Phenolic Acids

Peak no

RT (min)

λ_max (nm)

[M-H]⁻ and Fragmentation in Electrospray-MS

Structure

1

2.039

234.8, 295.1, 323.7

282, 249, 232, 161, 87

N-caffeoylputrescine derivatives^b

2

3.002

218.7, 234.8, 294.2, 317.8

249, 232, 161, 87

N-caffeoylputrescine^a,b

3

13.134

218.4, 236.0, 293.3, 316.6

353, 191, 178.9, 127, 111

3-caffeoylquinic acid^a,b,c

4

13.923

205.3, 221.2, 287.6, 320.1

470, 375, 355, 334, 191, 179, 135

Dihydroxycinnamoyl amide^a,b

4a

15.737

205.4, 231.3, 291.6, 327.33

470, 375, 353, 195, 191, 179, 135

Dihydroxycinnamoyl amide^a,b

5

16.217

217.2, 292.6, 319.4

468, 307, 290, 233, 161

N,N’-dicaffeoylspermidine^a,b

6

17.545

217.2, 241.9, 297.68, 326.1

353, 191, 178.9, 127, 111

5-caffeoylquinic acid^a,b,c,d,e

7

19.561

218.4, 243.1, 299.1, 328.5

353, 191, 178.9, 127, 111

Caffeic acid conjugate^a,b

7a

19.970

218.4, 243.1, 299.1, 328.5

353, 191, 178.9, 127, 111

Caffeic acid conjugate^a,b

8

20.510

217.8, 242.9, 297.1, 327.1

353, 191, 173.1, 127, 111

4-caffeoylquinic acid^a,b,c

9

20.905

214.8, 241.9, 318.4

353, 191, 178.9, 127, 111

5-cis-caffeoylquinic acid^a,b

10

21.485

214.8, 242.6, 298.6, 328.0

395, 353, 191

3-acetyl-5-caffeoylquinic acid^a,b

11

25.014

218.4, 243.1, 299.1, 328.5

353, 191, 178.9, 127, 111

Caffeic acid conjugate^a,b

12

26.663

214.8, 242.6, 298.6, 328.0

395, 353, 191

3-acetyl-4-caffeoylquinic acid^a,b

13

35.380

212.2, 298.6, 326.7

515, 353, 191

3-5-dicaffeoylquinic acid^a,b

14

36.555

214.8, 242.6, 298.6, 328.0

515, 353, 191

4 -5-dicaffeoylquinic acid^a,b

Anthocynins

Peak no

RT (min)

λ_max (nm)

[M]⁺ and Fragmentation in Electrospray-MS

Structure

1

7.21

283/526

772.8, 611.4, 464, 8, 303.3

delphinidin3-rutinoside-5-galactoside^a,b

2

9.04

283/526

773.5, 611.4, 465.1, 303.3

delphinidin3-rutinoside-5-glucoside^a,b

3

11.04

283/526

465.2, 303.1

delphinidin-3-glucoside^a,b

4

12.50

280/526

611.0, 465.0, 303.3

delphinidin-3-rutinoside^a,b

Flavonols

Peak no

RT

(min)

λ_max (nm)

[M-H]⁻ and fragmentation pattern in ESI-MS/MS

Structure

1

14.14

204, 254, 357

625, 463, 300, 271, 255.1, 243.1, 229.2, 179.2, 151.2

Quercetin-3-diglucoside^a,b

2

14.93

204, 254, 357

625, 479, 316.1, 270.8, 179.4, 151.1

Myricetin-3-neohesperidoside^a,f

3

15.31

204, 254, 357

479, 316.1, 270.8, 179.4, 151.1

Myricetin-3-galactosid^a,b,c

4

16.007

203, 264, 346

609, 284.2, 254.2, 227, 150.8

Kaempferol-3,7-diglucosid^a,e

5

16.59

203, 264, 346

609, 284.2, 254.2, 227, 150.8

Kaempferol-diglucoside^a,e

6

18.347

203, 256, 354

609, 300.1, 271.0, 179.1, 134.9

Quercetin-3-rutinoside^a,c

7

18.59

204, 256, 356

463, 300.2, 271.2, 255.2, 151.1

Quercetin-3-galactoside^a,b,c

8

19.26

204, 256, 356

463, 300.2, 271.2, 255.2, 151.1

Quercetin-3-glucoside^a,b,c

9

22.01

203, 264, 346

447, 284.2, 255, 227.1

Kaempferol-3-galactoside^a,d

10

23.78

203, 264, 346

447, 284.2, 255, 227.1

Kaempferol-3-glucoside^a,d

11

25.76

203, 264, 347

447, 301, 271.2, 255.2, 151.1

Quercetin-3-rhamnoside^a,b,c