Table 7.
Phytochemical constituents of quinoa seeds (Pasankalla variety) determined by LC-ESI-MS/MS.
| Rt (min) | Theoretical Mass (Neutral Form) | Molecular Formula (Neutral Form) | Predicted Metabolite |
Chemical Group | |
|---|---|---|---|---|---|
| 1 | 3.19 | 340.1885884 | C18H28O6 | [5-Acetyloxy-3-(hydroxymethyl)-2-oxo-6-propan-2-ylcyclohex-3-en-1-yl] 3-methylpentanoate | Menthane monoterpenoids |
| 2 | 3.72 | 145.0527638 | C9H7NO | 2-Hydroxyquinoline | Hydroquinolones |
| 3 | 3.74 | 122.0367794 | C7H6O2 | 3-Hydroxybenzaldehyde | Phenolic compounds |
| 4 | 3.78 | 206.0579087 | C11H10O4 | Isoeugenitol | Chromones |
| 5 | 3.80 | 152.047344 | C8H8O3 | 4-Hydroxyphenylacetic acid | 1-Hydroxy-2-unsubstituted benzenoids |
| 6 | 3.85 | 168.0422586 | C8H8O4 | 3,4-Dihydroxyphenylacetate (Isomer I) Syn. Homoprotocatechuic acid |
Catechols |
| 7 | 3.89 | 154.0266086 | C7H6O4 | Pyrocatechuic acid (Isomer I) |
Salicylic acids |
| 8 | 3.96 | 130.0266086 | C5H6O4 | Citraconic acid | Methyl-branched fatty acids |
| 9 | 4.13 | 164.047344 | C9H8O3 | 3-Hydroxycinnamic acid | Hydroxycinnamic acids |
| 10 | 4.20 | 132.0786442 | C6H12O3 | 2-Hydroxyisocaproic acid | Hydroxy fatty acids |
| 11 | 4.20 | 160.0735588 | C7H12O4 | 3-Methyladipic acid | Medium-chain fatty acids |
| 12 | 4.22 | 168.0422586 | C8H8O4 | 3,4-Dihydroxyphenylacetate (Isomer II) Syn. Homoprotocatechuic acid |
Catechols |
| 13 | 4.29 | 154.0266086 | C7H6O4 | Pyrocatechuic acid (Isomer II) |
Salicylic acids |
| 14 | 4.43 | 138.031694 | C7H6O3 | Salicylic acid | Salicylic acids |
| 15 | 4.66 | 146.0579087 | C6H10O4 | 2-Methylglutaric acid | Methyl-branched fatty acids |
| 16 | 4.75 | 132.0422586 | C5H8O4 | Glutaric acid (Isomer I) |
Dicarboxylic acids and derivatives |
| 17 | 4.75 | 194.0579087 | C10H10O4 |
trans-4-Hydroxy-3-methoxycinnamate (Isomer I) |
Hydroxycinnamic acids |
| 18 | 4.98 | 134.0215232 | C4H6O5 | Malic acid (Isomer I) |
Beta hydroxy acids and derivatives |
| 19 | 5.07 | 164.047344 | C9H8O3 | 3-Hydroxycinnamic acid (Isomer I) |
Hydroxycinnamic acids |
| 20 | 5.14 | 118.0266086 | C4H6O4 | Succinic acid (Isomer I) |
Dicarboxylic acids and derivatives |
| 21 | 5.45 | 132.0422586 | C5H8O4 | Glutaric acid (Isomer II) |
Dicarboxylic acids and derivatives |
| 22 | 5.75 | 118.0266086 | C4H6O4 | Succinic acid (Isomer II) |
Dicarboxylic acids and derivatives |
| 23 | 5.82 | 194.0579087 | C10H10O4 |
trans-4-Hydroxy-3-methoxycinnamate (Isomer II) |
Hydroxycinnamic acids |
| 24 | 5.83 | 123.0320284 | C6H5NO2 | Isonicotinic acid | Pyridinecarboxylic acids |
| 25 | 5.98 | 110.0367794 | C6H6O2 | Catechol | Catechols |
| 26 | 6.26 | 134.0215232 | C4H6O5 | Malic acid (Isomer II) |
Beta hydroxy acids and derivatives |
| 27 | 6.26 | 164.047344 | C9H8O3 | 3-Hydroxycinnamic acid (Isomer II) |
Hydroxycinnamic acids |
| 28 | 7.05 | 219.1106725 | C9H17NO5 | Pantothenic acid | Secondary alcohols |
| 7.11 | 219.1106725 | C9H17NO5 | |||
| 29 | 7.27 | 516.3298328 | C27H48O9 | MGMG 18:2 | Lipids |
