Article(id=1153986588875940601, tenantId=1146029695717560320, journalId=1149652044408987649, issueId=1153986579971429187, articleNumber=null, orderNo=null, doi=10.19812/j.cnki.jfsq11-5956/ts.20241219001, pmid=null, cstr=null, oa=null, hot=null, price=null, onlineType=0, articleFormat=0, articleType=null, articleTypeStr=null, receivedDate=1734537600000, receivedDateStr=2024-12-19, revisedDate=null, revisedDateStr=null, acceptedDate=null, acceptedDateStr=null, onlineDate=1753061442821, onlineDateStr=2025-07-21, pubDate=1740412800000, pubDateStr=2025-02-25, doiRegisterDate=null, doiRegisterDateStr=null, onlineIssueDate=1753061442821, onlineIssueDateStr=2025-07-21, onlineJustAcceptDate=null, onlineJustAcceptDateStr=null, onlineFirstDate=null, onlineFirstDateStr=null, sourceXml=null, magXml=null, createTime=1753061442821, creator=13701087609, updateTime=1753061442821, updator=13701087609, issue=Issue{id=1153986579971429187, tenantId=1146029695717560320, journalId=1149652044408987649, year='2025', volume='16', issue='4', pageStart='1', pageEnd='320', issueExtLink='null', onlineDate='null', pubDate='null', beforeIssueId=null, nextIssueId=null, price=null, status=1, issueComplete=1, articleOrder=1, issueType=-1, specialIssue=0, createTime=1753061440699, creator=13701087609, updateTime=1758783495950, updator=13701087609, preIssue=null, nextIssue=null, ext={EN=IssueExt(id=1177986619249406427, tenantId=1146029695717560320, journalId=1149652044408987649, issueId=1153986579971429187, language=EN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=), CN=IssueExt(id=1177986619249406428, tenantId=1146029695717560320, journalId=1149652044408987649, issueId=1153986579971429187, language=CN, specialIssueTitle=, coverIllustrator=null, specialIssueEditor=, specialIssueAbout=)}, issueFiles=null}, startPage=264, endPage=271, ext={EN=ArticleExt(id=1153986589433783043, articleId=1153986588875940601, tenantId=1146029695717560320, journalId=1149652044408987649, language=EN, title=Rapid identification of the components in Liubao tea based on ultra performance liquid chromatography-tandem quadrupole electrostatic field orbital trap mass spectrometry, columnId=1151895321388347923, journalTitle=Journal of Food Safety & Quality, columnName=Food Analysis and Detection, runingTitle=null, highlight=null, articleAbstract=
Objective To establish ultra performance liquid chromatography-tandem quadrupole electrostatic field orbital trap mass spectrometry (UPLC-Q-Orbitrap) and use various data analysis methods to quickly identify the chemical composition of Liubao tea. Methods A Thermo Scientific Hypersil GOLD aQ (2.1 mm×100 mm, 1.9 μm) counm was used with 0.1% formic acid-acetonitrile solution (A) and 0.1% formic acid-water solution (B) as the mobile phase in a gradient elution mode. Detection of chemical components in Liubao tea by positive and negative ion mode of electrostatic spray ion source combined with electrostatic field orbital trap detector. Based on accurate mass to charge ratio data from primary high-resolution mass spectrometry, fragment ions from secondary high-resolution mass spectrometry, Thermo Scientific mzCloud network database, Thermo Scientific high-resolution mass spectrometry database for traditional Chinese medicine components, and relevant literature reports, identify the chemical components. Results Rapid analysis was conducted on the chemical components of Liubao tea, and a total of 36 kinds of compounds were identified, included 3 kinds of amino acid compounds, 3 kinds of phenolic compounds, 16 kinds of flavonoids, 1 kinds of lignin compound, 4 kinds of alkaloids, 1 kinds of terpenoid compound, 2 kinds of coumarins, 4 kinds of organic acid compounds, and 2 kinds of other compounds. Conclusion This study apply UPLC-Q-Orbitrap database to analyze the composition of Liubao tea, which can provide scientific basis for further study on the efficacy and flavor substance basis of Liubao tea.
