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. 2023 Feb 20;16(2):319. doi: 10.3390/ph16020319

Table 5.

List of possible identified compounds of the optimized extract of ripe Ajwa date pulp (RADP) by electrospray ionization mass spectrometry (ESI-MS)/MS.

No. Compound Name EF OM (m/z)−/+ CM (m/z)−/+ MS/MS (Negative Mode) CE CL
Phenolic acids and derivatives 1 Coumalic acid # C6H4O4 139.0050 139.0031 111.01, 95.01 20 3
2 Hydroxybenzoylhexose C13H16O8 299.0876 299.0884 281.06, 237.04, 179.03, 163.06, 137.02 20 2
3 Coumaroyl hexose C15H18O8 325.0929 325.0923 163.03, 147.04 10 2
4 Caffeoylshikimic acid C16H16O8 335.0776/337.0932 335.0772 179.01, 161.03, 155.03, 137.05 20 2
5 Caffeic acid hexoside C15H18O9 341.1100 341.0872 215.03, 179.06, 161.04 20 2
6 Caffeic acid derivatives C18H18O9 377.0885 377.0878 341.10, 215.03, 179.06, 161.04 10 2
7 Dicaffeoyl shikimic acid C22H26O13 497.1297 497.1295 335.01, 178.02, 135.02 20 2
8 Hebitol II # C21H30O14 505.1603 505.1557 341.08,325.09, 179.03, 163.03 30 3
9 1,2-di-(syringoyl)-hexoside # C24H28O14 539.1377/541.1533 539.1401 359.09, 341.08, 197.04, 153.05 30 3
Flavonoids and derivatives 10 Chrysoeriol C13H16O8 299.0561/301.0717 299.0555 285.03, 255.02, 153.01, 147.04, 135.03, 125.03 20 2
11 Quercetin C15H10O7 301.0354/303.0510 301.0348 273.02, 257.03, 229.05, 179.01, 151.01 20 2
12 Dihydrokaempferol hexoside C21H22O11 449.1089 449.1083 287.04, 269.05, 259.06, 169.01, 151.01 20 2
13 Isoquercitrin C21H20O12 463.0878 463.0876 301.05, 268.01, 179.02, 151.01 20 2
14 Isorhamnetin hexoside C22H22O12 477.1035/479.1191 477.1033 315.05, 300.01, 271.02, 255.05, 179.05, 151.02 20 2
15 Luteolin hexosyl sulfate C21H20O14S 527.0491/529.0647 527.0495 447.05, 285.01, 241.06 20 2
16 Chrysoeriol hexosyl sulfate C22H22O14S 541.0645/543.0801 541.0652 299.05, 284.05, 241.02 20 2
17 Isoquercitrin sulfate C21H20O15S 543.0441/545.0597 543.0444 463.05, 301.01, 268.01, 179.02, 151.01 20 2
18 Apigenin-8-C-(pentosyl) hexoside C26H28O14 563.1655 563.1400 473.01, 443.02, 413.05, 340.08, 311.02 30 2
19 Naringin dihydrochalcone # C27H34O14 581.1863 581.1870 436.13, 274.08, 167.03, 149.06, 133.06, 30 3
20 Afzelin gallate C28H24O14 583.1093 583.1087 297.05, 285.04, 169.01 20 2
21 Luteolin rhamnosyl hexoside C27H30O15 593.1507 593.1506 447.09, 285.03, 153.01, 135.04 20 2
22 Chrysoeriol rhamnosyl hexoside C28H32O15 607.1669 607.1663 461.10, 299.05, 284.03, 153.01, 149.05 20 2
23 Quercetin rhamnosyl glucoside C27H30O16 609.1459 609.1455 463.08, 447.09, 301.02, 151.04 20 2
24 Isorhamnetin rhamnosyl glucoside C28H32O16 623.1617/625.1773 623.1612 477.10, 315.05, 299.05, 165.05 20 2
25 Quercetin diglucoside C27H30O17 625.1410/627.1566 625.1404 463.08, 301.01 20 2
26 Isorhamnetin diglucoside C28H32O17 639.1563/641.0612 639.1561 447.01, 315.01 20 2
27 Luteolin dihexosyl sulfate C27H30O19S 689.1029 689.1023 519.11, 489.10, 471.09, 399.07, 369.06, 339.05 20 2
28 Luteolin rhamnosyl dihexoside C33H40O20 755.2046 755.2034 709.16, 593.10, 575.05, 285.01 20 2
29 Chrysoeriol rhamnosyl dihexoside C34H42O20 769.2189 769.2191 623.16, 461.10, 299.05, 284.03, 153.02 20 2
Lignans 30 Erythro-guaiacylglycerol-β-syringaresinol ether hexoside # C38H48O17 775.2821 775.2813 613.22, 417.14, 181.05, 151.03 30 3
31 Erythro-1-(4”-glucoside-3,5-dimethyoxyphenyl)-2-syringaresinoxyl-propane-1,3-diol # C39H50O18 805.2926 805.2919 643.23, 417.14, 181.05, 151.03 30 3
