药学学报

Weight loss / %	Shape of feces	Bloody stool	DAI
0	Normal	No	0
1-5	Between normal and loose stools	Weak positive	1
6-10	Loose stools	Positive	2
11-15	Between loose stools and diarrhea	Visible to the naked eye but without adhesion	3
> 15	Diarrhea	Blood stool is visible to the naked eye	4

Weight loss / %	Shape of feces	Bloody stool	DAI
0	Normal	No	0
1-5	Between normal and loose stools	Weak positive	1
6-10	Loose stools	Positive	2
11-15	Between loose stools and diarrhea	Visible to the naked eye but without adhesion	3
> 15	Diarrhea	Blood stool is visible to the naked eye	4

No.	Component	Formula	Observed m/z Control/model	Mass error/10^-6 Control/model	Observed RT/min Control/model	Adducts Control/model	Response Control/model
1	D-C₆H₁₀O₅	C₄₁H₆₆O₁₂	751.465 1/789.419 8	3.1/1.6	4.97/6.29	H/K	5 127/5 600
2	D-C₁₇H₂₈O₁₃	C₃₀H₄₈O₄	495.345 8	2.6	12.55	Na	27 845/0
3	D+O	C₄₇H₇₆O₁₈	967.466 4/929.510 5	0.1/0.1	7.06/9.47	K/H	7 546/6 077
4	D-H₂	C₄₇H₇₄O₁₇	949.458 5/949.456 7	2.9/1	8.15/7.34	K/K	8 151/4 901
5	D-CH₂	C₄₆H₇₄O₁₇	899.500 6/921.482 9	0.8/1.2	8.47/12.96	H/Na	19 818/12 786
6	D-COO	C₄₆H₇₆O₁₅	891.510 3/869.526 4	3/0.8	5.67/8.59	Na/H	7 709/5 978
7	D+H₂O	C₄₇H₇₈O₁₈	931.526 9/953.508 7	0.8/0.6	11.36/7.02	H/Na	5 470/9 916
8	D-C₆H₁₀O₅-H₂	C₄₁H₆₄O₁₂	771.432 7	4.9	2.63	Na	6 537/0
9	D-C₆H₁₀O₄+H₂O	C₄₁H₆₈O₁₄	823.424 5/785.469	0.5/1	6.8/9.57	K/H	17 274/3 950
10	D-C₆H₁₀O₄-COO	C₄₀H₆₆O₁₁	761.423 7	0	5.84	K	4 777/0
11	D-C₆H₁₀O₄-CH₂	C₄₀H₆₄O₁₃	753.442 6/791.398 1	0.8/0.3	7.97/7.35	H/K	8 115/12 102
12	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	765.443 5	2.1	9.38	H	4 603/0
13	D-C₆H₁₀O₄+O	C₄₁H₆₆O₁₄	805.435 6/821.409 6	1.4/1.4	13.01/2.84	Na/K	3 955/7 780
14	D-C₁₇H₂₈O₁₃+O	C₃₀H₄₈O₅	527.313 9/489.358 7	1/2.7	7.99/12.54	K/H	119 749/11 581
15	D-C₁₇H₂₈O₁₃-CH₂	C₂₉H₄₆O₄	459.348 1	2.6	12.62	H	9 994/0
16	D-C₁₇H₂₈O₁₃+H₂O	C₃₀H₅₀O₅	491.373 6/491.374 9	0.9/3.6	13.73/13.69	H/H	8 455/7 244
17	D-C₆H₁₀O₆-COO	C₄₀H₆₆O₉	691.478 4/713.461 6	0.6/2.3	13.66/13.38	H/Na	14 856/8 616
18	D-C₆H₁₀O₄-C₅H₈O₄	C₃₆H₅₈O₉	673.371 4/673.371 6	0.3/0.5	12.95/7.37	K/K	5 035/7 621
19	D-C₆H₁₀O₄-C₆H₁₀O₄	C₃₅H₅₆O₉	621.400 1/643.382 7	0.6/1.6	5.18/7.33	H/Na	5 230/26 669
20	D-C₅H₈O₄	C₄₂H₆₈O₁₃	781.474 7/819.431 4	1.8/2.7	6.82/7.1	H/K	6 542/10 044
21	D-C₆H₁₀O₄	C₄₁H₆₆O₁₃	805.417 4	4.8	7.26	K	0/6 202
22	D-O	C₄₇H₇₆O₁₆	897.521	0.5	11	H	0/5 795
23	D-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₃	465.334 3	0.9	7.27	Na	0/19 233
24	D-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₇	625.409 5	3.2	13.48	Na	0/7 175
25	D-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₆	573.417 4	4.2	13.66	H	0/22 432
26	B₇-C₆H₁₀O₅	C₄₁H₆₆O₁₁	757.450 1/773.424 4	0.4/1	9.8/7.26	Na/K	8 082/9 606
27	B₇+O	C₄₇H₇₆O₁₇	935.500 3/913.517	3/1.7	6.28/8.76	Na/H	7 701/7 087
28	B₇-O	C₄₇H₇₆O₁₅	881.525 8/919.482 6	0.1/1.1	12.75/7.04	H, Na/K	8 191/8 136
29	B₇-H₂	C₄₇H₇₄O₁₆	917.487 3/917.488 7	0.5/2	11.29/12.82	Na/Na	10 177/11 273
30	B₇+H₂	C₄₇H₇₈O₁₆	937.494 4	2.4	8.48	K	6 836/0
31	B₇-COO	C₄₆H₇₆O₁₄	853.530 9	0.1	10.11	H	4 660/0
32	B₇-CH₂	C₄₆H₇₄O₁₆	883.507 5/905.490 9	2.8/4.4	5.67/6.25	H/Na	14 903/6 939
33	B₇-O-COO	C₄₆H₇₆O₁₃	859.518 2/859.518 6	0.5/0.9	12.06/11.07	Na/Na	29 821/21 702
34	B₇-O-H₂	C₄₇H₇₄O₁₅	879.512 8/901.492 1	3.2/0.2	9.67/13.94	H, Na/Na	14 434/14 080
35	B₇-O-O	C₄₇H₇₆O₁₄	903.487/903.487 4	0.4/0.8	12.52/11.87	K/K	5 036/9 603
36	B₇-O-CH₂	C₄₆H₇₄O₁₅	905.469 5/889.492 3	4/0.3	12.53/7.61	K/Na	4 609/10 860
37	B₇-C₁₇H₂₈O₁₄	C₃₀H₄₈O₂	479.328 6/479.328 9	0/0.7	10.52/11.66	K/K	79 947/63 283
38	B₇-C₁₇H₂₈O₁₄-COO	C₂₉H₄₈	397.384 1	2.9	6.67	H	13 295/0
39	B₇-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₅	595.376 4/595.376 1	0.7/0.3	9.85/9.87	K/K	45 670/17 705
40	B₇-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₆	625.388 1	2.6	8.23	K	6 273/0
41	B₇-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₂	439.357 2/439.357 2	0.4/0.4	8.11/8.09	H/H	8 547/5 433
42	B₇-O-C₅H₈O₄	C₄₂H₆₈O₁₁	787.439 4/749.485 1	0.1/2.3	11.73/10.16	K/H	4 655/4 557
43	B₇-C₆H₁₀O₆	C₄₁H₆₆O₁₀	741.455 9/757.430 2	1.5/1.9	8.31/10.02	Na/K	4 671/4 924
44	B₇-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₀	755.413 4/755.416 1	0.5/4.1	7.43/7.67	K/K	8 849/7 001
45	B₇-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₀	727.439 2/727.439 3	0/0.1	7.97/7.98	Na/Na	5 718/6 528
46	B₇-C₆H₁₀O₆-COO	C₄₀H₆₆O₈	713.439/697.465 5	0/0.7	9.77/12.49	K/Na	24 870/48 005
47	B₇-C₆H₁₀O₆-O	C₄₁H₆₆O₉	725.461 3/703.478 2	2/0.3	10.07/11.11	Na/H, K	4 199/25 664
48	B₇	C₄₇H₇₆O₁₆	935.477 5	1	6.26	K	0/7 081
49	B₇-C₆H₁₀O₄	C₄₁H₆₆O₁₂	751.462 8	0.2	8.81	H	0/5 955
50	B₇-C₆H₁₀O₅-C₅H₈O₄	C₃₆H₅₈O₇	603.426 2	1.1	11.34	H	0/37 550
51	B₇-C₆H₁₀O₅-COO	C₄₀H₆₆O₉	691.478 5	0.7	12.83	H	0/106 854
52	B₇-C₅H₈O₄	C₄₂H₆₈O₁₂	787.460 7	0.6	10.65	Na	0/7 220
53	BD+H₂O	C₄₁H₆₈O₁₃	769.475/769.473 9	2.2/0.7	13/7.55	H/H	23 129/20 010
54	BD-CH₂	C₄₀H₆₄O₁₂	737.447 8/759.429 3	1.1/0.5	13.94/7.44	H/Na	18 030/38 006
55	BD-COO	C₄₀H₆₆O₁₀	707.473	0.2	13.95	H	60 807/0
56	BD-H₂	C₄₁H₆₄O₁₂	771.430 3/771.430 6	1.8/2.1	7.46/7.46	Na/Na	42 644/52 165
57	BD-O	C₄₁H₆₆O₁₁	773.427 2	4.5	7.27	K	13 721/0
58	BD+O	C₄₁H₆₆O₁₃	805.416 7/805.413 7	4/0.3	6.82/7.01	K/K	4 911/13 094
59	BD+H₂	C₄₁H₆₈O₁₂	775.460 4/753.479 1	0.1/1	11.3/11.5	Na/H	7 640/4 589
60	BD-C₅H₈O₄	C₃₆H₅₈O₈	619.420 8/657.378 4	0.6/3.1	9.12/11.38	H/K	3 774/6 753
61	BD-C₆H₁₀O₅	C₃₅H₅₆O₇	589.411 8/627.367 2	3.2/2.4	5.86/8.2	H/K	4 726/4 322
62	BD-C₆H₁₀O₄+O	C₃₅H₅₆O₉	643.382 2/643.384	0.9/3.7	5.88/6.12	Na/Na	4 498/8 012
63	BD-C₆H₁₀O₄-CH₂	C₃₄H₅₄O₈	613.372 1/613.371 3	1.6/0.3	5.19/5.19	Na/Na	30 767/4 713
64	BD-C₆H₁₀O₄-COO	C₃₄H₅₆O₆	599.371 1/599.371 1	0.4/0.3	10.34/13.93	K/K	6 800/7 022
65	BD-C₆H₁₀O₄+H₂O	C₃₅H₅₈O₉	645.399/623.415 5	2.6/0.1	8.49/9.3	Na/H	4 009/23 320
66	BD-C₆H₁₀O₄-H₂	C₃₅H₅₄O₈	603.390 5/603.389 1	2.3/0.1	13.93/6.11	H/H	14 460/6 641
67	BD-C₆H₁₀O₄+H₂	C₃₅H₅₈O₈	645.377 4/629.403 5	1.6/1.7	13.38/12.67	K/Na	5 350/6 026
68	BD-C₁₁H₁₈O₈+O	C₃₀H₄₈O₅	527.313 9/527.314 2	1/1.7	7.99/8.01	K/K	119 749/114 250
69	BD-C₁₁H₁₈O₈-H₂	C₃₀H₄₆O₄	509.303/493.330 1	0.5/2.7	2.23/4.35	K/Na	4 749/11 811
70	BD-C₁₁H₁₈O₈+H₂	C₃₀H₅₀O₄	513.334 7	1.2	5.68	K	14 884/0
71	BD-C₁₁H₁₈O₈+H₂O	C₃₀H₅₀O₅	491.373 2/513.355 7	0.1/1.2	13.91/8.82	H/Na, K	19 016/40 451
72	BD-C₆H₁₀O₅-H₂	C₃₅H₅₄O₇	625.350 3/625.350 6	0.5/0.9	6.8/12.45	K/K	7 052/11 814
73	BD-O-C₅H₈O₄	C₃₆H₅₈O₇	603.426 7/641.381 7	1.9/0.5	12.05/6.67	H/K	5 738/48 593
74	BD-C₁₁H₁₈O₉-H₂	C₃₀H₄₆O₃	493.308 8/477.334 6	2.1/1.5	12.31/10.59	K/Na	6 236/13 333
75	BD-C₁₁H₁₈O₉+H₂O	C₃₀H₅₀O₄	513.334 3/513.334 6	0.3/0.9	5.68/12.52	K/K	14 766/15 947
76	BD-C₁₁H₁₈O₉-COO	C₂₉H₄₈O	435.359 8/435.360 5	0/1.6	12.72/12.72	Na/Na	22 698/20 982
77	BD-O-CH₂	C₄₀H₆₄O₁₁	743.436 5/759.409 5	3.3/1.9	8.84/8.81	Na/K	4 235/3 902
78	BD-C₆H₁₀O₅-CH₂	C₃₄H₅₄O₇	613.350 5/613.352 5	0.7/3.9	6.3/6.28	K/K	19 740/26 364
79	BD-C₆H₁₀O₅-COO	C₃₄H₅₆O₅	583.376 1/545.420 3	0.2/0.4	12.08/7.91	K/H	10 939/15 530
80	BD-O-COO	C₄₀H₆₆O₉	691.478/691.478 7	0/1	11.81/6.47	H/H	47 763/23 912
81	BD-O-H₂	C₄₁H₆₄O₁₁	771.409 2/755.435 8	1.6/2.3	6.82/11.35	K/Na	10 197/7 052
82	BD-C₆H₁₀O₄-C₆H₁₀O₄	C₂₉H₄₆O₄	459.347 3/459.347 6	0.9/1.5	8.44/7.85	H/H	8 885/35 279
83	BD-C₆H₁₀O₅-C₆H₁₀O₅	C₂₉H₄₆O₂	465.313 3/427.358 5	0.7/3.5	10.31/11.46	K/H	4 613/13 946
84	BD-C₆H₁₀O₄	C₃₅H₅₆O₈	643.360 7	0	13.96	K	0/5 699
85	BD-O-C₆H₁₀O₅	C₃₅H₅₆O₆	573.415 6	1	13.65	H	0/26 037
86	BD-C₁₁H₁₈O₈-COO	C₂₉H₄₈O₂	451.356 3	3.5	10.25	Na	0/9 137
87	BD-C₁₁H₁₈O₉	C₃₀H₄₈O₃	495.324 8	2.6	13.53	K	0/10 075
88	BD-C₆H₁₀O₄-C₆H₁₀O₅	C₂₉H₄₆O₃	481.309 3	2.9	13.72	K	0/7 269