| 30 | 7.40 | 122.0480128 | C6H6N2O | Nicotinamide | Nicotinamides |
| 31 | 7.82 | 264.1110069 | C13H16N2O4 | Phenylacetylglutamine | N-acyl-alpha amino acids |
| 32 | 7.83 | 129.042593 | C5H7NO3 | 5-Oxo-D-proline Syn. D-Pyroglutamic acid |
Proline and derivatives |
| 33 | 8.38 | 514.3141828 | C27H46O9 | NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)- | Glycosylmonoacylglycerols |
| 34 | 9.53 | 494.3243536 | C28H46O7 | NCGC00169545-02!(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one Syn. Makisterone A |
Phytoecdysteroids |
| 35 | 10.03 | 480.3087035 | C27H44O7 | NCGC00168839-02!(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one Syn. Ecdysterone |
Phytoecdysteroids |
| 10.04 | 480.3087035 | C27H44O7 | |||
| 40 | 10.06 | 722.5097847 | C38H75O10P | [3-[[2,3-Dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate Syn. Dipalmitoylphosphatidylglycerol |
Phosphatidylglycerol |
| 41 | 10.90 | 372.1420321 | C17H24O9 | Syringin | Phenolic glycosides |
| 42 | 10.96 | 478.0747403 | C21H18O13 | Quercetin-3-glucuronide | Flavonoid-O-glucuronides |
| 43 | 11.49 | 244.069536 | C9H12N2O6 | Uridine | Pyrimidine nucleosides |
| 44 | 12.03 | 281.1124038 | C11H15N5O4 | 2′-O-methyladenosine | Purine nucleosides |
| 45 | 12.36 | 477.285539 | C23H44NO7P | Lysophosphatidylethanolamine LPE 18:2 | Lipids |
| 46 | 12.40 | 453.285539 | C21H44NO7P | Lysophosphatidylethanolamine LPE 16:0 | Lipids |
| 47 | 12.59 | 131.0946286 | C6H13NO2 | Alanine betaine | Alanine and derivatives |
| 48 | 12.76 | 521.3481393 | C26H52NO7P | Lysophosphatidylcholine LPC 18:1 | Lipids |
| 12.78 | 521.3481393 | C26H52NO7P | |||
| 49 | 12.85 | 519.3324892 | C26H50NO7P | Lysophosphatidylcholine LPC 18:2 | Lipids |
| 50 | 12.88 | 152.0684734 | C5H12O5 | L-arabitol (Isomer I) |
Sugar alcohols |
| 51 | 12.89 | 495.3324892 | C24H50NO7P | Lysophosphatidylcholine LPC 16:0 | Lipids |
| 12.90 | 495.3324892 | C24H50NO7P | |||
| 52 | 12.91 | 517.3168391 | C26H48NO7P | Lysophosphatidylcholine LPC 18:3 | Lipids |
| 12.95 | 517.3168391 | C26H48NO7P | |||
| 53 | 13.11 | 639.3383623 | C29H54NO12P | Hexosyl LPE 18:2 | Lipids |
| 54 | 13.16 | 315.2773439 | C18H37NO3 | Dehydrophytosphingosine Syn. 4-Hydroxy-8-sphingenine |
Lipids |
| 55 | 13.43 | 956.4980797 | C48H76O19 | 6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid Syn. NCGC00385168-01_C48H76O19_Hexopyranose, 1-O-[(3beta,5xi,9xi,18xi)-3-[(3-O-hexopyranosylhexopyranuronosyl)oxy]-28-oxoolean-12-en-28-yl]- |
Triterpene saponins |
| 56 | 13.61 | 291.0954163 | C11H17NO8 | N-fructosyl pyroglutamate | N-fructosyl amino acids |
| 57 | 13.61 | 610.1533845 | C27H30O16 | Rutoside Syn. Rutin |
Flavonoid-O-glycosides |
| 58 | 13.61 | 284.075684 | C10H12N4O6 | Xanthosine | Purine nucleosides |
| 13.62 | 284.075684 | C10H12N4O6 | |||
| 59 | 13.62 | 152.0334253 | C5H4N4O2 | Xanthine | Xanthines |
| 60 | 13.73 | 152.0684734 | C5H12O5 | L-arabitol (Isomer II) |
Sugar alcohols |
