C₅₂H₉₆NO₇P	PC(O-44∶5)	PC(O-22∶2/22∶3)
14.85	[M+HCOO]^-	922.689 2	922.690 1	-1.0	862, 303, 168
74	15.07	[M+H]⁺	789.682 4	789.685 0	-3.3	771, 606, 266, 184	C₄₅H₉₃N₂O₆P	SM(d40∶0)	SM(d18∶0/22∶0)
14.91	[M+HCOO]^-	833.672 5	833.674 8	-2.8	773, 702, 623, 279, 168
75	15.15	[M+H]⁺	801.686 3	801.685 0	1.6	783, 618, 600, 264, 184	C₄₆H₉₃N₂O₆P	SM(d41∶1)	SM(d18∶1/23∶0)
15.01	[M+HCOO]^-	845.674 2	845.674 8	-0.7	785, 714, 635, 616, 281, 168
76	15.26	[M+H]⁺	648.628 2	648.629 5	-2.0	630, 612, 280, 262	C₄₂H₈₁NO₃	Cer(d42∶2)	Cer(d18∶2/24∶0)
15.21	[M+HCOO]^-	692.620 1	692.619 3	1.2	367
77	15.36	[M+H]⁺	622.614 1	622.613 8	0.5	604, 586, 282, 264	C₄₀H₇₉NO₃	Cer(d40∶1)	Cer(d18∶1/22∶0)
15.31	[M+HCOO]^-	666.603 0	666.603 7	-1.1	364, 263
78	15.61	[M+H]⁺	815.700 3	815.700 6	-0.4	797, 632, 614, 264, 184	C₄₇H₉₅N₂O₆P	SM(d42∶1)	SM(d18∶1/24∶0)
15.56	[M+HCOO]^-	859.690 3	859.690 4	-0.1	799, 728, 649, 367, 168
79	15.62	[M+H]⁺	624.630 9	624.629 5	2.2	606, 588, 284, 266	C₄₀H₈₁NO₃	Cer(d40∶0)	Cer(d18∶0/22∶0)
15.59	[M+HCOO]^-	668.619 4	668.619 3	0.1	364
80	15.72	[M+H]⁺	636.631 5	636.629 5	3.1	618, 600, 282, 264	C₄₁H₈₁NO₃	Cer(d41∶1)	Cer(d18∶1/23∶0)
15.68	[M+HCOO]^-	680.620 2	680.619 3	1.3	352, 263
81	16.03	[M+H]⁺	650.643 3	650.645 1	-2.8	632, 614, 602, 282, 264	C₄₂H₈₃NO₃	Cer(d42∶1)	Cer(d18∶1/24∶0)
16.03	[M+HCOO]^-	694.633 2	694.635 0	-2.6	630, 618, 408, 392, 367, 263, 237
82	16.23	[M+H]⁺	652.661 9	652.660 8	1.7	634, 616, 284, 266	C₄₂H₈₅NO₃	Cer(d42∶0)	Cer(d18∶0/24∶0)
16.23	[M+HCOO]^-	696.651 9	696.650 6	1.9	367

基于UHPLC/Q-TOF-MS技术的人血浆磷脂类成分快速分析及质谱裂解规律初探

PDF下载

钟询龙 ¹ , 王若伦 ¹ , 陈莉诗 ² , 钟艳梅 ²^,^*

药学学报 | 研究论文 2022,57(10): 3214-3222

收起

药学学报 | 研究论文 2022, 57(10): 3214-3222

基于UHPLC/Q-TOF-MS技术的人血浆磷脂类成分快速分析及质谱裂解规律初探

全屏

钟询龙¹, 王若伦¹, 陈莉诗², 钟艳梅²^,^*

作者信息

1.广州医科大学附属第二医院药学部, 广东广州 510260

2.广东药科大学新药研发中心, 广东广州 510006

通讯作者:

*钟艳梅, Tel: 86-20-39352523, E-mail: zhongyanmei33@163.com

Rapid analysis and determination of the fragmentation regularity of phospholipids in human plasma based on UHPLC/Q-TOF-MS

Xun-long ZHONG¹, Ruo-lun WANG¹, Li-shi CHEN², Yan-mei ZHONG²^,^*

Affiliations

1. Department of Pharmacy, the Second Affiliated Hospital of Guangzhou Medical University, Guangzhou 510260, China

2. New Drug Research and Development Center of Guangdong Pharmaceutical University, Guangzhou 510006, China

出版时间: 2022-10-12 doi: 10.16438/j.0513-4870.2022-0627

文章导航

摘要

收起

采用超高效液相色谱-四级杆飞行时间质谱联用技术(UHPLC/Q-TOF-MS) 对人血浆磷脂类成分进行快速分析并推测其质谱裂解规律。本文采用Acquity UHPLC^TM BEH C18色谱柱(50 mm × 2.1 mm, 1.7 μm), 以含10 mmol·L^-1甲酸铵和0.1%甲酸的水溶液(A) 与含10 mmol·L^-1甲酸铵和0.1%甲酸的乙腈-异丙醇(体积比为1∶1) 有机溶液(B) 作为流动相进行梯度洗脱, 流速0.3 mL·min^-1, 柱温50 ℃, ESI源正、负离子模式下采集质谱数据。根据Masslynx 4.1软件计算的精确相对分子质量和元素组成, 并通过与对照品、二级质谱碎片离子以及脂质数据库的比对, 共鉴定出82个血浆脂质成分, 其中包括14个溶血磷脂酰胆碱(LysoPCs)、39个磷脂酰胆碱(PCs)、17个鞘磷脂(SMs)、7个神经酰胺(Cers)、4个磷脂酰乙醇胺(PEs)、1个磷脂酰肌醇(PI)。本实验建立了一种简便高效、快捷、稳定的分析方法, 可对人血浆磷脂类成分进行较为全面地定性分析, 同时总结了主要磷脂类成分的质谱裂解规律, 为进一步以血浆磷脂作为研究对象的代谢组学研究奠定基础。本实验获得广州医科大学附属第二医院临床研究与应用伦理委员会的审查和批准(批准号: 2020-hs-07)。

关键词

血浆磷脂 / UHPLC/Q-TOF-MS / 磷脂酰胆碱 / 鞘磷脂 / 神经酰胺 / 裂解规律

Abstract

收起

Ultra-high performance liquid chromatography-tandem quadrupole time-of-flight mass spectrometry (UHPLC/Q-TOF-MS) was applied to rapidly identify the phospholipids in human plasma and explore the mass spectrometric fragmentation pattern. An acquity UHPLC^TM BEH C18 column (50 mm × 2.1 mm, 1.7 μm) was utilized and eluted with a gradient system; the mobile phase consisted of 10 mmol·L^-1 ammonium formate aqueous solution-0.1% formic acid aqueous solution (A) and acetonitrile-isopropanol (1∶1) organic solution (B) containing 10 mmol·L^-1 ammonium formate-0.1% formic acid. The flow rate was 0.3 mL·min^-1 and the column temperature was set at 50 ℃. An electrospray ionization (ESI) source was used to collect mass spectra in positive and negative ion mode. Based on the precise relative molecular weight and elemental composition calculated by Masslynx 4.1 software, comparison with references, and secondary mass spectrometry fragment ions and lipid databases, a total of 82 plasma lipids were identified, including 14 lysophosphatidylcholines (LysoPCs), 39 phosphatidylcholines (PCs), 17 sphingomyelins (SMs), 7 ceramides (Cers), 4 phosphatidylethanolamines (PEs), and 1 phosphatidylinositol (PI). A simple, efficient, fast and stable analytical method was established in this study for the qualitative analysis of phospholipids in human plasma, and the fragmentation regularity of the main phospholipids was determined. This work provides a good foundation for further metabolomics studies of plasma phospholipids. This study was approved by the Second Affiliated Hospital of Guangzhou Medical University Clinical Research and Application Institutional Review Board Approval (No. 2020-hs-07).

Key words

plasma phospholipid / UHPLC/Q-TOF-MS / phosphatidylcholine / sphingomyelin / ceramide / fragmentation regularity

引用本文

钟询龙, 王若伦, 陈莉诗, 钟艳梅. 基于UHPLC/Q-TOF-MS技术的人血浆磷脂类成分快速分析及质谱裂解规律初探. 药学学报, 2022 , 57 (10) : 3214 -3222 . DOI: 10.16438/j.0513-4870.2022-0627

Xun-long ZHONG, Ruo-lun WANG, Li-shi CHEN, Yan-mei ZHONG. Rapid analysis and determination of the fragmentation regularity of phospholipids in human plasma based on UHPLC/Q-TOF-MS[J]. Acta Pharmaceutica Sinica, 2022 , 57 (10) : 3214 -3222 . DOI: 10.16438/j.0513-4870.2022-0627

正文

收起

磷脂是一种具有重要生物学作用的脂类, 作为细胞膜和细胞器膜的重要组成部分, 磷脂参与了细胞生长、增殖、分化、凋亡, 能量转换、物质运输、炎症反应、激素调节与分泌以及细胞信号转导等多种重要的生理过程^{[1, 2]}。脂质对维持细胞结构和器官功能具有系统性影响, 脂质稳态和脂质代谢在健康或疾病中发挥着至关重要的作用。最新研究表明, 磷脂代谢异常与糖尿病、肥胖、心血管疾病、代谢综合征、肿瘤、阿尔茨海默症等多种疾病发生发展密切相关^[3-8]。

磷脂主要包括甘油磷脂(glycerophospholipid, GP) 和鞘磷脂(sphingomyelin, SM), 甘油磷脂的结构主要由极性头部基团、甘油骨架结构和一条或两条侧链脂肪酸酯基团组成^[9], 根据头部基团中与磷酸相连的取代基不同, 甘油磷脂可分为磷脂酰胆碱(phosphatidylcholine, PC)、磷脂酰乙醇胺(phosphatidylethanolamine, PE)、磷脂酰肌醇(phosphatidylinositol, PI)、磷脂酰丝氨酸(phosphatidylserine, PS) 等。鞘磷脂主要由神经酰胺(ceramide, Cer) 和磷酸胆碱组成, SM和Cer的核心结构为鞘氨醇或二氢鞘氨醇, 其侧链脂肪酸通过酰胺键与氨基结合^[10]。由于头部基团取代基与侧链脂肪酸不饱和双键数目的不同, 增加了病理性磷脂生物标志物的鉴定和筛选难度。

近年来, 随着电喷雾离子化技术的不断成熟, 尤其与四级杆-飞行时间质谱联用, 实现了同时对生物样品中近百种脂质成分的定性定量分析^[11], 具有高灵敏度、高分辨率、高质量准确度等特性, 为脂质高通量研究奠定基础, 同时将脂质组学研究拓展到对信号通路调控的分子水平, 并逐渐认识到脂质在细胞和组织病理进程中起着非常重要的作用。尽管脂质组学的研究目的并不是鉴定所有检出的脂质成分, 但具备分离和鉴定复杂脂质的能力并在此基础上总结各类脂质成分的质谱裂解规律, 是确保差异性脂质生物标志物的准确筛选并对其生物学意义进行科学阐释的前提和基础, 然而目前鲜见相关研究报道。本研究旨在建立一种基于UHPLC/Q-TOF-MS联用技术的简便高效、快捷、稳定的分析方法, 对人血浆磷脂类成分进行快速识别鉴定并初步探讨其质谱裂解规律, 为探寻与疾病相关的血浆磷脂生物标志物奠定基础。

