Stable isotope standard for analytical research and method development.
- Module Type
- Stable Isotope Standards
- Category
- Drugs & TDM
- CAS
- 1217685-27-2
- Unlabeled CAS
- 164656-23-9
- PubChem CID
- 46781440
- Molecular Formula
- C21[13C]6H30F6N2O2
- Molecular Weight
- 534.5
AI Isotope Property & Application AnalysisShowHide
Isotope Summary
- Labels
- 13C6
- Labeled atoms
- 6
- Isotope positions
- Partially confirmed in structure
- Calculation reliability
- Medium, some information should be confirmed
Mass & MS Parameters
- Unlabeled exact mass
- 528.221148 Da
- Labeled exact mass
- 534.241277 Da
- Exact mass shift
- 6.020129 Da
- Nominal mass shift
- 6
| Ion | m/z | Status |
|---|---|---|
| [M+H]+ | 535.248553 | Theoretical |
| [M+Na]+ | 557.230495 | Theoretical |
| [M+NH4]+ | 552.2751 | Theoretical |
| [M-H]- | 533.234 | Theoretical |
Label Stability
- Overall
- Low risk
- Calculation reliability
- Medium, some information should be confirmed
- Skeleton-bound 13C/15N labels are generally non-exchangeable under normal analytical handling.
Internal Standard Suitability
- Rating
- High
- Chromatographic similarity
- Expected high similarity
- Natural isotope overlap
- Low
- Exact mass separation is 6.020129 Da; MS channel separation should be verified in the final method.
- The unlabeled parent mass was derived from the isotope structure because a curated parent structure was not matched.
- Overall suitability: High.
Recommended Applications
LC-MS/MS Quantitative Internal Standard is classified as Recommended based on isotope mapping, mass separation, and label-stability rules.
Isotope Dilution Mass Spectrometry is classified as Recommended based on isotope mapping, mass separation, and label-stability rules.
Metabolic Tracing is classified as Not primary based on isotope mapping, mass separation, and label-stability rules.
Clinical Mass Spectrometry is classified as Possible based on isotope mapping, mass separation, and label-stability rules.
Bioanalytical Method Development is classified as Recommended based on isotope mapping, mass separation, and label-stability rules.
AI Interpretation
This analysis is based on isotope-aware structure data. The compound contains 13C6, with an exact mass shift of 6.020129 Da. Label stability is assessed as Low risk, and internal-standard suitability is High. These results support analytical method development and require experimental validation.
AI-assisted analytical guidance is intended for method-development support. Actual isotope stability, chromatographic behavior, fragmentation and MRM transitions should be experimentally validated.