American–European (Corylus americana × Corylus avellana) hazelnut hybrids are being developed for the Midwest-growing region of the United States. However, an inadequate understanding of the compounds that impact the consumer acceptance of hazelnuts limits breeding programs. Nontargeted liquid chromatography/mass spectrometry (LC/MS) chemical profiles of 12 roasted hybrid hazelnut samples and the corresponding consumer flavor liking scores were modeled by orthogonal partial least squares with good fit and predictive ability (R²Y > 0.9, Q² > 0.9) to identify compounds that impact nut liking. The five most predictive compounds (1–5) were negatively correlated to flavor liking, selected as putative markers, purified by multidimensional preparative LC/MS, structurally elucidated (nuclear magnetic resonance, MS), quantified, and validated for sensory relevance. Compound 1 was identified as 1″-O-3′-b-glucofuranosyl-1′-O-1-b-glucofuranosyl-(2,6-dihydroxyphenyl)-ethan-4-one. Compounds 2 and 4 were identified as rotamers of 2-(3-hydroxy-2-oxoindolin-3-yl) acetic acid 3-O-6′-galactopyranosyl-2″-(2″oxoindolin-3″yl) acetate, whereas compounds 3 and 5 were identified as rotamers of 1″-O-1′-b-glucofuranosyl-9-O-6′-b-glucopyranosyl-2″-(2″-oxoindolin-3″yl) acetate. Sensory evaluation determined that all compounds were characterized by bitterness and/or astringency. The sensory threshold values of compounds 1–5 were determined to be below the concentrations reported in 91, 83, 41, 25, and 41% of all 12 hybrid hazelnut samples, respectively, indicating they contributed to aversive flavor attributes.

中文翻译：

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使用非靶向 LC/MS 分析鉴定影响消费者对美国-欧洲榛子杂交品种口味喜好的化合物

美洲榛子（Corylus americana × Corylus avellana）杂交榛子正在为美国中西部种植区开发。然而，对影响消费者接受榛子的化合物了解不够，限制了育种计划。通过正交偏最小二乘法对 12 个烤杂榛子样品的非靶向液相色谱/质谱 (LC/MS) 化学特征和相应的消费者风味喜好评分进行建模，具有良好的拟合度和预测能力（R ² Y > 0.9，Q ² > 0.9） ）来识别影响坚果喜好的化合物。五种最具预测性的化合物 ( 1 – 5 ) 与风味喜好呈负相关，被选为推定标记，通过多维制备型 LC/MS 纯化、结构阐明（核磁共振，MS）、量化并验证感官相关性。化合物1被鉴定为1''-O-3'- b-呋喃葡萄糖基-1'-O-1- b-呋喃葡萄糖基-(2,6-二羟基苯基)-乙烷-4-酮。化合物2和4被鉴定为2-(3-羟基-2-氧吲哚啉-3-基)乙酸3-O-6'-吡喃半乳糖基-2"-(2"氧吲哚啉-3"基)乙酸酯的旋转异构体，而化合物3和5被鉴定为1″-O-1′- b-呋喃葡萄糖基-9-O-6′- b-吡喃葡萄糖基-2″-(2″-氧吲哚啉-3″基)乙酸酯的旋转异构体。感官评价确定所有化合物都具有苦味和/或涩味的特征。经测定，化合物1 – 5的感官阈值分别低于所有 12 个混合榛子样品中 91%、83%、41%、25% 和 41% 报告的浓度，表明它们导致令人厌恶的风味属性。