Compound | Molecular formula | Expected m/z | Observed m/z | Mass error (ppm) | RT (min) | Fragment ions (relative intensity, %) |
---|---|---|---|---|---|---|
BeA | C7H6O2 | 121.0295 | 121.0294 | − 0.83 | 7.3186 | 121.02985 (100%), 77.04045 (14.2%), 82.49994 (1.9%) |
PrA | C7H6O4 | 153.0193 | 153.0194 | 0.65 | 7.9276 | 153.01923 (100%), 153.04488 (3.3%), 109.02855 (2.6%) |
GaA | C7H6O5 | 169.0142 | 169.0145 | 1.77 | 3.4645 | 169.01408 (100%), 125.02387 (3.3%), 61.7975 (2.5%) |
CaA | C9H8O4 | 179.0350 | 179.0351 | 0.56 | 7.6609 | 179.03479 (100%), 135.04578 (5.3%) |
Sco | C10H8O4 | 191.0350 | 191.0350 | 0 | 9.9880 | 191.03455 (100%), 176.01178 (9.3%), 147.02908 (3.5%) |
Epi | C15H14O6 | 289.0718 | 289.0678 | − 13.84 | 2.2628 | 243.0616 (100%), 289.06708 (41.6%), 244.06404 (12.5%) |
Que | C15H10O7 | 301.0354 | 301.0356 | 0.66 | 13.8163 | 301.03537 (100%), 178.99699 (6.5%), 151.00305 (4.4%), 63.02433 (2.1%) |
ChA | C16H18O9 | 353.0878 | 353.0865 | − 3.8 | 6.7420 | 191.05605 (100%), 192.05885 (8.7%) |
Iso | C21H20O12 | 463.0882 | 463.0903 | 4.53 | 8.6035 | 463.08832 (100%), 301.03555 (3%) |
Rut | C27H30O16 | 609.1461 | 609.1478 | 2.79 | 8.9101 | 609.14642 (100%), 609.18945 (9%), 300.02475 (2.2%) |
Ast | C21H20O11 | 447.0933 | 447.0942 | − 2.01 | 10.6400 | 447.0932 (100%), 285.0388 (18.98%), 449.0994 (8.2%) |