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(ESI) an Untargeted Metabolomics Approach to Determine Component Electronic Supplementary Material (ESI) for RSC Advances. This journal is © The Royal Society of Chemistry 2017 Electronic Supplementary Information (ESI) An untargeted metabolomics approach to determine component differences and variation in their in vivo distribution between Kuqin and Ziqin, two commercial specifications of Scutellaria Radix† Zhi-Wei Yanga, Feng Xub,*, Xin Liuc, Yi Caoa, Qi Tanga, Qian-Yu Chena, Ming-Ying Shangb, Guang-Xue Liub, Xuan Wanga,*, Shao-Qing Caib a Department of Chemical Biology, School of Pharmaceutical Sciences, Peking University, No. 38 Xueyuan Road, Beijing 100191, PR China. b State Key Laboratory of Natural and Biomimetic Drugs, Peking University, No. 38 Xueyuan Road, Beijing 100191, PR China. c Technical Center, Beijing Entry-Exit Inspection and Quarantine Bureau, No. 6 Tianshuiyuan Street, Beijing, 100026, PR China. †Electronic supplementary information (ESI) available. * Corresponding author: Dr. Feng Xu. State Key Laboratory of Natural and Biomimetic Drugs, Peking University, No. 38 Xueyuan Road, Haidian District, Beijing 100191, PR China. Tel: +86-10-82802534; E-mail: [email protected]. Dr. Xuan Wang (responsible for all correspondence during review and processing of the manuscript), Department of Chemical Biology, School of Pharmaceutical Sciences, Peking University, No. 38 Xueyuan Road, Haidian District, Beijing 100191, PR China. Tel: +86-10-82806818; E-mail: [email protected]. 1 Contents Part A Pages Table S1 Information of 51 Kuqin (KQ) and Ziqin (ZQ) samples 6 Table S2 Peak areas of the main active constituents in six batches of KQ and ZQ crude drug samples 8 Figure S1 Pattern analysis scores scatter plots between KQ and ZQ in colon and lungs 9 Figure S2 Pattern analysis scores scatter plots between KQ and ZQ crude drug samples 10 Figure S3 Extracted ion chromatograms of the constituents of Scutellariae Radix 11 Figure S4 Chemical difference between KQ and ZQ samples in negative ion modes for group one 12 Figure S5 Chemical difference between KQ and ZQ in positive ion modes for group one 13 Table S3 Characterization of constituents with content difference between KQ and ZQ 14 Literature reported biological activities of anti-inflammation, inhibiting of lungs and colon related 23 Table S4 diseases of 114 constituents in SR Table S5 Peak area ratios of different constituents of KQ and ZQ samples 24 Peak areas of the main active constituents in colon calculated from extracted ion chromatograms in six 26 Table S6 repeated experiments Peak areas of the main active constituents in lungs calculated from extracted ion chromatograms in six 27 Table S7 repeated experiments 2 Part B: MS2 and proposed fragmentation pathways of constituents in SR, colon and lungs tissues S2................................................................................................................................................................................28 S3, and S4..................................................................................................................................................................29 S5................................................................................................................................................................................31 S6, S21, and S25........................................................................................................................................................32 S7, S13, S17, S20, S29, and S39 ...............................................................................................................................35 S8................................................................................................................................................................................39 S9................................................................................................................................................................................40 S10..............................................................................................................................................................................41 S11..............................................................................................................................................................................42 S12, and S32..............................................................................................................................................................43 S14..............................................................................................................................................................................44 S15..............................................................................................................................................................................44 S16..............................................................................................................................................................................45 S18..............................................................................................................................................................................46 S19..............................................................................................................................................................................46 S22..............................................................................................................................................................................47 S23..............................................................................................................................................................................48 S24..............................................................................................................................................................................49 S26, S27, S36, and S37..............................................................................................................................................50 S28..............................................................................................................................................................................52 S30..............................................................................................................................................................................53 S31, S44, S48, and S101............................................................................................................................................54 S32..............................................................................................................................................................................57 S33..............................................................................................................................................................................58 S34..............................................................................................................................................................................59 S35..............................................................................................................................................................................59 S38..............................................................................................................................................................................60 S41, S42, and S43......................................................................................................................................................61 S45..............................................................................................................................................................................63 S47..............................................................................................................................................................................64 S49..............................................................................................................................................................................64 S50..............................................................................................................................................................................65 S51, S53, S54, and S82..............................................................................................................................................66 3 S52, S55, S61, S63, and S69 .....................................................................................................................................69 S56..............................................................................................................................................................................73 S60, S62, S68, S74, S79, and S81 .............................................................................................................................74 S64, S71 .....................................................................................................................................................................78 S65, S73, and S76......................................................................................................................................................80 S66..............................................................................................................................................................................83
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