No.	Component	Formula	Observed m/z Control/model	Mass error/10^-6 Control/model	Observed RT/min Control/model	Adducts Control/model	Response Control/model
1	D-C₆H₁₀O₅	C₄₁H₆₆O₁₂	751.465 1/789.419 8	3.1/1.6	4.97/6.29	H/K	5 127/5 600
2	D-C₁₇H₂₈O₁₃	C₃₀H₄₈O₄	495.345 8	2.6	12.55	Na	27 845/0
3	D+O	C₄₇H₇₆O₁₈	967.466 4/929.510 5	0.1/0.1	7.06/9.47	K/H	7 546/6 077
4	D-H₂	C₄₇H₇₄O₁₇	949.458 5/949.456 7	2.9/1	8.15/7.34	K/K	8 151/4 901
5	D-CH₂	C₄₆H₇₄O₁₇	899.500 6/921.482 9	0.8/1.2	8.47/12.96	H/Na	19 818/12 786
6	D-COO	C₄₆H₇₆O₁₅	891.510 3/869.526 4	3/0.8	5.67/8.59	Na/H	7 709/5 978
7	D+H₂O	C₄₇H₇₈O₁₈	931.526 9/953.508 7	0.8/0.6	11.36/7.02	H/Na	5 470/9 916
8	D-C₆H₁₀O₅-H₂	C₄₁H₆₄O₁₂	771.432 7	4.9	2.63	Na	6 537/0
9	D-C₆H₁₀O₄+H₂O	C₄₁H₆₈O₁₄	823.424 5/785.469	0.5/1	6.8/9.57	K/H	17 274/3 950
10	D-C₆H₁₀O₄-COO	C₄₀H₆₆O₁₁	761.423 7	0	5.84	K	4 777/0
11	D-C₆H₁₀O₄-CH₂	C₄₀H₆₄O₁₃	753.442 6/791.398 1	0.8/0.3	7.97/7.35	H/K	8 115/12 102
12	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	765.443 5	2.1	9.38	H	4 603/0
13	D-C₆H₁₀O₄+O	C₄₁H₆₆O₁₄	805.435 6/821.409 6	1.4/1.4	13.01/2.84	Na/K	3 955/7 780
14	D-C₁₇H₂₈O₁₃+O	C₃₀H₄₈O₅	527.313 9/489.358 7	1/2.7	7.99/12.54	K/H	119 749/11 581
15	D-C₁₇H₂₈O₁₃-CH₂	C₂₉H₄₆O₄	459.348 1	2.6	12.62	H	9 994/0
16	D-C₁₇H₂₈O₁₃+H₂O	C₃₀H₅₀O₅	491.373 6/491.374 9	0.9/3.6	13.73/13.69	H/H	8 455/7 244
17	D-C₆H₁₀O₆-COO	C₄₀H₆₆O₉	691.478 4/713.461 6	0.6/2.3	13.66/13.38	H/Na	14 856/8 616
18	D-C₆H₁₀O₄-C₅H₈O₄	C₃₆H₅₈O₉	673.371 4/673.371 6	0.3/0.5	12.95/7.37	K/K	5 035/7 621
19	D-C₆H₁₀O₄-C₆H₁₀O₄	C₃₅H₅₆O₉	621.400 1/643.382 7	0.6/1.6	5.18/7.33	H/Na	5 230/26 669
20	D-C₅H₈O₄	C₄₂H₆₈O₁₃	781.474 7/819.431 4	1.8/2.7	6.82/7.1	H/K	6 542/10 044
21	D-C₆H₁₀O₄	C₄₁H₆₆O₁₃	805.417 4	4.8	7.26	K	0/6 202
22	D-O	C₄₇H₇₆O₁₆	897.521	0.5	11	H	0/5 795
23	D-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₃	465.334 3	0.9	7.27	Na	0/19 233
24	D-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₇	625.409 5	3.2	13.48	Na	0/7 175
25	D-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₆	573.417 4	4.2	13.66	H	0/22 432
26	B₇-C₆H₁₀O₅	C₄₁H₆₆O₁₁	757.450 1/773.424 4	0.4/1	9.8/7.26	Na/K	8 082/9 606
27	B₇+O	C₄₇H₇₆O₁₇	935.500 3/913.517	3/1.7	6.28/8.76	Na/H	7 701/7 087
28	B₇-O	C₄₇H₇₆O₁₅	881.525 8/919.482 6	0.1/1.1	12.75/7.04	H, Na/K	8 191/8 136
29	B₇-H₂	C₄₇H₇₄O₁₆	917.487 3/917.488 7	0.5/2	11.29/12.82	Na/Na	10 177/11 273
30	B₇+H₂	C₄₇H₇₈O₁₆	937.494 4	2.4	8.48	K	6 836/0
31	B₇-COO	C₄₆H₇₆O₁₄	853.530 9	0.1	10.11	H	4 660/0
32	B₇-CH₂	C₄₆H₇₄O₁₆	883.507 5/905.490 9	2.8/4.4	5.67/6.25	H/Na	14 903/6 939
33	B₇-O-COO	C₄₆H₇₆O₁₃	859.518 2/859.518 6	0.5/0.9	12.06/11.07	Na/Na	29 821/21 702
34	B₇-O-H₂	C₄₇H₇₄O₁₅	879.512 8/901.492 1	3.2/0.2	9.67/13.94	H, Na/Na	14 434/14 080
35	B₇-O-O	C₄₇H₇₆O₁₄	903.487/903.487 4	0.4/0.8	12.52/11.87	K/K	5 036/9 603
36	B₇-O-CH₂	C₄₆H₇₄O₁₅	905.469 5/889.492 3	4/0.3	12.53/7.61	K/Na	4 609/10 860
37	B₇-C₁₇H₂₈O₁₄	C₃₀H₄₈O₂	479.328 6/479.328 9	0/0.7	10.52/11.66	K/K	79 947/63 283
38	B₇-C₁₇H₂₈O₁₄-COO	C₂₉H₄₈	397.384 1	2.9	6.67	H	13 295/0
39	B₇-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₅	595.376 4/595.376 1	0.7/0.3	9.85/9.87	K/K	45 670/17 705
40	B₇-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₆	625.388 1	2.6	8.23	K	6 273/0
41	B₇-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₂	439.357 2/439.357 2	0.4/0.4	8.11/8.09	H/H	8 547/5 433
42	B₇-O-C₅H₈O₄	C₄₂H₆₈O₁₁	787.439 4/749.485 1	0.1/2.3	11.73/10.16	K/H	4 655/4 557
43	B₇-C₆H₁₀O₆	C₄₁H₆₆O₁₀	741.455 9/757.430 2	1.5/1.9	8.31/10.02	Na/K	4 671/4 924
44	B₇-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₀	755.413 4/755.416 1	0.5/4.1	7.43/7.67	K/K	8 849/7 001
45	B₇-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₀	727.439 2/727.439 3	0/0.1	7.97/7.98	Na/Na	5 718/6 528
46	B₇-C₆H₁₀O₆-COO	C₄₀H₆₆O₈	713.439/697.465 5	0/0.7	9.77/12.49	K/Na	24 870/48 005
47	B₇-C₆H₁₀O₆-O	C₄₁H₆₆O₉	725.461 3/703.478 2	2/0.3	10.07/11.11	Na/H, K	4 199/25 664
48	B₇	C₄₇H₇₆O₁₆	935.477 5	1	6.26	K	0/7 081
49	B₇-C₆H₁₀O₄	C₄₁H₆₆O₁₂	751.462 8	0.2	8.81	H	0/5 955
50	B₇-C₆H₁₀O₅-C₅H₈O₄	C₃₆H₅₈O₇	603.426 2	1.1	11.34	H	0/37 550
51	B₇-C₆H₁₀O₅-COO	C₄₀H₆₆O₉	691.478 5	0.7	12.83	H	0/106 854
52	B₇-C₅H₈O₄	C₄₂H₆₈O₁₂	787.460 7	0.6	10.65	Na	0/7 220
53	BD+H₂O	C₄₁H₆₈O₁₃	769.475/769.473 9	2.2/0.7	13/7.55	H/H	23 129/20 010
54	BD-CH₂	C₄₀H₆₄O₁₂	737.447 8/759.429 3	1.1/0.5	13.94/7.44	H/Na	18 030/38 006
55	BD-COO	C₄₀H₆₆O₁₀	707.473	0.2	13.95	H	60 807/0
56	BD-H₂	C₄₁H₆₄O₁₂	771.430 3/771.430 6	1.8/2.1	7.46/7.46	Na/Na	42 644/52 165
57	BD-O	C₄₁H₆₆O₁₁	773.427 2	4.5	7.27	K	13 721/0
58	BD+O	C₄₁H₆₆O₁₃	805.416 7/805.413 7	4/0.3	6.82/7.01	K/K	4 911/13 094
59	BD+H₂	C₄₁H₆₈O₁₂	775.460 4/753.479 1	0.1/1	11.3/11.5	Na/H	7 640/4 589
60	BD-C₅H₈O₄	C₃₆H₅₈O₈	619.420 8/657.378 4	0.6/3.1	9.12/11.38	H/K	3 774/6 753
61	BD-C₆H₁₀O₅	C₃₅H₅₆O₇	589.411 8/627.367 2	3.2/2.4	5.86/8.2	H/K	4 726/4 322
62	BD-C₆H₁₀O₄+O	C₃₅H₅₆O₉	643.382 2/643.384	0.9/3.7	5.88/6.12	Na/Na	4 498/8 012
63	BD-C₆H₁₀O₄-CH₂	C₃₄H₅₄O₈	613.372 1/613.371 3	1.6/0.3	5.19/5.19	Na/Na	30 767/4 713
64	BD-C₆H₁₀O₄-COO	C₃₄H₅₆O₆	599.371 1/599.371 1	0.4/0.3	10.34/13.93	K/K	6 800/7 022
65	BD-C₆H₁₀O₄+H₂O	C₃₅H₅₈O₉	645.399/623.415 5	2.6/0.1	8.49/9.3	Na/H	4 009/23 320
66	BD-C₆H₁₀O₄-H₂	C₃₅H₅₄O₈	603.390 5/603.389 1	2.3/0.1	13.93/6.11	H/H	14 460/6 641
67	BD-C₆H₁₀O₄+H₂	C₃₅H₅₈O₈	645.377 4/629.403 5	1.6/1.7	13.38/12.67	K/Na	5 350/6 026
68	BD-C₁₁H₁₈O₈+O	C₃₀H₄₈O₅	527.313 9/527.314 2	1/1.7	7.99/8.01	K/K	119 749/114 250
69	BD-C₁₁H₁₈O₈-H₂	C₃₀H₄₆O₄	509.303/493.330 1	0.5/2.7	2.23/4.35	K/Na	4 749/11 811
70	BD-C₁₁H₁₈O₈+H₂	C₃₀H₅₀O₄	513.334 7	1.2	5.68	K	14 884/0
71	BD-C₁₁H₁₈O₈+H₂O	C₃₀H₅₀O₅	491.373 2/513.355 7	0.1/1.2	13.91/8.82	H/Na, K	19 016/40 451
72	BD-C₆H₁₀O₅-H₂	C₃₅H₅₄O₇	625.350 3/625.350 6	0.5/0.9	6.8/12.45	K/K	7 052/11 814
73	BD-O-C₅H₈O₄	C₃₆H₅₈O₇	603.426 7/641.381 7	1.9/0.5	12.05/6.67	H/K	5 738/48 593
74	BD-C₁₁H₁₈O₉-H₂	C₃₀H₄₆O₃	493.308 8/477.334 6	2.1/1.5	12.31/10.59	K/Na	6 236/13 333
75	BD-C₁₁H₁₈O₉+H₂O	C₃₀H₅₀O₄	513.334 3/513.334 6	0.3/0.9	5.68/12.52	K/K	14 766/15 947
76	BD-C₁₁H₁₈O₉-COO	C₂₉H₄₈O	435.359 8/435.360 5	0/1.6	12.72/12.72	Na/Na	22 698/20 982
77	BD-O-CH₂	C₄₀H₆₄O₁₁	743.436 5/759.409 5	3.3/1.9	8.84/8.81	Na/K	4 235/3 902
78	BD-C₆H₁₀O₅-CH₂	C₃₄H₅₄O₇	613.350 5/613.352 5	0.7/3.9	6.3/6.28	K/K	19 740/26 364
79	BD-C₆H₁₀O₅-COO	C₃₄H₅₆O₅	583.376 1/545.420 3	0.2/0.4	12.08/7.91	K/H	10 939/15 530
80	BD-O-COO	C₄₀H₆₆O₉	691.478/691.478 7	0/1	11.81/6.47	H/H	47 763/23 912
81	BD-O-H₂	C₄₁H₆₄O₁₁	771.409 2/755.435 8	1.6/2.3	6.82/11.35	K/Na	10 197/7 052
82	BD-C₆H₁₀O₄-C₆H₁₀O₄	C₂₉H₄₆O₄	459.347 3/459.347 6	0.9/1.5	8.44/7.85	H/H	8 885/35 279
83	BD-C₆H₁₀O₅-C₆H₁₀O₅	C₂₉H₄₆O₂	465.313 3/427.358 5	0.7/3.5	10.31/11.46	K/H	4 613/13 946
84	BD-C₆H₁₀O₄	C₃₅H₅₆O₈	643.360 7	0	13.96	K	0/5 699
85	BD-O-C₆H₁₀O₅	C₃₅H₅₆O₆	573.415 6	1	13.65	H	0/26 037
86	BD-C₁₁H₁₈O₈-COO	C₂₉H₄₈O₂	451.356 3	3.5	10.25	Na	0/9 137
87	BD-C₁₁H₁₈O₉	C₃₀H₄₈O₃	495.324 8	2.6	13.53	K	0/10 075
88	BD-C₆H₁₀O₄-C₆H₁₀O₅	C₂₉H₄₆O₃	481.309 3	2.9	13.72	K	0/7 269

No.	Component	Formula	Observed m/z Control/model	Mass error/10^-6 Control/model	Observed RT/min Control/model	Adducts Control/model	Response Control/model
1	D-C₆H₁₀O₅	C₄₁H₆₆O₁₂	789.420 9/789.419 1	2.9/0.7	3.25/2.88	K/K	108 855/60 695
2	D-C₆H₁₀O₄	C₄₁H₆₆O₁₃	805.415 3/805.414 4	2.2/1.1	2.24/2.84	K/K	20 094/18 387
3	D+O	C₄₇H₇₆O₁₈	929.510 5/951.492 9	0.1/0.6	8.75/5.89	H/Na	20 419/13 748
4	D-O	C₄₇H₇₆O₁₆	919.503 4/919.504 3	1/1.9	4.14/4.1	Na/Na	31 452/56 391
5	D-CH₂	C₄₆H₇₄O₁₇	921.483 5/899.5	1.9/0.1	2.89/4.5	Na/H	46 687/53 159
6	D-H₂	C₄₇H₇₄O₁₇	911.501 3/911.501 5	1.6/1.8	4.19/4.5	H/H	69 496/78 980
7	D+H₂	C₄₇H₇₈O₁₇	953.489/937.514 5	2/1.5	3.34/4.8	K/Na	71 476/8 257
8	D-COO	C₄₆H₇₆O₁₅	907.482 6/891.508 3	1.1/0.8	3.43/5.73	K/Na	83 532/10 603
9	D+H₂O	C₄₇H₇₈O₁₈	953.508 8/931.526 4	0.8/0.3	3.7/4.4	Na/H	40 623/90 484
10	D-C₅H₈O₄	C₄₂H₆₈O₁₃	781.474 7/819.430 5	1.8/1.6	5.88/3.04	H/K	14 481/88 269
11	D-C₆H₁₀O₄+H₂O	C₄₁H₆₈O₁₄	807.450 8/807.451 1	0.8/1.2	4.77/5.08	Na/Na	24 193/16 626
12	D-C₆H₁₀O₄+O	C₄₁H₆₆O₁₄	805.437 4/805.436 6	3.7/2.7	3.08/4.13	Na/Na	93 835/22 083
13	D-C₆H₁₀O₄-CH₂	C₄₀H₆₄O₁₃	775.424 5/775.424 4	0.7/0.7	4.2/4.47	Na/Na	26 534/6 569
14	D-C₆H₁₀O₄-C₅H₈O₄	C₃₆H₅₈O₉	673.371 3/635.415 6	0.1/0.4	3.47/11.77	K/H	20 694/15 191
15	D-O-C₅H₈O₄	C₄₂H₆₈O₁₂	803.434 6	0.5	3.19	K	117 191/0
16	D-C₆H₁₀O₅+H₂	C₄₁H₆₈O₁₂	791.435 9/753.480 2	2.1/2.4	4.91/8.63	K/H	99 027/16 041
17	D-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₁	771.408 6/733.453 4	0.8/1.8	2.62/8	K/H	84 814/15 340
18	D-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₁	759.411 6/759.409 1	4.7/1.4	3.33/3.13	K/K	48 269/51 502
19	D-C₆H₁₀O₄-COO	C₄₀H₆₆O₁₁	723.468 3/745.450 8	0.7/1.3	9.02/6.18	H/Na	12 140/10 065
20	D-C₁₇H₂₈O₁₃+O	C₃₀H₄₈O₅	489.357 5/489.359	0/3.1	12.2/13.2	H/H	14 705/19 746
21	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	787.424 1/765.442 5	0.3/0.7	2.22/5.75	Na/H	50 214/8 164
22	D-C₆H₁₀O₄-C₆H₁₀O₄	C₃₅H₅₆O₉	643.382 4/621.400 2	1.2/0.7	12.99/12.04	Na/H	6 709/30 223
23	D-C₁₇H₂₈O₁₄	C₃₀H₄₈O₃	479.35/495.324 7	0.9/2.4	13.21/13.63	Na/K	14 363/24 162
24	D-C₁₇H₂₈O₁₃-H₂	C₃₀H₄₆O₄	509.304 1/509.302 7	2.8/0	7.45/5.29	K/K	13 725/24 066
25	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	765.443 2/765.442 5	1.7/0.7	4.41/5.75	H/H	27 572/8 164
26	D-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₃	481.308 6/481.308 5	1.5/1.2	8.61/8.6	K/K	255 231/346 737
27	D-C₁₇H₂₈O₁₃-COO	C₂₉H₄₈O₂	467.329/451.355 7	0.7/2.2	13.82/9.3	K/Na	77 424/15 414
28	D-O-COO	C₄₆H₇₆O₁₄	891.49	3.7	5.28	K	0/14 816
29	D-C₁₇H₂₈O₁₄+H₂O	C₃₀H₅₀O₄	513.335 7	3.1	13.6	K	0/11 923
30	D-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₃	493.31	4.5	8.47	K	0/33 683
31	D-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₇	603.426 5	1.7	13.61	H	0/40 288
32	D-C₁₇H₂₈O₁₃+H₂	C₃₀H₅₀O₄	513.336 6	4.8	9.51	K	0/40 680
33	D-C₆H₁₀O₆+H₂	C₄₁H₆₈O₁₁	737.483 6	0.1	9.01	H	0/61 016
34	D-C₁₇H₂₈O₁₃+H₂O	C₃₀H₅₀O₅	491.373 6	1	12.67	H	0/22 717
35	B₇+O	C₄₇H₇₆O₁₇	935.497 5/935.497 9	0/0.5	3.59/3.87	Na/Na	47 290/35 429
36	B₇-O	C₄₇H₇₆O₁₅	881.525 9/903.507 9	0.2/0.3	12.27/5.61	H/Na	26 154/35 546
37	B₇+H₂	C₄₇H₇₈O₁₆	937.494 5	2.5	3	K	87 115/0
38	B₇-O-H₂	C₄₇H₇₄O₁₅	901.492 8/901.493 5	1/1.7	4.12/4.16	Na/Na	25 466/26 944
39	B₇-H₂	C₄₇H₇₄O₁₆	917.486 9/917.487 1	0/0.2	2.28/3.51	Na/Na	30 488/40 373
40	B₇-CH₂	C₄₆H₇₄O₁₆	905.489 3/905.487	2.6/0.1	4.26/3.78	Na/Na	30 161/32 281
41	B₇-O-O	C₄₇H₇₆O₁₄	903.487 6/903.487 3	1/0.7	4.39/4.16	K/K	36 566/66 013
42	B₇-O-CH₂	C₄₆H₇₄O₁₅	889.492 7/889.492 7	0.8/0.8	4.74/3.74	Na/Na	23 904/18 060
43	B₇-O-COO	C₄₆H₇₆O₁₃	875.494 1/875.492 7	2.7/1.1	7.94/6.21	K/K	12 869/14 388
44	B₇-O-H₂	C₄₇H₇₄O₁₅	901.492 6/901.493 5	0.7/1.7	3.41/4.16	Na/Na	44 174/26 944
45	B₇-C₅H₈O₄	C₄₂H₆₈O₁₂	787.462 7/803.434 8	3.1/0.7	7.06/4.56	Na/K	129 860/12 834
46	B₇-C₆H₁₀O₄	C₄₁H₆₆O₁₂	789.419 5/751.464	1.2/1.7	2.29/6.43	K/H, Na	48 339/12 218
47	B₇-C₆H₁₀O₅	C₄₁H₆₆O₁₁	773.423 9/735.470 9	0.3/4.3	4.38/6.34	K/H	20 400/11 425
48	B₇-C₆H₁₀O₆	C₄₁H₆₆O₁₀	757.43/741.454 8	1.7/0	5.24/9.32	K/Na	11 166/10 315
49	B₇-C₆H₁₀O₅-CH₂	C₄₀H₆₄O₁₁	759.41/759.409 5	2.6/2	2.65/3.54	K/K	149 690/53 458
50	B₇-C₆H₁₀O₆-O	C₄₁H₆₆O₉	741.434 6/703.478 5	1/0.7	12.78/13.18	K/H	10 227/35 034
51	B₇-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₀	717.458 7/755.413 3	2.1/0.3	12.55/4.59	H/K	85 853/24 495
52	B₇-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₀	743.413 2/727.439 7	0.1/0.7	4.09/6.3	K/Na, K	29 844/8 825
53	B₇-C₆H₁₀O₆-COO	C₄₀H₆₆O₈	697.465 4/713.440 3	0.5/1.9	11.62/7.3	Na/K	11 276/21 973
54	B₇-C₁₇H₂₈O₁₃-CH₂	C₂₉H₄₆O₃	481.309 2	2.7	8.62	K	211 998/0
55	B₇-C₁₇H₂₈O₁₃-H₂	C₃₀H₄₆O₃	493.308 5	1.5	10.07	K	40 743/0
56	B₇-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₆	625.389 1/625.388 8	4.2/3.7	8.54/10.41	K/K	9 580/5 188
57	B₇-C₁₇H₂₈O₁₄-O	C₃₀H₄₈O	463.335 9	4.8	12.82	K	19 180/0
58	B₇-C₁₇H₂₈O₁₄-COO	C₂₉H₄₈	435.339 5/435.339 2	1.7/1	13.34/13.92	K/K	11 944/56 962
59	B₇-O-C₅H₈O₄	C₄₂H₆₈O₁₁	771.466 8/787.439 9	1.8/0.8	11.92/6.19	Na/K	16 627/8 097
60	B₇-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₂	439.357 2/477.313 8	0.5/2	8.09/13.85	H/K	23 403/12 761
61	B₇+H₂O	C₄₇H₇₈O₁₇	953.488 9	1.9	3.33	K	0/29 658
62	B₇-COO	C₄₆H₇₆O₁₄	853.531 7	1	5.17	H	0/43 530
63	B₇-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₅	595.377 2	2.1	7.57	K	0/7 876
64	B₇-C₁₇H₂₈O₁₄	C₃₀H₄₈O₂	479.328 9	0.6	11.25	K	0/12 040
65	B₇-C₆H₁₀O₅-COO	C₄₀H₆₆O₉	691.481 2	4.6	9.95	H	0/12 941
66	B₇-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₂	465.313 4	0.9	9.33	K	0/1 165 099
67	BD+H₂	C₄₁H₆₈O₁₂	791.434 8/775.461 2	0.6/1.1	4.2/1.35	K/Na	81 342/7 376
68	BD-H₂	C₄₁H₆₄O₁₂	771.431 5/787.403 6	3.2/0.9	3.45/6.18	Na/K	111 011/16 846
69	BD+O	C₄₁H₆₆O₁₃	789.441 3/789.44	2.3/0.5	5.12/3.82	Na/Na	15 250/31 032
70	BD-O	C₄₁H₆₆O₁₁	773.426 5/773.424	3.7/0.4	4.12/4.99	K/K	40 625/11 624
71	BD-CH₂	C₄₀H₆₄O₁₂	775.404/759.429 7	1.4/0.9	2.73/4.88	K/Na	67 749/8 444
72	BD+H₂O	C₄₁H₆₈O₁₃	807.430 5/807.431 8	1.6/3.2	3.07/3.82	K/K	77 518/21 700
73	BD-O-H₂	C₄₁H₆₄O₁₁	771.408 6/733.452 7	0.8/0.9	2.62/6.2	K/H	84 814/9 081
74	BD-COO	C₄₀H₆₆O₁₀	745.429 1/707.473 4	0.4/0.7	4.65/13.39	K/H	20 928/16 201
75	BD-O-CH₂	C₄₀H₆₄O₁₁	759.408 9/721.452 4	1.2/0.4	2.65/12.26	K/H	79 974/8 825
76	BD-C₅H₈O₄	C₃₆H₅₈O₈	641.402 5/619.420 7	0.1/0.3	4.95/6.19	Na/H	21 666/9 785
77	BD-C₆H₁₀O₄	C₃₅H₅₆O₈	627.387 8/627.386 8	1.6/0	6.47/6.46	Na, K/Na, K	35 471/39 765
78	BD-C₆H₁₀O₅	C₃₅H₅₆O₇	627.366 9/627.366 3	1.9/0.8	6.67/6.68	K/K	7 785/10 350
79	BD-O-COO	C₄₀H₆₆O₉	713.460 3/729.437	0.4/4.3	13.15/6.59	Na/K	12 999/5 856
80	BD-C₆H₁₀O₄+O	C₃₅H₅₆O₉	659.357 7/659.356 4	3.2/1.2	2.16/3.1	K/K	81 869/13 495
81	BD-C₆H₁₀O₄+H₂	C₃₅H₅₈O₈	607.423 1/607.421 6	4.3/1.8	10.95/11.66	H/H	31 657/20 317
82	BD-C₆H₁₀O₄-H₂	C₃₅H₅₄O₈	641.345 3/603.389 2	0.5/0.2	3.43/13.59	K/H	43 914/30 764
83	BD-C₆H₁₀O₄-CH₂	C₃₄H₅₄O₈	591.389 4	0.3	13.55	H	30 370/0
84	BD-C₆H₁₀O₅-H₂	C₃₅H₅₄O₇	625.350 5/625.350 1	0.7/0.1	3.95/6	K/K	40 402/27 042
85	BD-C₆H₁₀O₅-CH₂	C₃₄H₅₄O₇	613.352 8/613.350 5	4.3/0.6	4.79/12.46	K/K	24 221/6 624
86	BD-C₁₁H₁₈O₈+O	C₃₀H₄₈O₅	489.357 5/489.357 5	0/0.1	12.19/10.92	H/H	12 544/63 173
87	BD-C₁₁H₁₈O₈-COO	C₂₉H₄₈O₂	429.372 9/467.329 9	0.4/2.8	13.67/11.7	H/K	36 852/15 777
88	BD-C₁₁H₁₈O₈-C₅H₈O₄	C₂₅H₄₀	379.276 5/379.276 3	1/0.3	10.84/10.83	K/K	965 622/697 222
89	BD-O-C₆H₁₀O₅	C₃₅H₅₆O₆	595.397 3	0.7	11.83	Na	13 504/0
90	BD-C₁₁H₁₈O₉	C₃₀H₄₈O₃	495.323 6/495.323 5	0.3/0.1	13.83/13.83	K/K	23 305/19 103
91	BD-C₁₁H₁₈O₉-H₂	C₃₀H₄₆O₃	493.307 9/455.352 1	0.1/0.3	7.84/8.21	K/H	17 576/221 511
92	BD-C₆H₁₀O₄-C₆H₁₀O₅	C₂₉H₄₆O₃	481.308/481.307 9	0.4/0.2	13.84/13.18	K/K	22 848/47 263
93	BD-O-C₅H₈O₄	C₃₆H₅₈O₇	641.383 5/603.425 9	3.2/0.7	5.2/11.9	K/H	6 478/7 603
94	BD-C₁₁H₁₈O₈	C₃₀H₄₈O₄	511.319 1/511.319 9	1.3/2.9	9.59/8.54	K/K	11 087/28 943
95	BD-C₁₁H₁₈O₉+H₂O	C₃₀H₅₀O₄	513.335/513.334 4	1.7/0.6	6.68/7.44	K/K	30 430/37 103
96	BD-C₆H₁₀O₄-C₆H₁₀O₄	C₂₉H₄₆O₄	481.329 8/481.329 7	2/1.7	13.67/13.65	Na/Na, H	40 215/49 892
97	BD-C₁₁H₁₈O₈+H₂O	C₃₀H₅₀O₅	513.355 6/513.355 8	1/1.3	8.41/8.49	Na/Na	8 279/23 773
98	BD-C₁₁H₁₈O₈+H₂	C₃₀H₅₀O₄	513.334 2/513.334 1	0.2/0	12.91/12.97	K/K	23 291/10 070
99	BD-C₆H₁₀O₄+H₂O	C₃₅H₅₈O₉	645.398	1	8.2	Na	0/12 051
100	BD-C₆H₁₀O₅+H₂O	C₃₅H₅₈O₈	607.423 4	4.8	10.95	H	0/16 444
101	BD-C₆H₁₀O₄-COO	C₃₄H₅₆O₆	583.397 2	0.4	11.75	Na	0/10 612
102	BD-C₆H₁₀O₅-COO	C₃₄H₅₆O₅	567.402 2	0.3	7.28	Na	0/5 175
103	BD-C₁₁H₁₈O₈-H₂	C₃₀H₄₆O₄	509.303 9	2.2	6.91	K	0/8 208
104	BD-C₆H₁₀O₅-C₆H₁₀O₅	C₂₉H₄₆O₂	465.313 2	0.5	3.59	K	0/23 398
105	BD-C₁₁H₁₈O₉-COO	C₂₉H₄₈O	435.361 2	3.3	12.69	Na	0/17 548