, correspAuthors=Kai-Rou XU, authorNote=null, correspAuthorsNote=null, copyrightStatement=null, copyrightOwner=null, extLink=null, articleAbsUrl=null, sourceXml=null, magXml=null, pdfUrl=null, pdf=null, pdfFileSize=null, pdfExtLink=null, richHtmlUrl=null, mobilePdfUrl=null, reviewReport=null, pdfFirstPage=null, abstractGraph=null, abstractGraphContent=null, abstractVideo=null, citation=null, cebUrl=null, magXmlContent=null, mapNumber=null, authorCompany=null, fund=null, authors=null, authorsList=Zhen BAN, Kai-Rou XU), CN=ArticleExt(id=1153986621075612403, articleId=1153986588875940601, tenantId=1146029695717560320, journalId=1149652044408987649, language=CN, title=基于超高效液相色谱-串联四极杆静电场轨道阱质谱法对六堡茶中化学成分进行快速鉴定, columnId=1151895321958773274, journalTitle=食品安全质量检测学报, columnName=食品分析与检测, runingTitle=null, highlight=null, articleAbstract=
目的 建立超高效液相色谱-串联四极杆静电场轨道阱质谱法(ultra performance liquid chromatography-tandem quadrupole electrostatic field orbital trap mass spectrometry, UPLC-Q-Orbitrap)与多种数据解析方式对六堡茶化学成分进行快速鉴定。方法 采用Thermo Scientific Hypersil GOLD AQ (2.1 mm× 100 mm, 1.9 μm)色谱柱, 在流动相A: 0.1%甲酸-水; 流动相B: 0.1%甲酸-乙腈中进行梯度洗脱; 以电喷雾离子源搭配静电场轨道阱检测器正负离子模式对六堡茶中的化学成分进行检测。根据一级高分辨率质谱精确质荷比数据、二级高分辨率质谱碎片离子、Thermo Scientific mzCloud网络数据库、Thermo Scientific中药成分高分辨质谱数据库以及相关文献报道, 对化学成分进行鉴定。结果 对六堡茶化学成分进行快速分析, 共鉴定出36种, 包括3种氨基酸, 3种酚, 16种黄酮, 1种木质素, 4种生物碱, 1种萜, 2种香豆素, 4种有机酸, 其他2种。结论 本研究应用UPLC-Q-Orbitrap结合数据库对六堡茶进行成分分析, 可为进一步研究六堡茶的功效、风味物质基础提供了科学依据。
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Chromatograms of total ion current, figureFileSmall=8SiU2OiQRXiQxZ4tCyxzKQ==, figureFileBig=sD2PHucmBTHPi8UCZvRlBA==, tableContent=null), ArticleFig(id=1178002251940507860, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=图1, caption=
总离子流图 注: A. 正离子模式下; B. 负离子模式下。
, figureFileSmall=8SiU2OiQRXiQxZ4tCyxzKQ==, figureFileBig=sD2PHucmBTHPi8UCZvRlBA==, tableContent=null), ArticleFig(id=1178002252007616725, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=EN, label=Fig.2, caption=
High resolution secondary mass spectrometry image of L-phenylalanine, figureFileSmall=CWvCA5T6qgI6K6GBinuy1Q==, figureFileBig=Bdc/+eSQ5bW91WcUAYetcw==, tableContent=null), ArticleFig(id=1178002252074725590, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=图2, caption=
L-苯丙氨酸的高分辨二级离子质谱图, figureFileSmall=CWvCA5T6qgI6K6GBinuy1Q==, figureFileBig=Bdc/+eSQ5bW91WcUAYetcw==, tableContent=null), ArticleFig(id=1178002252141834455, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=EN, label=Fig.3, caption=
