RECETOX Exposome HR-[ESI]-MS library

The RECETOX Mass Spectrum Reference Libraries is a collection of MS spectra collected from authentic compounds. Each Library comprises the spectra in MSP format. The collection is shared under terms & conditions of CC-BY-NC. The RECETOX Exposome Pesticide HR-[ESI]-MS library is a collection of pesticides obtained from Restek Corporation. The RECETOX Exposome Pharmaceutical HR-[ESI]-MS library is a collection of pharmaceuticals selected from Prestwick Chemical Libraries. Compounds were analyzed by liquid chromatography coupled to a Thermo Scientific™ Orbitrap Fusion™ Tribrid™ Mass Spectrometer. Reversed-phase chromatography was performed using a pentabromobenzyl column. Tandem mass spectra were acquired via data-dependent acquisition with higher energy C-trap dissociation and real-time collision energy optimization for positive and negative mode electrospray ionization. The scan range was 85-1275 m/z with MS1 collected at 120K and MS2 at 60K resolving power.RECETOX质谱参考库（RECETOX Mass Spectrum Reference Libraries）是一套收录纯品化合物质谱谱图的数据集。每个子库均采用MSP格式存储谱图数据，本数据集遵循CC-BY-NC（知识共享署名-非商业性使用许可）协议条款进行共享。其中，RECETOX暴露组农药高分辨电喷雾质谱库（RECETOX Exposome Pesticide HR-[ESI]-MS library）收录了从Restek公司（Restek Corporation）获取的农药类化合物；RECETOX暴露组药物高分辨电喷雾质谱库（RECETOX Exposome Pharmaceutical HR-[ESI]-MS library）收录了从Prestwick化学库（Prestwick Chemical Libraries）中筛选得到的药物类化合物。所有化合物均通过液相色谱联用赛默飞世尔科技（Thermo Scientific™）Orbitrap Fusion™ Tribrid™ 质谱仪完成分析。色谱分离采用反相液相色谱模式，使用五溴苄基柱（pentabromobenzyl column）进行。串联质谱采用数据依赖采集模式，搭配高能C阱解离（higher energy C-trap dissociation）技术，并针对正、负模式电喷雾电离（electrospray ionization）实现碰撞能量实时优化。扫描范围设置为85~1275 m/z，其中MS1谱图的分辨率为120K，MS2谱图的分辨率为60K。