International Journal of Analytical Chemistry

Research Article

Identification of the Constituents of Percutaneous Absorption from Duhaldea nervosa Based on UHPLC-Q-Exactive Orbitrap MS and Microdialysis Technique

Table 1

The retention time and mass spectrometric data of constituents of percutaneous absorption.


Peak	t_R	Theoretical mass	Experimental mass	Error	Formula [M-H]⁻	Fragment	Identification

1	0.96	133.01425	133.01361	−4.78	C₄H₅O₅	MS² [133]: 115.0026 (100), 71.0131 (42), 89.0235 (8)	Malic acid isomer
2	1.11	133.01425	133.01365	−4.49	C₄H₅O₅	MS² [133]: 115.0025 (100), 71.0131 (43), 89.0236 (6)	Malic acid isomer
3	3.15	353.08781	353.08743	−1.06	C₁₆H₁₇O₉	MS² [353]: 191.0547 (100), 179.0336 (76), 135.0436 (21)	3-CQA
4	3.45	203.08260	203.08188	−3.55	C₁₁H₁₁O₂N₂	MS² [203]: 116.0492 (100), 74.0233 (38), 142.0650 (27), 159.0918 (21)	Tryptophan
5	4.12	337.09289	337.09323	1.01	C₁₆H₁₇O₈	MS² [337]: 163.0389 (55), 119.0489 (20), 191.0552 (9)	3-pCoQA
6	4.50	353.08781	353.08771	−0.27	C₁₆H₁₇O₉	MS² [353]: 191.0547 (100)	5-CQA
7	4.67	353.08781	353.08780	−0.02	C₁₆H₁₇O₉	MS² [353]: 173.0441 (100), 179.0336 (82), 191.0547 (52), 135.0435 (30)	4-CQA
8	4.70	367.10345	367.10306	−1.08	C₁₇H₁₉O₉	MS² [367]: 193.0497 (100), 134.0361 (18)	3-FQA
9	5.37	353.08781	353.08783	0.07	C₁₆H₁₇O₉	MS² [353]: 191.0548 (100), 135.0435 (4), 179.0334 (3), 173.0078 (3),	Cis-5-CQA
10	5.59	337.09289	337.09302	0.38	C₁₆H₁₇O₈	MS² [337]: 191.0552 (100), 173.0445 (10), 163.0390 (8)	5-pCoQA
11	5.69	515.11950	515.11969	0.37	C₂₅H₂₃O₁₂	MS² [515]: 191.0545 (100), 179.0333 (88), 353.0860 (16), 135.0434 (13)	1,3-DiCQA
12	5.70	172.09792	172.09697	−5.50	C₈H₁₅NO₃	MS² [172]: 130.0861 (100)	N-Acetyl-leucine
13	6.07	172.09792	172.09691	−5.85	C₈H₁₅NO₃	MS² [172]: 130.0861 (100)	N-Acetyl-alloisoleucine
14	6.13	367.10345	367.10355	0.26	C₁₇H₁₉O₉	MS² [367]: 173.0445 (100), 93.0331 (88), 191.0552 (47)	4-FQA
15	6.31	337.09289	337.09286	−0.09	C₁₆H₁₇O₈	MS² [337]: 173.0445 (100)	4-pCoQA
16	6.64	367.10345	367.10294	−1.40	C₁₇H₁₉O₉	MS² [367]: 191.0547 (100)	5-FQA
17	7.69	515.11950	515.11981	0.60	C₂₅H₂₃O₁₂	MS² [515]: 173.0441 (100), 179.0335 (89), 191.0547 (34), 135.0435 (14), 353.0865 (14)	3,4-DiCQA
18	7.85	515.11950	515.11938	−0.23	C₂₅H₂₃O₁₂	MS² [515]: 191.0546 (100), 179.0335 (62), 353.0865 (15), 135.0435 (11)	3,5-DiCQA
19	8.16	515.11950	515.11920	−0.58	C₂₅H₂₃O₁₂	MS² [515]: 191.0546 (100), 179.0335 (72), 353.0865 (18), 173.0445 (11), 135.0435 (11)	1,5-DiCQA
20	8.62	515.11950	515.11902	−0.93	C₂₅H₂₃O₁₂	MS² [515]: 173.0445 (100), 179.0340 (71), 191.0552 (25), 353.0865 (22), 135.0439 (8)	4,5-DiCQA