High resolution secondary mass spectrometry image of protocatechuic acid, figureFileSmall=BFDzYktxSTHmd7MnaWAPOw==, figureFileBig=xzqiFB3vfbMwnE2nR7Q95Q==, tableContent=null), ArticleFig(id=1178002252204749016, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=图3, caption=
原儿茶酸的高分辨二级离子质谱图, figureFileSmall=BFDzYktxSTHmd7MnaWAPOw==, figureFileBig=xzqiFB3vfbMwnE2nR7Q95Q==, tableContent=null), ArticleFig(id=1178002252267663577, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=EN, label=Fig.4, caption=
High resolution secondary mass spectrometry image of vitexin, figureFileSmall=7LIJGaCY9DyXIJNdYHfxDQ==, figureFileBig=9hSFP0Z9y2jvaJziMIxaXQ==, tableContent=null), ArticleFig(id=1178002252334772442, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=图4, caption=
异牡荆素的高分辨二级离子质谱图, figureFileSmall=7LIJGaCY9DyXIJNdYHfxDQ==, figureFileBig=9hSFP0Z9y2jvaJziMIxaXQ==, tableContent=null), ArticleFig(id=1178002252401881307, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=EN, label=Fig.5, caption=
High resolution secondary mass spectrometry image of 7-hydroxycoumarin, figureFileSmall=y8MGvZ7+GurExzevaZdcbw==, figureFileBig=NtSyPhFJtsXvfI0JCfA66g==, tableContent=null), ArticleFig(id=1178002252456407260, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=图5, caption=
7-羟基香豆素的高分辨二级离子质谱图, figureFileSmall=y8MGvZ7+GurExzevaZdcbw==, figureFileBig=NtSyPhFJtsXvfI0JCfA66g==, tableContent=null), ArticleFig(id=1178002252523516125, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=EN, label=Fig.6, caption=
High resolution secondary mass spectrometry image of gallic acid, figureFileSmall=iRYeXcDBD1hi3eVPvRrcJg==, figureFileBig=jv1Jr7MQjKfbE3g+ptpUPA==, tableContent=null), ArticleFig(id=1178002252586430686, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=图6, caption=
没食子酸的高分辨二级离子质谱图, figureFileSmall=iRYeXcDBD1hi3eVPvRrcJg==, figureFileBig=jv1Jr7MQjKfbE3g+ptpUPA==, tableContent=null), ArticleFig(id=1178002252645150943, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=EN, label=Table 1, caption=
Gradient elution procedure
, figureFileSmall=null, figureFileBig=null, tableContent=
| 时间/min | 流速/(mL/min) | A/% | B/% |
| 0.0 | 0.4 | 95 | 5 |
| 2.0 | 0.4 | 95 | 5 |
| 42.0 | 0.4 | 5 | 95 |
| 46.9 | 0.4 | 5 | 95 |
| 47.0 | 0.4 | 95 | 5 |
| 50.0 | 0.4 | 95 | 5 |
