TABLE 1

Metabolite data for 5-CQA in human liver microsomes, liver S9 fractions, cytosol, leukocytes, and myeloperoxidase incubations

No.	Description	Retention Time	Formula	Calculated Mass	Measured Mass	Fragment Ions	Matrices
		min		[M + H]⁺
M0	5-CQA	15.0	C₁₆H₁₈O₉	353.083	353.085	191.053, 179.033, 173.044, 135.043, 93.034	HLM, cytosol, S9, leukocytes, MPO
M0-1	3-CQA	11.9	C₁₆H₁₈O₉	353.083	353.088	191.055, 179.034, 173.044, 135.043	HLM, cytosol, S9, leukocytes, MPO
M0-2	4-CQA	15.7	C₁₆H₁₈O₉	353.083	353.085	191.055, 179.033, 173.044, 135.044, 93.034	HLM, cytosol, S9, leukocytes, MPO
M1-1	2′-SG-5-CQA	13.8	C₂₆H₃₃N₃O₁₅S	658.155	658.151	466.092, 385.059, 306.078, 272.086, 254.075, 191.055	HLM, cytosol, S9, leukocytes, MPO
M1-2	2′-SG-4-CQA	14.4	C₂₆H₃₃N₃O₁₅S	658.155	658.154	466.093, 385.059, 272.088, 254.073, 191.054, 173.039	HLM, leukocytes, MPO
M1-3	5′-SG-5-CQA	14.8	C₂₆H₃₃N₃O₁₅S	658.155	658.152	466.090, 385.056, 306.074, 272.082, 254.075, 191.053	HLM, leukocytes, MPO
M1-4	2′-SG-3-CQA	11.0	C₂₆H₃₃N₃O₁₅S	658.155	658.152	466.092, 385.056, 272.093, 254.087, 191.053, 179.052	Leukocytes
M2-1	7′-SG-5-CQA	9.3	C₂₆H₃₅N₃O₁₅S	660.171	660.172	353.081, 306.072, 272.086, 254.075, 191.053	HLM, cytosol, S9, leukocytes, MPO
M2-2	7′-SG-5-CQA	9.8	C₂₆H₃₅N₃O₁₅S	660.171	660.172	353.083, 306.075, 272.088, 254.074, 191.057	HLM, cytosol, S9, leukocytes, MPO
M2-3	7′-S-glutathionyl-3-O-caffeoylquinic acid	7.2	C₂₆H₃₅N₃O₁₅S	660.171	660.169	353.086, 306.074, 272.087, 254.077, 191.053, 179.033	Cytosol, leukocytes
M2-4	7′-S-glutathionyl-4-O-caffeoylquinic acid	9.0	C₂₆H₃₅N₃O₁₅S	660.171	660.170	353.085, 306.076, 272.087, 254.075, 191.053, 179.033, 173.043	Cytosol, leukocytes
M3	2′,5′-di-S-glutathionyl-5-O-caffeoylquinic acid	13.6	C₃₆H₄₈N₆O₂₁S₂	963.227	963.240	834.196, 771.171, 690.131, 498.066, 417.028, 369.022, 272.087, 224.964, 191.049	MPO
M4-1	2′,7′-di-S-glutathionyl-5-O-caffeoylquinic acid	9.4	C₃₆H₅₀N₆O₂₁S₂	965.240	965.250		MPO
M4-2	2′,7′-di-S-glutathionyl-5-O-caffeoylquinic acid	10.1	C₃₆H₅₀N₆O₂₁S₂	965.240	965.247		MPO
M5	2′,5′,6′-tri-S-glutathionyl-5-O-caffeoylquinic acid	9.1	C₄₆H₆₃N₉O₂₇S₃	1268.299	1268.317	1139.276, 995.214, 961.229, 803.138, 688.120, 530.037, 415.016, 272.083, 256.934, 191.050	MPO
M6-1	5-FQA	18.3	C₁₇H₂₀O₉	367.103	367.102	191.053, 173.043	S9
M6-2	5-iFQA	19.1	C₁₇H₂₀O₉	367.103	367.109	193.051, 173.043, 111.046	S9
M6-3	4-iFQA	19.5	C₁₇H₂₀O₉	367.103	367.106	193.052, 191.054, 173.043	S9
M7-1	7′-S-glutathionyl-5-O-feruloylquinic acid	11.3	C₂₇H₃₇N₃O₁₅S	674.187	674.196	367.111, 306.084, 272.087, 254.076, 191.057	S9
M7-2	7′-S-glutathionyl-5-O-feruloylquinic acid	11.8	C₂₇H₃₇N₃O₁₅S	674.187	674.198	367.093, 306.078, 272.087, 254.090, 191.056	S9
M7-3	7′-S-glutathionyl-5-O-isoferuloylquinic acid	12.7	C₂₇H₃₇N₃O₁₅S	674.187	674.188	367.108, 306.079, 272.093, 254.077, 173.048	S9
M7-4	7′-S-glutathionyl-5-O-isoferuloylquinic acid	13.3	C₂₇H₃₇N₃O₁₅S	674.187	674.195	367.113, 306.079, 272.095, 254.086, 173.051	S9