Bile Acid LC-IMS-MS Library (positive and negative mode)

Baker Lab Bile Acid LC-IMS-MS Skyline Library as of February 2026. Includes reversed-phase liquid chromatography retention times (RT), collision cross section (CCS) values, and m/z ratios for 280 bile acids. Structural information is included when applicable. To use, please select the sheet which most accurately reflects your ionization mode, then copy and paste columns A-K, including column headers listed in row 2. Select the proper RT column in Skyline by changing the drop down option from "Ignore Column" to "Explicit Retention Time". Deuterated standards are listed in both the quantitation and deuterated sections for ease of import into Skyline. Multiple library entries labeled with (#) following the name represent multiple resolved peaks in the LC dimension; entries labeled with (letter) represent resolution in the drift time dimension. RTs included for the following methods (listed in columns I-K): Library Method Name LC Column Flow Rate (mL/min) Column Temp. (C) MPA MPB Restek Acidic Restek Raptor C18 (1.8 µm, 50 mm x 2.1 mm) 0.5 60 Water with 0.1% formic acid 50:50 MeOH/Acetonitrile with 0.1% formic acid Restek Neutral Restek Raptor C18 (1.8 µm, 50 mm x 2.1 mm) 0.5 60 Water with 5 mM ammonium acetate 50:50 MeOH/Acetonitrile CSH Acidic Waters ACQUITY Premier CSH C18 (1.7 µm, 2.1 mm x 100 mm) 0.4 60 Water with 0.1% formic acid Acetonitrile with 0.1% formic acid截至2026年2月的贝克实验室（Baker Lab）胆汁酸液相色谱-离子迁移谱-质谱（Liquid Chromatography-Ion Mobility Spectrometry-Mass Spectrometry, LC-IMS-MS）Skyline数据库。该数据库包含280种胆汁酸的反相液相色谱保留时间（Retention Time, RT）、碰撞截面积（Collision Cross Section, CCS）值以及质荷比（m/z），并在适用时提供结构信息。 使用时，请选择最匹配您的离子化模式的工作表，随后复制粘贴A-K列（包含第2行的列标题）。在Skyline中通过将下拉选项从"Ignore Column"（忽略列）更改为"Explicit Retention Time"（显式保留时间），以选择合适的保留时间列。 为便于导入Skyline，氘代标准品同时列于定量和氘代两个板块中。 名称后带有(#)的多条数据库条目代表液相色谱维度下的多个分离峰；带有(字母)的条目则代表漂移时间维度下的分离峰。 以下方法的保留时间已包含其中（列于I-K列）： 数据库方法名称 液相色谱柱 流速（mL/min） 柱温（℃） 流动相A（MPA） 流动相B（MPB） Restek酸性方法 Restek Raptor C18色谱柱（1.8 µm, 50 mm × 2.1 mm） 0.5 60 含0.1%甲酸的水溶液 含0.1%甲酸的50:50甲醇（MeOH）/乙腈混合溶液 Restek中性方法 Restek Raptor C18色谱柱（1.8 µm, 50 mm × 2.1 mm） 0.5 60 含5 mM乙酸铵的水溶液 50:50甲醇（MeOH）/乙腈混合溶液 CSH酸性方法 Waters ACQUITY Premier CSH C18色谱柱（1.7 µm, 2.1 mm × 100 mm） 0.4 60 含0.1%甲酸的水溶液 含0.1%甲酸的乙腈溶液