材料与方法

收起

仪器 Acquity UPLC^TM超高效液相色谱/四级杆飞行时间串联质谱仪(美国Waters公司), 配Masslynx 4.1数据处理系统; 低温高速离心机(美国Thermo公司), DL-720A超声波清洗器(上海之信仪器有限公司), MG-2200氮气吹干仪(日本EYELA东京理化集团), SK-1快速混匀器(常州澳华仪器有限公司)。

试剂与对照品 质谱级乙腈、甲醇、异丙醇购自德国Merck公司, HPLC级甲酸溶液购自上海安谱实验科技股份有限公司, 分析纯氯仿、甲酸铵购自天津市大茂化学试剂厂, 亮氨酸脑啡肽购自美国Sigma-Aldrich公司, 屈臣氏双蒸水。对照品LysoPC(16∶0/0∶0) (批号: 855675P)、LysoPC(18∶1/0∶0) (批号: 845875P)、LysoPC(18∶0/0∶0) (批号: 855775P)、PC(16∶0/18∶1) (批号: 850457P)、PC(18∶0/18∶2) (批号: 850468P)、SM(d18∶1/18∶0) (批号: 860586P) 和SM(d18∶1/16∶0) (批号: 860584P) 均购自美国Avanti polar lipids公司。

血浆样品采集 血浆样本采集自2019年8月至2019年10月期间于广州医科大学附属第二医院体检中心参加体检的32例健康人群, 实验方案和操作流程均经过广州医科大学附属第二医院临床研究与应用伦理委员会的审查和批准(批准号: 2020-hs-07)。

色谱条件 色谱柱采用美国Waters公司Acquity UHPLC^TM BEH C18 (50 mm × 2.1 mm, 1.7 μm)。流动相组成: A相为超纯水(含10 mmol·L^-1甲酸铵+ 0.1%甲酸), B相为乙腈-异丙醇(体积比为1∶1) (含10 mmol·L^-1甲酸铵+ 0.1%甲酸)。梯度洗脱程序: 0~4 min, 39%~18.6% A; 4~5 min 18.6%~18% A; 5~8 min, 18% A; 8~9 min, 18%~17% A; 9~12 min, 17% A; 12~15 min, 17%~5% A; 15~16 min, 5%~1% A; 16~17 min, 1%~0% A; 17~22 min, 100% B。柱温50 ℃, 自动进样器温度4 ℃, 流速: 0.3 mL·min^-1, 进样量: 5 μL。

质谱条件 采用电喷雾离子源(ESI), 在正、负离子模式下采集质谱数据, 质量数扫描范围为m/z 100~1 500 Da。实验中采用Lockmass通路对实验数据进行实时校正, 10 μg·mL^-1的亮氨酸-脑啡肽标准品溶液, 在正、负离子模式下的质量校正质核比分别为m/z 556.277 1和554.261 5, 校正切换频率为10次·s。毛细管电压为3 kV, 锥孔电压为35 V, 脱溶剂气流量为500 L·h^-1, 锥孔气流量为50 L·h^-1, 脱溶剂气温度为300 ℃, 离子源温度为100 ℃, 离子能量为1 V, 碰撞能量为10 V。二级质谱碰撞能量设置范围为20~30 V。

血浆样品的制备 取血浆150 μL, 加入氯仿-甲醇(2∶1) (含0.1 g·L^-1 2, 6-二叔丁基-4-甲基酚, 0 ℃) 混合溶剂1.5 mL, 涡旋并静置, 加入水400 μL, 离心后移取下层有机相氮气吹干, 加入含10 mmol·L^-1甲酸铵的乙腈-异丙醇(1∶1) 混合溶剂300 μL复溶, 12 000 r·min^-1离心10 min后取上清液进样。

精密度 随机选取8个血浆样品, 各取20 μL混合均匀, 按“血浆样品的制备”方法制备质控(quality control, QC) 样本, 连续进样6次, 每次进样5 μL, 按“色谱条件”进行UHPLC-MS分析。选取7个对照品色谱峰并计算其相对保留时间和相对峰面积的RSD值。

稳定性 主要考察血浆样品处理后的稳定性, 即将处理后的血浆QC样本置于4 ℃自动进样器中, 分别于0、2、4、8、12、24 h精密吸取QC样本5 μL, 按“色谱条件”进行UHPLC-MS分析。选取7个对照品色谱峰并计算其相对保留时间和相对峰面积的RSD值。

重复性 随机选取8个血浆样品, 各取20 μL混合均匀, 按“血浆样品的制备”方法平行制备5份QC样本, 按“色谱条件”进行UHPLC-MS分析。选取7个对照品色谱峰并计算其相对保留时间和相对峰面积的RSD值。

结果

收起

1 方法学验证

1.1 精密度

7个对照品色谱峰相对保留时间的RSD均小于1%, 相对峰面积的RSD为3.6%~6.7%, 表明仪器精密度良好, 符合脂质组学血浆样品的分析要求。

1.2 稳定性

7个对照品色谱峰相对保留时间的RSD均小于1%, 相对峰面积的RSD为6.9%~9.2%, 表明处理后的血浆样品在4 ℃自动进样器中放置24 h内稳定。

1.3 重复性

7个对照品色谱峰相对保留时间的RSD均小于1%, 相对峰面积的RSD为7.9%~10.5%, 表明该血浆样品的制备方法重复性良好, 符合血浆脂质的分析要求。

2 人血浆磷脂类成分的UHPLC/Q-TOF-MS分析鉴定及质谱裂解规律探讨

人血浆样品在正、负离子模式下的总离子流图, 如图 1所示。根据Masslynx4.1软件计算的精确相对分子质量和元素组成(分子质量测量值与理论值的限定误差范围在5 ppm内), 结合MS、MS/MS质谱数据和对照品, 并通过The Human Metabolome Database (HMDB)、Lipid Maps等脂质代谢物数据库的检索比对, 初步鉴定出82个血浆脂质成分, 其中包括14个溶血磷脂酰胆碱(LysoPCs)、39个磷脂酰胆碱(PCs)、17个鞘磷脂(SMs)、7个神经酰胺(Cers)、4个磷脂酰乙醇胺(PEs)、1个磷脂酰肌醇(PI)。具体结果详见表 1。

在正离子模式下, 甘油磷脂类成分主要形成[M+H]⁺准分子离子峰, 在二级质谱中裂解出丰度较高的特征碎片离子峰m/z 184 [C₅H₁₅NO₄P]^{+ [12]}; 在负离子模式下, 由于流动相中含有甲酸, 甘油磷脂类成分主要形成[M+HCOO]^-准分子离子峰, 在二级质谱中首先丢失一个甲基, 形成[M-CH₃]^-离子峰, 继而通过酯键部位或烷基键部位(sn-1/sn-2) 的裂解形成一条或两条长链脂肪酸酯基团的碎片离子峰, 以及磷酸胆碱基团特征碎片离子峰m/z 168 [C₄H₁₁NO₄P]^{- [13]}。

以LysoPC(16∶0/0∶0) 和PC(18∶0/18∶2) 为例来解释甘油磷脂类成分的结构推导。如图 2所示, 在正离子模式下, 峰8的一级质谱显示[M+H]⁺准分子离子峰为m/z 496.340 6, 二级质谱提示其容易脱去一个水分子, 形成m/z 478 [M+H-H₂O]⁺离子峰, 或脱去长链脂肪酸形成m/z 258 [M+H-C₁₅H₃₀CO]⁺碎片离子峰, 或脱去磷酸胆碱基团分别形成m/z 313 [M+H-C₅H₁₄NO₄P]⁺碎片离子峰和m/z 184特征碎片离子峰, 后者继续裂解形成m/z 104 [C₅H₁₄NO]⁺碎片离子峰, 推测其为磷脂酰胆碱类化合物。在负离子模式下, 峰8的一级质谱显示[M+HCOO]^-准分子离子峰为m/z 540.330 7, 二级质谱提示其首先脱去一个甲基形成m/z 480 [M-CH₃]^-, 继而在甘油骨架sn-1位裂解形成丰度较高的长链脂肪酸酯基团m/z 255 [C₁₅H₃₁COO]^-, 裂解的碎片离子继续脱去甘油骨架结构形成m/z 168特征碎片离子峰。

如图 3所示, 峰48在正、负离子模式下的[M+H]⁺和[M+HCOO]^-准分子离子峰分别为m/z 786.600 3和m/z 830.590 9。在正离子模式下, 峰48的二级质谱显示其脱去磷酸胆碱基团产生m/z 603 [M+H-C₅H₁₄NO₄P]⁺碎片离子峰和m/z 184特征碎片离子峰, 或脱去长链脂肪酸基团形成m/z 524 [M+H-C₁₇H₃₀CO]⁺和520 [M+H-C₁₇H₃₄CO]⁺碎片离子峰; 在负离子模式下, 峰48的二级质谱提示其首先丢失一个甲基形成m/z 770 [M-CH₃]^-, 而后在甘油骨架的sn-1位和sn-2位分别裂解出两条长链脂肪酸酯碎片离子m/z 279 [C₁₇H₃₁COO]^- (C18∶2) 和283 [C₁₇H₃₅COO]^- (C18∶0), 且与m/z 283相比, m/z 279的信号强度更强, 提示C18∶2键合在甘油骨架的sn-2位^[14], 最终通过脱去甘油骨架结构形成磷酸胆碱基团m/z 168特征碎片离子峰。通过与对照品和HMDB、Lipid Maps等脂质数据库比对, 推断峰8和峰48分别为LysoPC(16∶0/0∶0) 和PC(18∶0/18∶2)。以此类推, 按上述裂解规律推导和鉴定其他甘油磷脂类成分。

鞘磷脂和神经酰胺的骨架结构是鞘氨醇、神经酰胺与磷酸胆碱结合形成鞘磷脂。在正离子模式下, 鞘磷脂主要形成[M+H]⁺准分子离子峰, 二级质谱产生m/z 266 [C₁₈H₃₆N]⁺、264 [C₁₈H₃₄N]⁺或262 [C₁₈H₃₂N]⁺的鞘氨醇骨架结构以及丰度较高的磷酸胆碱基团m/z 184的特征碎片离子峰^[15]; 在负离子模式下, 鞘磷脂主要形成[M+HCOO]^-准分子离子峰, 二级质谱首先脱去一个甲基或胆碱骨架基团形成[M-CH₃]^-或[M-C₅H₁₂N]^-离子峰, 继而裂解出鞘氨醇骨架基团、长链脂肪酸基团和磷酸胆碱基团m/z 168特征碎片离子峰^[13]。在正离子模式下, 神经酰胺的二级质谱首先脱去一个水分子形成[M+H-H₂O]⁺离子峰, 继而通过酰胺键部位的裂解形成鞘氨醇骨架结构m/z 282 [C₁₈H₃₆NO]⁺或二氢鞘氨醇骨架结构m/z 284 [C₁₈H₃₈NO]⁺, 继续脱去一个水分子, 产生丰度较高的m/z 264 [C₁₈H₃₄N]⁺或266 [C₁₈H₃₆N]⁺特征碎片离子峰^[16]。

