Authors: Daniel Quiroz(1), Jessica Coopestone(1,2)
Affilliations:
-
$1$ Horticulture and Crop Science Department, Ohio State University, USA -
$2$ Food and Science Department, Ohio State University, USA
This repository host the targeted integration of metabolomics data reported in Bilbrey et al. (2022).
The targeted integration is conducted using ms-mint. Compound identification was conducted by comparison of samples against authentic standards, as well as using public availables MS/MS in GNPS.
More details about the in-house MS/MS library can be found at PhenolicsDB, while a representative GNPS molecular network can be found in this repository.
Briefly, we collected full scan data (
You can find the detailed analysis notebook here.
## peak_label mz_mean mz_width rt intensity_threshold
## 1 4-Hydroxybenzaldehyde 121.0294794 10 150 1000
## 2 3,4 dihydroxybenzoic acid 153.0193087 10 112 1000
## 3 3,5-dihydroxybenzoic acid 153.0193087 10 112 1000
## 4 Protocatechiuc acid 153.0193087 10 112 1000
## 5 2,4,6- Trihydroxybenzaldehyde 153.0193087 10 159 1000
## 6 p-Coumaric acid 163.04004 10 163 1000
## 7 Quercetin 301.0353 10 217 1000
## 8 Chlorogenic acid 353.08778 10 135 1000
## 9 Cyanidin-3-O-rutinoside 594.1589 10 136 1000
## 10 Rutin 609.14608 10 166 1000
## 11 (−)-Epicatechin 289.07173 10 147 1000
## 12 8-hydroxy Kaempferol 301.03535 10 210 1000
## 13 phloridzin 435.12964 10 192 1000
## 14 Quercitrin 447.09326 10 183 1000
## 15 Kaempferol-3-glucoside 447.09326 10 183 1000
## 16 quercetin-3-O-glucoside 463.08817 10 169 1000
## 17 2α-Hydroxyursolic Acid 471.3479 10 373 1000
## 18 Procyanidin B1 577.1351 10 154 1000
## 19 Procyanidin B2 577.1351 10 140 1000
## 20 Kaempferol 3-O-β-rutinoside 593.1511 10 177 1000
## 21 Isorhamnetin-3-O-β-D-Rutinoside 623.1617 10 179 1000
## 22 malic acid 133.01422 10 30 1000
## 23 D-(+)-glucose 179.056 10 19 1000
## 24 quinic acid 191.05608 10 20 1000
## 25 (+)-Catechin 289.07173 10 135 1000
## peak_label mz_mean mz_width rt intensity_threshold
## 1 trans-3-coumaric acid 165.05464 10 177 1000
## 2 Ellagic acid 303.0135672 10 171 1000
## 3 Quercetin 303.0499 10 216 1000
## 4 Chlorogenic acid 355.10238 10 134 1000
## 5 Cyanidin-3-O-rutinoside 596.1735 10 135 1000
## 6 Rutin hydrate 611.16068 10 167 1000
## 7 (−)-Epicatechin 291.08633 10 148 1000
## 8 phloridzin 437.14424 10 191 1000
## 9 quercitrin 449.10786 10 182 1000
## 10 Kaempferol-3-glucoside 449.10786 10 182 1000
## 11 quercetin-3-O-galactoside 465.10277 10 169 1000
## 12 2α-Hydroxyursolic Acid 473.3625 10 408 1000
## 13 Procyanidin B1 579.1497 10 126 1000
## 14 Procyanidin B2 579.1497 10 140 1000
## 15 Isorhamnetin-3-O-β-D-Rutinoside 625.1763 10 178 1000
## 16 procyanidyn c1 867.2131 15 149 1000
## 17 D-sorbitol 183.0863 10 20 1000
## 18 (+)-Catechin 291.08633 10 135 1000