), ArticleFig(id=1178002252741619936, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=表1, caption=
梯度洗脱程序
, figureFileSmall=null, figureFileBig=null, tableContent=
| 时间/min | 流速/(mL/min) | A/% | B/% |
| 0.0 | 0.4 | 95 | 5 |
| 2.0 | 0.4 | 95 | 5 |
| 42.0 | 0.4 | 5 | 95 |
| 46.9 | 0.4 | 5 | 95 |
| 47.0 | 0.4 | 95 | 5 |
| 50.0 | 0.4 | 95 | 5 |
), ArticleFig(id=1178002252812923105, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=EN, label=Table 2, caption=
MS parameters of Orbitrap
, figureFileSmall=null, figureFileBig=null, tableContent=
| 质谱参数 | | 质谱参数 | |
| 鞘气 | 45 arb | 离子传输管温度 | 320 ℃ |
| 辅助气 | 15 arb | 辅助气加热温度 | 350 ℃ |
| 反吹气 | 0 arb | 喷雾电压 | 3.5(KV+)/3.2(KV-) |
| 扫描模式 | Full MS+ ddms2(Top3) | 分辨率 | MS1 70000 FWHM, MS2 17500 FWHM |
| 扫描范围 | m/z 100~1500 Da | 循环次数 | 3 |
| 四极杆隔离窗口 | 1.5 Da | 动态排除时间 | 8 s |
), ArticleFig(id=1178002252875837666, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=表2, caption=
Orbitrap的质谱参数
, figureFileSmall=null, figureFileBig=null, tableContent=
| 质谱参数 | | 质谱参数 | |
| 鞘气 | 45 arb | 离子传输管温度 | 320 ℃ |
| 辅助气 | 15 arb | 辅助气加热温度 | 350 ℃ |
| 反吹气 | 0 arb | 喷雾电压 | 3.5(KV+)/3.2(KV-) |
| 扫描模式 | Full MS+ ddms2(Top3) | 分辨率 | MS1 70000 FWHM, MS2 17500 FWHM |
| 扫描范围 | m/z 100~1500 Da | 循环次数 | 3 |
| 四极杆隔离窗口 | 1.5 Da | 动态排除时间 | 8 s |
), ArticleFig(id=1178002252947140835, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=EN, label=Table 3, caption=
Identification results of Liubao tea based on UPLC-Q-Orbitrap technology
, figureFileSmall=null, figureFileBig=null, tableContent=
| 序号 | 保留时间/min | 分子式 | 理论质荷比(m/z) | 实际质荷比(m/z) | 质荷比 偏差(ppm) | 二级碎片质荷比(m/z) | 鉴定结果 | 成分类别 | 检测模式 |
| 1 | 0.67 | C6H8O7 | 191.01973 | 191.02020 | -2.46 | 111.00919, 87.00898 | 柠檬酸 | 有机酸类 | M-H |
| 2 | 0.73 | C7H10O5 | 173.04555 | 173.04556 | -0.058 | 93.03468, 137.02484 | 莽草酸 | 有机酸类 | M-H |
| 3 | 0.75 | C5H5N5O | 152.05669 | 152.05667 | 0.132 | 110.03503, 135.03012 | 鸟嘌呤 | 生物碱类 | M+H |
| 4 | 0.77 | C7H14N2O3 | 173.09317 | 173.09328 | -0.635 | 99.05665, 128.03568 | L-茶氨酸 | 氨基酸类 | M-H |
| 5 | 0.85 | C9H11NO3 | 182.08117 | 182.08110 | 0.384 | 136.0755, 123.04402 | L-酪氨酸 | 氨基酸类 | M+H |
| 6 | 0.88 | C10H13N5O5 | 284.09895 | 284.09851 | 1.549 | 110.03532, 152.05637 | 鸟苷 | 生物碱类 | M+H |
| 7 | 0.88 | C10H13N5O4 | 268.10403 | 268.10349 | 2.014 | 136.06151, 85.02862 | 腺苷 | 生物碱类 | M+H |
| 8 | 1.02 | C7H6O5 | 169.01425 | 169.01477 | -0.3.077 | 107.01414 125.02475 | 没食子酸 | 有机酸类 | M-H |
