Table 2. Comparisons between the authentic preparations and two target compounds in the urine of the NPC patient.
| (A) Retention time | |||||
|---|---|---|---|---|---|
| Compound | Sample | Retention time (min) | |||
| 3β-Sulfooxy-7β-hydroxy-5-cholen-24-oic acid | Authentic | 17.43 | |||
| Urine | 17.37 | ||||
| 3β-Sulfooxy-7-oxo-5-cholen-24-oic acid | Authentic | 19.49 | |||
| Urine | 19.45 | ||||
| (B) ESI-mass spectra | |||||
| Compound | Theoretical mass of deprotonated molecules (m/z) | Sample | Observed mass of deprotonated molecules (m/z) | Difference from theoretical mass (Δmmu) | Difference from theoretical mass (ppm) |
| 3β-Sulfooxy-7β-hydroxy-5-cholen-24-oic acid | 469.2260 | Authentic | 469.2268 | −0.81 | 1.726 |
| Urine | 469.2268 | 0.78 | 1.662 | ||
| 3β-Sulfooxy-7-oxo-5-cholen-24-oic acid | 467.2104 | Authentic | 467.2113 | 0.85 | 1.820 |
| Urine | 467.2111 | 0.70 | 1.498 | ||
| (C) Product ion spectra | |||||
| Precursor ion (m/z) | Theoretical mass of HSO4− (m/z) | Sample | Observed mass of product ion (m/z) | Difference from theoretical mass (Δmmu) | Difference from theoretical mass (ppm) |
| 469.23 | 96.9601 | Authentic | 96.9607 | 0.57 | 5.879 |
| Urine | 96.9607 | 0.56 | 5.776 | ||
| 467.21 | 96.9601 | Authentic | 96.9607 | 0.59 | 6.085 |
| Urine | 96.9607 | 0.56 | 5.776 | ||