No.	Component	Formula	Observed m/z Control/model	Mass error/10^-6 Control/model	Observed RT/min Control/model	Adducts Control/model	Response Control/model
1	D-C₆H₁₀O₅	C₄₁H₆₆O₁₂	789.420 9/789.419 1	2.9/0.7	3.25/2.88	K/K	108 855/60 695
2	D-C₆H₁₀O₄	C₄₁H₆₆O₁₃	805.415 3/805.414 4	2.2/1.1	2.24/2.84	K/K	20 094/18 387
3	D+O	C₄₇H₇₆O₁₈	929.510 5/951.492 9	0.1/0.6	8.75/5.89	H/Na	20 419/13 748
4	D-O	C₄₇H₇₆O₁₆	919.503 4/919.504 3	1/1.9	4.14/4.1	Na/Na	31 452/56 391
5	D-CH₂	C₄₆H₇₄O₁₇	921.483 5/899.5	1.9/0.1	2.89/4.5	Na/H	46 687/53 159
6	D-H₂	C₄₇H₇₄O₁₇	911.501 3/911.501 5	1.6/1.8	4.19/4.5	H/H	69 496/78 980
7	D+H₂	C₄₇H₇₈O₁₇	953.489/937.514 5	2/1.5	3.34/4.8	K/Na	71 476/8 257
8	D-COO	C₄₆H₇₆O₁₅	907.482 6/891.508 3	1.1/0.8	3.43/5.73	K/Na	83 532/10 603
9	D+H₂O	C₄₇H₇₈O₁₈	953.508 8/931.526 4	0.8/0.3	3.7/4.4	Na/H	40 623/90 484
10	D-C₅H₈O₄	C₄₂H₆₈O₁₃	781.474 7/819.430 5	1.8/1.6	5.88/3.04	H/K	14 481/88 269
11	D-C₆H₁₀O₄+H₂O	C₄₁H₆₈O₁₄	807.450 8/807.451 1	0.8/1.2	4.77/5.08	Na/Na	24 193/16 626
12	D-C₆H₁₀O₄+O	C₄₁H₆₆O₁₄	805.437 4/805.436 6	3.7/2.7	3.08/4.13	Na/Na	93 835/22 083
13	D-C₆H₁₀O₄-CH₂	C₄₀H₆₄O₁₃	775.424 5/775.424 4	0.7/0.7	4.2/4.47	Na/Na	26 534/6 569
14	D-C₆H₁₀O₄-C₅H₈O₄	C₃₆H₅₈O₉	673.371 3/635.415 6	0.1/0.4	3.47/11.77	K/H	20 694/15 191
15	D-O-C₅H₈O₄	C₄₂H₆₈O₁₂	803.434 6	0.5	3.19	K	117 191/0
16	D-C₆H₁₀O₅+H₂	C₄₁H₆₈O₁₂	791.435 9/753.480 2	2.1/2.4	4.91/8.63	K/H	99 027/16 041
17	D-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₁	771.408 6/733.453 4	0.8/1.8	2.62/8	K/H	84 814/15 340
18	D-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₁	759.411 6/759.409 1	4.7/1.4	3.33/3.13	K/K	48 269/51 502
19	D-C₆H₁₀O₄-COO	C₄₀H₆₆O₁₁	723.468 3/745.450 8	0.7/1.3	9.02/6.18	H/Na	12 140/10 065
20	D-C₁₇H₂₈O₁₃+O	C₃₀H₄₈O₅	489.357 5/489.359	0/3.1	12.2/13.2	H/H	14 705/19 746
21	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	787.424 1/765.442 5	0.3/0.7	2.22/5.75	Na/H	50 214/8 164
22	D-C₆H₁₀O₄-C₆H₁₀O₄	C₃₅H₅₆O₉	643.382 4/621.400 2	1.2/0.7	12.99/12.04	Na/H	6 709/30 223
23	D-C₁₇H₂₈O₁₄	C₃₀H₄₈O₃	479.35/495.324 7	0.9/2.4	13.21/13.63	Na/K	14 363/24 162
24	D-C₁₇H₂₈O₁₃-H₂	C₃₀H₄₆O₄	509.304 1/509.302 7	2.8/0	7.45/5.29	K/K	13 725/24 066
25	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	765.443 2/765.442 5	1.7/0.7	4.41/5.75	H/H	27 572/8 164
26	D-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₃	481.308 6/481.308 5	1.5/1.2	8.61/8.6	K/K	255 231/346 737
27	D-C₁₇H₂₈O₁₃-COO	C₂₉H₄₈O₂	467.329/451.355 7	0.7/2.2	13.82/9.3	K/Na	77 424/15 414
28	D-O-COO	C₄₆H₇₆O₁₄	891.49	3.7	5.28	K	0/14 816
29	D-C₁₇H₂₈O₁₄+H₂O	C₃₀H₅₀O₄	513.335 7	3.1	13.6	K	0/11 923
30	D-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₃	493.31	4.5	8.47	K	0/33 683
31	D-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₇	603.426 5	1.7	13.61	H	0/40 288
32	D-C₁₇H₂₈O₁₃+H₂	C₃₀H₅₀O₄	513.336 6	4.8	9.51	K	0/40 680
33	D-C₆H₁₀O₆+H₂	C₄₁H₆₈O₁₁	737.483 6	0.1	9.01	H	0/61 016
34	D-C₁₇H₂₈O₁₃+H₂O	C₃₀H₅₀O₅	491.373 6	1	12.67	H	0/22 717
35	B₇+O	C₄₇H₇₆O₁₇	935.497 5/935.497 9	0/0.5	3.59/3.87	Na/Na	47 290/35 429
36	B₇-O	C₄₇H₇₆O₁₅	881.525 9/903.507 9	0.2/0.3	12.27/5.61	H/Na	26 154/35 546
37	B₇+H₂	C₄₇H₇₈O₁₆	937.494 5	2.5	3	K	87 115/0
38	B₇-O-H₂	C₄₇H₇₄O₁₅	901.492 8/901.493 5	1/1.7	4.12/4.16	Na/Na	25 466/26 944
39	B₇-H₂	C₄₇H₇₄O₁₆	917.486 9/917.487 1	0/0.2	2.28/3.51	Na/Na	30 488/40 373
40	B₇-CH₂	C₄₆H₇₄O₁₆	905.489 3/905.487	2.6/0.1	4.26/3.78	Na/Na	30 161/32 281
41	B₇-O-O	C₄₇H₇₆O₁₄	903.487 6/903.487 3	1/0.7	4.39/4.16	K/K	36 566/66 013
42	B₇-O-CH₂	C₄₆H₇₄O₁₅	889.492 7/889.492 7	0.8/0.8	4.74/3.74	Na/Na	23 904/18 060
43	B₇-O-COO	C₄₆H₇₆O₁₃	875.494 1/875.492 7	2.7/1.1	7.94/6.21	K/K	12 869/14 388
44	B₇-O-H₂	C₄₇H₇₄O₁₅	901.492 6/901.493 5	0.7/1.7	3.41/4.16	Na/Na	44 174/26 944
45	B₇-C₅H₈O₄	C₄₂H₆₈O₁₂	787.462 7/803.434 8	3.1/0.7	7.06/4.56	Na/K	129 860/12 834
46	B₇-C₆H₁₀O₄	C₄₁H₆₆O₁₂	789.419 5/751.464	1.2/1.7	2.29/6.43	K/H, Na	48 339/12 218
47	B₇-C₆H₁₀O₅	C₄₁H₆₆O₁₁	773.423 9/735.470 9	0.3/4.3	4.38/6.34	K/H	20 400/11 425
48	B₇-C₆H₁₀O₆	C₄₁H₆₆O₁₀	757.43/741.454 8	1.7/0	5.24/9.32	K/Na	11 166/10 315
49	B₇-C₆H₁₀O₅-CH₂	C₄₀H₆₄O₁₁	759.41/759.409 5	2.6/2	2.65/3.54	K/K	149 690/53 458
50	B₇-C₆H₁₀O₆-O	C₄₁H₆₆O₉	741.434 6/703.478 5	1/0.7	12.78/13.18	K/H	10 227/35 034
51	B₇-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₀	717.458 7/755.413 3	2.1/0.3	12.55/4.59	H/K	85 853/24 495
52	B₇-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₀	743.413 2/727.439 7	0.1/0.7	4.09/6.3	K/Na, K	29 844/8 825
53	B₇-C₆H₁₀O₆-COO	C₄₀H₆₆O₈	697.465 4/713.440 3	0.5/1.9	11.62/7.3	Na/K	11 276/21 973
54	B₇-C₁₇H₂₈O₁₃-CH₂	C₂₉H₄₆O₃	481.309 2	2.7	8.62	K	211 998/0
55	B₇-C₁₇H₂₈O₁₃-H₂	C₃₀H₄₆O₃	493.308 5	1.5	10.07	K	40 743/0
56	B₇-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₆	625.389 1/625.388 8	4.2/3.7	8.54/10.41	K/K	9 580/5 188
57	B₇-C₁₇H₂₈O₁₄-O	C₃₀H₄₈O	463.335 9	4.8	12.82	K	19 180/0
58	B₇-C₁₇H₂₈O₁₄-COO	C₂₉H₄₈	435.339 5/435.339 2	1.7/1	13.34/13.92	K/K	11 944/56 962
59	B₇-O-C₅H₈O₄	C₄₂H₆₈O₁₁	771.466 8/787.439 9	1.8/0.8	11.92/6.19	Na/K	16 627/8 097
60	B₇-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₂	439.357 2/477.313 8	0.5/2	8.09/13.85	H/K	23 403/12 761
61	B₇+H₂O	C₄₇H₇₈O₁₇	953.488 9	1.9	3.33	K	0/29 658
62	B₇-COO	C₄₆H₇₆O₁₄	853.531 7	1	5.17	H	0/43 530
63	B₇-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₅	595.377 2	2.1	7.57	K	0/7 876
64	B₇-C₁₇H₂₈O₁₄	C₃₀H₄₈O₂	479.328 9	0.6	11.25	K	0/12 040
65	B₇-C₆H₁₀O₅-COO	C₄₀H₆₆O₉	691.481 2	4.6	9.95	H	0/12 941
66	B₇-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₂	465.313 4	0.9	9.33	K	0/1 165 099
67	BD+H₂	C₄₁H₆₈O₁₂	791.434 8/775.461 2	0.6/1.1	4.2/1.35	K/Na	81 342/7 376
68	BD-H₂	C₄₁H₆₄O₁₂	771.431 5/787.403 6	3.2/0.9	3.45/6.18	Na/K	111 011/16 846
69	BD+O	C₄₁H₆₆O₁₃	789.441 3/789.44	2.3/0.5	5.12/3.82	Na/Na	15 250/31 032
70	BD-O	C₄₁H₆₆O₁₁	773.426 5/773.424	3.7/0.4	4.12/4.99	K/K	40 625/11 624
71	BD-CH₂	C₄₀H₆₄O₁₂	775.404/759.429 7	1.4/0.9	2.73/4.88	K/Na	67 749/8 444
72	BD+H₂O	C₄₁H₆₈O₁₃	807.430 5/807.431 8	1.6/3.2	3.07/3.82	K/K	77 518/21 700
73	BD-O-H₂	C₄₁H₆₄O₁₁	771.408 6/733.452 7	0.8/0.9	2.62/6.2	K/H	84 814/9 081
74	BD-COO	C₄₀H₆₆O₁₀	745.429 1/707.473 4	0.4/0.7	4.65/13.39	K/H	20 928/16 201
75	BD-O-CH₂	C₄₀H₆₄O₁₁	759.408 9/721.452 4	1.2/0.4	2.65/12.26	K/H	79 974/8 825
76	BD-C₅H₈O₄	C₃₆H₅₈O₈	641.402 5/619.420 7	0.1/0.3	4.95/6.19	Na/H	21 666/9 785
77	BD-C₆H₁₀O₄	C₃₅H₅₆O₈	627.387 8/627.386 8	1.6/0	6.47/6.46	Na, K/Na, K	35 471/39 765
78	BD-C₆H₁₀O₅	C₃₅H₅₆O₇	627.366 9/627.366 3	1.9/0.8	6.67/6.68	K/K	7 785/10 350
79	BD-O-COO	C₄₀H₆₆O₉	713.460 3/729.437	0.4/4.3	13.15/6.59	Na/K	12 999/5 856
80	BD-C₆H₁₀O₄+O	C₃₅H₅₆O₉	659.357 7/659.356 4	3.2/1.2	2.16/3.1	K/K	81 869/13 495
81	BD-C₆H₁₀O₄+H₂	C₃₅H₅₈O₈	607.423 1/607.421 6	4.3/1.8	10.95/11.66	H/H	31 657/20 317
82	BD-C₆H₁₀O₄-H₂	C₃₅H₅₄O₈	641.345 3/603.389 2	0.5/0.2	3.43/13.59	K/H	43 914/30 764
83	BD-C₆H₁₀O₄-CH₂	C₃₄H₅₄O₈	591.389 4	0.3	13.55	H	30 370/0
84	BD-C₆H₁₀O₅-H₂	C₃₅H₅₄O₇	625.350 5/625.350 1	0.7/0.1	3.95/6	K/K	40 402/27 042
85	BD-C₆H₁₀O₅-CH₂	C₃₄H₅₄O₇	613.352 8/613.350 5	4.3/0.6	4.79/12.46	K/K	24 221/6 624
86	BD-C₁₁H₁₈O₈+O	C₃₀H₄₈O₅	489.357 5/489.357 5	0/0.1	12.19/10.92	H/H	12 544/63 173
87	BD-C₁₁H₁₈O₈-COO	C₂₉H₄₈O₂	429.372 9/467.329 9	0.4/2.8	13.67/11.7	H/K	36 852/15 777
88	BD-C₁₁H₁₈O₈-C₅H₈O₄	C₂₅H₄₀	379.276 5/379.276 3	1/0.3	10.84/10.83	K/K	965 622/697 222
89	BD-O-C₆H₁₀O₅	C₃₅H₅₆O₆	595.397 3	0.7	11.83	Na	13 504/0
90	BD-C₁₁H₁₈O₉	C₃₀H₄₈O₃	495.323 6/495.323 5	0.3/0.1	13.83/13.83	K/K	23 305/19 103
91	BD-C₁₁H₁₈O₉-H₂	C₃₀H₄₆O₃	493.307 9/455.352 1	0.1/0.3	7.84/8.21	K/H	17 576/221 511
92	BD-C₆H₁₀O₄-C₆H₁₀O₅	C₂₉H₄₆O₃	481.308/481.307 9	0.4/0.2	13.84/13.18	K/K	22 848/47 263
93	BD-O-C₅H₈O₄	C₃₆H₅₈O₇	641.383 5/603.425 9	3.2/0.7	5.2/11.9	K/H	6 478/7 603
94	BD-C₁₁H₁₈O₈	C₃₀H₄₈O₄	511.319 1/511.319 9	1.3/2.9	9.59/8.54	K/K	11 087/28 943
95	BD-C₁₁H₁₈O₉+H₂O	C₃₀H₅₀O₄	513.335/513.334 4	1.7/0.6	6.68/7.44	K/K	30 430/37 103
96	BD-C₆H₁₀O₄-C₆H₁₀O₄	C₂₉H₄₆O₄	481.329 8/481.329 7	2/1.7	13.67/13.65	Na/Na, H	40 215/49 892
97	BD-C₁₁H₁₈O₈+H₂O	C₃₀H₅₀O₅	513.355 6/513.355 8	1/1.3	8.41/8.49	Na/Na	8 279/23 773
98	BD-C₁₁H₁₈O₈+H₂	C₃₀H₅₀O₄	513.334 2/513.334 1	0.2/0	12.91/12.97	K/K	23 291/10 070
99	BD-C₆H₁₀O₄+H₂O	C₃₅H₅₈O₉	645.398	1	8.2	Na	0/12 051
100	BD-C₆H₁₀O₅+H₂O	C₃₅H₅₈O₈	607.423 4	4.8	10.95	H	0/16 444
101	BD-C₆H₁₀O₄-COO	C₃₄H₅₆O₆	583.397 2	0.4	11.75	Na	0/10 612
102	BD-C₆H₁₀O₅-COO	C₃₄H₅₆O₅	567.402 2	0.3	7.28	Na	0/5 175
103	BD-C₁₁H₁₈O₈-H₂	C₃₀H₄₆O₄	509.303 9	2.2	6.91	K	0/8 208
104	BD-C₆H₁₀O₅-C₆H₁₀O₅	C₂₉H₄₆O₂	465.313 2	0.5	3.59	K	0/23 398
105	BD-C₁₁H₁₈O₉-COO	C₂₉H₄₈O	435.361 2	3.3	12.69	Na	0/17 548