| 9 | 1.29 | C9H11NO2 | 166.08626 | 166.08589 | 2.228 | 120.08068, 149.05949 | L-苯丙氨酸 | 氨基酸类 | M+H |
| 10 | 1.42 | C9H17NO50.5Ca | 220.11795 | 220.11790 | 0.227 | 184.09657, 90.05527 | 泛酸钙 | 其他类 | M+H |
| 11 | 1.55 | C15H14O7 | 307.08123 | 307.08096 | 0.879 | 139.03862 163.03856 | 没食子儿茶素 | 黄酮类 | M+H |
| 12 | 1.66 | C7H6O4 | 153.01933 | 153.01968 | -2.287 | 81.03471, 109.02965 91.01914 | 原儿茶酸 | 酚类 | M-H |
| 13 | 2.05 | C16H18O9 | 353.08781 | 353.08865 | -2.379 | 179.03575, 191.05701 | 1-咖啡酰奎宁酸 | 有机酸类 | M-H |
| 14 | 3.24 | C7H6O3 | 139.03897 | 139.03899 | -0.144 | 93.03395, 111.0442 | 原儿茶醛 | 酚类 | M+H |
| 15 | 4.86 | C15H14O6 | 291.08631 | 291.08569 | 2.13 | 139.03871, 123.04398 | 表儿茶素 | 黄酮类 | M+H |
| 16 | 5.79 | C9H6O4 | 177.01933 | 177.01949 | -0.904 | 121.0298, 149.02484 | 瑞香素 | 香豆素类 | M-H |
| 17 | 5.87 | C8H10N4O2 | 195.08765 | 195.08737 | 1.435 | 110.07136, 138.06595 | 咖啡因 | 生物碱类 | M+H |
| 18 | 6.40 | C9H8O3 | 163.04007 | 163.04019 | -0.736 | 119.05054, 93.03467 | 对羟基肉桂酸 | 木质类 | M-H |
| 19 | 6.84 | C27H30O15 | 595.16575 | 595.16516 | 0.991 | 379.07999, 457.11243 | 维采宁II | 黄酮类 | M+H |
| 20 | 6.90 | C22H18O11 | 459.09219 | 459.09149 | 1.525 | 139.03862, 289.07629 | 表没食子儿茶素没食子酸酯 | 黄酮类 | M+H |
| 457.07763 | 457.07904 | -3.085 | 169.01476, 305.06801 | M-H |
| 21 | 6.93 | C9H6O3 | 163.03897 | 163.03859 | 2.331 | 119.04888, 107.04921 | 7-羟基香豆素 | 香豆素类 | M+H |
| 22 | 8.30 | C27H30O15 | 595.16575 | 595.16455 | 2.016 | 313.07022, 433.11185 | 牡荆素-4”-O-葡萄糖苷 | 黄酮类 | M+H |
| 23 | 8.75 | C21H20O10 | 433.11292 | 433.11209 | 1.916 | 163.03859, 313.07025 | 异牡荆素 | 黄酮类 | M+H |
| 431.09837 | 431.09967 | -3.016 | 239.0713, 311.0574 | M-H |
| 24 | 8.78 | C27H30O14 | 579.17083 | 579.17004 | 1.364 | 313.07053, 283.05981 | 牡荆素鼠李糖苷 | 黄酮类 | M+H |
| 25 | 8.89 | C21H20O12 | 463.0882 | 463.08969 | -3.218 | 300.02866, 271.02597 | 异槲皮苷 | 黄酮类 | M-H |
| 26 | 9.22 | C27H30O15 | 593.15119 | 593.15344 | -3.793 | 284.03363, 327.0524 | 百蕊草素I | 黄酮类 | M-H |
| 27 | 9.48 | C33H40O19 | 739.2091 | 739.21277 | -4.965 | 285.04129, 593.15381 | 罗汉果黄素 | 黄酮类 | M-H |
| 28 | 9.58 | C9H16O4 | 187.09758 | 187.09787 | -1.55 | 125.09748, 97.06612 | 壬二酸 | 其他类 | M-H |
| 29 | 9.69 | C27H30O15 | 595.16575 | 595.16516 | 0.991 | 287.05435, 85.02883 | 莰菲醇-3-O-芸香糖苷 | 黄酮类 | M+H |
| 30 | 9.82 | C27H32O14 | 581.18648 | 581.18457 | 3.286 | 273.07443, 153.01768 | 芸香柚皮苷 | 黄酮类 | M+H |
| 31 | 9.97 | C15H10O8 | 317.03029 | 317.03131 | -3.217 | 178.99937, 151.00418 | 杨梅素 | 黄酮类 | M-H |
