Stable isotope standard for analytical research and method development.
- Module Type
- Stable Isotope Standards
- Category
- Metabolites
- CAS
- 66148-15-0
- Unlabeled CAS
- 59-67-6
- PubChem CID
- 12198448
- Molecular Formula
- C6HD4NO2
- Molecular Weight
- 127.13
AI Isotope Property & Application AnalysisShowHide
Isotope Summary
- Labels
- D4
- Labeled atoms
- 4
- Isotope positions
- Confirmed in structure
- Calculation reliability
- High, based on explicit isotope structure
Mass & MS Parameters
- Unlabeled exact mass
- 123.032028 Da
- Labeled exact mass
- 127.057135 Da
- Exact mass shift
- 4.025107 Da
- Nominal mass shift
- 4
| Ion | m/z | Status |
|---|---|---|
| [M+H]+ | 128.064412 | Theoretical |
| [M+Na]+ | 150.046353 | Theoretical |
| [M+NH4]+ | 145.090958 | Theoretical |
| [M-H]- | 126.049859 | Theoretical |
Label Stability
- Overall
- Low risk
- Calculation reliability
- Medium, some information should be confirmed
- Carbon-bound deuterium is evaluated by local chemical environment; isotope effects should still be checked experimentally.
Internal Standard Suitability
- Rating
- High
- Chromatographic similarity
- Possible isotope effect
- Natural isotope overlap
- Low
- Exact mass separation is 4.025107 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.
GC-MS Internal Standard 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 D4, with an exact mass shift of 4.025107 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.