No | RT | Formula | Proposed Compound | [M + H]+ (m/z) | Measured MS | Calculated MS | ∆MS | MS/MS (m/z) | MS error (ppm) |
---|---|---|---|---|---|---|---|---|---|
1 | 1.423 | C10H13N5O4 | 2′-Deoxyguanosine | 268.1045 | 267.0968 | 267.0972 | − 0.0004 | 152, 135, 117, 110, 99, 93, 73, 55 | − 1.49 |
2 | 1.0623 | C5H12NO2 | Trimethylammonioacetate | 118.0958 | 117.0878 | 117.0879 | − 0.0001 | 59, 58, 56, 42 | − 0.85 |
3 | 1.508 | C6H13NO2 | L-leucine | 132.1070 | 131.0991 | 131.0989 | − 0.0002 | 86, 69, 44 | − 1.52 |
4 | 1.635 | C9H7NO | Oxyquinoline | 146.0608 | 145.0528 | 145.0535 | − 0.0007 | 118, 117, 101, 91, 77, 75, 51, 39 | − 1.68 |
5 | 2.831 | C10H13N5 | Isopentenyl adenine | 204.1247 | 203.1171 | 203.1175 | − 0.0004 | 148, 137, 136, 119, 94, 69 | − 1.96 |
6 | 5.681 | C15H19N3O3 | Imazethapyr | 290.1504 | 289.1425 | 289.1426 | − 0.0001 | 245,177,133,106,86 | − 0.34 |
7 | 17.86 | C20H32O5 | PGD2 | 353.2317 | 352.2250 | 352.2244 | 0.0006 | 335, 299, 215, 81, 55 | 2.34 |
8 | 22.82 | C18H39NO3 | Phytosphingosine | 318.3008 | 317.2930 | 317.2937 | − 0.0007 | 282, 252, 121, 95, 81, 60, 30 | − 2.2 |
9 | 23.63 | C20H32O4 | Hepoxilin B3 | 337.2379 | 336.2301 | 336.2305 | − 0.0004 | 235, 205, 85, 57 | − 0.75 |
10 | 24.88 | C29H38O8 | Lucidenic acid D | 515.2641 | 514.2567 | 514.2567 | 0.0000 | 479, 419, 391, 285, 235, 151, 55 | 0.00 |
11 | 37.453 | C7H7NO | Benzamide | 122.0598 | 121.0528 | 121.0525 | 0.0003 | 105, 94, 79, 77, 51, 44 | 4.9 |