In the analysis by electrospray (+) of an extract of hemp sprouts put in a polypropylene vial, we found a large contamination of a plastic additive. It was characterized by multiple-stage MSn experiments (MS ÷ MS10 ) and identified as tris(2,4-di-tert-butylphenyl)phosphate, also known with the synonyms F32IRS6B46, oxidized Naugard 524, and others. The MS2 ÷ MS7 spectra are characterized by consecutive eliminations of six isobutene molecules from the tert-butyl moieties, some of them also occurring in the ion source. The first three are calculated to occur preferentially from the ortho positions, whereas eliminations from the para positions are estimated to be less favored at about 5-6 kcal/mol in each step. Once the first three isobutene molecules are eliminated, the remaining three are lost from the tert-butyl moieties in para positions (MS5 ÷ MS7 ), yielding protonated triphenylphosphate, whose structure has been confirmed by the MS2 spectrum of triphenylphosphate standard: the latter spectrum is almost superimposable with the MS8 spectrum of the analyte under investigation. MS8 and MS9 spectra show main losses of water and C6 H4 molecules. The MS10 spectrum of precursor ions at m/z 215 shows the gas-phase addition of water and methanol and ions at m/z 168, attributable to the loss of a phosphorus oxide radical. Density functional theory (DFT) calculations (Becke 3LYP [B3LYP] 6-311+G(2d,2p)) have been used to evaluate structure and stability of different ionic and neutral species involved in the decomposition pathways and to calculate thermochemical data of the decomposition reactions. This multistep mass analysis combined with theoretical calculations resulted to be particularly useful and effective, yielding chemical, thermochemical, and mechanistic data of significant utility in the structural characterization and identification of the unknown analyte as well as to define its gas-phase reactivity under a multistep low-energy collision-induced dissociation regime.

中文翻译：

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塑料添加剂的表征：从MS到MS10多步质量分析和磷酸三（2,4-二叔丁基苯基）酯的理论计算。

通过电喷雾（+）分析放入聚丙烯小瓶中的大麻苗提取物，我们发现大量的塑料添加剂受到污染。通过多级MSn实验（MS÷MS10）对其进行了表征，并鉴定为磷酸三（2,4-二叔丁基苯基）磷酸酯，也被称为同义词F32IRS6B46，氧化的Naugard 524等。MS2÷MS7光谱的特征是从叔丁基部分连续消除六个异丁烯分子，其中一些也发生在离子源中。计算出前三个优先从邻位发生，而估计从对位去除在每个步骤中约5-6 kcal / mol较不受欢迎。一旦消除了前三个异丁烯分子，其余三个从对位（MS5÷MS7）的叔丁基部分丢失，得到质子化的磷酸三苯酯，其结构已通过磷酸三苯酯标准品的MS2光谱确认：后者的光谱几乎与分析物的MS8光谱重叠在调查中。MS8和MS9光谱显示水和C6 H4分子的主要损失。m / z 215处前体离子的MS10光谱显示，由于磷氧化物自由基的损失，气相添加了水和甲醇以及m / z 168处的离子。密度泛函理论（DFT）计算（Becke 3LYP [B3LYP] 6-311 + G（2d，2p））已用于评估分解途径中涉及的不同离子和中性物质的结构和稳定性，并计算了该化合物的热化学数据。分解反应。