UPLC-Q-TOF-MS^E技术研究白头翁皂苷在正常和溃疡性结肠炎模型大鼠体内代谢

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陈龙 , 张民权 , 司梦洁 , 欧阳梦琪 , 周良良 ^* , 陈振华 ^*

药学学报 | 研究论文 2023,58(9): 2754-2762

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药学学报 |研究论文 2023 , 58 (9) : 2754 -2762

UPLC-Q-TOF-MS^E技术研究白头翁皂苷在正常和溃疡性结肠炎模型大鼠体内代谢

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陈龙, 张民权, 司梦洁, 欧阳梦琪, 周良良^*, 陈振华^*

作者信息

江西科技师范大学药学院, 江西省药物分子设计与评价重点实验室, 江西南昌 330013

通讯作者:

*周良良, E-mail: 1020190806@jxstnu.edu.cn;

陈振华, E-mail: zhenhuachen@jxstnu.edu.cn

Study on metabolism of Pulsatilla saponin in normal and ulcerative colitis model rats by UPLC-Q-TOF-MS^E technology

Long CHEN, Min-quan ZHANG, Meng-jie SI, Meng-qi OUYANG, Liang-liang ZHOU^*, Zhen-hua CHEN^*

Affiliations

School of Pharmacy, Jiangxi Science and Technology Normal University, Jiangxi Province Key Laboratory of Drug Design and Evaluation, Nanchang 330013, China

出版时间: 2023-09-12 doi: 10.16438/j.0513-4870.2022-1309

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摘要

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本研究采用超高效液相色谱-四极杆-飞行时间质谱-全信息串联质谱(UPLC-Q-TOF-MS^E) 联用技术结合UNIFI分析平台快速分析鉴定常春藤皂苷元3-O-α-L-吡喃鼠李糖基-(1→2)-[β-D-吡喃葡萄糖基-(1→4)]-α-L-吡喃阿拉伯糖苷(白头翁皂苷D)、齐墩果酸3-O-α-L-吡喃鼠李糖基-(1→2)-[β-D-吡喃葡萄糖基-(1→4)]-α-L-吡喃阿拉伯糖苷(白头翁皂苷B₇) 和常春藤皂苷元3-O-α-L-吡喃鼠李糖基-(1→2)-α-L-吡喃阿拉伯糖苷(白头翁皂苷BD) 在正常和溃疡性结肠炎(ulcerative colitis, UC) 模型大鼠血浆及结肠组织中的代谢产物。主要依据化合物精确分子量、保留时间、中性丢失以及文献报道数据等信息建立数据库和分析方法, 然后通过与空白对照组比较, 结合偏差和化合物裂解规律筛选获得最终数据。结果表明, 白头翁皂苷D、B₇和BD在正常和UC模型大鼠血浆及结肠组织中主要发生脱糖、羟基化和脱羟基化、甲基化和脱甲基化、脱氢、脱羧、水解反应。通过本文研究, 将阐明白头翁皂苷D、B₇和BD在大鼠体内的代谢转化, 确定进入体内的原形成分及其代谢物, 以及结肠损伤是否会对它们的体内代谢产生影响, 以探索白头翁皂苷D、B₇和BD原形或代谢产物中可能的抗结肠炎有效成分。本实验获得江西科技师范大学动物伦理委员会批准(批准号: Y202227)。

关键词

UPLC-Q-TOF-MS^E / 白头翁皂苷 / 代谢产物 / 溃疡性结肠炎

Abstract

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In this study, ultra performance liquid chromatography-quadrupole-time of flight mass spectrometer-MS^E (UPLC-Q-TOF-MS^E) combined with UNIFI analysis platform was used to rapidly analyze and identify the metabolites of hederagenins 3-O-α-L-rhamnosyl-(1→2)-[β-D-glucopyranosyl-(1→4)]-α-L-arabopyranoside (Pulsatilla saponin D) and oleanolic acid 3-O-α-L-rhamnosyl-(1→2)-[β-D-glucopyranosyl-(1→4)]-α-L-arabopyranoside (Pulsatilla saponin B₇) and hederagenins 3-O-α-L-rhamnosyl-(1→2)-α-L-arabopyranoside (Pulsatilla saponin BD) in plasma and colonic tissue of normal and ulcerative colitis (UC) rats. The database and analysis methods were established based on the precise molecular weight of compounds, retention time, neutral loss and reported data, and then the final data were obtained by comparing with the blank control group, combining with the deviation and the cracking rule of the compound. The results showed that the glucoses, hydroxylation and dehydroxylation, methylation and demethylation, dehydrogenation, decarboxylation and hydrolysis of saponin D, B₇ and BD occurred in the plasma and colon tissues of normal and UC model rats. This study will clarify the metabolic transformation of Pulsatilla saponins D, B₇ and BD in rats, determine the prototype components and their metabolites that enter the body, and whether colon injury will affect their metabolism in vivo, so as to explore the possible anti-colitis effective components in the prototype or metabolites of Pulsatilla saponins D, B₇ and BD. This experiment was approved by Animal Ethics Committee of Jiangxi Science and Technology Normal University (approval number: Y202227).

Key words

UPLC-Q-TOF-MS^E / Pulsatilla saponin / metabolite / ulcerative colitis

引用本文

陈龙, 张民权, 司梦洁, 欧阳梦琪, 周良良, 陈振华. UPLC-Q-TOF-MS^E技术研究白头翁皂苷在正常和溃疡性结肠炎模型大鼠体内代谢. 药学学报, 2023 , 58 (9) : 2754 -2762 . DOI: 10.16438/j.0513-4870.2022-1309

Long CHEN, Min-quan ZHANG, Meng-jie SI, Meng-qi OUYANG, Liang-liang ZHOU, Zhen-hua CHEN. Study on metabolism of Pulsatilla saponin in normal and ulcerative colitis model rats by UPLC-Q-TOF-MS^E technology[J]. Acta Pharmaceutica Sinica, 2023 , 58 (9) : 2754 -2762 . DOI: 10.16438/j.0513-4870.2022-1309

正文

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中药白头翁[Pulsatilla chinensis (Bge.) Regel] 为毛茛科多年生草本植物, 始载于《神农本草经》, 味苦、性寒; 归胃和大肠经; 具有清热解毒、凉血止痢、祛湿杀菌的作用^[1]。白头翁总皂苷是白头翁的主要活性成分, 通过提取、分离和纯化获得。现代药理学研究表明, 白头翁总皂苷具有抗炎、抗肿瘤、抗菌抗病毒、抗氧化等作用^[2-5]。溃疡性结肠炎(ulcerative colitis, UC) 是一种慢性非特异性炎症性疾病, 其病因尚不清楚, 病变大多位于乙状结肠和直肠, 也可延伸至降结肠, 甚至整个结肠^{[6, 7]}。目前UC的治疗主要包括手术和药物治疗。氨基水杨酸是主要的治疗药物, 如磺胺嘧啶、美沙拉秦和皮质类固醇药物, 如强的松、地塞米松。但临床实践表明, 这些药物存在疗程长、停药后易复发、不良反应多、疗效不理想等缺点^{[8, 9]}。白头翁作为药用植物, 在古代典籍中白头翁汤就被用来治疗肠炎, 现代临床研究也证实白头翁具有抗炎、抗氧化以及增强免疫的作用。

Liu^[10]研究表明, 白头翁皂苷D、B₇和BD均为白头翁总皂苷提取物的主要活性成分, 并且本课题组前期研究表明D、B₇和BD在白头翁总皂苷提取物中含量较高。综合考虑, 本文选择研究白头翁皂苷D、B₇和BD在大鼠体内的代谢转化过程。白头翁的主要成分是三萜皂苷, 三萜皂苷根据母核结构可分为齐墩果烷型和羽扇豆烷型两大类^[11-14]。白头翁皂苷均为五环三萜类皂苷, 其苷元类型主要有常春藤皂苷元、齐墩果酸皂苷元和2, 3-羟基白桦酸皂苷元三类^[15]。本文研究的白头翁皂苷D和BD为常春藤皂苷元类皂苷, B₇为齐墩果酸皂苷元类皂苷, 结构如图 1所示。

UPLC-Q-TOF联用技术以UPLC作为分离系统, Q-TOF为检测系统。样品在Q-TOF被离子化后, 将离子碎片按质量数分开, 经检测器得到质谱图^{[16, 17]}。Q和TOF串联起来, 可以更准确地了解化合物裂解后离子碎片的质量数^[18]。MS^E是在一次液质分析中同时获得高精确的母离子及碎片离子信息的串联质谱方法, 由“无碰撞能”与“高碰撞能”两种扫描交替构成, 分别记录母离子及碎片信息, 通过母离子与其碎片离子具有相同色谱行为的特性进行母-子离子的关联归属, 具有全面、精准、简单和灵活的特点。

材料与方法

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仪器 ACQUITY UPLC system Xevo G2-XS QTOF超高效液相色谱系统-四极杆串联飞行时间质谱仪(美国Waters科技有限公司); LC-DCY-24G干式氮吹浓缩仪(上海力辰邦西仪器科技有限公司); HC-3018R台式高速冷冻离心机(安徽中科中佳科学仪器有限公司); XW-80A漩涡混合器(上海青浦沪西仪器厂); ISO 9001电子天平[赛多利斯科学仪器(北京) 有限公司]; XS205十万分之一电子天平(瑞士Mettler Toledo公司); KQ5200DE数控超声波清洗器(昆山市超声仪器有限公司); R104匀浆机(德国IKA公司); R510-29小动物麻醉机(深圳市瑞沃德生命科技有限公司)。

试剂 D对照品(批号: 20130622, 纯度≥ 98%)、B₇对照品(批号: 20140521, 纯度≥ 98%)、BD对照品(批号: 20130407, 纯度≥ 98%)、白头翁提取物(批号: 20121022) 均购于中药固体制剂制造技术国家工程研究中心; 2, 4, 6-三硝基苯磺酸(2, 4, 6-trinitro-benzenesulfonicacid, TNBS, 美国Sigma公司); 分析纯多聚甲醛、分析纯水合氯醛均购于天津大茂化学试剂厂; 质谱级甲酸[阿拉丁试剂(上海) 有限公司]; 质谱级乙腈(德国Merck公司)。

混合对照品的制备 精密称取白头翁皂苷D 7.56 mg、白头翁皂苷B₇ 3.48 mg和白头翁皂苷BD 1.69 mg的对照品置于10 mL量瓶中, 甲醇溶解定容作为对照品储备液。

实验动物 健康雄性SPF级SD大鼠, 体重(240 ± 12) g, 购于南京科瑞斯(Crisbio) 生物科技有限公司, 合格证号: XK (南京) 2022-0002, 本实验获得江西科技师范大学动物伦理委员会批准(批准号: Y202227)。采用普通饲料进行适应性饲养一周后, 开始建模。喂食期间允许自由饮水。喂料环境: 室温, T = 22 ± 1 ℃; 湿度, RH = (50 ± 10)%; 照明, 一天12 h。

SD大鼠造模 适应性饲养结束后, 动物随机分为正常组(N) 和模型组(M), 每组12只。模型组选用造模剂量为60 mg·kg^-1的TNBS按每只4 mL·kg^-1。配制10%水合氯醛, 按2 mL·kg^-1对大鼠腹腔注射进行麻醉后, 造模针吸取相应造模液后在外层涂上凡士林, 由肛门缓慢插入深度大约为7~8 cm, 轻轻推完药液后拔出并按照上述方法注入0.5 mL空气, 操作结束后将大鼠提尾倒置30 s左右, 仰卧放回笼中, 待其苏醒后自由饮食。24 h后, 从正常组和模型组大鼠中随机各取6只, 进行大鼠疾病活动指数(disease activity index, DAI) 评分, 然后解剖大鼠, 取盲肠后端到肛门前3 cm处结肠, 钢尺测其长度, 用冰生理盐水冲洗内容物, 吸干水分, 取结肠前端1 cm [小鼠远端结肠组织(距肛门0.5 cm)] 置于4%多聚甲醛中固定(剩余部分置于无菌管中, -80 ℃冷冻保存), 对结肠进行苏木精-伊红(hematoxylin-eosin, HE) 染色, 观察结肠是否发生病理改变, 判断是否造模成功。

SD大鼠灌胃给药 确定造模成功后, 正常组和模型组大鼠均禁食12 h, 正常饮水。禁食后的大鼠灌胃给予白头翁皂苷提取物500 mg·kg^-1, 正常给药组和模型给药组均按10 mL·kg^-1容量灌胃给药。正常给药组和模型给药组的大鼠分别于给药后0、0.5、1、2、4、8、12、24 h眼眶静脉采血(n = 6), 置于肝素钠浸润的1.5 mL离心管中, 血全部取净后将结肠剪下。血样经离心后(4 ℃、4 500 r·min^-1离心10 min) 取上清得血浆样品; 结肠用生理盐水冲洗三次, 并用滤纸吸干水分。所有样品置于-80 ℃冰箱中保存待测。

SD大鼠血浆与结肠组织样品处理 每个组织样品准确称量100 mg, 并加3倍体积的冰生理盐水(1 g : 3 mL) 匀浆, 匀浆与血浆的处理方法相同。首先将6只大鼠相同时间点(0、0.5、1、2、4、8、12、24 h) (n = 6) 的血浆分别充分涡旋混合, 然后每个时间点各取血浆200 μL置于2 mL离心管中, 加入600 μL乙腈沉淀蛋白, 涡旋5 min后在4 ℃条件下离心15 min, 转速为12 000 r·min^-1。离心结束后每个离心管中各取上清液, 在40 ℃氮气吹干, 残渣用100 μL甲醇重新溶解, 再次离心, 将所有时间点的上清液合并至一个离心管中, 再次进行浓缩, 100 μL复溶剂复溶并离心。最后得到80 μL上清液置于样品瓶中进样分析。

LC/MS条件 色谱条件: UPLC-Q-TOF, ACQUITY UPLC system Xevo G2-XS QTof (美国Waters科技有限公司); 色谱柱: ACQUITYTM PREMIER BEH C18色谱柱(2.1 mm × 50 mm, 粒径1.7 μm); 柱温: 30 ℃; 流速: 0.3 mL·min^-1; 进样量: 2 μL; 流动相由含0.1%甲酸的超纯水(A) 和乙腈(B) 组成, 梯度洗脱程序如下: 0~5 min, 10%~55% B; 5~14 min, 55%~95% B; 14~16 min, 95% B; 16.1~18 min, 10% B。

质谱条件: 采用正离子电喷雾离子化(ESI) 方式; 毛细管电压: 2.00 kV; 锥孔电压: 50 V; 离子源温度: 100 ℃; 锥孔气流速: 50 L·h^-1; 脱溶剂气流速: 800 L·h^-1; 扫描模式: MS^E; 进样方式为液相进样; m/z扫描范围: 50~1 400; 扫描时间: 0.2 s; 碰撞能量: 25 eV。

数据处理 统计分析及画图软件采用GraphPad Prism 8.0, 各组实验数据均值以mean ± SD表示, 显著差异以^**P < 0.01, ^***P < 0.001表示。

结果

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1 TNBS诱导大鼠UC模型建立

1.1 结肠长度变化

如图 2所示, 图 2A是正常组和模型组大鼠结肠长度的分析, 模型组结肠长度显著低于正常组, 说明造模结果较好。图 2B也展现出较好的炎症造模结果, 相较于正常对照组, 模型组结肠明显缩短并发生肿胀变形充血。

1.2 大鼠DAI评分

造模后大鼠出现萎靡, 进食量少并且伴有肛门出血等症状。按表 1进行DAI评分, 正常对照组大鼠DAI评分为0, 模型组大鼠DAI评分为2.56 ± 0.40, 相较于正常对照组具有显著性差异(P < 0.01), 表现出较好的UC造模效果。

