phenolics and flavonoids in C. papaya leaf aqueous extract by UPLC-qTOF/MS.


Rt (min) [M-H] (m/z) Online [M-H] (m/z) Reported Tentatice identification
1.05 262 Unknown
1.05 371 370 Hydroxyl-ferulic acid-hexoside
6.71 415 415 b-Sitosterol
7.67 516 519 Isochlorogenic acid
7.67 625 629 Quercetin-3-O-(20 hexosyl)-hexoside (Q-3-O-sophoroside)
8.43 610 608 Quercetin-3-O-rutinoside (rutin)
8.43 784 787 Sinapic acid-hexoside
9.76 133 130 Malic acid
10.17 478 479 Carpaine
10.93 130 130 2-Keto-hexanoic acid
12.8 168 167 Vanillic acid
15.01 130 130 3-Keto-n-caproic acid
18 371 370 Hydroxyl-ferulic acid-hexoside
18.33 355 355 Coumarylglucaric acid
20.52 166 167 p-Coumaric acid
23.09 194 200 Ferulic acid
24.09 258 256 Carpamic acid
24.73 222 221 Ferulic acid ethyl ester
26.93 148 149 trans-cinnamic acid
28.2 286 282 Kaempferol
29.58 280 280 Linoleic acid
32.2 282 282 Trans-2-Oleic acid
36.23 282 282 3-Octadecylenic acid
38.28 338 338 Quercetin
39.86 282 282 4-Octadecylenic acid

Reference:
1. Vuonga QV, Hiruna S, Roacha PD, Bowyera MC, Phillips PA, Scarlett CJ. 2013. Effect of extraction conditions on total phenolic compounds and antioxidant activities of Carica papaya leaf aqueous extracts. J Herb Med. 3:104–111.
2. Anjum V, Arora P, Ansari SH, Najmi AK, Ahmad S. 2017. Antithrombocytopenic and immunomodulatory potential of metabolically characterized aqueous extract of Carica papaya leaves, Pharmaceutical Biology, 55:1, 2043-2056

Metabolites present in 1H NMR and 2D NMR spectra of papaya leaf, with chemical shift given in ppm and the corresponding multiplicity and scalar coupling J values (in Hz)


Metabolite Chemical shift (multiplicity, J)
Phytosterol 0.69(s), 2.02(m), 5.3(m)
Lipids
Term. metdyl group 0.86(t, 6.9), 0.95(t, 6.9)
(CH2)n 1.27(m)
CH2CH2COOH(C3) 1.64(m)
Allylic protons of unsaturated fatty acids 2.03(m)
CH2COOH(C2) 2.37(t, 7.5)
Olefinic proton of unsaturated fatty acid 5.3(m)
Amino acids
Leucine 0.95(t, 6), 1.7(m)
Valine 0.98(d, 7), 1.03(d, 7.0), 2.29(m)
Alanine 1.46(d, 7.2)
Glutamic acid 2.02(m), 2.12(m), 2.44(m)
Glutamine 2.12(m), 2.44(m)
Aspartic acid 2.75(dd, 17.3,8.8), 2.85(dd, 17.3,3.7)
Cysteine 3.06(m), 3.97(dd)
Phenylalanine 3.19(m), 7.32(d, 6.9), 7.37(m), 7.41(m)
Serine 3.83,3.95(m)
Tyrosine 6.87(m), 7.19(m)
Histidine 7.09(d, 0.8), 7.85(d, 1.1)
Tryptophan 7.17(t), 7.24(t), 7.28(s), 7.53(d, 8.1), 7.72(d,7.9)
GABA 1.89(m), 2.30(t, 7.3), 3.0(t, 7.5)
Carbohydrates
Raffinose 4.17(d, 3.07), 4.98(d, 3.7), 5.4(d, 3.8)
Beta glucose 4.54(d, 7.9)
Alpha glucose 5.16(d, 3.1)
Sucrose 4.17(d, 8.7), 5.4(d, 3.8)
Organic acids
Propionic acid 1.04(t, 7.6), 2.14(q, 7.6)
Lactic acid 1.31(d, 6.8), 4.08(q, 6.9)
Quinic acid 1.84(dd), 1.94(m), 2.05(m), 2.12(dddd), 3.54(dd, 9.2,3.2), 4.16(q,3.4), 4.04(ddd)
Acetic acid 1.96(s)
Malic acid 2.37(dd, 15.3, 9.8), 2.63(dd, 15.3, 2.7), 4.27(dd, 10.1, 2.7)
Citric acid 2.51(d,15.2), 2.67(d)
Succinic acid 2.52(s)
Fumaric acid 6.51(s)
Phenolics
Hesperidin 1.08(dd), 2.78(ddd), 5.48(m), 6.90(m), 6.94(m)
Rutin 1.12(d, 6.2), 4.52(d, 1.4), 5.11(d), 6.39(d, 2.0), 7.62(dd), 7.65(d)
Chlorogenic acid 2.02(m), 2.17(m), 5.33(m), 6.4(d, 15.9), 6.89(d, 8.2), 7.11(dd), 7.2(d, 1.6), 7.65(d, 15.9)
Naringenin 2.74(dd), 3.02(dd), 5.36(dd), 5.88(d), 5.89(d), 6.8(m), 7.30(m)
Caffeic acid 6.35(d, 15.9), 6.87(d, 8.2), 7.06(dd, 8.2, 1.2), 7.15(d, 1.9), 7.29(d, 15.9)
Cinnamic acid 6.47(d, 16.0), 7.37(d, 15.9), 7.41(m), 7.62(dd,8.1,1.0)
Kaempferol/apigenin 6.2(d, 2.1), 6.49(d, 2.1), 6.9(m), 8.05(d, 8.8)
Protocatechuic acid 6.92(d, 8.2), 7.38(dd, 8.2, 2.0), 7.42(d, 2.1)
Vanillic acid 6.89(d, 8.2), 7.4(dd, 8.2, 1.7), 7.52(d, 1.6)
Coumaric acid 6.49(d, 16), 6.9(d, 8.7), 7.13(d, 2.1), 7.33(d, 16)
Otders
Creatine 3.02(s), 3.92(s)
Choline 3.22(s)
Trigonelline 8.13(m), 8.89(m), 9.17(s), 4.46(s)

