Journal of Analytical Methods in Chemistry

Research Article

Study of Grape Polyphenols by Liquid Chromatography-High-Resolution Mass Spectrometry (UHPLC/QTOF) and Suspect Screening Analysis

Table 2

Anthocyanin ions identified in Clinton grape extract. Identification scores calculated with respect to the theoretical mass are reported. Numbers correspond to the peaks of chromatogram in Figure 4.


Peak	Anthocyanins	Formula	Rt (min)		Error (ppm)
				Experimental
				/

1	Cyanidin-3,5-O-diglucoside	C₂₇H₃₁O₁₆	11.24	611.1612	1.1
2	Petunidin-3,5-O-diglucoside	C₂₈H₃₃O₁₇	11.52	641.1718	1.0
3	Delphinidin-3-O-monoglucoside	C₂₁H₂₁O₁₂	12.03	465.1033	4.0
4	Peonidin-3,5-O-diglucoside	C₂₈H₃₃O₁₆	12.14	625.1769	1.1
5	Delphinidin acetyldiglucoside	C₂₉H₃₃O₁₈	12.16	669.1667	−0.1
6	Malvidin-3,5-O-diglucoside	C₂₉H₃₅O₁₇	12.24	655.1874	1.2
7	Cyanidin-3-O-monoglucoside	C₂₁H₂₁O₁₁	12.57	449.1084	1.2
8	Petunidin-3-O-monoglucoside	C₂₂H₂₃O₁₂	12.74	479.1190	1.7
9	Peonidin-3-O-monoglucoside	C₂₂H₂₃O₁₁	13.12	463.1240	−2.0
10	Malvidin-3-O-monoglucoside	C₂₃H₂₅O₁₂	13.27	493.1346	1.6
11	Delphinidin-3-O-acetylmonoglucoside	C₂₃H₂₃O₁₃	13.59	507.1139	0.8
12	Petunidin caffeoyl diglucoside	C₃₇H₃₉O₂₀	13.87	803.2035	−2.2
13	Delphinidin p-coumaroyldiglucoside	C₃₆H₃₇O₁₉	13.91	773.1929	1.1
14	Petunidin-3-O-acetylmonoglucoside	C₂₄H₂₅O₁₃	14.14	521.1295	1.1
15	Delphinidin-3-O-caffeoylmonoglucoside	C₃₀H₂₇O₁₅	14.18	627.1350	1.3
16	Petunidin p-coumaryldiglucoside	C₃₇H₃₉O₁₉	14.36	787.2086	1.1
17	Cyanidin p-coumaryldiglucoside	C₃₆H₃₇O₁₈	14.36	757.1980	1.0
18	Malvidin-3-O-acetylmonoglucoside	C₂₅H₂₇O₁₃	14.64	535.1452	1.8
19	Peonidin-3-O-acetylmonoglucoside	C₂₄H₂₅O₁₂	14.65	505.1346	−1.6
20	Petunidin-3-O-caffeoylmonoglucoside	C₃₁H₂₉O₁₅	14.65	641.1506	1.8
21	Malvidin p-coumaryldiglucoside	C₃₈H₄₁O₁₉	14.60	801.2242	−0.8
22	Delphinidin-3-O-p-coumarylmonoglucoside	C₃₀H₂₇O₁₄	14.82	611.1401	2.0
23	Peonidin p-coumaryldiglucoside	C₃₇H₃₉O₁₈	14.85	771.2136	−0.8
24	Malvidin-3-O-caffeoylmonoglucoside	C₃₁H₃₁O₁₅	15.14	655.1663	−3.2
25	Cyanidin-3-O-p-coumarylmonoglucoside	C₃₀H₂₇O₁₃	15.24	595.1452	1.0
26	Petunidin-3-O-p-coumarylmonoglucoside	C₃₁H₂₉O₁₄	15.30	625.1557	1.1
27	Malvidin-3-O-p-coumarylmonoglucoside	C₃₂H₃₁O₁₄	15.77	639.1714	1.3
28	Peonidin-3-O-p-coumarylmonoglucoside	C₃₁H₂₉O₁₃	15.78	609.1608	0.2