1.3 结肠组织病理学观察

由图 3大鼠结肠组织病理切片图可知, 正常对照组大鼠腺体排列整齐, 隐窝无明显变形受损情况, 无炎性细胞浸润, 杯状细胞形态正常。与正常对照组相比, 模型组大鼠隐窝存在不规则肿大变形甚至消失, 杯状细胞结构受到破坏甚至消失, 炎性细胞浸润严重。以上结果表明, TNBS诱导的UC模型大鼠造模成功。

2 正常和UC大鼠灌胃白头翁皂苷提取物后体内原形及代谢产物鉴定

通过UPLC-Q-TOF-MS^E高分辨率质谱在正离子模式下采集正常大鼠和UC模型大鼠灌胃白头翁皂苷提取物后的质谱数据。采用UNIFI分析软件, 通过查阅文献自建数据库和分析鉴定方法, 结合白头翁皂苷D、B₇和BD对照品, 提供精确分子量、保留时间以及中性丢失, 同时, 综合考虑化合物裂解规律, 高效鉴定白头翁皂苷D、B₇和BD在正常和UC大鼠血浆和结肠组织中的代谢产物, 质量数偏差不超过5×10^-6。

由表 2、3可知, 白头翁皂苷在正常和UC模型大鼠血浆和结肠组织中主要发生脱葡萄糖、脱鼠李糖、脱阿拉伯糖、羟基化和脱羟基化、甲基化和脱甲基化、脱氢、脱羧、水解反应。由表 2和图 4可知, 相较于正常对照组大鼠, 白头翁皂苷D在UC大鼠血浆中可发生脱葡萄糖+脱鼠李糖+羟基化(D-C₆H₁₀O₄-C₆H₁₀O₄)、脱鼠李糖(D-C₆H₁₀O₄)、脱羟基化(D-O)、脱葡萄糖+脱鼠李糖+脱阿拉伯糖+脱甲氧基化/脱羟甲基化/脱羟基化+脱甲基化(D-C₁₇H₂₈O₁₄-CH₂)、脱葡萄糖+脱鼠李糖+甲氧基化/羟甲基化/甲基化+羟基化(D-C₆H₁₀O₆-C₅H₈O₄) 和脱葡萄糖+脱鼠李糖+脱双羟基化(D-C₆H₁₀O₆-C₆H₁₀O₅); 白头翁皂苷B₇在UC大鼠血浆中可以脱葡萄糖+脱双羟基化/脱鼠李糖+脱三羟基化(B₇-C₆H₁₀O₆-O)、原形(B₇)、脱鼠李糖(B₇-C₆H₁₀O₄)、脱葡萄糖+脱鼠李糖+甲基化(B₇-C₆H₁₀O₅-C₅H₈O₄)、脱葡萄糖+脱羧/脱鼠李糖+脱羟基化+脱羧(B₇-C₆H₁₀O₅-COO)、脱葡萄糖+甲氧基化/羟甲基化/羟基化+甲基化或者脱鼠李糖+甲基化(B₇-C₅H₈O₄) 形式存在; 白头翁皂苷BD在UC大鼠血浆中可发生脱鼠李糖+水解(BD-C₆H₁₀O₄+H₂O)、脱鼠李糖+脱羟基+甲基化(BD-O-C₅H₈O₄)、脱鼠李糖+脱阿拉伯糖+脱甲基(BD-C₆H₁₀O₄-C₆H₁₀O₄)、脱鼠李糖(BD-C₆H₁₀O₄)、脱鼠李糖+脱阿拉伯糖+脱羧(BD-C₁₁H₁₈O₈-COO)、脱鼠李糖+脱阿拉伯糖+脱羟基化(BD-C₁₁H₁₈O₉)、脱鼠李糖+脱双羟基化(BD-O-C₆H₁₀O₅)、脱鼠李糖+脱阿拉伯糖+脱甲氧基化/脱羟甲基化/脱羟基化+脱甲基化(BD-C₆H₁₀O₄-C₆H₁₀O₅)。

由表 3和图 5可知, 相较于正常对照组大鼠, 白头翁皂苷D在UC大鼠结肠组织中可发生脱羟基化+脱羧(D-O-COO)、脱葡萄糖+脱鼠李糖+脱阿拉伯糖+氢化/脱羟基化+水解(D-C₁₇H₂₈O₁₄+H₂O)、脱葡萄糖+脱鼠李糖+脱阿拉伯糖+脱羟基化+脱氢(D-C₁₇H₂₈O₁₄-H₂)、脱葡萄糖+脱鼠李糖+甲氧基化/羟甲基化/羟基化+甲基化(D-C₆H₁₀O₆-C₅H₈O₄)、脱葡萄糖+脱鼠李糖+脱阿拉伯糖+氢化(D-C₁₇H₂₈O₁₃+H₂)、脱葡萄糖+脱羟基化+氢化/脱鼠李糖+脱双羟基化+氢化(D-C₆H₁₀O₆+H₂)、脱葡萄糖+脱鼠李糖+脱阿拉伯糖+水解(D-C₁₇H₂₈O₁₃+H₂O); 白头翁皂苷B₇在UC大鼠结肠组织中可发生脱葡萄糖+脱鼠李糖+脱阿拉伯糖+脱羟基化+脱羧(B₇-C₁₇H₂₈O₁₄-COO)、水解(B₇+H₂O)、脱羧(B₇-COO)、脱葡萄糖+脱鼠李糖+脱双羟基化(B₇-C₆H₁₀O₆-C₆H₁₀O₅)、脱葡萄糖+脱鼠李糖+脱阿拉伯糖+脱羟基化(B₇-C₁₇H₂₈O₁₄)、脱葡萄糖+脱羧/脱鼠李糖+脱羟基化+脱羧(B₇-C₆H₁₀O₅-COO)、脱葡萄糖+脱鼠李糖+脱阿拉伯糖+脱羟甲基化/脱甲氧基化/脱羟基化+脱甲基化(B₇-C₁₇H₂₈O₁₄-CH₂); 白头翁皂苷BD在UC大鼠结肠组织中可发生脱鼠李糖+脱阿拉伯糖+脱羟基化+脱氢(BD-C₁₁H₁₈O₉-H₂)、脱鼠李糖+水解(BD-C₆H₁₀O₄+H₂O)、脱鼠李糖+氢化/脱羟基化+水解(BD-C₆H₁₀O₅+H₂O)、脱鼠李糖+脱羧(BD-C₆H₁₀O₄-COO)、脱鼠李糖+脱羟基化+脱羧(BD-C₆H₁₀O₅-COO)、脱鼠李糖+脱阿拉伯糖+脱氢(BD-C₁₁H₁₈O₈-H₂)、脱鼠李糖+脱阿拉伯糖+/脱羟基化+脱羟甲基化/脱甲氧基化或脱双羟基化+脱甲基化或脱羧+脱氢(BD-C₆H₁₀O₅-C₆H₁₀O₅)、脱鼠李糖+脱阿拉伯糖+脱羟基化+脱羧(BD-C₁₁H₁₈O₉-COO)。

讨论

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本文主要证实了白头翁皂苷D、B₇和BD在正常大鼠和UC大鼠血浆和结肠组织中的代谢产物以及两者之间代谢产物的差异。在大鼠灌胃白头翁皂苷提取物的血浆及结肠组织中主要检测到脱葡萄糖、脱鼠李糖、脱阿拉伯糖、羟基化和脱羟基化、甲基化和脱甲基化、脱氢、脱羧、水解代谢产物。重点通过定性、半定量分析研究了正常大鼠和UC大鼠的血浆及结肠组织的代谢差异, 血浆和结肠组织中代谢差异明显, 可能是由于多种多样的肠道菌群引起。值得注意的是, 相较于正常对照组, 在UC大鼠血浆和结肠组织中均发现代谢物D-C₆H₁₀O₆-C₅H₈O₄、B₇-C₆H₁₀O₅-COO和BD-C₆H₁₀O₄+H₂O, 并且在UC大鼠血浆中发现D-C₆H₁₀O₄、B₇-C₆H₁₀O₄和BD-C₆H₁₀O₄, 另构效关系研究表明白头翁皂苷的活性与其母核C-28位羧酸和C-3位侧链糖基有关^{[19, 20]}, 因此白头翁皂苷C-3位侧链糖基是否含有鼠李糖(C₆H₁₀O₄) 可能是其抗UC的关键, 其中C-3位侧链不含C₆H₁₀O₄的皂苷可能是抗UC的有效成分。

作者贡献: 陈龙负责实验及文章撰写; 张民权负责实验、修改文章; 司梦洁和欧阳梦琪负责文献调研、实验材料收集; 周良良和陈振华负责文章选题、实验方案设计、审阅文章。

利益冲突: 无任何利益冲突。

基金

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江西省杰出青年基金(20224ACB216019)
江西省自然科学基金青年基金(20202BABL216026)
江西省药物分子设计与评价重点实验室开放基金(JKLDE-EF-2104)
江西科技师范大学大学生创新创业项目(20221604120)

参考文献

收起

文献

收起

参考文献引证文献

排序方式：

[1]

Chinese Pharmacopoeia Commission. Pharmacopoeia of the People's Republic of China (中华人民共和国药典) [S]. Vol 1. 2020 Ed. Beijing: China Medical Science Press, 2020: 108.

[2]

Chen ZH. Design and Evaluation of Multiple Unit Type Colon-targeted Drug Delivery System of Pulsatilla (多单元型白头翁结肠靶向给药系统的设计与评价) [D]. Chengdu: Chengdu University of Traditional Chinese Medicin, 2013.

[3]

Lee SH, Lee E, Ko YT. Anti-inflammatory effects of a methanol extract from Pulsatilla koreana in lipopolysaccharide-exposed rats[J]. BMB Rep, 2012, 45: 371-376.

https://doi.org/10.5483/BMBRep.2012.45.6.018

[4]

Cao JH, Li YL, Qiu SC, et al. The in vitro growth inhibition effect of Pulsatilla chinensis (Bge.) Regel (PCR) on bacteria[J]. Lishizhen Med Mater Med (时珍国医国药), 2003, 14: 528.

[5]

Luo YY. A Study on Antitumor Effect and Mechanisms of Pulsatilla chinensis Saponins (白头翁皂苷抗肿瘤作用及机制研究) [D]. Changsha: Hunan University of Chinese Medicine, 2014.

[6]

Chen L, Zhou ZY. The research progress of the pathogenesis of ulcerative colitis[J]. Chin J Diffic Complicat Cases (疑难病杂志), 2016, 15: 650-654.

[7]

Kiernan MG, Coffey JC, Mcdermott K, et al. The human mesenteric lymph node microbiome differentiates between Crohn's disease and ulcerative colitis[J]. J Crohns Colitis, 2019, 13: 58-66.

https://doi.org/10.1093/ecco-jcc/jjy136

[8]

Nguyen NH, Fumery M, Dulai PS, et al. Comparative efficacy and tolerability of pharmacological agents for management of mild to moderate ulcerative colitis: a systematic review and network meta-analyses[J]. Lancet Gastroenterol Hepatol, 2018, 3: 742-753.

https://doi.org/10.1016/S2468-1253(18)30231-0

[9]

Dignass A, Schnabel R, Romatowski J, et al. Efficacy and safety of a novel high-dose mesalazine tablet in mild to moderate active ulcerative colitis: a double-blind, multicentre, randomised trial[J]. United European Gastroenterol J, 2018, 6: 138-147.

https://doi.org/10.1177/2050640617703842

[10]

Liu YL. Pharmacokinetics Research on the Major Active Components of Pulsatilla chinensis (Bunge) Regel (白头翁皂苷主要活性成分的药代动力学研究) [D]. Suzhou: Soochow University, 2014.

[11]

Ding XJ. Chemical Constituents of Pulsatilla chinensis (Bge.) Regel (中药白头翁化学成分研究) [D]. Suzhou: Soochow University, 2010.

[12]

Mimaki Y, Kuroda M, Asano T, et al. Triterpene saponins and lignan from the roots of Pulsatilla chinensis and their cytotoxic activity against HL-60 cells[J]. J Nat Prod, 1999, 62: 1279-1283.

https://doi.org/10.1021/np9901837

[13]

Shi BJ, Li Q, Zhang XQ, et al. Triterpene glycosides from the aerial parts of Pulsatilla chinensis[J]. Acta Pharm Sin (药学学报), 2007, 42: 862-866. http://www.yxxb.com.cn/aps/cn/article/id/1664ee20-4e1c-41e4-a6c6-7650b26649dd

[14]

Ye WC, Ji NN, Zhao SX, et al. Triterpenoids from Pulsatilla chinensis[J]. Phytochemistry, 1996, 42: 799-802.

https://doi.org/10.1016/0031-9422(96)00043-X

[15]

Lian S, Jiang WX, Xue R. Research progress on chemical constituents and pharmacological effects of Pulsatilla chinensis (Bunge) Rege[J]. Asia-Pacific Tradit Med (亚太传统医药), 2016, 12: 35-38.

[16]

Zhang WJ, Li MM, Zhang F. Liquid mass coupling technique and its application[J]. Shandong Chem Ind (山东化工), 2014, 43: 121-122.

[17]

Xu XH, Qiu GY, Jing WT, et al. The application of liquid chromatography-mass spectrometry technology in the research and development of new drug[J]. E-J Transl Med (转化医学电子杂志), 2018, 5: 90-94.

[18]

Zhang JJ, Jia JP, Qin XM. Applications progress of mass spectrometry in analysis of traditional Chinese medicine[J]. J Instrum Anal (分析测试学报), 2017, 36: 579-587.

[19]

Barthomeuf C, Debiton E, Mshvildadze V, et al. In vitro activity of hederacolchisid A1 compared with other saponins from Hedera colchica against proliferation of human carcinoma and melanoma cells[J]. Planta Med, 2002, 68: 672-675.

https://doi.org/10.1055/s-2002-33807

[20]

Bang SC, Lee JH, Song GY, et al. Antitumor activity of Pulsatilla koreana saponins and their structure-activity relationship[J]. Chem Pharm Bull (Tokyo), 2005, 53: 1451-1454.

https://doi.org/10.1248/cpb.53.1451

2023年第58卷第9期

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doi: 10.16438/j.0513-4870.2022-1309

接收时间：2022-11-30
首发时间：2025-11-21
出版时间：2023-09-12

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收稿日期：2022-11-30
修回日期：2023-02-27

基金

江西省杰出青年基金(20224ACB216019)

江西省自然科学基金青年基金(20202BABL216026)

江西省药物分子设计与评价重点实验室开放基金(JKLDE-EF-2104)

江西科技师范大学大学生创新创业项目(20221604120)

作者信息

江西科技师范大学药学院, 江西省药物分子设计与评价重点实验室, 江西南昌 330013

通讯作者:

*周良良, E-mail: 1020190806@jxstnu.edu.cn;

陈振华, E-mail: zhenhuachen@jxstnu.edu.cn

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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

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TxT

Weight loss / %	Shape of feces	Bloody stool	DAI
0	Normal	No	0
1-5	Between normal and loose stools	Weak positive	1
6-10	Loose stools	Positive	2
11-15	Between loose stools and diarrhea	Visible to the naked eye but without adhesion	3
> 15	Diarrhea	Blood stool is visible to the naked eye	4

