基于GC-QTOF构建VOCs的非靶标筛查方法.docx

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1、基于GC-QTOF构建VOCs的非靶标筛查方法乔显亮*,施锦瑞，谢晴，陈景文，孙畅，刘远工业生态与环境工程教育部重点实验室，大连理工大学环境学院，大连，116024*联系人，Email:支撑文件表S1：本研究考察的108种VOCs的基本信息表S2：环境大气样品中非目标筛查确认的化合物附表1本研究考察的108种VOC信息Table 51 Informationof108VOCsinvestigatedinthisstudy序号CAS号名称分子式精确质量IOgKOW沸点/保留时间min175-09-2二氯甲烷CH2Cl296.960613440.07.912110-82-7环己烷C6Hi284.0

2、9393.1889.79.193534-22-52.甲基吠喃*C5H6O82.04191.9165.09.634108-08-72,4-二甲基戊烷*C7Hi6100.12523.6380.49.81575-35-41,1-二氯乙烯*C2H2Cl295.95342.1231.610.16667-66-3三氯甲烷CHCl3118.90311.5261.110.69771-55-6三氯乙烷C2H3Cl3131.93002.4974.010.98856-23-5四氯化碳CCl4151.86962.4476.811.23971-43-2苯C6H678.04661.9980.011.5510142-82-

3、5庚烷*C7Hi610.12523.7898.511.891171-36-3正丁醇*C4H10O74.07320.84118.012.361279-01-6三氯乙烯C2HCl3129.91402.4787.212.5113107-87-92戊酮*C5H10O86.07320.75102.212.7814108-87-2甲基环己烷C7Hi498.10933.59100.912.811578-87-51,2-二氯丙烷*C3H6Cl2111.98472.2595.512.861674-95-3二澳甲烷CH2Br2171.85201.5297.013.0317623-42-7丁酸甲酯水C5H0O262

4、3-42-71.36102.813.261875-27-4一溟二氯甲烷CHBrCl2161.86391.6190.013.2719108-10-14-甲基-2-戊酮C6H12Oi100.16001.16104.513.622010061-02-61,3-氯丙烯C3H4Cl2109.96902.29112.013.9021543-59-9I-氯戊烷*C5H1Cl106.05493.05107.813.9722110-86-1毗嚏C5H5N79.04220.80115.214.2623108-88-3甲苯C7H892.06262.54110.614.4024111-65-9正辛烷C8Hi8114.

5、14094.27125.614.5025554-14-32-甲基噬吩C5H6S98.01902.36112.614.592679-00-5三氯乙烷C2H3Cl3131.93002.01113.814.9627127-18-4四氯乙烯C2Cl4163.87542.97121.315.2128591-78-62-己酮*C6Hi2O100.08881.24127.615.2929123-86-4乙酸丁酯米C6H12O2116.08371.85126.115.4330124-48-1一氯二嗅甲烷CHBr2Cl205.81341.70120.015.5631106-93-41,2.二浪乙烷C2H4Br2

6、185.86802.01131.615.762,5-二甲基-2,4-己32764-13-6二烯CsH14110.10963.95134.516.3133544-10-5I-氯己烷C6H13Cl120.07063.54135.016.3734108-90-7氯苯C6H5Cl112.00802.64131.716.4735630-20-61,1,1,2.四氯乙烷C2H2Cl4165.89112.93130.516.5736100-41-4乙基苯C8Hi0106.07833.03136.116.6137108-38-3间二甲苯CsHio106.07833.09139.116.7738106-42-3

7、对二甲苯CsHo106.07833.09138.316.783995-47-6邻二甲苯CsHio106.07833.09138.517.37序号CAS号名称分子式精确质量logX,ow沸点/保留时间min4075-25-2三滨甲烷CHBr3249.76281.79149.117.694198-82-8异丙基苯C9Hi2120.09393.45152.417.9142764-41-01,4二氯2丁烯*C4H6Cl2123.98472.60152.517.974379-34-51,1,2,2-四氯乙烷C2H2Cl4165.89112.19146.518.3244108-86-1滨紫C6H5Br15

8、5.95752.88156.018.4245103-65-1丙苯C9Hi2120.09393.52159.218.5346622-96-84乙基甲苯CgH12120.09393.58162.018.694795-49-82-氯甲苯C7H7Cl126.02363.18159.018.6948124-18-5癸烷ClOH22142.17225.25174.118.7249108-67-81,3,5-三甲苯C9Hi2120.09393.63164.718.775095-63-61,2,4三甲苯CgH12120.09393.63169.318.7751106-43-4对氯甲苯C7H7Cl126.023

9、63.18162.418.855298-06-6叔丁基苯CioHm134.10963.90169.119.2953108-67-8均三甲苯C9H12120.09393.63164.719.3654135-98-8仲丁基苯C1O1114134.10963.94173.519.625599-87-64-异丙基甲苯CoH4134.10964.00176.519.8256106-46-71,4-氯苯C6H4Cl2145.96903.28174.019.8357541-73-11,3-二氯苯C6H4Cl2145.96903.28173.019.965895-57-82氯苯酚C6H5ClO128.0029

10、2.16174.920.1659106-65-0丁二酸二甲酯C6Hi0O4146.05790.40196.420.2260105-05-51,4二乙基苯*CioH)4134.10964.07181.020.4161108-95-2苯酚*C6H6O94.04191.51181.820.4262104-51-8丁苯C101114134.10964.01183.320.446395-50-1邻二氯苯C6H4Cl2145.96903.28180.020.5464565-62-9砧品油烯ClH)6136.12524.35159.020.816567-72-1六氯乙烷C2Cl6233.81314.0318