以SM(d18∶1/16∶0) 和Cer(d18∶1/24∶0) 为例来解释鞘磷脂和神经酰胺类成分的结构推导。峰28在正、负离子模式下分别形成m/z 703.575 0 [M+H]⁺和747.564 1 [M+HCOO]^-准分子离子峰。在正离子模式下, 峰28的二级质谱提示其首先相继脱去一个水分子或/和磷酸胆碱基团, 分别形成m/z 685 [M+H-H₂O]⁺、520 [M+H-C₅H₁₄NO₄P]⁺和502 [M+H-C₅H₁₄NO₄P-H₂O]⁺碎片离子峰以及丰度较高的m/z 184特征碎片离子峰, m/z 520继续通过脱去长链脂肪酸基团C₁₅H₃₀CO和一分子H₂O后, 形成脱水鞘氨醇骨架基团m/z 264 [C₁₅H₂₉CH=C(NH₂)CH₂]⁺ (C₁₈H₃₄N) 特征碎片离子峰。在负离子模式下, 峰28的二级质谱提示其首先脱去一个甲基或胆碱骨架基团(C₅H₁₂N), 分别形成m/z 687 [M-CH₃]^-和616 [M-C₅H₁₂N]^-碎片离子峰, m/z 687继续裂解可产生鞘氨醇骨架基团m/z 281 [C₁₅H₂₉CH(OH)CH(NH)CH₂]^-和长链脂肪酸酰胺基团m/z 255 [C₁₅H₃₁CONH₂]^-, 最终形成m/z 168特征碎片离子峰。峰28在正、负离子模式下可能的裂解途径如图 4所示。

峰81在正、负离子模式下的[M+H]⁺和[M+HCOO]^-准分子离子峰分别为m/z 650.643 3和694.633 2。如图 5所示, 在正离子模式下, 峰81的二级质谱提示其首先通过相继脱去一个或两个水分子, 分别形成m/z 632 [M+H-H₂O]⁺和614 [M+H-2H₂O]⁺的碎片离子峰, 而后m/z 632一方面通过继续丢失一分子CH₂和O形成碎片离子峰m/z 602, 另一方面通过酰胺键(CO-NH) 部位的裂解脱去右端长链脂肪酸基团C₂₃H₄₆CO, 形成m/z 282的鞘氨醇骨架结构, 继续脱去一个水分子, 形成丰度较高的m/z 264特征碎片离子峰。在负离子模式下, 峰81的二级质谱裂解方式与鞘磷脂类似, 可裂解产生脱水鞘氨醇骨架基团m/z 263 [C₁₅H₂₉CH=C(NH)CH₂]^- (C₁₈H₃₃N) 和长链脂肪酸酰胺基团m/z 367 [C₂₃H₄₇CONH₂]^-。通过与对照品和HMDB、Lipid Maps等脂质数据库对比, 推测峰28和峰81分别为SM(d18∶1/16∶0) 和Cer(d18∶1/24∶0)。同理鉴定其他鞘磷脂和神经酰胺类成分。

讨论

收起

在已报道的研究^{[17, 18]}中, 人血浆磷脂类成分的定性分析多采用HPLC-MS技术, 由于该方法存在分析时间长、分离度低等缺点, 远不能满足大样本人群血浆脂质组学的分析要求。此外, 既往研究主要集中在甘油磷脂类成分的分离和鉴定, 而对占比小且含量低的血浆鞘脂类成分(SM和Cer) 的定性分析研究较少, 同时甘油磷脂和鞘脂类成分的质谱裂解规律亦未得到系统阐释。基于此, 本研究建立的高速度、高分离度、高灵敏度的UHPLC-MS分析新方法能在16 min内快速分离鉴定出甘油磷脂、鞘磷脂和神经酰胺三类脂质成分, 更适用于脂质组学研究中潜在脂质生物标志物的筛选和鉴定。

本研究发现, PC、SM、Cer和PE类磷脂成分在ESI源正、负离子模式下均有响应, 但在正离子模式下响应更强, 而PI类磷脂成分则在负离子模式下响应更强。通过高碰撞能量诱导解离的碎片离子获取关于脂质头部极性基团和键合长链脂肪酸酯基团的信息, 并根据这些特征性碎片离子鉴定该脂质类别及化学结构。经本研究考察, 磷脂类成分的二级质谱选择20~30 eV碰撞能量时可获得丰富的碎片信息。在正离子模式下, PC和SM的二级质谱主要形成m/z 184的特征性碎片离子峰, 该碎片是由裂解的极性头部即磷酸胆碱基团所形成的信号。然而仅通过该信号并不能有效区分PC和SM类磷脂。由于SM和Cer具有共同骨架结构-鞘氨醇, 因此可裂解产生鞘氨醇骨架结构m/z 282或284, 继续脱去一水分子形成m/z 264或266特征碎片离子峰, 据此特征信号可区分PC和SM磷脂类别, 但由于缺乏脂肪酸酯侧链相关碎片信息, 仍无法推断键合脂肪酸酯侧链的分子式。与此同时, 负离子裂解碎片相比于正离子碎片含有更丰富的极性头部碎片信息和脂肪酸酯侧链信息, 对辅助验证脂质结构至关重要。在负离子模式下, PC和SM类磷脂的极性头部裂解形成m/z 168特征性碎片离子, PC侧链脂肪酸断裂并形成相应的长链脂肪酸酯基团, 且根据脂肪酸侧链所键合的位置不同其碎片信号的强度也不同。sn-2位结合的脂肪酸链比sn-1位的脂肪酸链更容易断裂, 因此相应的[R₂COO]^-信号比[R₁COO]^-信号强, 这有利于确定长链脂肪酸酯基团的键合位置。SM和Cer还可在酰化脂肪酸链部位裂解形成长链脂肪酸基团、长链脂肪酸酰胺基团或鞘氨醇骨架结构。在负离子模式下, PE和PI类磷脂的裂解规律与PC类似, 二者均通过相继裂解两条侧链脂肪酸, PE类磷脂成分最终形成极性头部-甘油磷酸乙醇胺基团m/z 196 [C₅H₁₁NO₅P]^-和磷酸乙醇胺基团m/z 140 [C₂H₇NO₄P]^-特征碎片离子^[19]; PI类磷脂成分则最终形成去羟基的极性头部-磷酸肌醇基团m/z 241 [C₆H₁₀O₈P]^{- [20]}。通过结合正、负离子模式下的MS和MS/MS质谱信息基本可以鉴定脂质化合物的结构和种类, 然而脂肪酸长链上不饱和双键的位置及其构型仍无法确定。

本实验采用UHPLC/Q-TOF-MS技术对人血浆磷脂类成分进行定性分析, 根据精确分子质量、元素组成以及二级质谱碎片信息并结合脂质数据库匹配等初步鉴定出82个脂质成分, 并在此基础上总结了不同种类磷脂成分的二级质谱裂解规律, 为人血浆磷脂类成分的分离和鉴定提供了一种简便、快捷、稳定的分析方法, 同时也为后期疾病的血浆脂质组学研究以及脂质生物学意义的阐述奠定了基础。

作者贡献: 本文由钟询龙、钟艳梅、王若伦负责研究思路设计; 陈莉诗、钟询龙、钟艳梅负责实验实施; 钟询龙、钟艳梅负责数据处理; 钟询龙负责论文撰写; 钟询龙、钟艳梅负责论文修改。

利益冲突: 本文作者及研究内容均无任何利益冲突。

基金

收起

广东省中医药局面上项目(20221242)
广东省中医药局面上项目(20212118)
广州市中医药和中西医结合科技项目(20222A011017)
广州市卫生健康科技一般引导项目(20191A011085)

参考文献

收起

文献

收起

参考文献引证文献

排序方式：

[1]

Wenk MR. Lipidomics: new tools and applications[J]. Cell, 2010, 143: 888-895.

https://doi.org/10.1016/j.cell.2010.11.033

[2]

Yang K, Han XL. Lipidomics: techniques, applications, and outcomes related to biomedical sciences[J]. Trends Biochem Sci, 2016, 41: 954-969.

https://doi.org/10.1016/j.tibs.2016.08.010

[3]

Meikle PJ, Wong G, Barlow CK, et al. Lipidomics: potential role in risk prediction and therapeutic monitoring for diabetes and cardiovascular disease[J]. Pharmacol Ther, 2014, 143: 12-23.

https://doi.org/10.1016/j.pharmthera.2014.02.001

[4]

Mousa A, Naderpoor N, Mellett N, et al. Lipidomic profiling reveals early-stage metabolic dysfunction in overweight or obese humans[J]. Biochim Biophys Acta Mol Cell Biol Lipids, 2019, 1864: 335-343. https://www.sciencedirect.com/science/article/pii/S1388198118302427

[5]

Kohno S, Keenan AL, Ntambi JM, et al. Lipidomic insight into cardiovascular diseases[J]. Biochem Bioph Res Commun, 2018, 54: 590-595. https://www.sciencedirect.com/science/article/pii/S0006291X18308854

[6]

Gong LL, Yang S, Zhang W, et al. Discovery of metabolite profiles of metabolic syndrome using untargeted and targeted LC-MS based lipidomics approach[J]. J Pharm Biomed Anal, 2019, 177: 112848.