Sialic acids 32 2-Deoxy-2,3-dehydro-N-acetylneuraminic acid # C11H17NO8 290.0879 290.0876 230.06, 200.05, 171.01, 128.07 20 3
33 N-acetyl-α-neuraminic acid # C11H19NO9 308.0987/310.1143 308.0987 290.09, 219.06, 200.05, 146.08, 128.07 20 3
34 6′-Sialyllactose # C23H39NO19 632.2039 632.2044 290.09, 200.05, 128.07 30 3
Amino acids 35 L-proline C5H9NO2 114.0570 114.0561 70.06 10 2
36 Pyroglutamic acid C5H7NO3 128.0360/130.0416 128.0353 82.3, 71.9 10 2
37 L-aspartic acid C4H7NO4 132.0329 132.0302 116.03, 88.04 10 2
38 Allysine # C6H11NO3 144.0682 144.0666 127.04, 126.05, 100.07 20 3
Sugar molecules 39 Ribonic acid C5H10O6 165.0421 165.0418 149.04, 105.01, 87.00, 75.00 10 2
40 L-Galactose C6H12O6 179.0572 179.0561 161.04, 143.03, 113.02, 101.02, 10 2
41 Mannitol C6H14O6 181.0725 181.0718 165.01, 147.03, 129.05, 111.00 20 2
42 Gluconic acid C6H12O7 195.0522 195.0504 177.05, 159.02, 129.05, 98.90 10 2
43 Sedoheptulose C7H14O7 209.0679 209.0680 191.05, 179.05, 149.04, 20 2
44 Hexose derivative C12H19O10 323.0977 323.0978 179.05, 161.04, 143.03, 113.02, 101.02 10 2
45 Maltitol C12H24O11 343.1255 343.1240 283.10, 265.09, 179.05, 161.04, 143.03 20 2
46 Unsaturated digalacturonate # C12H16O12 351.0574/353.0730 351.0569 291.07, 273.06, 175.02, 131.03 20 3
47 Xylosmaloside # C18H20O9 379.1027/381.1183 379.1029 343.08, 217.05, 179.05, 161.04 20 3
Carboxylic acids 48 Fumaric acid C4H4O4 115.0050 115.0037 71.01 10 2
49 Glutaconic acid C5H6O4 129.0203 129.0203 111.00, 85.02 10 2
50 Glutaric acid C5H8O4 131.0355 131.0350 113.00, 87.02 10 2
51 3-Methylglutaconic acid C6H8O4 143.0367 143.0361 99.03 20 2
52 Methyl glutaric acid C6H10O4 145.0521 145.0506 127.02, 101.02 10 2
53 2-Hydroxyglutaric acid C5H8O5 147.0301 147.0299 129.01, 99.03 10 2
54 Hydroxymethyl glutaric acid C6H10O5 161.0459 161.0455 143.03, 117.05, 99.04 10 2
55 Citric acid C6H8O7 191.0197/193.0353 191.0197 173.00, 129.01, 111.00 20 2
Fatty acids 56 Palmitic acid C16H32O2 255.2330 255.2330 237.23, 211.24, 197.22 20 2
57 Linolenic acid C18H30O2 277.2165 277.2169 259.20, 233.22, 205.21, 179.25, 165.23 10 2
58 α-Linoleic acid C18H32O2 279.2331 279.2330 261.22 10 2
59 Oleic acid C18H34O2 281.2487 281.2486 263.25, 181.21, 127.25 10 2
60 Hydroxy octadecatrienoic acid # C18H30O3 293.2120 293.0216 275.22 20 3
61 Hydroxy octadecadienoic acid C18H32O3 295.2276 295.2273 277.23 20 2
62 Hydroxy octadecenoic acid C18H34O3 297.2433 297.2429 279.23 20 2
63 Dihydroxy octadecadienoic acid C18H32O4 311.2246/313.2402 311.2239 293.22, 275.23 20 2
64 Dihydroxy octadecenoic acid C18H34O4 313.2381/315.2537 313.2378 295.23, 277.25, 183.32 20 2
65 Dihydroxy octadecanoic acid C18H36O4 315.2538/317.2694 315.2535 297.23, 279.25 20 2
66 Trihydroxy octadecadienoic acid C18H32O5 327.2176 327.2171 309.23, 291.25, 273.23 20 2
67 Trihydroxy octadecenoic acid C18H34O5 329.2346/331.2502 329.2333 311.25, 293.26, 275.23 20 2
Others 68 Linustatin # C16H27NO11 408.151/410.1666 408.1506 318.11, 246.09, 228.08, 214.07 20 3
69 Norbellidifodin # C13H8O6 259.024/261.0396 259.0248 241.01, 215.12, 187.05, 171.03 30 3
70 1-Deoxynojirimycin hexoside # C12H23NO9 324.1293 324.1295 161.04, 144.06, 143.03, 113.02 30 3
71 Oxycoumarin-4-acetic acid methyl ester hexoside # C18H20O10 395.0962 395.0978 233.04, 205.05, 161.02, 133.02 30 3

EF: elemental formula; OM: observed mass; CM: calculated mass; CE: Collision Energy (eV); CL: confidence level; −/+: negative mode/positive mode. # First time identification in Ajwa date fruits.