11、6.020.946695-48-7邻甲基苯酚C7H8O108.05752.06191.021.496795-93-21,2,4,5-四甲苯CioH4134.10964.18196.821.6068621-64-7二丙基亚硝胺C6H14N2O130.11061.33206.021.636996-12-81,2-二演-3-氯丙烷C3H5Br2Cl233.84472.68196.021.7170106-44-54.甲基苯酚C7H8O108.05752.06201.921.9371108-39-4间甲基苯酚C7H8O108.05752.06202.221.957298-95-3硝基苯C6H5NO212

12、3.03201.81210.822.02731119-40-0戊二酸二甲酯C7Hi2O4160.07360.90214.022.0274112-40-3十二烷C121126170.20356.23216.322.1875576-26-12,6-二甲基苯酚C8HioO122.07322.61201.022.2276104-85-8对甲基苯脐C8H7N117.05782.09217.022.317778-59-1异佛尔酮C9HuO138.10452.62215.222.6378105-67-92,4二甲基苯酚CsHoO122.07322.61210.922.947995-87-42,5-二甲基苯酚

13、C8Hi0O122.07322.61211.122.9680120-82-11,2,4-三氯苯C6H3Cl3179.93003.93213.522.988187-68-3六氯-1,3-丁二烯C4Cl6257.81314.72215.023.238291-20-3豢ClOH8128.06263.17217.923.39序号CAS号名称分子式精确质量IogKoW沸点/保留时间min83526-75-02,3二甲基苯酚CsHioO122.07322.61216.923.5284120-83-22,4-二氯酚C6H4Cl2O161.96392.80210.023.568587-61-61,2,3三氯苯

14、C6H3Cl3179.93003.93218.523.758687-65-02,6-二氯苯酚C6H4Cl2O161.96392.80220.023.9287106-47-84氯苯胺C6H6ClN127.01891.72232.024.138891-57-62-甲基蔡CHo142.07833.72241.125.0989629-59-4十四烷C4H3O198.23487.22253.525.169090-12-0I-甲基蔡CiiHio142.07833.72240.025.399159-50-74.氯-3甲酚C7H7ClO142.01852.70235.025.759291-58-72-氯蔡Ci

15、oH7Cl162.02363.81256.026.4493629-62-9十五烷C15H32212.25047.71270.626.5294131-11-3Itt酸二甲酯C10H0O4194.05791.66283.727.5195208-96-8荒烯C2H8152.06263.94280.027.819683-32-9惹C12H0154.07834.15279.028.2197132-64-9二苯并吠喃Ci2H8O168.05753.71287.028.79987005-72-34-氯二苯醛Ci2H9ClO204.03424.69284.529.649984-66-2酸酸二乙酯C2H4O42

16、22.08922.65295.029.75100121-14-22,4-二硝基甲苯C7H6N2O4182.03282.18300.029.9310186-73-7笏C13H10166.07834.02295.030.12102103-33-3偶氮苯C12H10N2182.08444.11293.030.37103101-55-34.澳联采渔C2H9BrO247.98374.94310.131.68104118-74-1六氯苯CeCk281.81315.86325.032.2824.6-三甲基二苯甲105954-16-5酮C161116224.12014.79327.034.2710685-01

17、-8菲C14H0178.07834.35340.034.77107120-12-7急C4H10178.07834.35339.935.0310884-74-2酰酸二丁酯C6H22O4278.15184.61337.936.89附注：*表示经本研究建立的非靶标筛查方法无法正确识别的物质，未标注的都可以经非靶标筛查方法正确识别附表2环境大气样品中非目标筛查确认的化合物Table 52 Non-targetscreeningconfirmedcompoundsinenvironmentalairsamples序号名称分子式CAS号精确质量分子离子峰保留时间Zmin1戊烷C5Hi2109-66-072

18、.093972.09405.742乙醇C2H6O64-17-546.041945.03365.9133-甲基戊烷C6H1496-14-086.109686.10929.2042.甲基1丙静C4HioO78-83-174.073274.073010.995苯C6H671-43-278.047078.046311.216邻二甲苯C6H4CI295-47-6106.0783106.077917.067癸烷CloH22124-18-5142.1722142.171818.4282-氯甲苯C7H7Cl95-49-8126.0236126.024018.4691,3,5三甲苯C9Hi2108-67-812

19、0.0939120.093018.46101,2,4-三甲苯C9Hi295-63-6120.0939120.093519.0411苯甲醇C7H8O100-51-6108.0575108.056920.6512N亚硝基二丙胺C6Hi4N2O621-64-7130.1106130.109021.2313十二烷C21126112-40-3170.2035170.203121.8714蔡CIoH891-20-3128.0626128.061823.0615十三烷C3H28629-50-5184.2191184.218423.40164-氯苯胺C6H6ClN106-47-8127.0189127.019523.7917I-甲基奈CiiHio90-12-0142.0783142.077624.77182-甲基蔡CHo91-57-6142.0783142.077524.7719十四烷C4H30629-59-4198.2348198.234024.84204.氯3.甲酚C7H7ClO59-50-7142.0185142.017925.3921十五烷C15H32629-62-9212.2504212.250126.1922二甲基蔡C2H328804-88-8156.0939156.093126.6423酸酸二丁酯C6H22O484-74-2278.1518278.150337.24