[7]

Zhang LL, Zhu BJ, Zeng YM, et al. Clinical lipidomics in understanding of lung cancer: opportunity and challenge[J]. Cancer Lett, 2020, 470: 75-83.

https://doi.org/10.1016/j.canlet.2019.08.014

[8]

Sabogal-Guáqueta AM, Arias-Londoño JD, Gutierrez-Vargas J, et al. Common disbalance in the brain parenchyma of dementias: phospholipid profile analysis between CADASIL and sporadic Alzheimer's disease[J]. Biochim Biophys Acta Mol Basis Dis, 2020, 1866: 165797.

https://doi.org/10.1016/j.bbadis.2020.165797

[9]

Li L, Wang LL, Shangguan DH, et al. Ultra-high-performance liquid chromatography electrospray ionization tandem mass spectrometry for accurate analysis of glycerophospholipids and sphingolipids in drug resistance tumor cells[J]. J Chromatogr A, 2015, 1381: 140-148.

https://doi.org/10.1016/j.chroma.2015.01.013

[10]

Gault CR, Obeid LM, Hannun YA. An overview of sphingolipid metabolism: from synthesis to breakdown[J]. Adv Exp Med Biol, 2010, 688: 1-23. https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3069696/

[11]

Li MH, Li QL, Kang SM, et al. Characterization and comparison of lipids in bovine colostrum and mature milk based on UHPLC-QTOF-MS lipidomics[J]. Food Res Int, 2020, 136: 109490.

https://doi.org/10.1016/j.foodres.2020.109490

[12]

Allen F, Greiner R, Wishart D. Competitive fragmentation modeling of ESI-MS/MS spectra for putative metabolite identification[J]. Metabolomics, 2015, 11: 98-110.

https://doi.org/10.1007/s11306-014-0676-4

[13]

Liebisch G, Lieser B, Rathenberg J, et al. High-throughput quantification of phosphatidylcholine and sphingomyelin by electrospray ionization tandem mass spectrometry coupled with isotope correction algorithm[J]. Biochim Biophys Acta, 2004, 1686: 108-117.

https://doi.org/10.1016/j.bbalip.2004.09.003

[14]

She YQ, Xiao XR, Wu X, et al. Rapid analysis of glycerophospholipids in RAW264.7 macrophage with UHPLC-QTOF/MS[J]. Acta Pharm Sin (药学学报), 2016, 51: 1451-1457. https://www.cnki.com.cn/Article/CJFDTOTAL-YXBY202005004.htm

[15]

Liao HW, Lin SW, Lin YT, et al. Identification of potential sphingomyelin markers for the estimation of hematocrit in dried blood spots via a lipidomic strategy[J]. Anal Chim Acta, 2018, 1003: 34-41.

https://doi.org/10.1016/j.aca.2017.11.041

[16]

Yamane M. Simultaneous quantitative determination method for ceramide species from crude cellular extracts by high-performance liquid chromatography-thermospray mass spectrometry[J]. J Chromatogr B, 2003, 783: 181-190.

https://doi.org/10.1016/S1570-0232(02)00637-2

[17]

Lee JY, Min HK, Moon MH. Simultaneous profiling of lysophospholipids and phospholipids from human plasma by nanoflow liquid chromatography-tandem mass spectrometry[J]. Anal Bioanal Chem, 2011, 400: 2953-2961.

https://doi.org/10.1007/s00216-011-4958-7

[18]

Ferreiro-Vera C, Priego-Capote F, Luque de Castro MD. Comparison of sample preparation approaches for phospholipids profiling in human serum by liquid chromatography-tandem mass spectrometry[J]. J Chromatogr A, 2012, 1240: 21-28.

https://doi.org/10.1016/j.chroma.2012.03.074

[19]

Dong W, Shen Q, Baibado JT, et al. Phospholipid analyses by MALDI-TOF/TOF mass spectrometry using 1, 5-diaminonaphthalene as matrix[J]. Int J Mass Spectrom, 2013, 343-344: 15-22.

https://doi.org/10.1016/j.ijms.2013.04.004

[20]

Xia T, Ren HL, Zhang WP, et al. Lipidome-wide characterization of phosphatidylinositols and phosphatidylglycerols on C=C location level[J]. Anal Chim Acta, 2020, 1128: 107-115.

https://doi.org/10.1016/j.aca.2020.06.017

2022年第57卷第10期

PDF下载

207

引用本文

BibTeX

文章信息

doi: 10.16438/j.0513-4870.2022-0627

接收时间：2022-05-23
首发时间：2025-12-24
出版时间：2022-10-12

补充材料

相关文章

文章信息

作者

出版历史

收稿日期：2022-05-23
修回日期：2022-08-08

基金

广东省中医药局面上项目(20221242)

广东省中医药局面上项目(20212118)

广州市中医药和中西医结合科技项目(20222A011017)

广州市卫生健康科技一般引导项目(20191A011085)

作者信息

1.广州医科大学附属第二医院药学部, 广东广州 510260

2.广东药科大学新药研发中心, 广东广州 510006

通讯作者:

