Table 1.
Primary features. Average compensation voltage (COV) and relative standard deviation (RSD) are based on 10 samples from the CPROBE cohort
| Feature | Stage 5 | m/z | tM/min | COV | Metlin hits (selection) | |
|---|---|---|---|---|---|---|
| Average/V | RSD/% | (number of hits, [Adduct], mass accuracy) | ||||
| A | down | 266.85 | 1.84 | −24.9 | −1.1 | No hits |
| B | down | 586.30 | 3.06 | −10.74 | −0.9 | 9 hits |
| C28H39N7O7 ([M+H], 10 ppm) – peptide, e.g. Phe Arg Tyr Tyr | ||||||
| C28H44N2O8S ([M+NH4], 18 ppm) – leukotriene F4 | ||||||
| C34H36N2O6 ([M+NH4], 23 ppm): y-morphine | ||||||
| C | down | 602.28 | 3.14 | −9.87 | −5.9 | 7 hits |
| C29H39N5O9 ([M+H], 4 ppm): peptide, e.g. Gly Lys Tyr Tyr | ||||||
| C33H36N4O6 [M+NH4], 29 ppm): bilirubin | ||||||
| C26H32N8O8 ([M+NH4], 19 ppm): Asp His Trp Gln | ||||||
| D | up | 232.98 | 2.39 | −18.18 | −2.6 | No hits |
| E | up | 386.70 | 2.1 | −22.1 | −0.6 | No hits |
| F | up | 842.59 | 3.78 | −1.1 | −56.0 | 18 hits [M+H]+, 30 hits [M+NH4]+, 40 hits [M+Na]+ |
| C49H80NO8P ([M+H, 25 ppm): PE_44:9 | ||||||
| C46H84NO10P ([M+H], 0 ppm: PS_40:3 | ||||||
| C46H81O10P ([M+NH4], 0 ppm: PG_40:5 | ||||||
| C47H83NO8P ([M+Na], 27 ppm): PC 39:6 or PC_O-18:0/22:6 | ||||||