| 319.04484 | 319.04401 | 2.602 | 273.03879, 153.01787 | M+H |
| 32 | 11.29 | C15H20O4 | 263.12888 | 263.12949 | -2.318 | 163.07701, 219.14011 | 脱落酸 | 萜类 | M-H |
| 33 | 12.61 | C15H10O7 | 303.04993 | 303.04913 | 2.64 | 153.01787, 165.01807 | 槲皮素 | 黄酮类 | M+H |
| 34 | 12.93 | C15H10O6 | 287.05501 | 287.05411 | 3.135 | 153.01775, 135.04388 | 木犀草素 | 黄酮类 | M+H |
| 35 | 14.04 | C17H14O7 | 329.06668 | 329.06647 | 0.638 | 271.02518, 199.03929 | 棕矢车菊素 | 黄酮类 | M-H |
| 36 | 18.23 | C17H26O4 | 293.17583 | 293.17609 | -0.887 | 177.09253, 236.1058 | 6-姜酚 | 酚类 | M-H |
), ArticleFig(id=1178002253047804132, tenantId=1146029695717560320, journalId=1149652044408987649, articleId=1153986588875940601, language=CN, label=表3, caption=
六堡茶基于UPLC-Q-Orbitrap技术分析的鉴定结果
, figureFileSmall=null, figureFileBig=null, tableContent=
| 序号 | 保留时间/min | 分子式 | 理论质荷比(m/z) | 实际质荷比(m/z) | 质荷比 偏差(ppm) | 二级碎片质荷比(m/z) | 鉴定结果 | 成分类别 | 检测模式 |
| 1 | 0.67 | C6H8O7 | 191.01973 | 191.02020 | -2.46 | 111.00919, 87.00898 | 柠檬酸 | 有机酸类 | M-H |
| 2 | 0.73 | C7H10O5 | 173.04555 | 173.04556 | -0.058 | 93.03468, 137.02484 | 莽草酸 | 有机酸类 | M-H |
| 3 | 0.75 | C5H5N5O | 152.05669 | 152.05667 | 0.132 | 110.03503, 135.03012 | 鸟嘌呤 | 生物碱类 | M+H |
| 4 | 0.77 | C7H14N2O3 | 173.09317 | 173.09328 | -0.635 | 99.05665, 128.03568 | L-茶氨酸 | 氨基酸类 | M-H |
| 5 | 0.85 | C9H11NO3 | 182.08117 | 182.08110 | 0.384 | 136.0755, 123.04402 | L-酪氨酸 | 氨基酸类 | M+H |
| 6 | 0.88 | C10H13N5O5 | 284.09895 | 284.09851 | 1.549 | 110.03532, 152.05637 | 鸟苷 | 生物碱类 | M+H |
| 7 | 0.88 | C10H13N5O4 | 268.10403 | 268.10349 | 2.014 | 136.06151, 85.02862 | 腺苷 | 生物碱类 | M+H |
| 8 | 1.02 | C7H6O5 | 169.01425 | 169.01477 | -0.3.077 | 107.01414 125.02475 | 没食子酸 | 有机酸类 | M-H |
| 9 | 1.29 | C9H11NO2 | 166.08626 | 166.08589 | 2.228 | 120.08068, 149.05949 | L-苯丙氨酸 | 氨基酸类 | M+H |
| 10 | 1.42 | C9H17NO50.5Ca | 220.11795 | 220.11790 | 0.227 | 184.09657, 90.05527 | 泛酸钙 | 其他类 | M+H |
| 11 | 1.55 | C15H14O7 | 307.08123 | 307.08096 | 0.879 | 139.03862 163.03856 | 没食子儿茶素 | 黄酮类 | M+H |
| 12 | 1.66 | C7H6O4 | 153.01933 | 153.01968 | -2.287 | 81.03471, 109.02965 91.01914 | 原儿茶酸 | 酚类 | M-H |
| 13 | 2.05 | C16H18O9 | 353.08781 | 353.08865 | -2.379 | 179.03575, 191.05701 | 1-咖啡酰奎宁酸 | 有机酸类 | M-H |
| 14 | 3.24 | C7H6O3 | 139.03897 | 139.03899 | -0.144 | 93.03395, 111.0442 | 原儿茶醛 | 酚类 | M+H |
| 15 | 4.86 | C15H14O6 | 291.08631 | 291.08569 | 2.13 | 139.03871, 123.04398 | 表儿茶素 | 黄酮类 | M+H |