*钟艳梅, Tel: 86-20-39352523, E-mail: zhongyanmei33@163.com

参考文献

分享链接

https://castjournals.cast.org.cn/joweb/yxxb/CN/10.16438/j.0513-4870.2022-0627

分享至

全文二维码

扫描看全文

引用本文

BibTeX

本文的引用情况

2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

关闭全屏

BibTeX
EndNote
RefWorks
TxT

No.	t_R/min	Adduct ion	Measured mass (m/z)	Calculated mass (m/z)	Mass accuracy (ppm)	MS/MS (m/z)	Formula	Abbreviation	Metabolite
1	1.35	[M+H]⁺	518.325 4	518.324 7	1.4	500, 335, 258, 184, 104	C₂₆H₄₈NO₇P	PC(18∶3)	LysoPC(18∶3/0∶0)
1.27	[M+HCOO]^-	562.312 6	562.314 5	-3.4	502, 277, 168
2	1.38	[M+H]⁺	468.307 8	468.309 0	-2.6	450, 285, 258, 184, 104	C₂₂H₄₆NO₇P	PC(14∶0)	LysoPC(14∶0/0∶0)
1.29	[M+HCOO]^-	512.298 4	512.298 8	-0.8	452, 227, 168
3	1.48	[M+H]⁺	494.326 7	494.324 7	4.0	476, 311, 258, 184, 104	C₂₄H₄₈NO₇P	PC(16∶1)	LysoPC(16∶1/0∶0)
1.39	[M+HCOO]^-	538.314 0	538.314 5	-0.9	478, 253, 168
4	1.49	[M+H]⁺	568.340 5	568.340 3	0.4	550, 385, 258, 184, 104	C₃₀H₅₀NO₇P	PC(22∶6)	LysoPC(22∶6/0∶0)
1.43	[M+HCOO]^-	612.329 7	612.330 1	-0.7	552, 327, 283, 168
5	1.61	[M+H]⁺	544.339 0	544.340 3	-2.4	526, 361, 258, 184, 104	C₂₈H₅₀NO₇P	PC(20∶4)	LyspPC(20∶4/0∶0)
1.58	[M+HCOO]^-	588.328 9	588.330 1	-2.0	528, 303, 168
6	1.67	[M+H]⁺	520.339 7	520.340 3	-1.2	502, 337, 258, 184, 104	C₂₆H₅₀NO₇P	PC(18∶2)	LysoPC(18∶2/0∶0)
1.66	[M+HCOO]^-	564.329 7	564.330 1	-0.7	504, 279, 168
7	1.92	[M+H]⁺	546.356 9	546.356 0	1.6	528, 363, 258, 184, 104	C₂₈H₅₂NO₇P	PC(20∶3)	LysoPC(20∶3/0∶0)
1.86	[M+HCOO]^-	590.345 2	590.345 8	-1.0	530, 305, 168
8	2.06	[M+H]⁺	496.340 6	496.340 3	0.6	478, 313, 258, 184, 104	C₂₄H₅₀NO₇P	PC(16∶0)	LysoPC(16∶0/0∶0)
2.05	[M+HCOO]^-	540.330 7	540.330 1	1.1	480, 255, 168
9	2.18	[M+H]⁺	522.356 0	522.356 0	0	504, 339, 258, 184, 104	C₂₆H₅₂NO₇P	PC(18∶1)	LysoPC(18∶1/0∶0)
2.18	[M+HCOO]^-	566.345 3	566.345 8	-0.9	506, 281, 168
10	2.34	[M+H]⁺	480.344 4	480.345 4	-2.1	462, 297, 240, 184, 104	C₂₄H₅₀NO₆P	PC(P-16∶0)	LysoPC(P-16∶0/0∶0)
2.34	[M+HCOO]^-	524.336 4	524.335 2	2.3	464, 239, 224, 168
11	2.42	[M+H]⁺	482.360 5	482.361 1	-1.2	464, 299, 240, 184, 104	C₂₄H₅₂NO₆P	PC(O-16∶0)	PC(O-16∶0/0∶0)
2.41	[M+HCOO]^-	526.351 0	526.350 9	0.2	466, 224, 168
12	2.49	[M+H]⁺	510.354 3	510.356 0	-3.3	492, 327, 258, 184, 104	C₂₅H₅₂NO₇P	PC(17∶0)	LysoPC(17∶0/0∶0)
2.49	[M+HCOO]^-	554.344 8	554.345 8	-1.8	494, 269, 168
13	2.54	[M+H]⁺	508.375 7	508.376 7	-2.0	490, 325, 240, 184, 104	C₂₆H₅₄NO₆P	PC(P-18∶0)	LysoPC(P-18∶0/0∶0)
2.53	[M+HCOO]^-	552.367 4	552.366 5	1.6	492, 281, 168
14	2.92	[M+H]⁺	524.372 8	524.371 6	2.3	506, 341, 258, 184, 104	C₂₆H₅₄NO₇P	PC(18∶0)	LysoPC(18∶0/0∶0)
2.91	[M+HCOO]^-	568.363 7	568.361 4	4.0	508, 283, 168
15	3.84	[M+H]⁺	552.401 7	552.402 9	-2.2	534, 369, 258, 184, 104	C₂₈H₅₈NO₇P	PC(20∶0)	LysoPC(20∶0/0∶0)
3.83	[M+HCOO]^-	596.391 4	596.392 7	-2.2	536, 311, 168
16	5.71	[M+H]⁺	804.555 6	804.554 3	1.6	786, 184	C₄₆H₇₈NO₈P	PC(38∶7)	PC(16∶1/22∶6)
5.69	[M+HCOO]^-	848.540 0	848.544 2	-4.9	788, 327, 168
17	5.78	[M+H]⁺	854.569 5	854.570 0	-0.6	836, 671, 568, 544, 184	C₅₀H₈₀NO₈P	PC(42∶10)	PC(22∶6/20∶4)
5.80	[M+HCOO]^-	898.557 3	898.559 7	-2.8	838, 327, 303, 168
18	5.99	[M+H]⁺	675.542 8	675.544 1	-1.9	657, 474, 264, 184	C₃₇H₇₅N₂O₆P	SM(d32∶1)	SM(d18∶1/14∶0)
5.96	[M+HCOO]^-	719.534 9	719.533 9	1.4	659, 588, 282, 227, 168
19	6.01	[M+H]⁺	830.572 9	830.570 0	3.5	544, 526, 184	C₄₈H₈₀NO₈P	PC(40∶8)	PC(20∶4/20∶4)
5.97	[M+HCOO]^-	874.559 1	874.559 8	-0.8	814, 303, 168
20	6.09	[M+H]⁺	701.560 5	701.559 8	1.0	683, 500, 262, 184	C₃₉H₇₇N₂O₆P	SM(d34∶2)	SM(d18∶2/16∶0)
6.07	[M+HCOO]^-	745.548 2	745.549 6	-1.9	685, 614, 279, 255, 168
21	6.30	[M+H]⁺	730.536 4	730.538 7	-3.1	547, 520, 468, 184	C₄₀H₇₆NO₈P	PC(32∶2)	PC(14∶0/18∶2)
6.24	[M+HCOO]^-	774.529 7	774.528 5	1.5	714, 279, 227, 168
22	6.35	[M+H]⁺	806.571 0	806.570 0	1.2	623, 544, 520, 184	C₄₆H₈₀NO₈P	PC(38∶6)	PC(18∶2/20∶4)
6.25	[M+HCOO]^-	850.560 3	850.559 8	0.6	790, 303, 279, 168
23	6.40	[M+H]⁺	756.554 0	756.554 3	-0.4	573, 502, 494, 184	C₄₂H₇₈NO₈P	PC(34∶3)	PC(16∶1/18∶2)
6.63	[M+HCOO]^-	800.543 8	800.544 2	-0.5	740, 279, 253, 168
24	6.45	[M+H]⁺	780.553 2	780.554 3	-1.4	597, 524, 496, 478, 184	C₄₄H₇₈NO₈P	PC(36∶5)	PC(16∶0/20∶5)
6.66	[M+HCOO]^-	824.543 9	824.544 2	-0.4	764, 301, 255, 168
25	6.56	[M+H]⁺	887.565 7	887.565 0	0.8	627, 341, 287, 267	C₄₇H₈₃O₁₃P	PI(38∶4)	PI(18∶0/20∶4)
6.70	[M-H]^-	885.550 2	885.549 3	1.0	303, 283, 241
26	6.59	[M+H]⁺	782.571 5	782.570 0	1.9	599, 520, 502, 184	C₄₄H₈₀NO₈P	PC(36∶4)	PC(18∶2/18∶2)
6.75	[M+HCOO]^-	826.558 0	826.559 8	-2.2	766, 279, 168
27	6.94	[M+H]⁺	806.572 3	806.570 0	2.9	623, 568, 550, 496, 478, 184	C₄₆H₈₀NO₈P	PC(38∶6)	PC(16∶0/22∶6)
6.91	[M+HCOO]^-	850.557 3	850.559 8	-2.9	790, 327, 255, 168
28	7.34	[M+H]⁺	703.575 0	703.575 4	-0.6	685, 520, 502, 264, 184	C₃₉H₇₉N₂O₆P	SM(d34∶1)	SM(d18∶1/16∶0)
7.30	[M+HCOO]^-	747.564 1	747.565 2	-1.5	687, 616, 281, 255, 168
29	7.41	[M+H]⁺	782.571 0	782.570 0	1.3	599, 544, 526, 496, 478, 184	C₄₄H₈₀NO₈P	PC(36∶4)	PC(16∶0/20∶4)
7.41	[M+HCOO]^-	826.557 2	826.559 8	-3.1	766, 303, 255, 168
30	7.48	[M+H]⁺	808.586 4	808.585 6	1.0	625, 544, 526, 522, 504, 184	C₄₆H₈₂NO₈P	PC(38∶5)	PC(18∶1/20∶4)
7.45	[M+HCOO]^-	852.577 8	852.575 5	2.7	792, 303, 281, 168
31	7.53	[M+H]⁺	729.591 9	729.591 1	1.1	711, 264, 184	C₄₁H₈₁N₂O₆P	SM(d36∶2)	SM(d18∶1/18∶1)
7.51	[M+HCOO]^-	773.580 7	773.580 9	-0.3	281, 168
32	7.66	[M+H]⁺	780.553 5	780.554 3	-1.0	597, 520, 502, 184	C₄₄H₇₈NO₈P	PC(36∶5)	PC(18∶2/18∶3)
7.64	[M+HCOO]^-	824.540 5	824.544 2	-4.5	764, 279, 277, 168
33	7.77	[M+H]⁺	758.573 5	758.570 0	4.6	575, 520, 502, 496, 478, 184	C₄₂H₈₀NO₈P	PC(34∶2)	PC(16∶0/18∶2)
7.70	[M+HCOO]^-	802.562 3	802.559 8	3.1	742, 279, 255, 168
34	7.87	[M+H]⁺	784.584 0	784.585 6	-2.0	601, 522, 520, 504, 502, 184	C₄₄H₈₂NO₈P	PC(36∶3)	PC(18∶1/18∶2)
7.82	[M+HCOO]^-	828.578 0	828.585 6	0.2	768, 281, 279, 168
35	8.07	[M+H]⁺	808.584 5	808.585 6	-1.4	625, 524, 506, 184	C₄₆H₈₂NO₈P	PC(38∶5)	PC(18∶0/20∶5)
7.99	[M+HCOO]^-	852.575 9	852.575 5	0.5	792, 301, 283, 168
36	8.09	[M+H]⁺	705.592 5	705.591 1	2.0	687, 266, 184	C₃₉H₈₁N₂O₆P	SM(d34∶0)	SM(d18∶0/16∶0)
8.03	[M+HCOO]^-	749.581 8	749.580 9	1.2	255, 168
37	8.10	[M+H]⁺	766.575 6	766.575 1	0.7	526, 480, 184	C₄₄H₈₀NO₇P	PC(P-36∶4) or PC(O-36∶5)	PC(P-16∶0/20∶4) or PC(O-16∶1/20∶4)
8.06	[M+HCOO]^-	810.563 8	810.564 9	-1.4	750, 303, 168
38	8.21	[M+H]⁺	784.583 9	784.585 6	-2.2	601, 546, 528, 496, 478, 184	C₄₄H₈₂NO₈P	PC(36∶3)	PC(16∶0/20∶3)
8.16	[M+HCOO]^-	828.576 4	828.575 5	1.1	768, 305, 255, 168
39	8.46	[M+H]⁺	768.589 4	768.590 7	-1.7	585, 526, 482, 464, 184	C₄₄H₈₂NO₇P	PC(O-36∶4)	PC(O-16∶0/20∶4)
8.44	[M+HCOO]^-	812.583 6	812.580 5	3.8	752, 464, 303, 168
40	8.54	[M+H]⁺	794.604 9	794.606 4	-1.9	611, 526, 508, 490, 184	C₄₆H₈₄NO₇P	PC(P-38∶4) or PC(O-38∶5)	PC(P-18∶0/20∶4) or PC(O-18∶1/20∶4)
8.55	[M+HCOO]^-	838.597 1	838.596 2	1.1	778, 303, 168
41	8.67	[M+H]⁺	834.600 3	834.601 3	-1.2	651, 568, 524, 184	C₄₈H₈₄NO₈P	PC(40∶6)	PC(18∶0/22∶6)
8.64	[M+HCOO]^-	878.588 1	878.591 1	-3.4	818, 327, 283, 168
42	9.00	[M+H]⁺	744.587 6	744.590 7	-4.2	561, 184	C₄₂H₈₂NO₇P	PC(O-34∶2)	PC(O-16∶0/18∶2)
8.91	[M+HCOO]^-	788.582 8	788.580 5	2.9	728, 464, 279, 241, 168
43	9.09	[M+H]⁺	770.606 4	770.606 4	0	184	C₄₄H₈₄NO₇P	PC(P-36∶2) or PC(O-36∶3)	PC(P-18∶0/18∶2) or PC(O-18∶1/18∶2)
8.95	[M+HCOO]^-	814.557 6	814.559 8	-2.7	279, 168
44	9.29	[M+H]⁺	734.568 8	734.570 0	-1.6	551, 496, 478, 184	C₄₀H₈₀NO₈P	PC(32∶0)	PC(16∶0/16∶0)
9.20	[M+HCOO]^-	778.560 0	778.559 8	0.3	718, 255, 168
45	9.34	[M+H]⁺	810.601 5	810.601 3	0.2	627, 544, 524, 184	C₄₆H₈₄NO₈P	PC(38∶4)	PC(18∶0/20∶4)
9.29	[M+HCOO]^-	854.593 2	854.591 1	2.5	794, 303, 283, 168
46	9.38	[M+H]⁺	731.609 2	731.606 7	3.4	713, 548, 530, 264, 184	C₄₁H₈₃N₂O₆P	SM(d36∶1)	SM(d18∶1/18∶0)
9.36	[M+HCOO]^-	775.595 4	775.596 5	-1.4	715, 644, 283, 281, 168
47	9.42	[M+H]⁺	760.583 9	760.585 6	-2.2	577, 522, 496, 184	C₄₂H₈₂NO₈P	PC(34∶1)	PC(16∶0/18∶1)
9.39	[M+HCOO]^-	804.577 4	804.575 5	2.4	744, 281, 255, 168
48	9.86	[M+H]⁺	786.600 3	786.601 3	-1.3	603, 524, 520, 184	C₄₄H₈₄NO₈P	PC(36∶2)	PC(18∶0/18∶2)
9.77	[M+HCOO]^-	830.590 9	830.591 1	-0.2	770, 283, 279, 168
49	10.24	[M+H]⁺	836.618 5	836.616 9	1.9	653, 524, 184	C₄₈H₈₆NO₈P	PC(40∶5)	PC(18∶0/22∶5)
10.15	[M+HCOO]^-	880.608 8	880.606 8	2.3	820, 329, 283, 168
50	10.37	[M+H]⁺	812.613 4	812.616 9	-4.3	629, 524, 184	C₄₆H₈₆NO₈P	PC(38∶3)	PC(18∶0/20∶3)
10.34	[M+HCOO]^-	856.605 2	856.606 8	-1.9	796, 305, 283, 168
51	10.65	[M+H]⁺	774.602 3	774.601 3	1.3	/	C₄₃H₈₄NO₈P	PE(38∶1)	PE(20∶0/18∶1)
10.57	[M+HCOO]^-	818.593 8	818.591 1	3.3	281, 196, 140
52	10.73	[M+H]⁺	822.636 4	822.637 7	-1.6	184	C₄₈H₈₈NO₇P	PC(O-40∶5)	PC(O-18∶0/22∶5)
10.63	[M+HCOO]^-	866.672 0	866.627 5	-0.6	806, 343, 255, 168
53	10.81	[M+H]⁺	796.621 6	796.622 0	-0.5	613, 510, 184	C₄₆H₈₆NO₇P	PC(O-38∶4)	PC(O-18∶0/20∶4)
10.71	[M+HCOO]^-	840.612 8	840.611 8	1.2	780, 303, 269, 168
54	10.84	[M+H]⁺	746.607 1	746.606 4	0.9	563, 508, 478, 184	C₄₂H₈₄NO₇P	PC(O-34∶1)	PC(O-18∶1/16∶0)
10.71	[M+HCOO]^-	790.597 1	790.596 2	1.1	730, 281, 255, 168
55	10.86	[M+H]⁺	720.589 1	720.590 7	-2.2	537, 482, 184, 104	C₄₀H₈₂NO₇P	PC(O-32∶0)	PC(O-16∶0/16∶0)
10.77	[M+HCOO]^-	764.579 3	764.580 5	-1.6	704, 255, 168
56	11.00	[M+H]⁺	752.561 3	752.559 4	2.5	/	C₄₃H₇₈NO₇P	PE(P-38∶4)	PE(P-18∶0/20∶4)
10.95	[M-H]^-	750.544 9	750.543 8	1.5	464, 446, 303, 267, 259, 196, 140
57	11.06	[M+H]⁺	838.633 0	838.632 6	0.5	655, 552, 544, 184	C₄₈H₈₈NO₈P	PC(40∶4)	PC(20∶0/20∶4)
11.06	[M+HCOO]^-	882.618 4	882.622 4	-4.5	822, 331, 303, 168
58	11.41	[M+H]⁺	772.622 8	772.622 0	-2.1	589, 510, 492, 184	C₄₄H₈₆NO₇P	PC(O-36∶2)	PC(O-18∶0/18∶2)
11.33	[M+HCOO]^-	816.609 6	816.611 8	-2.7	756, 279, 269, 168
59	11.74	[M+H]⁺	728.560 4	728.559 4	1.4	/	C₄₁H₇₈NO₇P	PE(P-36∶2)	PE(P-18∶0/18∶2)
11.60	[M-H]^-	726.545 3	726.543 8	2.1	464, 446, 279, 267, 196, 140
60	11.84	[M+H]⁺	762.604 2	762.601 3	3.8	579, 524, 506, 496, 478, 184	C₄₂H₈₄NO₈P	PC(34∶0)	PC(18∶0/16∶0)
11.77	[M+HCOO]^-	806.588 8	806.591 1	-2.9	746, 283, 255, 168
61	11.96	[M+H]⁺	788.618 8	788.616 9	2.4	603, 524, 184	C₄₄H₈₆NO₈P	PC(36∶1)	PC(18∶0/18∶1)
11.81	[M+HCOO]^-	832.606 4	832.606 8	-0.5	772, 283, 281, 168
62	11.96	[M+H]⁺	811.669 4	811.669 3	0.1	793, 628, 610, 262, 184	C₄₇H₉₁N₂O₆P	SM(d42∶3)	SM(d18∶2/24∶1)
11.89	[M+HCOO]^-	855.659 8	855.659 1	0.8	795, 724, 303, 168
63	12.00	[M+H]⁺	759.638 3	759.638 0	0.4	741, 576, 558, 264, 184	C₄₃H₈₇N₂O₆P	SM(d38∶1)	SM(d18∶1/20∶0)
11.96	[M+HCOO]^-	803.628 8	803.627 8	1.2	743, 672, 281, 279, 168
64	12.18	[M+H]⁺	785.654 9	785.653 7	1.5	767, 602, 584, 262, 184	C₄₅H₈₉N₂O₆P	SM(d40∶2)	SM(d18∶2/22∶0)
12.15	[M+HCOO]^-	829.640 6	829.643 5	-3.5	769, 698, 303, 279, 168
65	12.19	[M+H]⁺	814.632 9	814.632 6	0.4	631, 548, 530, 524, 506, 184	C₄₆H₈₈NO₈P	PC(38∶2)	PC(18∶0/20∶2)
12.45	[M+HCOO]^-	858.620 8	858.622 4	-1.9	307, 283, 168
66	13.57	[M+H]⁺	773.651 4	773.653 7	-3.0	755, 590, 572, 264, 184	C₄₄H₈₉N₂O₆P	SM(d39∶1)	SM(d18∶1/21∶0)
13.50	[M+HCOO]^-	817.644 5	817.643 5	1.2	757, 686, 607, 309, 281, 168
67	13.70	[M+H]⁺	799.671 2	799.669 3	2.4	781, 616, 598, 262, 184	C₄₆H₉₁N₂O₆P	SM(d41∶2)	SM(d18∶2/23∶0)
13.64	[M+HCOO]^-	843.661 3	843.659 1	2.6	783, 712, 633, 307, 279, 168
68	14.02	[M+H]⁺	730.576 8	730.575 1	2.3	/	C₄₁H₈₀NO₇P	PE(P-36∶1)	PE(P-18∶0/18∶1)
13.88	[M-H]^-	728.560 1	728.559 4	1.0	464, 446, 281, 267, 196, 140
69	14.30	[M+H]⁺	813.685 8	813.685 0	1.0	795, 630, 612, 264, 184	C₄₇H₉₃N₂O₆P	SM(d42∶2)	SM(d18∶1/24∶1)
14.20	[M+HCOO]^-	857.677 1	857.674 8	2.7	797, 726, 647, 365, 281, 168
70	14.46	[M+H]⁺	787.672 9	787.669 3	4.6	769, 604, 586, 264, 184	C₄₅H₉₁N₂O₆P	SM(d40∶1)	SM(d18∶1/22∶0)
14.36	[M+HCOO]^-	831.662 0	831.659 1	3.5	771, 700, 621, 339, 279, 168
71	14.63	[M+H]⁺	813.685 7	813.685 0	0.9	795, 630, 612, 262, 184	C₄₇H₉₃N₂O₆P	SM(d42∶2)	SM(d18∶2/24∶0)
14.46	[M+HCOO]^-	857.676 1	857.674 8	1.5	797, 726, 647, 367, 168
72	14.68	[M+H]⁺	784.654 9	784.658 4	-4.5	766, 282, 264	C₄₆H₉₀NO₆P	CerP(d44∶2)	CerP(d18∶1/26∶1)
14.64	[M+HCOO]^-	828.649 6	828.648 2	1.7	620, 263
73	14.96	[M+H]⁺	878.697 5	878.700 3	-3.2	184	C₅₂H₉₆NO₇P	PC(O-44∶5)	PC(O-22∶2/22∶3)
14.85	[M+HCOO]^-	922.689 2	922.690 1	-1.0	862, 303, 168
74	15.07	[M+H]⁺	789.682 4	789.685 0	-3.3	771, 606, 266, 184	C₄₅H₉₃N₂O₆P	SM(d40∶0)	SM(d18∶0/22∶0)
14.91	[M+HCOO]^-	833.672 5	833.674 8	-2.8	773, 702, 623, 279, 168
75	15.15	[M+H]⁺	801.686 3	801.685 0	1.6	783, 618, 600, 264, 184	C₄₆H₉₃N₂O₆P	SM(d41∶1)	SM(d18∶1/23∶0)
15.01	[M+HCOO]^-	845.674 2	845.674 8	-0.7	785, 714, 635, 616, 281, 168
76	15.26	[M+H]⁺	648.628 2	648.629 5	-2.0	630, 612, 280, 262	C₄₂H₈₁NO₃	Cer(d42∶2)	Cer(d18∶2/24∶0)
15.21	[M+HCOO]^-	692.620 1	692.619 3	1.2	367
77	15.36	[M+H]⁺	622.614 1	622.613 8	0.5	604, 586, 282, 264	C₄₀H₇₉NO₃	Cer(d40∶1)	Cer(d18∶1/22∶0)
15.31	[M+HCOO]^-	666.603 0	666.603 7	-1.1	364, 263
78	15.61	[M+H]⁺	815.700 3	815.700 6	-0.4	797, 632, 614, 264, 184	C₄₇H₉₅N₂O₆P	SM(d42∶1)	SM(d18∶1/24∶0)
15.56	[M+HCOO]^-	859.690 3	859.690 4	-0.1	799, 728, 649, 367, 168
79	15.62	[M+H]⁺	624.630 9	624.629 5	2.2	606, 588, 284, 266	C₄₀H₈₁NO₃	Cer(d40∶0)	Cer(d18∶0/22∶0)
15.59	[M+HCOO]^-	668.619 4	668.619 3	0.1	364
80	15.72	[M+H]⁺	636.631 5	636.629 5	3.1	618, 600, 282, 264	C₄₁H₈₁NO₃	Cer(d41∶1)	Cer(d18∶1/23∶0)
15.68	[M+HCOO]^-	680.620 2	680.619 3	1.3	352, 263
81	16.03	[M+H]⁺	650.643 3	650.645 1	-2.8	632, 614, 602, 282, 264	C₄₂H₈₃NO₃	Cer(d42∶1)	Cer(d18∶1/24∶0)
16.03	[M+HCOO]^-	694.633 2	694.635 0	-2.6	630, 618, 408, 392, 367, 263, 237
82	16.23	[M+H]⁺	652.661 9	652.660 8	1.7	634, 616, 284, 266	C₄₂H₈₅NO₃	Cer(d42∶0)	Cer(d18∶0/24∶0)
16.23	[M+HCOO]^-	696.651 9	696.650 6	1.9	367