Reference:
Gogna, Navdeep , N. Hamid , and K. Dorai . "Metabolomic profiling of the phytomedicinal constituents of Carica papaya L. leaves and seeds by H NMR spectroscopy and multivariate statistical analysis." Journal of Pharmaceutical and Biomedical Analysis 115(2015):74-85.

Metabolites present in 1H NMR and 2D NMR spectra of papaya seed, with chemical shift given in ppm and the corresponding multiplicity and scalar coupling J values (in Hz).

Metabolite Chemical shift (multiplicity, J)
Lipids
Term. methyl group 0.9(t,6.95)
(CH2)n 1.27(m)
CH2CH2COOH (C3) 1.64(m)
CH2COOH (C2) 2.36(t, 7.5)
Amino acids
Leucine 0.95(t, 6), 1.7(m)
Valine 0.98(d, 7), 1.03(d, 7.0) 2.29(m)
Alanine 1.46 (d, 7.2)
Glutamic acid 2.02(m), 2.12(m) 2.44(m)
Glutamine 2.12(m), 2.44(m)
Aspartic acid 2.75(dd, 17.3,8.8) 2.85(dd, 17.3,3.7)
Cysteine 3.06(m), 3.97(dd)
Phenylalanine 3.19(m), 7.32(d, 6.9) 7.37(m), 7.41(m)
Serine 3.83,3.95(m)
Tyrosine 6.87(m), 7.19(m)
Histidine 7.09(d, 0.8), 7.85(d, 1.1)
Tryptophan 7.17(t), 7.24(t), 7.28(s) 7.53(d, 8.1),7.72(d,7.9)
Carbohydrates
Raffinose 4.17(d, 3.07), 4.98(d, 3.7), 5.4(d, 3.8)
Beta glucose 4.54(d, 7.9)
Alpha glucose 5.16(d, 3.1)
Sucrose 4.17(d, 8.7), 5.4(d, 3.8)
Organic acids 1.04(t, 7.6), 2.14(q, 7.6)
Propionic acid 1.31(d, 6.8), 4.08(q, 6.9)
Lactic acid 1.84(dd), 1.94(m), 2.05(m), 2.12(dddd),
Quinic acid 3.54(dd, 9.2, 3.2), 4.16(q,3.4),4.04(ddd)
Malic acid 2.37(dd, 15.3, 9.8), 2.63(dd, 15.3, 2.7), 4.27(dd,
Citric acid 10.1, 2.7)
Succinic acid 2.51(d,15.2),2.67(d)
Phenolics 2.52(s)
Vanillic acid 6.89(d, 8.2), 7.4(dd, 8.2, 1.7), 7.52(d, 1.6)
Coumaric acid 6.49(d, 16), 6.9(d, 8.7), 7.13(d, 2.1), 7.33(d, 16)
Others
Choline 3.21(s)
Trigonelline 8.13(m), 8.89(m), 9.17(s), 4.46(s)

Reference:
Gogna, Navdeep , N. Hamid , and K. Dorai . "Metabolomic profiling of the phytomedicinal constituents of Carica papaya L. leaves and seeds by H NMR spectroscopy and multivariate statistical analysis." Journal of Pharmaceutical and Biomedical Analysis 115(2015):74-85.

Compounds present in Carica papaya leaf and seed extracts identified using UPLCESI–MS in negative ionization mode.


Metabolite M.W. [M–H] R t Leaf Seed
Quinic acid 192 191 0.67 + +
Caffeic acid 180 179 4.34 +
Vanillic acid 168 167 4.86 +
Coumaric acid 164 163 5.32 + 5.08 (Rt)
Hesperidin/Rutin 610 609 5.82 +
Naringenin 272 271 5.82 +
Kaempferol 286 285 6.44 + 5.70 (Rt)
Cinnamic acid 148 147 11.99 +
Chlorogenic acid 354 353 14.22 +
Protocatechuic acid 154 153 14.22 +

Reference:
Gogna, Navdeep , N. Hamid , and K. Dorai . "Metabolomic profiling of the phytomedicinal constituents of Carica papaya L. leaves and seeds by H NMR spectroscopy and multivariate statistical analysis." Journal of Pharmaceutical and Biomedical Analysis 115(2015):74-85.