| 61 | 13.79 | 454.3446952 | C30H46O3 | NCGC00380944-01_C30H46O3_(3beta,5xi,9xi,13alpha,17alpha,18xi)-3-Hydroxy-13,28-epoxyurs-11-en-28-one Syn. 3-Hydroxy-11-Ursen-28,13-Olide |
Triterpenoids |
| 62 | 13.97 | 456.3603452 | C30H48O3 | Ursolic acid (Isomer I) |
Triterpenoids |
| 63 | 14.10 | 770.2269433 | C34H42O20 | 7-Methylquercetin-3-galactoside-6″-rhamnoside-3‴-rhamnoside | Flavonoid -O-glycosides |
| 64 | 14.21 | 221.0899371 | C8H15NO6 | N-acetylmannosamine | N-acyl-alpha-hexosamines |
| 65 | 14.29 | 180.063388 | C6H12O6 | Psicose | Monosaccharides |
| 66 | 14.69 | 456.3603452 | C30H48O3 | Ursolic acid (Isomer II) |
Triterpenoids |
| 67 | 14.76 | 165.0789785 | C9H11NO2 | Phenylalanine | Amino acids |
| 68 | 14.90 | 204.0898776 | C11H12N2O2 | Tryptophan | Indolyl carboxylic acids and derivatives |
| 69 | 14.93 | 283.0916684 | C10H13N5O5 | Guanosine | Purine nucleosides |
| 70 | 14.93 | 742.1956431 | C32H38O20 | NCGC00180410-02!3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-oneSyn. Quercetin 3-(2R-apiosylrutinoside) | Flavonoid-O-glycosides |
| 71 | 15.04 | 131.0946286 | C6H13NO2 | Isoleucine | Isoleucine and derivatives |
| 72 | 15.11 | 104.107539 | C5H14NO | Choline (Isomer I) |
Cholines |
| 73 | 15.14 | 756.2112932 | C33H40O20 | 2-(3,4-Dihydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxychromen-4-one Syn. Quercetin 3-O-rutinoside-(1-2)-O-rhamnoside |
Flavonoid-O-glycosides |
| 74 | 15.19 | 182.079038 | C6H14O6 | D-sorbitol | Sugar alcohols |
| 75 | 15.27 | 117.0789785 | C5H11NO2 | Betaine | Alpha amino acids |
| 76 | 15.39 | 135.0544952 | C5H5N5 | Adenine | 6-Aminopurines |
| 77 | 15.59 | 104.107539 | C5H14NO | Choline (Isomer II) |
Cholines |
| 78 | 15.64 | 180.063388 | C6H12O6 | Mannose | Hexoses |
| 79 | 15.78 | 212.0896027 | C7H16O7 | Perseitol | Sugar alcohols |
| 80 | 15.79 | 137.0476784 | C7H7NO2 | Trigonelline | Alkaloids and derivatives |
| 81 | 15.84 | 145.0851265 | C5H11N3O2 | 4-Guanidinobutanoic acid | Gamma amino acids and derivatives |
| 82 | 16.49 | 293.1474519 | C12H23NO7 | N-fructosyl isoleucine | N-fructosyl amino acids |
| 16.52 | 293.1474519 | C12H23NO7 | |||
| 83 | 17.24 | 342.1162113 | C12H22O11 | Trehalose | Disaccharides |
| 84 | 17.25 | 342.1162113 | C12H22O11 | Maltose | Oligosaccharides |
| 85 | 17.25 | 342.1162113 | C12H22O11 | Isomaltulose | Oligosaccharides |
| 86 | 17.25 | 342.1162113 | C12H22O11 | Melibiose | Oligosaccharides |
| 87 | 17.29 | 147.0531577 | C5H9NO4 | L-glutamic acid | Glutamic acid and derivatives |
| 88 | 18.13 | 146.0691421 | C5H10N2O3 | Glutamine | D-alpha-amino acids |
| 89 | 18.30 | 344.1318613 | C12H24O11 | Maltitol Syn. 4-O-alpha-D-Glucopyranosyl-D-glucitol |
Hexoses |
| 90 | 19.31 | 504.1690346 | C18H32O16 | Maltotriose | Oligosaccharides |
| 91 | 19.33 | 504.1690346 | C18H32O16 | Raffinose | Oligosaccharides |
| 92 | 20.64 | 179.0793724 | C6H13NO5 | D-mannosamine | Hexoses |
| 93 | 20.79 | 666.2218579 | C24H42O21 | Tetrasaccharides (Hex-Hex-Hex-Hex) | Oligosaccharides |