No.

t_R/min

Adduct ion

Measured
mass (m/z)

Calculated mass (m/z)

Mass accuracy (ppm)

MS/MS (m/z)

Formula

Abbreviation

Metabolite

1.35

[M+H]⁺

518.325 4

518.324 7

1.4

500, 335, 258, 184, 104

C₂₆H₄₈NO₇P

PC(18∶3)

LysoPC(18∶3/0∶0)

1.27

[M+HCOO]^-

562.312 6

562.314 5

-3.4

502, 277, 168

1.38

[M+H]⁺

468.307 8

468.309 0

-2.6

450, 285, 258, 184, 104

C₂₂H₄₆NO₇P

PC(14∶0)

LysoPC(14∶0/0∶0)

1.29

[M+HCOO]^-

512.298 4

512.298 8

-0.8

452, 227, 168

1.48

[M+H]⁺

494.326 7

494.324 7

4.0

476, 311, 258, 184, 104

C₂₄H₄₈NO₇P

PC(16∶1)

LysoPC(16∶1/0∶0)

1.39

[M+HCOO]^-

538.314 0

538.314 5

-0.9

478, 253, 168

1.49

[M+H]⁺

568.340 5

568.340 3

0.4

550, 385, 258, 184, 104

C₃₀H₅₀NO₇P

PC(22∶6)

LysoPC(22∶6/0∶0)

1.43

[M+HCOO]^-

612.329 7

612.330 1

-0.7

552, 327, 283, 168

1.61

[M+H]⁺

544.339 0

544.340 3

-2.4

526, 361, 258, 184, 104

C₂₈H₅₀NO₇P

PC(20∶4)

LyspPC(20∶4/0∶0)

1.58

[M+HCOO]^-

588.328 9

588.330 1

-2.0

528, 303, 168

1.67

[M+H]⁺

520.339 7

520.340 3

-1.2

502, 337, 258, 184, 104

C₂₆H₅₀NO₇P

PC(18∶2)

LysoPC(18∶2/0∶0)

1.66

[M+HCOO]^-

564.329 7

564.330 1

-0.7

504, 279, 168

1.92

[M+H]⁺

546.356 9

546.356 0

1.6

528, 363, 258, 184, 104

C₂₈H₅₂NO₇P

PC(20∶3)

LysoPC(20∶3/0∶0)

1.86

[M+HCOO]^-

590.345 2

590.345 8

-1.0

530, 305, 168

2.06

[M+H]⁺

496.340 6

496.340 3

0.6

478, 313, 258, 184, 104

C₂₄H₅₀NO₇P

PC(16∶0)

LysoPC(16∶0/0∶0)

2.05

[M+HCOO]^-

540.330 7

540.330 1

1.1

480, 255, 168

2.18

[M+H]⁺

522.356 0

504, 339, 258, 184, 104

C₂₆H₅₂NO₇P

PC(18∶1)

LysoPC(18∶1/0∶0)

2.18

[M+HCOO]^-

566.345 3

566.345 8

-0.9

506, 281, 168

2.34

[M+H]⁺

480.344 4

480.345 4

-2.1

462, 297, 240, 184, 104

C₂₄H₅₀NO₆P

PC(P-16∶0)

LysoPC(P-16∶0/0∶0)

2.34

[M+HCOO]^-

524.336 4

524.335 2

2.3

464, 239, 224, 168

2.42

[M+H]⁺

482.360 5

482.361 1

-1.2

464, 299, 240, 184, 104

C₂₄H₅₂NO₆P

PC(O-16∶0)

