| Quinate |
C7H12O6
|
[M - H]-
|
191.056 |
0.0003 |
0.938 |
0.652 |
primary/organic acids |
| Citric acid |
C6H11NO7
|
[M + H]+
|
210.061 |
0.0012 |
0.760 |
0.864 |
primary/organic acids |
| Pipecolic acid |
C6H11NO2
|
[M + H]+
|
130.05 |
0.036 |
0.933 |
0.609 |
primary/amino acid |
| Arginine |
C6H14N4O2
|
[M + H]+
|
175.119 |
0.000 |
0.754 |
0.533 |
primary/amino acid |
| Phenylalanine |
C9H11NO2
|
[M + H]+
|
166.086 |
0.000 |
0.906 |
2.002 |
primary/amino acid |
| Glutamine |
C5H10N2O3
|
[2M + H]+
|
293.146 |
0.001 |
0.732 |
0.595 |
primary/amino acid |
| Lysine |
C6H14N2O2
|
[M + H]+
|
147.076 |
0.037 |
0.964 |
0.595 |
primary/amino acid |
| Tyrosine |
C9H12NO3
|
[M + H]+
|
182.081 |
0.000 |
0.983 |
0.972 |
primary/amino acid |
| Trehalose |
C17H30O15
|
[M - H2O + H]+
|
457.156 |
0.001 |
0.774 |
6.264 |
primary/carbohydrates |
| Sucrose |
C12H22O11
|
[M + NH4]+
|
360.149 |
0.001 |
0.914 |
0.618 |
primary/carbohydrates |
| 5,6-Epoxy-8Z,11Z,14Z-eicosatrienoic acid |
C25H47NO |
[M - H2O + H]+
|
304.301 |
0.000 |
0.777 |
10.159 |
primary/lipids |
| Heptadecasfing-4-enine |
C21H42N2O3
|
[M + H]+
|
371.328 |
0.000 |
0.865 |
9.543 |
primary/lipids |
| Lyso-PC(16:0) |
C26H48NO7P |
[M + H]+
|
518.325 |
0.001 |
0.750 |
9.737 |
primary/lipids |
| 1-Stearoyl-2-hydroxy-sn-glycero-3‑phosphoethanolamine |
C23H44NO7P |
[M + H]+
|
478.295 |
0.002 |
0.781 |
10.416 |
primary/lipids |
| 1-Palmitoyl-2-hydroxy-sn-glycero-3‑phosphoethanolamine |
C39H40O4
|
[M + H]+
|
573.305 |
0.002 |
0.808 |
10.949 |
primary/nucleotide |
| Adenine |
C5H5N5
|
[M + H]+
|
136.062 |
0.000 |
0.817 |
0.655 |
secondary/carboxylic acid |
| Coumaroylquinic acid |
C16H18O8
|
[M + H]+
|
339.107 |
0.000 |
0.838 |
4.778 |
secondary/alkaloids |
| Tyramine |
C8H11NO |
[M + H-NH3]+
|
121.064 |
0.001 |
0.738 |
1.126 |
secondary/alkaloids |
| Solasodine |
C27H45NO2
|
[M + H]+
|
416.354 |
0.002 |
0.833 |
6.264 |
secondary/alkaloids |
| Tomatidine |
C33H55NO7
|
[M + H]+
|
578.408 |
0.003 |
0.916 |
6.254 |
secondary/phenolic compounds |
| 1-[4-Hydroxy-3-(3-methylbut-2-enyl)phenyl]ethanone |
C13H16O2
|
[M + H]+
|
205.086 |
0.036 |
0.845 |
11.811 |
secondary/phenolic compounds |
| 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7‑[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6‑[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one |
C27H30O15
|
[M + H]+
|
595.166 |
0.001 |
0.976 |
5.415 |
secondary/phenolic compounds |
| 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((3R,4R,5R,6S)-3,4,5 -trihydroxy-6‑methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one |
C27H30O16
|
[M + Na]+
|
633.143 |
0.003 |
0.851 |
5.118 |
secondary/phenolic compounds |
| 2-(Hydroxymethyl)-6-[4-[(2S,3S)-3‑(hydroxymethyl)-5-[(E)-3-hydroxyprop-1‑enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenoxy]oxane-3,4,5-triol |
C26H32O11
|
[M + NH4]+
|
538.229 |
0.001 |
0.746 |
5.224 |
secondary/compounds phenolics |
| 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-one |
C32H38O20
|
[M + H]+
|
743.206 |
0.003 |
0.874 |
4.854 |
secondary/phenolic compounds |
| 3-[4,5-Dihydroxy-6-(hydroxymethyl)-3‑[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6‑methyloxan-2-yl]oxyoxan-2-yl]oxy-5‑hydroxy-2-(4-hydroxyphenyl)-7-[3,4,5‑trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
C33H40O20
|
[M + H]+
|
757.223 |
0.005 |
0.822 |
4.382 |
secondary/phenolic compounds |
| (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid |
C15H18O8
|
[M + NH4]+
|
344.134 |
0.000 |
0.846 |
4.219 |
secondary/phenolic compounds |
| Cryptochlorogenic acid |
C16H18O9
|
[M + H]+
|
355.103 |
0.000 |
0.954 |
4.178 |
secondary/phenolic compounds |
| Coumaric acid |
C9H8O3
|
[M + H]+
|
165.054 |
0.001 |
0.843 |
4.222 |
secondary/phenolic compounds |
| Furostane base + O-Hex, O-Hex-Hex-Hex |
C46H81N7O20
|
[M - H2O + H]+
|
1034.56 |
0.008 |
0.866 |
6.236 |
secondary/phenolic compounds |
| Kaempferol-3-O-rutinoside |
C27H30O15
|
[M - H]-
|
593.152 |
0.0477 |
0.932 |
5.436 |
secondary/phenolic compounds |
| Quercetin-4’-O-glucoside |
C21H20O12
|
[M + H]+
|
465.103 |
0.000 |
0.846 |
5.118 |
secondary/phenolic compounds |
| Roseoside |
C19H30O8
|
[M + H]+
|
387.201 |
0.002 |
0.733 |
4.742 |
secondary/phenolic compounds |
| Routine |
C27H30O16
|
[M - H]-
|
609.147 |
0.0013 |
0.995 |
5.137 |
secondary/phenolic compounds |
| 4-[(E)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4‑Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2‑yl]oxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one |
C22H32O10
|
[M + H]+
|
457.207 |
0.002 |
0.721 |
6.092 |
secondary/terpenoids |
| Canrenone |
C13H30NO5S |
[M - H]-
|
311.168 |
0.0105 |
0.899 |
11.341 |
secondary/terpenoids |