Weight loss / %

Shape of feces

Bloody stool

DAI

Normal

1-5

Between normal and loose stools

Weak positive

6-10

Loose stools

Positive

11-15

Between loose stools and diarrhea

Visible to the naked eye but without adhesion

> 15

Diarrhea

Blood stool is visible to the naked eye

No.	Component	Formula	Observed m/z Control/model	Mass error/10^-6 Control/model	Observed RT/min Control/model	Adducts Control/model	Response Control/model
1	D-C₆H₁₀O₅	C₄₁H₆₆O₁₂	751.465 1/789.419 8	3.1/1.6	4.97/6.29	H/K	5 127/5 600
2	D-C₁₇H₂₈O₁₃	C₃₀H₄₈O₄	495.345 8	2.6	12.55	Na	27 845/0
3	D+O	C₄₇H₇₆O₁₈	967.466 4/929.510 5	0.1/0.1	7.06/9.47	K/H	7 546/6 077
4	D-H₂	C₄₇H₇₄O₁₇	949.458 5/949.456 7	2.9/1	8.15/7.34	K/K	8 151/4 901
5	D-CH₂	C₄₆H₇₄O₁₇	899.500 6/921.482 9	0.8/1.2	8.47/12.96	H/Na	19 818/12 786
6	D-COO	C₄₆H₇₆O₁₅	891.510 3/869.526 4	3/0.8	5.67/8.59	Na/H	7 709/5 978
7	D+H₂O	C₄₇H₇₈O₁₈	931.526 9/953.508 7	0.8/0.6	11.36/7.02	H/Na	5 470/9 916
8	D-C₆H₁₀O₅-H₂	C₄₁H₆₄O₁₂	771.432 7	4.9	2.63	Na	6 537/0
9	D-C₆H₁₀O₄+H₂O	C₄₁H₆₈O₁₄	823.424 5/785.469	0.5/1	6.8/9.57	K/H	17 274/3 950
10	D-C₆H₁₀O₄-COO	C₄₀H₆₆O₁₁	761.423 7	0	5.84	K	4 777/0
11	D-C₆H₁₀O₄-CH₂	C₄₀H₆₄O₁₃	753.442 6/791.398 1	0.8/0.3	7.97/7.35	H/K	8 115/12 102
12	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	765.443 5	2.1	9.38	H	4 603/0
13	D-C₆H₁₀O₄+O	C₄₁H₆₆O₁₄	805.435 6/821.409 6	1.4/1.4	13.01/2.84	Na/K	3 955/7 780
14	D-C₁₇H₂₈O₁₃+O	C₃₀H₄₈O₅	527.313 9/489.358 7	1/2.7	7.99/12.54	K/H	119 749/11 581
15	D-C₁₇H₂₈O₁₃-CH₂	C₂₉H₄₆O₄	459.348 1	2.6	12.62	H	9 994/0
16	D-C₁₇H₂₈O₁₃+H₂O	C₃₀H₅₀O₅	491.373 6/491.374 9	0.9/3.6	13.73/13.69	H/H	8 455/7 244
17	D-C₆H₁₀O₆-COO	C₄₀H₆₆O₉	691.478 4/713.461 6	0.6/2.3	13.66/13.38	H/Na	14 856/8 616
18	D-C₆H₁₀O₄-C₅H₈O₄	C₃₆H₅₈O₉	673.371 4/673.371 6	0.3/0.5	12.95/7.37	K/K	5 035/7 621
19	D-C₆H₁₀O₄-C₆H₁₀O₄	C₃₅H₅₆O₉	621.400 1/643.382 7	0.6/1.6	5.18/7.33	H/Na	5 230/26 669
20	D-C₅H₈O₄	C₄₂H₆₈O₁₃	781.474 7/819.431 4	1.8/2.7	6.82/7.1	H/K	6 542/10 044
21	D-C₆H₁₀O₄	C₄₁H₆₆O₁₃	805.417 4	4.8	7.26	K	0/6 202
22	D-O	C₄₇H₇₆O₁₆	897.521	0.5	11	H	0/5 795
23	D-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₃	465.334 3	0.9	7.27	Na	0/19 233
24	D-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₇	625.409 5	3.2	13.48	Na	0/7 175
25	D-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₆	573.417 4	4.2	13.66	H	0/22 432
26	B₇-C₆H₁₀O₅	C₄₁H₆₆O₁₁	757.450 1/773.424 4	0.4/1	9.8/7.26	Na/K	8 082/9 606
27	B₇+O	C₄₇H₇₆O₁₇	935.500 3/913.517	3/1.7	6.28/8.76	Na/H	7 701/7 087
28	B₇-O	C₄₇H₇₆O₁₅	881.525 8/919.482 6	0.1/1.1	12.75/7.04	H, Na/K	8 191/8 136
29	B₇-H₂	C₄₇H₇₄O₁₆	917.487 3/917.488 7	0.5/2	11.29/12.82	Na/Na	10 177/11 273
30	B₇+H₂	C₄₇H₇₈O₁₆	937.494 4	2.4	8.48	K	6 836/0
31	B₇-COO	C₄₆H₇₆O₁₄	853.530 9	0.1	10.11	H	4 660/0
32	B₇-CH₂	C₄₆H₇₄O₁₆	883.507 5/905.490 9	2.8/4.4	5.67/6.25	H/Na	14 903/6 939
33	B₇-O-COO	C₄₆H₇₆O₁₃	859.518 2/859.518 6	0.5/0.9	12.06/11.07	Na/Na	29 821/21 702
34	B₇-O-H₂	C₄₇H₇₄O₁₅	879.512 8/901.492 1	3.2/0.2	9.67/13.94	H, Na/Na	14 434/14 080
35	B₇-O-O	C₄₇H₇₆O₁₄	903.487/903.487 4	0.4/0.8	12.52/11.87	K/K	5 036/9 603
36	B₇-O-CH₂	C₄₆H₇₄O₁₅	905.469 5/889.492 3	4/0.3	12.53/7.61	K/Na	4 609/10 860
37	B₇-C₁₇H₂₈O₁₄	C₃₀H₄₈O₂	479.328 6/479.328 9	0/0.7	10.52/11.66	K/K	79 947/63 283
38	B₇-C₁₇H₂₈O₁₄-COO	C₂₉H₄₈	397.384 1	2.9	6.67	H	13 295/0
39	B₇-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₅	595.376 4/595.376 1	0.7/0.3	9.85/9.87	K/K	45 670/17 705
40	B₇-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₆	625.388 1	2.6	8.23	K	6 273/0
41	B₇-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₂	439.357 2/439.357 2	0.4/0.4	8.11/8.09	H/H	8 547/5 433
42	B₇-O-C₅H₈O₄	C₄₂H₆₈O₁₁	787.439 4/749.485 1	0.1/2.3	11.73/10.16	K/H	4 655/4 557
43	B₇-C₆H₁₀O₆	C₄₁H₆₆O₁₀	741.455 9/757.430 2	1.5/1.9	8.31/10.02	Na/K	4 671/4 924
44	B₇-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₀	755.413 4/755.416 1	0.5/4.1	7.43/7.67	K/K	8 849/7 001
45	B₇-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₀	727.439 2/727.439 3	0/0.1	7.97/7.98	Na/Na	5 718/6 528
46	B₇-C₆H₁₀O₆-COO	C₄₀H₆₆O₈	713.439/697.465 5	0/0.7	9.77/12.49	K/Na	24 870/48 005
47	B₇-C₆H₁₀O₆-O	C₄₁H₆₆O₉	725.461 3/703.478 2	2/0.3	10.07/11.11	Na/H, K	4 199/25 664
48	B₇	C₄₇H₇₆O₁₆	935.477 5	1	6.26	K	0/7 081
49	B₇-C₆H₁₀O₄	C₄₁H₆₆O₁₂	751.462 8	0.2	8.81	H	0/5 955
50	B₇-C₆H₁₀O₅-C₅H₈O₄	C₃₆H₅₈O₇	603.426 2	1.1	11.34	H	0/37 550
51	B₇-C₆H₁₀O₅-COO	C₄₀H₆₆O₉	691.478 5	0.7	12.83	H	0/106 854
52	B₇-C₅H₈O₄	C₄₂H₆₈O₁₂	787.460 7	0.6	10.65	Na	0/7 220
53	BD+H₂O	C₄₁H₆₈O₁₃	769.475/769.473 9	2.2/0.7	13/7.55	H/H	23 129/20 010
54	BD-CH₂	C₄₀H₆₄O₁₂	737.447 8/759.429 3	1.1/0.5	13.94/7.44	H/Na	18 030/38 006
55	BD-COO	C₄₀H₆₆O₁₀	707.473	0.2	13.95	H	60 807/0
56	BD-H₂	C₄₁H₆₄O₁₂	771.430 3/771.430 6	1.8/2.1	7.46/7.46	Na/Na	42 644/52 165
57	BD-O	C₄₁H₆₆O₁₁	773.427 2	4.5	7.27	K	13 721/0
58	BD+O	C₄₁H₆₆O₁₃	805.416 7/805.413 7	4/0.3	6.82/7.01	K/K	4 911/13 094
59	BD+H₂	C₄₁H₆₈O₁₂	775.460 4/753.479 1	0.1/1	11.3/11.5	Na/H	7 640/4 589
60	BD-C₅H₈O₄	C₃₆H₅₈O₈	619.420 8/657.378 4	0.6/3.1	9.12/11.38	H/K	3 774/6 753
61	BD-C₆H₁₀O₅	C₃₅H₅₆O₇	589.411 8/627.367 2	3.2/2.4	5.86/8.2	H/K	4 726/4 322
62	BD-C₆H₁₀O₄+O	C₃₅H₅₆O₉	643.382 2/643.384	0.9/3.7	5.88/6.12	Na/Na	4 498/8 012
63	BD-C₆H₁₀O₄-CH₂	C₃₄H₅₄O₈	613.372 1/613.371 3	1.6/0.3	5.19/5.19	Na/Na	30 767/4 713
64	BD-C₆H₁₀O₄-COO	C₃₄H₅₆O₆	599.371 1/599.371 1	0.4/0.3	10.34/13.93	K/K	6 800/7 022
65	BD-C₆H₁₀O₄+H₂O	C₃₅H₅₈O₉	645.399/623.415 5	2.6/0.1	8.49/9.3	Na/H	4 009/23 320
66	BD-C₆H₁₀O₄-H₂	C₃₅H₅₄O₈	603.390 5/603.389 1	2.3/0.1	13.93/6.11	H/H	14 460/6 641
67	BD-C₆H₁₀O₄+H₂	C₃₅H₅₈O₈	645.377 4/629.403 5	1.6/1.7	13.38/12.67	K/Na	5 350/6 026
68	BD-C₁₁H₁₈O₈+O	C₃₀H₄₈O₅	527.313 9/527.314 2	1/1.7	7.99/8.01	K/K	119 749/114 250
69	BD-C₁₁H₁₈O₈-H₂	C₃₀H₄₆O₄	509.303/493.330 1	0.5/2.7	2.23/4.35	K/Na	4 749/11 811
70	BD-C₁₁H₁₈O₈+H₂	C₃₀H₅₀O₄	513.334 7	1.2	5.68	K	14 884/0
71	BD-C₁₁H₁₈O₈+H₂O	C₃₀H₅₀O₅	491.373 2/513.355 7	0.1/1.2	13.91/8.82	H/Na, K	19 016/40 451
72	BD-C₆H₁₀O₅-H₂	C₃₅H₅₄O₇	625.350 3/625.350 6	0.5/0.9	6.8/12.45	K/K	7 052/11 814
73	BD-O-C₅H₈O₄	C₃₆H₅₈O₇	603.426 7/641.381 7	1.9/0.5	12.05/6.67	H/K	5 738/48 593
74	BD-C₁₁H₁₈O₉-H₂	C₃₀H₄₆O₃	493.308 8/477.334 6	2.1/1.5	12.31/10.59	K/Na	6 236/13 333
75	BD-C₁₁H₁₈O₉+H₂O	C₃₀H₅₀O₄	513.334 3/513.334 6	0.3/0.9	5.68/12.52	K/K	14 766/15 947
76	BD-C₁₁H₁₈O₉-COO	C₂₉H₄₈O	435.359 8/435.360 5	0/1.6	12.72/12.72	Na/Na	22 698/20 982
77	BD-O-CH₂	C₄₀H₆₄O₁₁	743.436 5/759.409 5	3.3/1.9	8.84/8.81	Na/K	4 235/3 902
78	BD-C₆H₁₀O₅-CH₂	C₃₄H₅₄O₇	613.350 5/613.352 5	0.7/3.9	6.3/6.28	K/K	19 740/26 364
79	BD-C₆H₁₀O₅-COO	C₃₄H₅₆O₅	583.376 1/545.420 3	0.2/0.4	12.08/7.91	K/H	10 939/15 530
80	BD-O-COO	C₄₀H₆₆O₉	691.478/691.478 7	0/1	11.81/6.47	H/H	47 763/23 912
81	BD-O-H₂	C₄₁H₆₄O₁₁	771.409 2/755.435 8	1.6/2.3	6.82/11.35	K/Na	10 197/7 052
82	BD-C₆H₁₀O₄-C₆H₁₀O₄	C₂₉H₄₆O₄	459.347 3/459.347 6	0.9/1.5	8.44/7.85	H/H	8 885/35 279
83	BD-C₆H₁₀O₅-C₆H₁₀O₅	C₂₉H₄₆O₂	465.313 3/427.358 5	0.7/3.5	10.31/11.46	K/H	4 613/13 946
84	BD-C₆H₁₀O₄	C₃₅H₅₆O₈	643.360 7	0	13.96	K	0/5 699
85	BD-O-C₆H₁₀O₅	C₃₅H₅₆O₆	573.415 6	1	13.65	H	0/26 037
86	BD-C₁₁H₁₈O₈-COO	C₂₉H₄₈O₂	451.356 3	3.5	10.25	Na	0/9 137
87	BD-C₁₁H₁₈O₉	C₃₀H₄₈O₃	495.324 8	2.6	13.53	K	0/10 075
88	BD-C₆H₁₀O₄-C₆H₁₀O₅	C₂₉H₄₆O₃	481.309 3	2.9	13.72	K	0/7 269

No.

