Compound | Molecular formula | Expected m/z | Observed m/z | Mass error (ppm) | RT (min) | Fragment ions (relative intensity, %) |
---|---|---|---|---|---|---|
SyA | C9H10O5 | 197.0455 | 197.0457 | 1.01 | 3.3027 | 135.04504 (100%), 153.05786 (31.6%), 162.83853 (26.5%), 61.98833 (25.3%) |
GaA | C7H6O5 | 169.0142 | 169.0144 | 1.18 | 3.4643 | 169.01404 (100%), 168.88683 (15.4%), 125.02482 (8.8%), 122.89381 (2.7%) |
BeA | C7H6O2 | 121.0295 | 121.0305 | 8.26 | 7.3001 | 121.02959 (100%), 77.04009 (10.4%), 77.05341 (0.8%) |
PrA | C7H6O4 | 153.0193 | 153.0193 | 0 | 7.7071 | 153.01918 (100%), 109.02876 (6.1%) |
CaA | C9H8O4 | 179.0350 | 179.0352 | 1.12 | 7.7366 | 179.03502 (100%), 135.04532 (12.9%) |
Iso | C21H20O12 | 463.0882 | 463.0877 | − 1.08 | 8.5514 | 463.08813 (100%), 301.03839 (3.6%), 193.01373 (1.9%) |
Rut | C27H30O16 | 609.1461 | 609.1469 | 1.31 | 9.2957 | 609.14612 (100%), 300.02649 (3.7%) |
FeA | C10H10O4 | 193.0506 | 193.0508 | 1.04 | 10.0027 | 193.05028 (100%), 134.03656 (4.7%) |
Ast | C21H20O11 | 447.0933 | 447.0937 | 0.89 | 10.9455 | 447.0921 (100%), 285.03876 (3.7%) |
Que | C15H10O7 | 301.0354 | 301.0353 | − 0.33 | 13.7901 | 301.03534 (100%), 300.99191 (5.2%) |