Partovi Fariba, Mikkilä Joona, Iyer Siddharth, Mikkilä Jyri, Kontro Jussi, Ojanperä Suvi, Shcherbinin Aleksei, Rissanen Matti
Karsa Ltd., A. I. Virtasen aukio 1, 00560 Helsinki, Finland.
Aerosol Physics Laboratory, Physics Unit, Faculty of Engineering and Natural Sciences, Tampere University, 33720 Tampere, Finland.
ACS Omega. 2025 May 23;10(21):21324-21333. doi: 10.1021/acsomega.4c11287. eCollection 2025 Jun 3.
This study explores pesticide detection with diverse ionization reagents by employing Multischeme chemical IONization inlet (MION) in conjunction with high-resolution Orbitrap mass spectrometry (MS). Various ionization schemes, specifically charging by Br and O in negative polarity, and by HO and CHOH in positive polarity, were investigated. The findings build on our previous work concerning pesticide detection using multischeme ionization and further demonstrate the effectiveness of the MION-MS methodology for detecting pesticides from complex standard mixtures and fruit extracts. The method successfully detected 136 compounds at a concentration of 10 ng/mL, and 447 at a concentration of 100 ng/mL, from standard solutions containing altogether 651 pesticides. The analysis of 10 fruit extracts revealed detections comparable to those obtained with validated methods. Subsequent molecular modeling provided insight into product identities observed when using protonated acetone as a reagent ion, which revealed that fragmentation into protonated pesticide and neutral acetone is energetically favored over decomposition to pesticide and protonated acetone (reactants). The current study amply underscores the versatility of the MION-MS methodology in seamlessly transitioning between different reagent ions in both polarities, enabling detection of a wider range of chemical compounds than with any single-ion-scheme instrument.
本研究通过将多模式化学电离进样口（MION）与高分辨率轨道阱质谱（MS）联用，探索使用多种电离试剂进行农药检测。研究了各种电离模式，特别是在负极性下通过Br和O进行电荷化，以及在正极性下通过HO和CHOH进行电荷化。这些发现基于我们之前关于使用多模式电离进行农药检测的工作，并进一步证明了MION-MS方法在从复杂标准混合物和水果提取物中检测农药方面的有效性。该方法成功地从总共含有651种农药的标准溶液中检测到浓度为10 ng/mL的136种化合物，以及浓度为100 ng/mL的447种化合物。对10种水果提取物的分析显示，检测结果与经过验证的方法相当。随后的分子建模深入了解了使用质子化丙酮作为试剂离子时观察到的产物特性，结果表明，分解为质子化农药和中性丙酮在能量上比分解为农药和质子化丙酮（反应物）更有利。当前的研究充分强调了MION-MS方法在两种极性下在不同试剂离子之间无缝转换的通用性，与任何单离子模式仪器相比，能够检测更广泛的化合物。