Component

Formula

Observed m/z
Control/model

Mass error/10^-6
Control/model

Observed RT/min
Control/model

Adducts
Control/model

Response
Control/model

D-C₆H₁₀O₅

C₄₁H₆₆O₁₂

751.465 1/789.419 8

3.1/1.6

4.97/6.29

H/K

5 127/5 600

D-C₁₇H₂₈O₁₃

C₃₀H₄₈O₄

495.345 8

2.6

12.55

27 845/0

D+O

C₄₇H₇₆O₁₈

967.466 4/929.510 5

0.1/0.1

7.06/9.47

K/H

7 546/6 077

D-H₂

C₄₇H₇₄O₁₇

949.458 5/949.456 7

2.9/1

8.15/7.34

K/K

8 151/4 901

D-CH₂

C₄₆H₇₄O₁₇

899.500 6/921.482 9

0.8/1.2

8.47/12.96

H/Na

19 818/12 786

D-COO

C₄₆H₇₆O₁₅

891.510 3/869.526 4

3/0.8

5.67/8.59

Na/H

7 709/5 978

D+H₂O

C₄₇H₇₈O₁₈

931.526 9/953.508 7

0.8/0.6

11.36/7.02

H/Na

5 470/9 916

D-C₆H₁₀O₅-H₂

C₄₁H₆₄O₁₂

771.432 7

4.9

2.63

6 537/0

D-C₆H₁₀O₄+H₂O

C₄₁H₆₈O₁₄

823.424 5/785.469

0.5/1

6.8/9.57

K/H

17 274/3 950

D-C₆H₁₀O₄-COO

C₄₀H₆₆O₁₁

761.423 7

5.84

4 777/0

D-C₆H₁₀O₄-CH₂

C₄₀H₆₄O₁₃

753.442 6/791.398 1

0.8/0.3

7.97/7.35

H/K

8 115/12 102

D-C₆H₁₀O₄-H₂

C₄₁H₆₄O₁₃

765.443 5

2.1

9.38

4 603/0

D-C₆H₁₀O₄+O

C₄₁H₆₆O₁₄

805.435 6/821.409 6

1.4/1.4

13.01/2.84

Na/K

3 955/7 780

D-C₁₇H₂₈O₁₃+O

C₃₀H₄₈O₅

527.313 9/489.358 7

1/2.7

7.99/12.54

K/H

119 749/11 581

D-C₁₇H₂₈O₁₃-CH₂

C₂₉H₄₆O₄

459.348 1

2.6

12.62

9 994/0

D-C₁₇H₂₈O₁₃+H₂O

C₃₀H₅₀O₅

491.373 6/491.374 9

0.9/3.6

13.73/13.69

H/H

8 455/7 244

D-C₆H₁₀O₆-COO

C₄₀H₆₆O₉

691.478 4/713.461 6

0.6/2.3

13.66/13.38

H/Na

14 856/8 616

D-C₆H₁₀O₄-C₅H₈O₄

C₃₆H₅₈O₉

673.371 4/673.371 6

0.3/0.5

12.95/7.37

K/K

5 035/7 621

D-C₆H₁₀O₄-C₆H₁₀O₄

C₃₅H₅₆O₉

621.400 1/643.382 7

0.6/1.6

5.18/7.33

H/Na

5 230/26 669

D-C₅H₈O₄

C₄₂H₆₈O₁₃

781.474 7/819.431 4

1.8/2.7

6.82/7.1

H/K

6 542/10 044

D-C₆H₁₀O₄

C₄₁H₆₆O₁₃

805.417 4

4.8

7.26

0/6 202

D-O

C₄₇H₇₆O₁₆

897.521

0.5

0/5 795

D-C₁₇H₂₈O₁₄-CH₂

C₂₉H₄₆O₃

465.334 3

0.9

7.27

0/19 233

D-C₆H₁₀O₆-C₅H₈O₄

C₃₆H₅₈O₇

625.409 5

3.2

13.48

0/7 175

D-C₆H₁₀O₆-C₆H₁₀O₅

C₃₅H₅₆O₆

573.417 4

4.2

13.66

0/22 432

B₇-C₆H₁₀O₅

C₄₁H₆₆O₁₁

757.450 1/773.424 4

0.4/1

9.8/7.26

Na/K

8 082/9 606

B₇+O

C₄₇H₇₆O₁₇

935.500 3/913.517

3/1.7

6.28/8.76

Na/H

7 701/7 087

B₇-O

C₄₇H₇₆O₁₅

881.525 8/919.482 6

0.1/1.1

12.75/7.04

H, Na/K

8 191/8 136

B₇-H₂

C₄₇H₇₄O₁₆

917.487 3/917.488 7

0.5/2

11.29/12.82

Na/Na

10 177/11 273

B₇+H₂

C₄₇H₇₈O₁₆

937.494 4

2.4

8.48

6 836/0

B₇-COO

C₄₆H₇₆O₁₄

853.530 9

0.1

10.11

4 660/0

B₇-CH₂

C₄₆H₇₄O₁₆

883.507 5/905.490 9

2.8/4.4

5.67/6.25

H/Na

14 903/6 939

B₇-O-COO

C₄₆H₇₆O₁₃

859.518 2/859.518 6

0.5/0.9

12.06/11.07

Na/Na

29 821/21 702

B₇-O-H₂

C₄₇H₇₄O₁₅

879.512 8/901.492 1

3.2/0.2

9.67/13.94

H, Na/Na

14 434/14 080

B₇-O-O

C₄₇H₇₆O₁₄

903.487/903.487 4

0.4/0.8

12.52/11.87

K/K

5 036/9 603

B₇-O-CH₂

C₄₆H₇₄O₁₅

905.469 5/889.492 3

4/0.3

12.53/7.61

K/Na

4 609/10 860

B₇-C₁₇H₂₈O₁₄

C₃₀H₄₈O₂

479.328 6/479.328 9

0/0.7

10.52/11.66

K/K

79 947/63 283

B₇-C₁₇H₂₈O₁₄-COO

C₂₉H₄₈

397.384 1

2.9

6.67

13 295/0

B₇-C₆H₁₀O₆-C₆H₁₀O₅

C₃₅H₅₆O₅

595.376 4/595.376 1

0.7/0.3

9.85/9.87

K/K

45 670/17 705

B₇-C₆H₁₀O₆-C₅H₈O₄

C₃₆H₅₈O₆

625.388 1

2.6

8.23

6 273/0

B₇-C₁₇H₂₈O₁₄-H₂

C₃₀H₄₆O₂

439.357 2/439.357 2

0.4/0.4

8.11/8.09

H/H

8 547/5 433

B₇-O-C₅H₈O₄

C₄₂H₆₈O₁₁

787.439 4/749.485 1

0.1/2.3

11.73/10.16

K/H

4 655/4 557

B₇-C₆H₁₀O₆

C₄₁H₆₆O₁₀

741.455 9/757.430 2

1.5/1.9

8.31/10.02

Na/K

4 671/4 924

B₇-C₆H₁₀O₆-H₂

C₄₁H₆₄O₁₀

755.413 4/755.416 1

0.5/4.1

7.43/7.67

K/K

8 849/7 001

B₇-C₆H₁₀O₆-CH₂

C₄₀H₆₄O₁₀

727.439 2/727.439 3

0/0.1

7.97/7.98

Na/Na

5 718/6 528

B₇-C₆H₁₀O₆-COO

C₄₀H₆₆O₈

713.439/697.465 5

0/0.7

9.77/12.49

K/Na

24 870/48 005

B₇-C₆H₁₀O₆-O

C₄₁H₆₆O₉

725.461 3/703.478 2

2/0.3

10.07/11.11

Na/H, K

4 199/25 664

B₇

C₄₇H₇₆O₁₆

935.477 5

6.26

0/7 081

B₇-C₆H₁₀O₄

C₄₁H₆₆O₁₂

751.462 8

0.2

8.81

0/5 955

B₇-C₆H₁₀O₅-C₅H₈O₄

C₃₆H₅₈O₇

603.426 2

1.1

11.34

0/37 550

B₇-C₆H₁₀O₅-COO

C₄₀H₆₆O₉

691.478 5

0.7

12.83

0/106 854

B₇-C₅H₈O₄

C₄₂H₆₈O₁₂

787.460 7

0.6

10.65

0/7 220

BD+H₂O

C₄₁H₆₈O₁₃

769.475/769.473 9

2.2/0.7

13/7.55

H/H

23 129/20 010

BD-CH₂

C₄₀H₆₄O₁₂

737.447 8/759.429 3

1.1/0.5

13.94/7.44

H/Na

18 030/38 006

BD-COO

C₄₀H₆₆O₁₀

707.473

0.2

13.95

60 807/0

BD-H₂

C₄₁H₆₄O₁₂

771.430 3/771.430 6

1.8/2.1

7.46/7.46

Na/Na

42 644/52 165

BD-O

C₄₁H₆₆O₁₁

773.427 2

4.5

7.27

13 721/0

BD+O

C₄₁H₆₆O₁₃

805.416 7/805.413 7

4/0.3

6.82/7.01

K/K

4 911/13 094

BD+H₂

C₄₁H₆₈O₁₂

775.460 4/753.479 1

0.1/1

11.3/11.5

Na/H

7 640/4 589

BD-C₅H₈O₄

C₃₆H₅₈O₈

619.420 8/657.378 4

0.6/3.1

9.12/11.38

H/K

3 774/6 753

BD-C₆H₁₀O₅

C₃₅H₅₆O₇

589.411 8/627.367 2

3.2/2.4

5.86/8.2

H/K

4 726/4 322

BD-C₆H₁₀O₄+O

C₃₅H₅₆O₉

643.382 2/643.384

0.9/3.7

5.88/6.12

Na/Na

4 498/8 012

BD-C₆H₁₀O₄-CH₂

C₃₄H₅₄O₈

613.372 1/613.371 3

1.6/0.3

5.19/5.19

Na/Na

30 767/4 713

BD-C₆H₁₀O₄-COO

C₃₄H₅₆O₆

599.371 1/599.371 1

0.4/0.3

10.34/13.93

K/K

6 800/7 022

BD-C₆H₁₀O₄+H₂O

C₃₅H₅₈O₉

645.399/623.415 5

2.6/0.1

8.49/9.3

Na/H

4 009/23 320

BD-C₆H₁₀O₄-H₂

C₃₅H₅₄O₈

603.390 5/603.389 1

2.3/0.1

13.93/6.11

H/H

14 460/6 641

BD-C₆H₁₀O₄+H₂

C₃₅H₅₈O₈

645.377 4/629.403 5

1.6/1.7

13.38/12.67

K/Na

5 350/6 026

BD-C₁₁H₁₈O₈+O

C₃₀H₄₈O₅

527.313 9/527.314 2

1/1.7

7.99/8.01

K/K

119 749/114 250

BD-C₁₁H₁₈O₈-H₂

C₃₀H₄₆O₄

509.303/493.330 1

0.5/2.7

2.23/4.35

K/Na

4 749/11 811

BD-C₁₁H₁₈O₈+H₂

C₃₀H₅₀O₄

513.334 7

1.2

5.68

14 884/0

BD-C₁₁H₁₈O₈+H₂O

C₃₀H₅₀O₅

491.373 2/513.355 7

0.1/1.2

13.91/8.82

H/Na, K

19 016/40 451

BD-C₆H₁₀O₅-H₂

C₃₅H₅₄O₇

625.350 3/625.350 6

0.5/0.9

6.8/12.45

K/K

7 052/11 814

BD-O-C₅H₈O₄

C₃₆H₅₈O₇

603.426 7/641.381 7

1.9/0.5

12.05/6.67

H/K

5 738/48 593

BD-C₁₁H₁₈O₉-H₂

C₃₀H₄₆O₃

493.308 8/477.334 6

2.1/1.5

12.31/10.59

K/Na

6 236/13 333

BD-C₁₁H₁₈O₉+H₂O

C₃₀H₅₀O₄

513.334 3/513.334 6

0.3/0.9

5.68/12.52

K/K

14 766/15 947

BD-C₁₁H₁₈O₉-COO

C₂₉H₄₈O

435.359 8/435.360 5

0/1.6

12.72/12.72

Na/Na

22 698/20 982

BD-O-CH₂

C₄₀H₆₄O₁₁

743.436 5/759.409 5

3.3/1.9

8.84/8.81

Na/K

4 235/3 902

BD-C₆H₁₀O₅-CH₂

C₃₄H₅₄O₇

613.350 5/613.352 5

0.7/3.9

6.3/6.28

K/K

19 740/26 364

BD-C₆H₁₀O₅-COO

C₃₄H₅₆O₅

583.376 1/545.420 3

0.2/0.4

12.08/7.91

K/H

10 939/15 530

BD-O-COO

C₄₀H₆₆O₉

691.478/691.478 7

0/1

11.81/6.47

H/H

47 763/23 912

BD-O-H₂

C₄₁H₆₄O₁₁

771.409 2/755.435 8

1.6/2.3

6.82/11.35

K/Na

10 197/7 052

BD-C₆H₁₀O₄-C₆H₁₀O₄

C₂₉H₄₆O₄

459.347 3/459.347 6

0.9/1.5

8.44/7.85

H/H

8 885/35 279

BD-C₆H₁₀O₅-C₆H₁₀O₅

C₂₉H₄₆O₂

465.313 3/427.358 5

0.7/3.5

10.31/11.46

K/H

4 613/13 946

BD-C₆H₁₀O₄

C₃₅H₅₆O₈

643.360 7

13.96

0/5 699

BD-O-C₆H₁₀O₅

C₃₅H₅₆O₆

573.415 6

13.65

0/26 037

BD-C₁₁H₁₈O₈-COO

C₂₉H₄₈O₂

451.356 3

3.5

10.25

0/9 137

BD-C₁₁H₁₈O₉

C₃₀H₄₈O₃

495.324 8

2.6

13.53

0/10 075

BD-C₆H₁₀O₄-C₆H₁₀O₅

C₂₉H₄₆O₃

481.309 3

2.9

13.72

0/7 269

No.	Component	Formula	Observed m/z Control/model	Mass error/10^-6 Control/model	Observed RT/min Control/model	Adducts Control/model	Response Control/model
1	D-C₆H₁₀O₅	C₄₁H₆₆O₁₂	789.420 9/789.419 1	2.9/0.7	3.25/2.88	K/K	108 855/60 695
2	D-C₆H₁₀O₄	C₄₁H₆₆O₁₃	805.415 3/805.414 4	2.2/1.1	2.24/2.84	K/K	20 094/18 387
3	D+O	C₄₇H₇₆O₁₈	929.510 5/951.492 9	0.1/0.6	8.75/5.89	H/Na	20 419/13 748
4	D-O	C₄₇H₇₆O₁₆	919.503 4/919.504 3	1/1.9	4.14/4.1	Na/Na	31 452/56 391
5	D-CH₂	C₄₆H₇₄O₁₇	921.483 5/899.5	1.9/0.1	2.89/4.5	Na/H	46 687/53 159
6	D-H₂	C₄₇H₇₄O₁₇	911.501 3/911.501 5	1.6/1.8	4.19/4.5	H/H	69 496/78 980
7	D+H₂	C₄₇H₇₈O₁₇	953.489/937.514 5	2/1.5	3.34/4.8	K/Na	71 476/8 257
8	D-COO	C₄₆H₇₆O₁₅	907.482 6/891.508 3	1.1/0.8	3.43/5.73	K/Na	83 532/10 603
9	D+H₂O	C₄₇H₇₈O₁₈	953.508 8/931.526 4	0.8/0.3	3.7/4.4	Na/H	40 623/90 484
10	D-C₅H₈O₄	C₄₂H₆₈O₁₃	781.474 7/819.430 5	1.8/1.6	5.88/3.04	H/K	14 481/88 269
11	D-C₆H₁₀O₄+H₂O	C₄₁H₆₈O₁₄	807.450 8/807.451 1	0.8/1.2	4.77/5.08	Na/Na	24 193/16 626
12	D-C₆H₁₀O₄+O	C₄₁H₆₆O₁₄	805.437 4/805.436 6	3.7/2.7	3.08/4.13	Na/Na	93 835/22 083
13	D-C₆H₁₀O₄-CH₂	C₄₀H₆₄O₁₃	775.424 5/775.424 4	0.7/0.7	4.2/4.47	Na/Na	26 534/6 569
14	D-C₆H₁₀O₄-C₅H₈O₄	C₃₆H₅₈O₉	673.371 3/635.415 6	0.1/0.4	3.47/11.77	K/H	20 694/15 191
15	D-O-C₅H₈O₄	C₄₂H₆₈O₁₂	803.434 6	0.5	3.19	K	117 191/0
16	D-C₆H₁₀O₅+H₂	C₄₁H₆₈O₁₂	791.435 9/753.480 2	2.1/2.4	4.91/8.63	K/H	99 027/16 041
17	D-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₁	771.408 6/733.453 4	0.8/1.8	2.62/8	K/H	84 814/15 340
18	D-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₁	759.411 6/759.409 1	4.7/1.4	3.33/3.13	K/K	48 269/51 502
19	D-C₆H₁₀O₄-COO	C₄₀H₆₆O₁₁	723.468 3/745.450 8	0.7/1.3	9.02/6.18	H/Na	12 140/10 065
20	D-C₁₇H₂₈O₁₃+O	C₃₀H₄₈O₅	489.357 5/489.359	0/3.1	12.2/13.2	H/H	14 705/19 746
21	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	787.424 1/765.442 5	0.3/0.7	2.22/5.75	Na/H	50 214/8 164
22	D-C₆H₁₀O₄-C₆H₁₀O₄	C₃₅H₅₆O₉	643.382 4/621.400 2	1.2/0.7	12.99/12.04	Na/H	6 709/30 223
23	D-C₁₇H₂₈O₁₄	C₃₀H₄₈O₃	479.35/495.324 7	0.9/2.4	13.21/13.63	Na/K	14 363/24 162
24	D-C₁₇H₂₈O₁₃-H₂	C₃₀H₄₆O₄	509.304 1/509.302 7	2.8/0	7.45/5.29	K/K	13 725/24 066
25	D-C₆H₁₀O₄-H₂	C₄₁H₆₄O₁₃	765.443 2/765.442 5	1.7/0.7	4.41/5.75	H/H	27 572/8 164
26	D-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₃	481.308 6/481.308 5	1.5/1.2	8.61/8.6	K/K	255 231/346 737
27	D-C₁₇H₂₈O₁₃-COO	C₂₉H₄₈O₂	467.329/451.355 7	0.7/2.2	13.82/9.3	K/Na	77 424/15 414
28	D-O-COO	C₄₆H₇₆O₁₄	891.49	3.7	5.28	K	0/14 816
29	D-C₁₇H₂₈O₁₄+H₂O	C₃₀H₅₀O₄	513.335 7	3.1	13.6	K	0/11 923
30	D-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₃	493.31	4.5	8.47	K	0/33 683
31	D-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₇	603.426 5	1.7	13.61	H	0/40 288
32	D-C₁₇H₂₈O₁₃+H₂	C₃₀H₅₀O₄	513.336 6	4.8	9.51	K	0/40 680
33	D-C₆H₁₀O₆+H₂	C₄₁H₆₈O₁₁	737.483 6	0.1	9.01	H	0/61 016
34	D-C₁₇H₂₈O₁₃+H₂O	C₃₀H₅₀O₅	491.373 6	1	12.67	H	0/22 717
35	B₇+O	C₄₇H₇₆O₁₇	935.497 5/935.497 9	0/0.5	3.59/3.87	Na/Na	47 290/35 429
36	B₇-O	C₄₇H₇₆O₁₅	881.525 9/903.507 9	0.2/0.3	12.27/5.61	H/Na	26 154/35 546
37	B₇+H₂	C₄₇H₇₈O₁₆	937.494 5	2.5	3	K	87 115/0
38	B₇-O-H₂	C₄₇H₇₄O₁₅	901.492 8/901.493 5	1/1.7	4.12/4.16	Na/Na	25 466/26 944
39	B₇-H₂	C₄₇H₇₄O₁₆	917.486 9/917.487 1	0/0.2	2.28/3.51	Na/Na	30 488/40 373
40	B₇-CH₂	C₄₆H₇₄O₁₆	905.489 3/905.487	2.6/0.1	4.26/3.78	Na/Na	30 161/32 281
41	B₇-O-O	C₄₇H₇₆O₁₄	903.487 6/903.487 3	1/0.7	4.39/4.16	K/K	36 566/66 013
42	B₇-O-CH₂	C₄₆H₇₄O₁₅	889.492 7/889.492 7	0.8/0.8	4.74/3.74	Na/Na	23 904/18 060
43	B₇-O-COO	C₄₆H₇₆O₁₃	875.494 1/875.492 7	2.7/1.1	7.94/6.21	K/K	12 869/14 388
44	B₇-O-H₂	C₄₇H₇₄O₁₅	901.492 6/901.493 5	0.7/1.7	3.41/4.16	Na/Na	44 174/26 944
45	B₇-C₅H₈O₄	C₄₂H₆₈O₁₂	787.462 7/803.434 8	3.1/0.7	7.06/4.56	Na/K	129 860/12 834
46	B₇-C₆H₁₀O₄	C₄₁H₆₆O₁₂	789.419 5/751.464	1.2/1.7	2.29/6.43	K/H, Na	48 339/12 218
47	B₇-C₆H₁₀O₅	C₄₁H₆₆O₁₁	773.423 9/735.470 9	0.3/4.3	4.38/6.34	K/H	20 400/11 425
48	B₇-C₆H₁₀O₆	C₄₁H₆₆O₁₀	757.43/741.454 8	1.7/0	5.24/9.32	K/Na	11 166/10 315
49	B₇-C₆H₁₀O₅-CH₂	C₄₀H₆₄O₁₁	759.41/759.409 5	2.6/2	2.65/3.54	K/K	149 690/53 458
50	B₇-C₆H₁₀O₆-O	C₄₁H₆₆O₉	741.434 6/703.478 5	1/0.7	12.78/13.18	K/H	10 227/35 034
51	B₇-C₆H₁₀O₆-H₂	C₄₁H₆₄O₁₀	717.458 7/755.413 3	2.1/0.3	12.55/4.59	H/K	85 853/24 495
52	B₇-C₆H₁₀O₆-CH₂	C₄₀H₆₄O₁₀	743.413 2/727.439 7	0.1/0.7	4.09/6.3	K/Na, K	29 844/8 825
53	B₇-C₆H₁₀O₆-COO	C₄₀H₆₆O₈	697.465 4/713.440 3	0.5/1.9	11.62/7.3	Na/K	11 276/21 973
54	B₇-C₁₇H₂₈O₁₃-CH₂	C₂₉H₄₆O₃	481.309 2	2.7	8.62	K	211 998/0
55	B₇-C₁₇H₂₈O₁₃-H₂	C₃₀H₄₆O₃	493.308 5	1.5	10.07	K	40 743/0
56	B₇-C₆H₁₀O₆-C₅H₈O₄	C₃₆H₅₈O₆	625.389 1/625.388 8	4.2/3.7	8.54/10.41	K/K	9 580/5 188
57	B₇-C₁₇H₂₈O₁₄-O	C₃₀H₄₈O	463.335 9	4.8	12.82	K	19 180/0
58	B₇-C₁₇H₂₈O₁₄-COO	C₂₉H₄₈	435.339 5/435.339 2	1.7/1	13.34/13.92	K/K	11 944/56 962
59	B₇-O-C₅H₈O₄	C₄₂H₆₈O₁₁	771.466 8/787.439 9	1.8/0.8	11.92/6.19	Na/K	16 627/8 097
60	B₇-C₁₇H₂₈O₁₄-H₂	C₃₀H₄₆O₂	439.357 2/477.313 8	0.5/2	8.09/13.85	H/K	23 403/12 761
61	B₇+H₂O	C₄₇H₇₈O₁₇	953.488 9	1.9	3.33	K	0/29 658
62	B₇-COO	C₄₆H₇₆O₁₄	853.531 7	1	5.17	H	0/43 530
63	B₇-C₆H₁₀O₆-C₆H₁₀O₅	C₃₅H₅₆O₅	595.377 2	2.1	7.57	K	0/7 876
64	B₇-C₁₇H₂₈O₁₄	C₃₀H₄₈O₂	479.328 9	0.6	11.25	K	0/12 040
65	B₇-C₆H₁₀O₅-COO	C₄₀H₆₆O₉	691.481 2	4.6	9.95	H	0/12 941
66	B₇-C₁₇H₂₈O₁₄-CH₂	C₂₉H₄₆O₂	465.313 4	0.9	9.33	K	0/1 165 099
67	BD+H₂	C₄₁H₆₈O₁₂	791.434 8/775.461 2	0.6/1.1	4.2/1.35	K/Na	81 342/7 376
68	BD-H₂	C₄₁H₆₄O₁₂	771.431 5/787.403 6	3.2/0.9	3.45/6.18	Na/K	111 011/16 846
69	BD+O	C₄₁H₆₆O₁₃	789.441 3/789.44	2.3/0.5	5.12/3.82	Na/Na	15 250/31 032
70	BD-O	C₄₁H₆₆O₁₁	773.426 5/773.424	3.7/0.4	4.12/4.99	K/K	40 625/11 624
71	BD-CH₂	C₄₀H₆₄O₁₂	775.404/759.429 7	1.4/0.9	2.73/4.88	K/Na	67 749/8 444
72	BD+H₂O	C₄₁H₆₈O₁₃	807.430 5/807.431 8	1.6/3.2	3.07/3.82	K/K	77 518/21 700
73	BD-O-H₂	C₄₁H₆₄O₁₁	771.408 6/733.452 7	0.8/0.9	2.62/6.2	K/H	84 814/9 081
74	BD-COO	C₄₀H₆₆O₁₀	745.429 1/707.473 4	0.4/0.7	4.65/13.39	K/H	20 928/16 201
75	BD-O-CH₂	C₄₀H₆₄O₁₁	759.408 9/721.452 4	1.2/0.4	2.65/12.26	K/H	79 974/8 825
76	BD-C₅H₈O₄	C₃₆H₅₈O₈	641.402 5/619.420 7	0.1/0.3	4.95/6.19	Na/H	21 666/9 785
77	BD-C₆H₁₀O₄	C₃₅H₅₆O₈	627.387 8/627.386 8	1.6/0	6.47/6.46	Na, K/Na, K	35 471/39 765
78	BD-C₆H₁₀O₅	C₃₅H₅₆O₇	627.366 9/627.366 3	1.9/0.8	6.67/6.68	K/K	7 785/10 350
79	BD-O-COO	C₄₀H₆₆O₉	713.460 3/729.437	0.4/4.3	13.15/6.59	Na/K	12 999/5 856
80	BD-C₆H₁₀O₄+O	C₃₅H₅₆O₉	659.357 7/659.356 4	3.2/1.2	2.16/3.1	K/K	81 869/13 495
81	BD-C₆H₁₀O₄+H₂	C₃₅H₅₈O₈	607.423 1/607.421 6	4.3/1.8	10.95/11.66	H/H	31 657/20 317
82	BD-C₆H₁₀O₄-H₂	C₃₅H₅₄O₈	641.345 3/603.389 2	0.5/0.2	3.43/13.59	K/H	43 914/30 764
83	BD-C₆H₁₀O₄-CH₂	C₃₄H₅₄O₈	591.389 4	0.3	13.55	H	30 370/0
84	BD-C₆H₁₀O₅-H₂	C₃₅H₅₄O₇	625.350 5/625.350 1	0.7/0.1	3.95/6	K/K	40 402/27 042
85	BD-C₆H₁₀O₅-CH₂	C₃₄H₅₄O₇	613.352 8/613.350 5	4.3/0.6	4.79/12.46	K/K	24 221/6 624
86	BD-C₁₁H₁₈O₈+O	C₃₀H₄₈O₅	489.357 5/489.357 5	0/0.1	12.19/10.92	H/H	12 544/63 173
87	BD-C₁₁H₁₈O₈-COO	C₂₉H₄₈O₂	429.372 9/467.329 9	0.4/2.8	13.67/11.7	H/K	36 852/15 777
88	BD-C₁₁H₁₈O₈-C₅H₈O₄	C₂₅H₄₀	379.276 5/379.276 3	1/0.3	10.84/10.83	K/K	965 622/697 222
89	BD-O-C₆H₁₀O₅	C₃₅H₅₆O₆	595.397 3	0.7	11.83	Na	13 504/0
90	BD-C₁₁H₁₈O₉	C₃₀H₄₈O₃	495.323 6/495.323 5	0.3/0.1	13.83/13.83	K/K	23 305/19 103
91	BD-C₁₁H₁₈O₉-H₂	C₃₀H₄₆O₃	493.307 9/455.352 1	0.1/0.3	7.84/8.21	K/H	17 576/221 511
92	BD-C₆H₁₀O₄-C₆H₁₀O₅	C₂₉H₄₆O₃	481.308/481.307 9	0.4/0.2	13.84/13.18	K/K	22 848/47 263
93	BD-O-C₅H₈O₄	C₃₆H₅₈O₇	641.383 5/603.425 9	3.2/0.7	5.2/11.9	K/H	6 478/7 603
94	BD-C₁₁H₁₈O₈	C₃₀H₄₈O₄	511.319 1/511.319 9	1.3/2.9	9.59/8.54	K/K	11 087/28 943
95	BD-C₁₁H₁₈O₉+H₂O	C₃₀H₅₀O₄	513.335/513.334 4	1.7/0.6	6.68/7.44	K/K	30 430/37 103
96	BD-C₆H₁₀O₄-C₆H₁₀O₄	C₂₉H₄₆O₄	481.329 8/481.329 7	2/1.7	13.67/13.65	Na/Na, H	40 215/49 892
97	BD-C₁₁H₁₈O₈+H₂O	C₃₀H₅₀O₅	513.355 6/513.355 8	1/1.3	8.41/8.49	Na/Na	8 279/23 773
98	BD-C₁₁H₁₈O₈+H₂	C₃₀H₅₀O₄	513.334 2/513.334 1	0.2/0	12.91/12.97	K/K	23 291/10 070
99	BD-C₆H₁₀O₄+H₂O	C₃₅H₅₈O₉	645.398	1	8.2	Na	0/12 051
100	BD-C₆H₁₀O₅+H₂O	C₃₅H₅₈O₈	607.423 4	4.8	10.95	H	0/16 444
101	BD-C₆H₁₀O₄-COO	C₃₄H₅₆O₆	583.397 2	0.4	11.75	Na	0/10 612
102	BD-C₆H₁₀O₅-COO	C₃₄H₅₆O₅	567.402 2	0.3	7.28	Na	0/5 175
103	BD-C₁₁H₁₈O₈-H₂	C₃₀H₄₆O₄	509.303 9	2.2	6.91	K	0/8 208
104	BD-C₆H₁₀O₅-C₆H₁₀O₅	C₂₉H₄₆O₂	465.313 2	0.5	3.59	K	0/23 398
105	BD-C₁₁H₁₈O₉-COO	C₂₉H₄₈O	435.361 2	3.3	12.69	Na	0/17 548

No.

