B-001

Benzoylecgonine-d₃ solution

100 μg/mL in methanol, ampule of 1 mL, certified reference material, Cerilliant^®

• Synonym(s): Benzoylecgonine-N-methyl-d₃ solution
• Empirical Formula (Hill Notation): C₁₆D₃H₁₆NO₄
• CAS Number: 115732-68-8
• Molecular Weight: 292.34
• EC Number: 200-659-6
• MDL number: MFCD00058542
• UNSPSC Code: 41116107
• PubChem Substance ID: 329773089
• NACRES: NA.24

Properties

• grade: certified reference material
• Quality Level: 300
• form: liquid
• feature: SNAP-N-SPIKE^®, SNAP-N-SHOOT^®
• packaging: ampule of 1 mL
• manufacturer/tradename: Cerilliant^®
• drug control: Narcotic Licence Schedule A (Switzerland); estupefaciente (Spain); Decreto Lei 15/93: Tabela IB (Portugal)
• concentration: 100 μg/mL in methanol
• technique(s): gas chromatography (GC): suitable; liquid chromatography (LC): suitable
• application(s): forensics and toxicology
• format: single component solution
• mass shift: M+3
• shipped in: wet ice
• storage temp.: −20°C
• SMILES string: [2H]C([2H])([2H])N1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(O)=O
• InChI: 1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1/i1D3
• InChI key: GVGYEFKIHJTNQZ-GZBWLTEMSA-N

Description

General description

A stable-labeled internal standard suitable for isotope dilution methods or benzoylecgonine testing in urine, saliva, blood, or hair by GC/MS or LC/MS for applications in clinical toxicology, urine drug testing, pain prescription monitoring or forensic analysis. Benzoylecgonine is the primary metabolite of cocaine and a major biomarker for determination of cocaine use.

Application

• Mass Spectrometry Internal Standard: Benzoylecgonine-d₃ is utilized as a robust internal standard in mass spectrometry to enhance the accuracy and precision of quantitative analysis of cocaine metabolites in clinical toxicology studies, providing crucial data for forensic and clinical applications (Handley et al., 2019).


• Forensic Toxicology Research: The application of Benzoylecgonine-d₃ in gas chromatography-mass spectrometry (GC-MS) underscores its value in the forensic analysis of cocaine and its metabolites in biological samples, offering reliable quantification essential for legal and medical investigations (Fleming et al., 2010).


• LC-MS/MS Quantitative Analysis: Benzoylecgonine-d₃ serves as a critical component in developing validated LC-MS/MS methodologies for drug testing, ensuring the traceability and reproducibility required in doping control and therapeutic drug monitoring (Lin et al., 2001).


• Pharmacokinetic Studies: The use of stable isotope-labeled Benzoylecgonine-d₃ enables detailed pharmacokinetic studies, helping to understand the metabolism of cocaine and assess the impact of various physiological and pathological conditions on drug metabolism (Lin et al., 2001).


• Drug Metabolism Analysis: In forensic science, Benzoylecgonine-d₃ is crucial for developing sensitive and selective analytical methods for detecting and quantifying cocaine use, supporting both clinical diagnostics and legal proceedings (Hall et al., 1999).

Legal Information

CERILLIANT is a registered trademark of Merck KGaA, Darmstadt, Germany

Snap-N-Shoot is a registered trademark of Cerilliant Corporation

Snap-N-Spike is a registered trademark of Merck KGaA, Darmstadt, Germany

Safety Information

• Pictograms: GHS02,GHS06,GHS08
• Signal Word: Danger
• Hazard Statements: H225 - H301 + H311 + H331 - H370
• Precautionary Statements: P210 - P233 - P280 - P301 + P310 - P303 + P361 + P353 - P304 + P340 + P311
• Hazard Classifications: Acute Tox. 3 Dermal - Acute Tox. 3 Inhalation - Acute Tox. 3 Oral - Flam. Liq. 2 - STOT SE 1
• Storage Class Code: 3 - Flammable liquids
• WGK: WGK 2
• Flash Point(F): 49.5 °F - closed cup
• Flash Point(C): 9.7 °C - closed cup