| 16 | 5.79 | C9H6O4 | 177.01933 | 177.01949 | -0.904 | 121.0298, 149.02484 | 瑞香素 | 香豆素类 | M-H |
| 17 | 5.87 | C8H10N4O2 | 195.08765 | 195.08737 | 1.435 | 110.07136, 138.06595 | 咖啡因 | 生物碱类 | M+H |
| 18 | 6.40 | C9H8O3 | 163.04007 | 163.04019 | -0.736 | 119.05054, 93.03467 | 对羟基肉桂酸 | 木质类 | M-H |
| 19 | 6.84 | C27H30O15 | 595.16575 | 595.16516 | 0.991 | 379.07999, 457.11243 | 维采宁II | 黄酮类 | M+H |
| 20 | 6.90 | C22H18O11 | 459.09219 | 459.09149 | 1.525 | 139.03862, 289.07629 | 表没食子儿茶素没食子酸酯 | 黄酮类 | M+H |
| 457.07763 | 457.07904 | -3.085 | 169.01476, 305.06801 | M-H |
| 21 | 6.93 | C9H6O3 | 163.03897 | 163.03859 | 2.331 | 119.04888, 107.04921 | 7-羟基香豆素 | 香豆素类 | M+H |
| 22 | 8.30 | C27H30O15 | 595.16575 | 595.16455 | 2.016 | 313.07022, 433.11185 | 牡荆素-4”-O-葡萄糖苷 | 黄酮类 | M+H |
| 23 | 8.75 | C21H20O10 | 433.11292 | 433.11209 | 1.916 | 163.03859, 313.07025 | 异牡荆素 | 黄酮类 | M+H |
| 431.09837 | 431.09967 | -3.016 | 239.0713, 311.0574 | M-H |
| 24 | 8.78 | C27H30O14 | 579.17083 | 579.17004 | 1.364 | 313.07053, 283.05981 | 牡荆素鼠李糖苷 | 黄酮类 | M+H |
| 25 | 8.89 | C21H20O12 | 463.0882 | 463.08969 | -3.218 | 300.02866, 271.02597 | 异槲皮苷 | 黄酮类 | M-H |
| 26 | 9.22 | C27H30O15 | 593.15119 | 593.15344 | -3.793 | 284.03363, 327.0524 | 百蕊草素I | 黄酮类 | M-H |
| 27 | 9.48 | C33H40O19 | 739.2091 | 739.21277 | -4.965 | 285.04129, 593.15381 | 罗汉果黄素 | 黄酮类 | M-H |
| 28 | 9.58 | C9H16O4 | 187.09758 | 187.09787 | -1.55 | 125.09748, 97.06612 | 壬二酸 | 其他类 | M-H |
| 29 | 9.69 | C27H30O15 | 595.16575 | 595.16516 | 0.991 | 287.05435, 85.02883 | 莰菲醇-3-O-芸香糖苷 | 黄酮类 | M+H |
| 30 | 9.82 | C27H32O14 | 581.18648 | 581.18457 | 3.286 | 273.07443, 153.01768 | 芸香柚皮苷 | 黄酮类 | M+H |
| 31 | 9.97 | C15H10O8 | 317.03029 | 317.03131 | -3.217 | 178.99937, 151.00418 | 杨梅素 | 黄酮类 | M-H |
| 319.04484 | 319.04401 | 2.602 | 273.03879, 153.01787 | M+H |
| 32 | 11.29 | C15H20O4 | 263.12888 | 263.12949 | -2.318 | 163.07701, 219.14011 | 脱落酸 | 萜类 | M-H |
| 33 | 12.61 | C15H10O7 | 303.04993 | 303.04913 | 2.64 | 153.01787, 165.01807 | 槲皮素 | 黄酮类 | M+H |
| 34 | 12.93 | C15H10O6 | 287.05501 | 287.05411 | 3.135 | 153.01775, 135.04388 | 木犀草素 | 黄酮类 | M+H |
| 35 | 14.04 | C17H14O7 | 329.06668 | 329.06647 | 0.638 | 271.02518, 199.03929 | 棕矢车菊素 | 黄酮类 | M-H |
| 36 | 18.23 | C17H26O4 | 293.17583 | 293.17609 | -0.887 | 177.09253, 236.1058 | 6-姜酚 | 酚类 | M-H |
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