Component

Formula

Observed m/z
Control/model

Mass error/10^-6
Control/model

Observed RT/min
Control/model

Adducts
Control/model

Response
Control/model

D-C₆H₁₀O₅

C₄₁H₆₆O₁₂

789.420 9/789.419 1

2.9/0.7

3.25/2.88

K/K

108 855/60 695

D-C₆H₁₀O₄

C₄₁H₆₆O₁₃

805.415 3/805.414 4

2.2/1.1

2.24/2.84

K/K

20 094/18 387

D+O

C₄₇H₇₆O₁₈

929.510 5/951.492 9

0.1/0.6

8.75/5.89

H/Na

20 419/13 748

D-O

C₄₇H₇₆O₁₆

919.503 4/919.504 3

1/1.9

4.14/4.1

Na/Na

31 452/56 391

D-CH₂

C₄₆H₇₄O₁₇

921.483 5/899.5

1.9/0.1

2.89/4.5

Na/H

46 687/53 159

D-H₂

C₄₇H₇₄O₁₇

911.501 3/911.501 5

1.6/1.8

4.19/4.5

H/H

69 496/78 980

D+H₂

C₄₇H₇₈O₁₇

953.489/937.514 5

2/1.5

3.34/4.8

K/Na

71 476/8 257

D-COO

C₄₆H₇₆O₁₅

907.482 6/891.508 3

1.1/0.8

3.43/5.73

K/Na

83 532/10 603

D+H₂O

C₄₇H₇₈O₁₈

953.508 8/931.526 4

0.8/0.3

3.7/4.4

Na/H

40 623/90 484

D-C₅H₈O₄

C₄₂H₆₈O₁₃

781.474 7/819.430 5

1.8/1.6

5.88/3.04

H/K

14 481/88 269

D-C₆H₁₀O₄+H₂O

C₄₁H₆₈O₁₄

807.450 8/807.451 1

0.8/1.2

4.77/5.08

Na/Na

24 193/16 626

D-C₆H₁₀O₄+O

C₄₁H₆₆O₁₄

805.437 4/805.436 6

3.7/2.7

3.08/4.13

Na/Na

93 835/22 083

D-C₆H₁₀O₄-CH₂

C₄₀H₆₄O₁₃

775.424 5/775.424 4

0.7/0.7

4.2/4.47

Na/Na

26 534/6 569

D-C₆H₁₀O₄-C₅H₈O₄

C₃₆H₅₈O₉

673.371 3/635.415 6

0.1/0.4

3.47/11.77

K/H

20 694/15 191

D-O-C₅H₈O₄

C₄₂H₆₈O₁₂

803.434 6

0.5

3.19

117 191/0

D-C₆H₁₀O₅+H₂

C₄₁H₆₈O₁₂

791.435 9/753.480 2

2.1/2.4

4.91/8.63

K/H

99 027/16 041

D-C₆H₁₀O₆-H₂

C₄₁H₆₄O₁₁

771.408 6/733.453 4

0.8/1.8

2.62/8

K/H

84 814/15 340

D-C₆H₁₀O₆-CH₂

C₄₀H₆₄O₁₁

759.411 6/759.409 1

4.7/1.4

3.33/3.13

K/K

48 269/51 502

D-C₆H₁₀O₄-COO

C₄₀H₆₆O₁₁

723.468 3/745.450 8

0.7/1.3

9.02/6.18

H/Na

12 140/10 065

D-C₁₇H₂₈O₁₃+O

C₃₀H₄₈O₅

489.357 5/489.359

0/3.1

12.2/13.2

H/H

14 705/19 746

D-C₆H₁₀O₄-H₂

C₄₁H₆₄O₁₃

787.424 1/765.442 5

0.3/0.7

2.22/5.75

Na/H

50 214/8 164

D-C₆H₁₀O₄-C₆H₁₀O₄

C₃₅H₅₆O₉

643.382 4/621.400 2

1.2/0.7

12.99/12.04

Na/H

6 709/30 223

D-C₁₇H₂₈O₁₄

C₃₀H₄₈O₃

479.35/495.324 7

0.9/2.4

13.21/13.63

Na/K

14 363/24 162

D-C₁₇H₂₈O₁₃-H₂

C₃₀H₄₆O₄

509.304 1/509.302 7

2.8/0

7.45/5.29

K/K

13 725/24 066

D-C₆H₁₀O₄-H₂

C₄₁H₆₄O₁₃

765.443 2/765.442 5

1.7/0.7

4.41/5.75

H/H

27 572/8 164

D-C₁₇H₂₈O₁₄-CH₂

C₂₉H₄₆O₃

481.308 6/481.308 5

1.5/1.2

8.61/8.6

K/K

255 231/346 737

D-C₁₇H₂₈O₁₃-COO

C₂₉H₄₈O₂

467.329/451.355 7

0.7/2.2

13.82/9.3

K/Na

77 424/15 414

D-O-COO

C₄₆H₇₆O₁₄

891.49

3.7

5.28

0/14 816

D-C₁₇H₂₈O₁₄+H₂O

C₃₀H₅₀O₄

513.335 7

3.1

13.6

0/11 923

D-C₁₇H₂₈O₁₄-H₂

C₃₀H₄₆O₃

493.31

4.5

8.47

0/33 683

D-C₆H₁₀O₆-C₅H₈O₄

C₃₆H₅₈O₇

603.426 5

1.7

13.61

0/40 288

D-C₁₇H₂₈O₁₃+H₂

C₃₀H₅₀O₄

513.336 6

4.8

9.51

0/40 680

D-C₆H₁₀O₆+H₂

C₄₁H₆₈O₁₁

737.483 6

0.1

9.01

0/61 016

D-C₁₇H₂₈O₁₃+H₂O

C₃₀H₅₀O₅

491.373 6

12.67

0/22 717

B₇+O

C₄₇H₇₆O₁₇

935.497 5/935.497 9

0/0.5

3.59/3.87

Na/Na

47 290/35 429

B₇-O

C₄₇H₇₆O₁₅

881.525 9/903.507 9

0.2/0.3

12.27/5.61

H/Na

26 154/35 546

B₇+H₂

C₄₇H₇₈O₁₆

937.494 5

2.5

87 115/0

B₇-O-H₂

C₄₇H₇₄O₁₅

901.492 8/901.493 5

1/1.7

4.12/4.16

Na/Na

25 466/26 944

B₇-H₂

C₄₇H₇₄O₁₆

917.486 9/917.487 1

0/0.2

2.28/3.51

Na/Na

30 488/40 373

B₇-CH₂

C₄₆H₇₄O₁₆

905.489 3/905.487

2.6/0.1

4.26/3.78

Na/Na

30 161/32 281

B₇-O-O

C₄₇H₇₆O₁₄

903.487 6/903.487 3

1/0.7

4.39/4.16

K/K

36 566/66 013

B₇-O-CH₂

C₄₆H₇₄O₁₅

889.492 7/889.492 7

0.8/0.8

4.74/3.74

Na/Na

23 904/18 060

B₇-O-COO

C₄₆H₇₆O₁₃

875.494 1/875.492 7

2.7/1.1

7.94/6.21

K/K

12 869/14 388

B₇-O-H₂

C₄₇H₇₄O₁₅

901.492 6/901.493 5

0.7/1.7

3.41/4.16

Na/Na

44 174/26 944

B₇-C₅H₈O₄

C₄₂H₆₈O₁₂

787.462 7/803.434 8

3.1/0.7

7.06/4.56

Na/K

129 860/12 834

B₇-C₆H₁₀O₄

C₄₁H₆₆O₁₂

789.419 5/751.464

1.2/1.7

2.29/6.43

K/H, Na

48 339/12 218

B₇-C₆H₁₀O₅

C₄₁H₆₆O₁₁

773.423 9/735.470 9

0.3/4.3

4.38/6.34

K/H

20 400/11 425

B₇-C₆H₁₀O₆

C₄₁H₆₆O₁₀

757.43/741.454 8

1.7/0

5.24/9.32

K/Na

11 166/10 315

B₇-C₆H₁₀O₅-CH₂

C₄₀H₆₄O₁₁

759.41/759.409 5

2.6/2

2.65/3.54

K/K

149 690/53 458

B₇-C₆H₁₀O₆-O

C₄₁H₆₆O₉

741.434 6/703.478 5

1/0.7

12.78/13.18

K/H

10 227/35 034

B₇-C₆H₁₀O₆-H₂

C₄₁H₆₄O₁₀

717.458 7/755.413 3

2.1/0.3

12.55/4.59

H/K

85 853/24 495

B₇-C₆H₁₀O₆-CH₂

C₄₀H₆₄O₁₀

743.413 2/727.439 7

0.1/0.7

4.09/6.3

K/Na, K

29 844/8 825

B₇-C₆H₁₀O₆-COO

C₄₀H₆₆O₈

697.465 4/713.440 3

0.5/1.9

11.62/7.3

Na/K

11 276/21 973

B₇-C₁₇H₂₈O₁₃-CH₂

C₂₉H₄₆O₃

481.309 2

2.7

8.62

211 998/0

B₇-C₁₇H₂₈O₁₃-H₂

C₃₀H₄₆O₃

493.308 5

1.5

10.07

40 743/0

B₇-C₆H₁₀O₆-C₅H₈O₄

C₃₆H₅₈O₆

625.389 1/625.388 8

4.2/3.7

8.54/10.41

K/K

9 580/5 188

B₇-C₁₇H₂₈O₁₄-O

C₃₀H₄₈O

463.335 9

4.8

12.82

19 180/0

B₇-C₁₇H₂₈O₁₄-COO

C₂₉H₄₈

435.339 5/435.339 2

1.7/1

13.34/13.92

K/K

11 944/56 962

B₇-O-C₅H₈O₄

C₄₂H₆₈O₁₁

771.466 8/787.439 9

1.8/0.8

11.92/6.19

Na/K

16 627/8 097

B₇-C₁₇H₂₈O₁₄-H₂

C₃₀H₄₆O₂

439.357 2/477.313 8

0.5/2

8.09/13.85

H/K

23 403/12 761

B₇+H₂O

C₄₇H₇₈O₁₇

953.488 9

1.9

3.33

0/29 658

B₇-COO

C₄₆H₇₆O₁₄

853.531 7

5.17

0/43 530

B₇-C₆H₁₀O₆-C₆H₁₀O₅

C₃₅H₅₆O₅

595.377 2

2.1

7.57

0/7 876

B₇-C₁₇H₂₈O₁₄

C₃₀H₄₈O₂

479.328 9

0.6

11.25

0/12 040

B₇-C₆H₁₀O₅-COO

C₄₀H₆₆O₉

691.481 2

4.6

9.95

0/12 941

B₇-C₁₇H₂₈O₁₄-CH₂

C₂₉H₄₆O₂

465.313 4

0.9

9.33

0/1 165 099

BD+H₂

C₄₁H₆₈O₁₂

791.434 8/775.461 2

0.6/1.1

4.2/1.35

K/Na

81 342/7 376

BD-H₂

C₄₁H₆₄O₁₂

771.431 5/787.403 6

3.2/0.9

3.45/6.18

Na/K

111 011/16 846

BD+O

C₄₁H₆₆O₁₃

789.441 3/789.44

2.3/0.5

5.12/3.82

Na/Na

15 250/31 032

BD-O

C₄₁H₆₆O₁₁

773.426 5/773.424

3.7/0.4

4.12/4.99

K/K

40 625/11 624

BD-CH₂

C₄₀H₆₄O₁₂

775.404/759.429 7

1.4/0.9

2.73/4.88

K/Na

67 749/8 444

BD+H₂O

C₄₁H₆₈O₁₃

807.430 5/807.431 8

1.6/3.2

3.07/3.82

K/K

77 518/21 700

BD-O-H₂

C₄₁H₆₄O₁₁

771.408 6/733.452 7

0.8/0.9

2.62/6.2

K/H

84 814/9 081

BD-COO

C₄₀H₆₆O₁₀

745.429 1/707.473 4

0.4/0.7

4.65/13.39

K/H

20 928/16 201

BD-O-CH₂

C₄₀H₆₄O₁₁

759.408 9/721.452 4

1.2/0.4

2.65/12.26

K/H

79 974/8 825

BD-C₅H₈O₄

C₃₆H₅₈O₈

641.402 5/619.420 7

0.1/0.3

4.95/6.19

Na/H

21 666/9 785

BD-C₆H₁₀O₄

C₃₅H₅₆O₈

627.387 8/627.386 8

1.6/0

6.47/6.46

Na, K/Na, K

35 471/39 765

BD-C₆H₁₀O₅

C₃₅H₅₆O₇

627.366 9/627.366 3

1.9/0.8

6.67/6.68

K/K

7 785/10 350

BD-O-COO

C₄₀H₆₆O₉

713.460 3/729.437

0.4/4.3

13.15/6.59

Na/K

12 999/5 856

BD-C₆H₁₀O₄+O

C₃₅H₅₆O₉

659.357 7/659.356 4

3.2/1.2

2.16/3.1

K/K

81 869/13 495

BD-C₆H₁₀O₄+H₂

C₃₅H₅₈O₈

607.423 1/607.421 6

4.3/1.8

10.95/11.66

H/H

31 657/20 317

BD-C₆H₁₀O₄-H₂

C₃₅H₅₄O₈

641.345 3/603.389 2

0.5/0.2

3.43/13.59

K/H

43 914/30 764

BD-C₆H₁₀O₄-CH₂

C₃₄H₅₄O₈

591.389 4

0.3

13.55

30 370/0

BD-C₆H₁₀O₅-H₂

C₃₅H₅₄O₇

625.350 5/625.350 1

0.7/0.1

3.95/6

K/K

40 402/27 042

BD-C₆H₁₀O₅-CH₂

C₃₄H₅₄O₇

613.352 8/613.350 5

4.3/0.6

4.79/12.46

K/K

24 221/6 624

BD-C₁₁H₁₈O₈+O

C₃₀H₄₈O₅

489.357 5/489.357 5

0/0.1

12.19/10.92

H/H

12 544/63 173

BD-C₁₁H₁₈O₈-COO

C₂₉H₄₈O₂

429.372 9/467.329 9

0.4/2.8

13.67/11.7

H/K

36 852/15 777

BD-C₁₁H₁₈O₈-C₅H₈O₄

C₂₅H₄₀

379.276 5/379.276 3

1/0.3

10.84/10.83

K/K

965 622/697 222

BD-O-C₆H₁₀O₅

C₃₅H₅₆O₆

595.397 3

0.7

11.83

13 504/0

BD-C₁₁H₁₈O₉

C₃₀H₄₈O₃

495.323 6/495.323 5

0.3/0.1

13.83/13.83

K/K

23 305/19 103

BD-C₁₁H₁₈O₉-H₂

C₃₀H₄₆O₃

493.307 9/455.352 1

0.1/0.3

7.84/8.21

K/H

17 576/221 511

BD-C₆H₁₀O₄-C₆H₁₀O₅

C₂₉H₄₆O₃

481.308/481.307 9

0.4/0.2

13.84/13.18

K/K

22 848/47 263

BD-O-C₅H₈O₄

C₃₆H₅₈O₇

641.383 5/603.425 9

3.2/0.7

5.2/11.9

K/H

6 478/7 603

BD-C₁₁H₁₈O₈

C₃₀H₄₈O₄

511.319 1/511.319 9

1.3/2.9

9.59/8.54

K/K

11 087/28 943

BD-C₁₁H₁₈O₉+H₂O

C₃₀H₅₀O₄

513.335/513.334 4

1.7/0.6

6.68/7.44

K/K

30 430/37 103

BD-C₆H₁₀O₄-C₆H₁₀O₄

C₂₉H₄₆O₄

481.329 8/481.329 7

2/1.7

13.67/13.65

Na/Na, H

40 215/49 892

BD-C₁₁H₁₈O₈+H₂O

C₃₀H₅₀O₅

513.355 6/513.355 8

1/1.3

8.41/8.49

Na/Na

8 279/23 773

BD-C₁₁H₁₈O₈+H₂

C₃₀H₅₀O₄

513.334 2/513.334 1

0.2/0

12.91/12.97

K/K

23 291/10 070

BD-C₆H₁₀O₄+H₂O

C₃₅H₅₈O₉

645.398

8.2

0/12 051

100

BD-C₆H₁₀O₅+H₂O

C₃₅H₅₈O₈

607.423 4

4.8

10.95

0/16 444

101

BD-C₆H₁₀O₄-COO

C₃₄H₅₆O₆

583.397 2

0.4

11.75

0/10 612

102

BD-C₆H₁₀O₅-COO

C₃₄H₅₆O₅

567.402 2

0.3

7.28

0/5 175

103

BD-C₁₁H₁₈O₈-H₂

C₃₀H₄₆O₄

509.303 9

2.2

6.91

0/8 208

104

BD-C₆H₁₀O₅-C₆H₁₀O₅

C₂₉H₄₆O₂

465.313 2

0.5

3.59

0/23 398

105

BD-C₁₁H₁₈O₉-COO

C₂₉H₄₈O

435.361 2

3.3

12.69

0/17 548