PC(O-16∶0/0∶0)

2.41

[M+HCOO]^-

526.351 0

526.350 9

0.2

466, 224, 168

2.49

[M+H]⁺

510.354 3

510.356 0

-3.3

492, 327, 258, 184, 104

C₂₅H₅₂NO₇P

PC(17∶0)

LysoPC(17∶0/0∶0)

2.49

[M+HCOO]^-

554.344 8

554.345 8

-1.8

494, 269, 168

2.54

[M+H]⁺

508.375 7

508.376 7

-2.0

490, 325, 240, 184, 104

C₂₆H₅₄NO₆P

PC(P-18∶0)

LysoPC(P-18∶0/0∶0)

2.53

[M+HCOO]^-

552.367 4

552.366 5

1.6

492, 281, 168

2.92

[M+H]⁺

524.372 8

524.371 6

2.3

506, 341, 258, 184, 104

C₂₆H₅₄NO₇P

PC(18∶0)

LysoPC(18∶0/0∶0)

2.91

[M+HCOO]^-

568.363 7

568.361 4

4.0

508, 283, 168

3.84

[M+H]⁺

552.401 7

552.402 9

-2.2

534, 369, 258, 184, 104

C₂₈H₅₈NO₇P

PC(20∶0)

LysoPC(20∶0/0∶0)

3.83

[M+HCOO]^-

596.391 4

596.392 7

-2.2

536, 311, 168

5.71

[M+H]⁺

804.555 6

804.554 3

1.6

786, 184

C₄₆H₇₈NO₈P

PC(38∶7)

PC(16∶1/22∶6)

5.69

[M+HCOO]^-

848.540 0

848.544 2

-4.9

788, 327, 168

5.78

[M+H]⁺

854.569 5

854.570 0

-0.6

836, 671, 568, 544, 184

C₅₀H₈₀NO₈P

PC(42∶10)

PC(22∶6/20∶4)

5.80

[M+HCOO]^-

898.557 3

898.559 7

-2.8

838, 327, 303, 168

5.99

[M+H]⁺

675.542 8

675.544 1

-1.9

657, 474, 264, 184

C₃₇H₇₅N₂O₆P

SM(d32∶1)

SM(d18∶1/14∶0)

5.96

[M+HCOO]^-

719.534 9

719.533 9

1.4

659, 588, 282, 227, 168

6.01

[M+H]⁺

830.572 9

830.570 0

3.5

544, 526, 184

C₄₈H₈₀NO₈P

PC(40∶8)

PC(20∶4/20∶4)

5.97

[M+HCOO]^-

874.559 1

874.559 8

-0.8

814, 303, 168

6.09

[M+H]⁺

701.560 5

701.559 8

1.0

683, 500, 262, 184

C₃₉H₇₇N₂O₆P

SM(d34∶2)

SM(d18∶2/16∶0)

6.07

[M+HCOO]^-

745.548 2

745.549 6

-1.9

685, 614, 279, 255, 168

6.30

[M+H]⁺

730.536 4

730.538 7

-3.1

547, 520, 468, 184

C₄₀H₇₆NO₈P

PC(32∶2)

PC(14∶0/18∶2)

6.24

[M+HCOO]^-

774.529 7

774.528 5

1.5

714, 279, 227, 168

6.35

[M+H]⁺

806.571 0

806.570 0

1.2

623, 544, 520, 184

C₄₆H₈₀NO₈P

PC(38∶6)

PC(18∶2/20∶4)

6.25

[M+HCOO]^-

850.560 3

850.559 8

0.6

790, 303, 279, 168

6.40

[M+H]⁺

756.554 0

756.554 3

-0.4

573, 502, 494, 184

C₄₂H₇₈NO₈P

PC(34∶3)

PC(16∶1/18∶2)

6.63

[M+HCOO]^-

800.543 8

800.544 2

-0.5

740, 279, 253, 168

6.45

[M+H]⁺

780.553 2

780.554 3

-1.4

597, 524, 496, 478, 184

C₄₄H₇₈NO₈P

PC(36∶5)

PC(16∶0/20∶5)

6.66

[M+HCOO]^-

824.543 9

824.544 2

-0.4

764, 301, 255, 168

6.56

[M+H]⁺

887.565 7

887.565 0

0.8

627, 341, 287, 267

C₄₇H₈₃O₁₃P

PI(38∶4)

PI(18∶0/20∶4)

6.70

[M-H]^-

885.550 2

885.549 3

1.0

303, 283, 241

6.59

[M+H]⁺

782.571 5

782.570 0

1.9

599, 520, 502, 184

C₄₄H₈₀NO₈P

PC(36∶4)

PC(18∶2/18∶2)

6.75

[M+HCOO]^-

826.558 0

826.559 8

-2.2

766, 279, 168

6.94

[M+H]⁺

806.572 3

806.570 0

2.9

623, 568, 550, 496, 478, 184

C₄₆H₈₀NO₈P

PC(38∶6)

PC(16∶0/22∶6)

6.91

[M+HCOO]^-

850.557 3

850.559 8

-2.9

790, 327, 255, 168

7.34

[M+H]⁺

703.575 0

703.575 4

-0.6

685, 520, 502, 264, 184

C₃₉H₇₉N₂O₆P

SM(d34∶1)

SM(d18∶1/16∶0)

7.30

[M+HCOO]^-

747.564 1

747.565 2

-1.5

687, 616, 281, 255, 168

7.41

[M+H]⁺

782.571 0

782.570 0

1.3

599, 544, 526, 496, 478, 184

C₄₄H₈₀NO₈P

PC(36∶4)

PC(16∶0/20∶4)

7.41

[M+HCOO]^-

826.557 2

826.559 8

-3.1

766, 303, 255, 168

7.48

[M+H]⁺

808.586 4

808.585 6

1.0

625, 544, 526, 522, 504, 184

C₄₆H₈₂NO₈P

PC(38∶5)

PC(18∶1/20∶4)

7.45

[M+HCOO]^-

852.577 8

852.575 5

2.7

792, 303, 281, 168

7.53

[M+H]⁺

729.591 9

729.591 1

1.1

711, 264, 184

C₄₁H₈₁N₂O₆P

SM(d36∶2)

SM(d18∶1/18∶1)

7.51

[M+HCOO]^-

773.580 7

773.580 9

-0.3

281, 168

7.66

[M+H]⁺

780.553 5

780.554 3

-1.0

597, 520, 502, 184

C₄₄H₇₈NO₈P

PC(36∶5)

PC(18∶2/18∶3)

7.64

[M+HCOO]^-

824.540 5

824.544 2

-4.5

764, 279, 277, 168

7.77

[M+H]⁺

758.573 5

758.570 0

4.6

575, 520, 502, 496, 478, 184

C₄₂H₈₀NO₈P

PC(34∶2)

PC(16∶0/18∶2)

7.70

[M+HCOO]^-

802.562 3

802.559 8

3.1

742, 279, 255, 168

7.87

[M+H]⁺

784.584 0

784.585 6

-2.0

601, 522, 520, 504, 502, 184

C₄₄H₈₂NO₈P

PC(36∶3)

PC(18∶1/18∶2)

7.82

[M+HCOO]^-

828.578 0

828.585 6

0.2

768, 281, 279, 168

8.07

[M+H]⁺

808.584 5

808.585 6

-1.4

625, 524, 506, 184

C₄₆H₈₂NO₈P

PC(38∶5)

PC(18∶0/20∶5)

7.99

[M+HCOO]^-

852.575 9

852.575 5

0.5

792, 301, 283, 168

8.09

[M+H]⁺

705.592 5

705.591 1

2.0

687, 266, 184

C₃₉H₈₁N₂O₆P

SM(d34∶0)

SM(d18∶0/16∶0)

8.03

[M+HCOO]^-

749.581 8

749.580 9

1.2

255, 168

8.10

[M+H]⁺

766.575 6

766.575 1

0.7

526, 480, 184

C₄₄H₈₀NO₇P

PC(P-36∶4) or PC(O-36∶5)

PC(P-16∶0/20∶4) or
PC(O-16∶1/20∶4)

8.06

[M+HCOO]^-

810.563 8

810.564 9

-1.4

750, 303, 168

8.21

[M+H]⁺

784.583 9

784.585 6

-2.2

601, 546, 528, 496, 478, 184

C₄₄H₈₂NO₈P

PC(36∶3)

PC(16∶0/20∶3)

8.16

[M+HCOO]^-

828.576 4

828.575 5

1.1

768, 305, 255, 168

8.46

[M+H]⁺

768.589 4

768.590 7

-1.7

585, 526, 482, 464, 184

C₄₄H₈₂NO₇P

PC(O-36∶4)

PC(O-16∶0/20∶4)

8.44

[M+HCOO]^-

812.583 6

812.580 5

3.8

752, 464, 303, 168

8.54

[M+H]⁺

794.604 9

794.606 4

-1.9

611, 526, 508, 490, 184

C₄₆H₈₄NO₇P

PC(P-38∶4) or PC(O-38∶5)

PC(P-18∶0/20∶4) or PC(O-18∶1/20∶4)

8.55

[M+HCOO]^-

838.597 1

838.596 2

1.1

778, 303, 168

8.67

[M+H]⁺

834.600 3

834.601 3

-1.2

651, 568, 524, 184

C₄₈H₈₄NO₈P

PC(40∶6)

PC(18∶0/22∶6)

8.64

[M+HCOO]^-

878.588 1

878.591 1

-3.4

818, 327, 283, 168

9.00

[M+H]⁺

744.587 6

744.590 7

-4.2

561, 184

C₄₂H₈₂NO₇P

PC(O-34∶2)

PC(O-16∶0/18∶2)

8.91

[M+HCOO]^-

788.582 8

788.580 5

2.9

728, 464, 279, 241, 168

9.09

[M+H]⁺

770.606 4

184

C₄₄H₈₄NO₇P

PC(P-36∶2) or PC(O-36∶3)

PC(P-18∶0/18∶2) or
PC(O-18∶1/18∶2)

8.95

[M+HCOO]^-

814.557 6

814.559 8

-2.7

279, 168

9.29

[M+H]⁺

734.568 8

734.570 0

-1.6

551, 496, 478, 184

C₄₀H₈₀NO₈P

PC(32∶0)

PC(16∶0/16∶0)

9.20

[M+HCOO]^-

778.560 0

778.559 8

0.3

718, 255, 168

9.34

[M+H]⁺

810.601 5

810.601 3

0.2

627, 544, 524, 184

C₄₆H₈₄NO₈P

PC(38∶4)

PC(18∶0/20∶4)

9.29

[M+HCOO]^-

854.593 2

854.591 1

2.5

794, 303, 283, 168

9.38

[M+H]⁺

731.609 2

731.606 7

3.4

713, 548, 530, 264, 184

C₄₁H₈₃N₂O₆P

SM(d36∶1)

SM(d18∶1/18∶0)

