Table 1
Annotation of LC-MS signatures of sunflower leaf ethanolic extracts with LC-MS and LC-MS/MS data in positive ionization mode.
| Variable | Metabolite Rt a (min) | Metabolite [M + H]+ a m/z |
LC-MS/MS fragments m/z a,b |
Putative name | Metabolite ID | Class | Neutral molecular formula | Calculated molecular formula [M + H]+ m/z |
MSI levelc |
|---|---|---|---|---|---|---|---|---|---|
| M284T195 | 3.26 | 284.0997 | 152.0568 | Guanosine | CHEBI:16750 | Nucleosides | C10H13N5O5 | 284.09894 | 2 |
| M166T209 | 3.30 | 166.0864 | 120.0806 | Phenylalanine | CHEBI:28044 | Amino acids | C9H11NO2 | 166.08626 | 2 |
| M382T210 | 3.50 | 382.1730 | 220.1195; 202.1091; 136,0618 | Pantothenic acid-hexose | – | Amino compounds | C15H27NO10 | 382.17077 | 3 |
| M285T209 | 3.50 | 285.0837 | ND | Xanthosine | CHEBI:18107 | Nucleosides | C10H12N4O6 | 285.08296 | 3 |
| M356T275 d | 4.60 | 355.1024 | ND | 5-O-Caffeoylquinic acid | CHEBI:16384 | Cinnamic acids | C16H18O9 | 355.10236 | 2 |
| M342T281 d | 4.68 | 341.0869 | 179.0340 | Esculin | CHEBI:4853 | Coumarins | C15H16O9 | 341.08671 | 2 |
| M356T315_1 d | 5.25 | 355.1017 | 163.0392; 145.0286 | 3-O-Caffeoylquinic acid | CHEBI:16112 | Cinnamic acids | C16H18O9 | 355.10236 | 2 |
| M356T341 d | 5.68 | 355.1023 | ND | 4-O-Caffeoylquinic acid | CHEBI:75491 | Cinnamic acids | C16H18O9 | 355.10236 | 2 |
| M340T362 d | 6.04 | 339.1080 | 321.1128; 147.0442 | Coumaroylquinic acid | CHEBI:1945 | Cinnamic acids | C16H18O8 | 339.10744 | 2 |
| M611T367 | 6.10 | 611.1630 | 465.1028; 303.0502 | Rutin | CHEBI:28527 | Flavonoids | C27H30O16 | 611.16066 | 2 |
| M465T374 | 6.21 | 465.1034 | 303.0503 | Quercetin hexoside | – | Flavonoids | C21H20O12 | 465.10275 | 3 |
| M370T374 d | 6.22 | 369.1179 | 207.0995; 177.0550; 145.0286 | Feruloylquinic acid | CHEBI:86388 | Cinnamic acid | C17H20O9 | 369.11800 | 2 |
| M642T389 d | 6.47 | 641.1736 | 495.1133; 333.0603 | Pentahydroxy, methoxyflavone hexoside-deoxyhexoside | – | Flavonoids | C28H32O17 | 641.17122 | 3 |
| M518T468 d | 7.74 | 517.1334 | ND | 3,4-Dicaffeoylquinic acid | CID: 5281780 | Cinnamic acids | C25H24O12 | 517.13405 | 3 |
| M549T502_2 | 8.36 | 549.1256 | ND | Trihydroxy,methoxyflavone malonylhexoside | – | Flavonoids | C25H24O14 | 549.12388 | 3 |
| M379T524 | 8.71 | 379.1747 | ND | Niveusin C or Hydroxyleptocarpin | – | Sesquiterpenoids | C20H26O7 | 379.17513 | 3 |
| M274T582 | 9.68 | 273.0759 | 255.0655; 163.0392; 137.0234 | Butein | CHEBI:3237 | Flavonoids | C15H12O5 | 273.07574 | 2 |
| M409T617 | 10.28 | 409.1862 | ND | 3-O-Methylniveusin A | CID: 131752540 | Sesquiterpenoids | C21H28O8 | 409.18569 | 3 |
Rt and m/z measured with the raw data files. Only the [M + H]+ ion was considered as it was the most abundant ion in each acquired MS spectrum.
MS/MS fragmentation data from data dependent scan in CID mode at a 35% normalized collision energy value; ND: spectrum was not acquired.
Level of metabolite identification (Sumner et al., 2007).
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