9.36

[M+HCOO]^-

775.595 4

775.596 5

-1.4

715, 644, 283, 281, 168

9.42

[M+H]⁺

760.583 9

760.585 6

-2.2

577, 522, 496, 184

C₄₂H₈₂NO₈P

PC(34∶1)

PC(16∶0/18∶1)

9.39

[M+HCOO]^-

804.577 4

804.575 5

2.4

744, 281, 255, 168

9.86

[M+H]⁺

786.600 3

786.601 3

-1.3

603, 524, 520, 184

C₄₄H₈₄NO₈P

PC(36∶2)

PC(18∶0/18∶2)

9.77

[M+HCOO]^-

830.590 9

830.591 1

-0.2

770, 283, 279, 168

10.24

[M+H]⁺

836.618 5

836.616 9

1.9

653, 524, 184

C₄₈H₈₆NO₈P

PC(40∶5)

PC(18∶0/22∶5)

10.15

[M+HCOO]^-

880.608 8

880.606 8

2.3

820, 329, 283, 168

10.37

[M+H]⁺

812.613 4

812.616 9

-4.3

629, 524, 184

C₄₆H₈₆NO₈P

PC(38∶3)

PC(18∶0/20∶3)

10.34

[M+HCOO]^-

856.605 2

856.606 8

-1.9

796, 305, 283, 168

10.65

[M+H]⁺

774.602 3

774.601 3

1.3

C₄₃H₈₄NO₈P

PE(38∶1)

PE(20∶0/18∶1)

10.57

[M+HCOO]^-

818.593 8

818.591 1

3.3

281, 196, 140

10.73

[M+H]⁺

822.636 4

822.637 7

-1.6

184

C₄₈H₈₈NO₇P

PC(O-40∶5)

PC(O-18∶0/22∶5)

10.63

[M+HCOO]^-

866.672 0

866.627 5

-0.6

806, 343, 255, 168

10.81

[M+H]⁺

796.621 6

796.622 0

-0.5

613, 510, 184

C₄₆H₈₆NO₇P

PC(O-38∶4)

PC(O-18∶0/20∶4)

10.71

[M+HCOO]^-

840.612 8

840.611 8

1.2

780, 303, 269, 168

10.84

[M+H]⁺

746.607 1

746.606 4

0.9

563, 508, 478, 184

C₄₂H₈₄NO₇P

PC(O-34∶1)

PC(O-18∶1/16∶0)

10.71

[M+HCOO]^-

790.597 1

790.596 2

1.1

730, 281, 255, 168

10.86

[M+H]⁺

720.589 1

720.590 7

-2.2

537, 482, 184, 104

C₄₀H₈₂NO₇P

PC(O-32∶0)

PC(O-16∶0/16∶0)

10.77

[M+HCOO]^-

764.579 3

764.580 5

-1.6

704, 255, 168

11.00

[M+H]⁺

752.561 3

752.559 4

2.5

C₄₃H₇₈NO₇P

PE(P-38∶4)

PE(P-18∶0/20∶4)

10.95

[M-H]^-

750.544 9

750.543 8

1.5

464, 446, 303, 267, 259, 196, 140

11.06

[M+H]⁺

838.633 0

838.632 6

0.5

655, 552, 544, 184

C₄₈H₈₈NO₈P

PC(40∶4)

PC(20∶0/20∶4)

11.06

[M+HCOO]^-

882.618 4

882.622 4

-4.5

822, 331, 303, 168

11.41

[M+H]⁺

772.622 8

772.622 0

-2.1

589, 510, 492, 184

C₄₄H₈₆NO₇P

PC(O-36∶2)

PC(O-18∶0/18∶2)

11.33

[M+HCOO]^-

816.609 6

816.611 8

-2.7

756, 279, 269, 168

11.74

[M+H]⁺

728.560 4

728.559 4

1.4

C₄₁H₇₈NO₇P

PE(P-36∶2)

PE(P-18∶0/18∶2)

11.60

[M-H]^-

726.545 3

726.543 8

2.1

464, 446, 279, 267, 196, 140

11.84

[M+H]⁺

762.604 2

762.601 3

3.8

579, 524, 506, 496, 478, 184

C₄₂H₈₄NO₈P

PC(34∶0)

PC(18∶0/16∶0)

11.77

[M+HCOO]^-

806.588 8

806.591 1

-2.9

746, 283, 255, 168

11.96

[M+H]⁺

788.618 8

788.616 9

2.4

603, 524, 184

C₄₄H₈₆NO₈P

PC(36∶1)

PC(18∶0/18∶1)

11.81

[M+HCOO]^-

832.606 4

832.606 8

-0.5

772, 283, 281, 168

11.96

[M+H]⁺

811.669 4

811.669 3

0.1

793, 628, 610, 262, 184

C₄₇H₉₁N₂O₆P

SM(d42∶3)

SM(d18∶2/24∶1)

11.89

[M+HCOO]^-

855.659 8

855.659 1

0.8

795, 724, 303, 168

12.00

[M+H]⁺

759.638 3

759.638 0

0.4

741, 576, 558, 264, 184

C₄₃H₈₇N₂O₆P

SM(d38∶1)

SM(d18∶1/20∶0)

11.96

[M+HCOO]^-

803.628 8

803.627 8

1.2

743, 672, 281, 279, 168

12.18

[M+H]⁺

785.654 9

785.653 7

1.5

767, 602, 584, 262, 184

C₄₅H₈₉N₂O₆P

SM(d40∶2)

SM(d18∶2/22∶0)

12.15

[M+HCOO]^-

829.640 6

829.643 5

-3.5

769, 698, 303, 279, 168

12.19

[M+H]⁺

814.632 9

814.632 6

0.4

631, 548, 530, 524, 506, 184

C₄₆H₈₈NO₈P

PC(38∶2)

PC(18∶0/20∶2)

12.45

[M+HCOO]^-

858.620 8

858.622 4

-1.9

307, 283, 168

13.57

[M+H]⁺

773.651 4

773.653 7

-3.0

755, 590, 572, 264, 184

C₄₄H₈₉N₂O₆P

SM(d39∶1)

SM(d18∶1/21∶0)

13.50

[M+HCOO]^-

817.644 5

817.643 5

1.2

757, 686, 607, 309, 281, 168

13.70

[M+H]⁺

799.671 2

799.669 3

2.4

781, 616, 598, 262, 184

C₄₆H₉₁N₂O₆P

SM(d41∶2)

SM(d18∶2/23∶0)

13.64

[M+HCOO]^-

843.661 3

843.659 1

2.6

783, 712, 633, 307, 279, 168

14.02

[M+H]⁺

730.576 8

730.575 1

2.3

C₄₁H₈₀NO₇P

PE(P-36∶1)

PE(P-18∶0/18∶1)

13.88

[M-H]^-

728.560 1

728.559 4

1.0

464, 446, 281, 267, 196, 140

14.30

[M+H]⁺

813.685 8

813.685 0

1.0

795, 630, 612, 264, 184

C₄₇H₉₃N₂O₆P

SM(d42∶2)

SM(d18∶1/24∶1)

14.20

[M+HCOO]^-

857.677 1

857.674 8

2.7

797, 726, 647, 365, 281, 168

14.46

[M+H]⁺

787.672 9

787.669 3

4.6

769, 604, 586, 264, 184

C₄₅H₉₁N₂O₆P

SM(d40∶1)

SM(d18∶1/22∶0)

14.36

[M+HCOO]^-

831.662 0

831.659 1

3.5

771, 700, 621, 339, 279, 168

14.63

[M+H]⁺

813.685 7

813.685 0

0.9

795, 630, 612, 262, 184

C₄₇H₉₃N₂O₆P

SM(d42∶2)

SM(d18∶2/24∶0)

14.46

[M+HCOO]^-

857.676 1

857.674 8

1.5

797, 726, 647, 367, 168

14.68

[M+H]⁺

784.654 9

784.658 4

-4.5

766, 282, 264

C₄₆H₉₀NO₆P

CerP(d44∶2)

CerP(d18∶1/26∶1)

14.64

[M+HCOO]^-

828.649 6

828.648 2

1.7

620, 263

14.96

[M+H]⁺

878.697 5

878.700 3

-3.2

184

C₅₂H₉₆NO₇P

PC(O-44∶5)

PC(O-22∶2/22∶3)

14.85

[M+HCOO]^-

922.689 2

922.690 1

-1.0

862, 303, 168

15.07

[M+H]⁺

789.682 4

789.685 0

-3.3

771, 606, 266, 184

C₄₅H₉₃N₂O₆P

SM(d40∶0)

SM(d18∶0/22∶0)

14.91

[M+HCOO]^-

833.672 5

833.674 8

-2.8

773, 702, 623, 279, 168

15.15

[M+H]⁺

801.686 3

801.685 0

1.6

783, 618, 600, 264, 184

C₄₆H₉₃N₂O₆P

SM(d41∶1)

SM(d18∶1/23∶0)

15.01

[M+HCOO]^-

845.674 2

845.674 8

-0.7

785, 714, 635, 616, 281, 168

15.26

[M+H]⁺

648.628 2

648.629 5

-2.0

630, 612, 280, 262

C₄₂H₈₁NO₃

Cer(d42∶2)

Cer(d18∶2/24∶0)

15.21

[M+HCOO]^-

692.620 1

692.619 3

1.2

367

15.36

[M+H]⁺

622.614 1

622.613 8

0.5

604, 586, 282, 264

C₄₀H₇₉NO₃

Cer(d40∶1)

Cer(d18∶1/22∶0)

15.31

[M+HCOO]^-

666.603 0

666.603 7

-1.1

364, 263

15.61

[M+H]⁺

815.700 3

815.700 6

-0.4

797, 632, 614, 264, 184

C₄₇H₉₅N₂O₆P

SM(d42∶1)

SM(d18∶1/24∶0)

15.56

[M+HCOO]^-

859.690 3

859.690 4

-0.1

799, 728, 649, 367, 168

15.62

[M+H]⁺

624.630 9

624.629 5

2.2

606, 588, 284, 266

C₄₀H₈₁NO₃

Cer(d40∶0)

Cer(d18∶0/22∶0)

15.59

[M+HCOO]^-

668.619 4

668.619 3

0.1

364

15.72

[M+H]⁺

636.631 5

636.629 5

3.1

618, 600, 282, 264

C₄₁H₈₁NO₃

Cer(d41∶1)

Cer(d18∶1/23∶0)

15.68

[M+HCOO]^-

680.620 2

680.619 3

1.3

352, 263

16.03

[M+H]⁺

650.643 3

650.645 1

-2.8

632, 614, 602, 282, 264

C₄₂H₈₃NO₃

Cer(d42∶1)

Cer(d18∶1/24∶0)

16.03

[M+HCOO]^-

694.633 2

694.635 0

-2.6

630, 618, 408, 392, 367, 263, 237

16.23

[M+H]⁺

652.661 9

652.660 8

1.7

634, 616, 284, 266

C₄₂H₈₅NO₃

Cer(d42∶0)

Cer(d18∶0/24∶0)

16.23

[M+HCOO]^-

696.651 9

696.650 6

1.9

367