Data for: Data on GC/MS Elution profile, 1H and 13C NMR Spectra of 1-, 3-, and 6-Nitrobenzo[a]pyrenes

Data in this showcases the GC/MS elution profiles of benzo[a]pyrenes (BaP), 1-nitrobenzo[a]pyrene, 3-nitrobenzo[a]pyrene, 6-nitrobenzo[a]pyrene and their mass spectral fragmentation profiles. Figure 1: TLC of: (A) 1- and 3-NBaP, 6-NBaP and BaP developed 1X in 20%/hexane, (B) 1-, and 3-NBaP developed 3 times in 20% CH2Cl2/hexane (v/v) for the MPLC separation. Rfs: (A) 0.619, 0.286, and 0.143 for BaP, 6-NBaP, and 1-and 3-NBaP respectively; (B) 0.317- 0.439 for mixture of 1-, and 3-NBaP. Figure 2: GC/MS profiles of; BaP, 1-NBaP, 3-NBaP, 6-NBaP, (a- d) respectively, separated on a 15 m 5% phenylmethyolysiloxane column. Inset in 2(c)) is a chromatographic sample showing 1-NBaP at 19.11 minutes separated on a 15 m 5% phenylmethylysiloxane column. Figure 3: GC/MS profiles of a mixture of; (a) BaP, (b) 6-NBaP, (c) 3-NBaP, and (d) 1-NBaP separated on a 30 m 5% phenylmethylysiloxane (XTI-5) column. Figure 4: Electron Impact mass spectrum of the molecular ion peak of BaP, 1-NBaP, 3-NBaP, 6-NBaP (a-d, respectively). Figure 5: 1H NMR spectra of benzo[a]pyrene (CDCl3, 500 MHz, Bruker). Figure 6: 1H NMR of (A) 1-nitrobenzo[a]pyrene, (B) 3-nitrobenzo[a]pyrene (CDCl3, 500 MHz, Bruker). Figure 7: 1H NMR of 6-nitrobenzo[a]pyrene (500.02 MHz, Bruker instrument, CDCl3, ppm). Figure 8: 13C NMR spectra of benzo[a]pyrene (, CDCl3, 500 MHz, Bruker) transmitter frequency = 125.74 MHz. Figure 9: 13C NMR spectra of 1-nitrobenzo[a]pyrene (1-NBaP, CDCl3, 500 MHz, Bruker, transmitter frequency = 125.74 MHz.), acquired in CDCl3. Figure 10: 13C NMR spectra of 3-nitrobenzo[a]pyrene (1-NBaP, CDCl3, 500 MHz, Bruker), acquired in CDCl3. transmitter frequency = 125.74 MHz. Figure 11: 13C NMR spectra of 6-NBaP, Data acquired in CDCl3 (No calibration made, 10000 scans, Data presented are acquired). Scheme 1. Numbering scheme and nitrated benzo[a]pyrenes (BaP), 1-, 3-, and 6-nitrobenzo[a]pyrenes (1-NBaP, 3-NBaP, and 6-NBaP).本数据集展示了苯并[a]芘类（benzo[a]pyrenes, BaP）、1-硝基苯并[a]芘、3-硝基苯并[a]芘、6-硝基苯并[a]芘的气相色谱-质谱联用（Gas Chromatography-Mass Spectrometry, GC/MS）洗脱曲线及其质谱裂解图谱。 图1为薄层色谱（Thin Layer Chromatography, TLC）结果：(A) 以20%（体积比）正己烷体系展开1次，分离得到1-、3-硝基苯并[a]芘、6-硝基苯并[a]芘与苯并[a]芘；(B) 以20%二氯甲烷/正己烷（v/v）体系展开3次，用于中压液相色谱（Medium Pressure Liquid Chromatography, MPLC）分离1-与3-硝基苯并[a]芘。其比移值（Rf）分别为：(A) 苯并[a]芘0.619、6-硝基苯并[a]芘0.286、1-与3-硝基苯并[a]芘0.143；(B) 1-与3-硝基苯并[a]芘混合物的比移值范围为0.317~0.439。 图2为分别在15 m长、5%苯基甲基聚硅氧烷色谱柱上分离得到的苯并[a]芘、1-硝基苯并[a]芘、3-硝基苯并[a]芘、6-硝基苯并[a]芘的气相色谱-质谱图谱，对应(a)~(d)。图2(c)的内嵌图为在15 m长、5%苯基甲基聚硅氧烷色谱柱上分离得到的1-硝基苯并[a]芘的色谱图，其保留时间为19.11分钟。 图3为在30 m长、5%苯基甲基聚硅氧烷（XTI-5）色谱柱上分离得到的混合样品的气相色谱-质谱图谱，其中(a)为苯并[a]芘、(b)为6-硝基苯并[a]芘、(c)为3-硝基苯并[a]芘、(d)为1-硝基苯并[a]芘。 图4为苯并[a]芘、1-硝基苯并[a]芘、3-硝基苯并[a]芘、6-硝基苯并[a]芘（对应a~d）的分子离子峰电子轰击质谱图。 图5为苯并[a]芘的氢谱（1H NMR）测试结果（氘代氯仿(CDCl3)为溶剂，500 MHz，布鲁克(Bruker)仪器）。 图6为(A)1-硝基苯并[a]芘、(B)3-硝基苯并[a]芘的氢谱（1H NMR）测试结果（氘代氯仿(CDCl3)为溶剂，500 MHz，布鲁克(Bruker)仪器）。 图7为6-硝基苯并[a]芘的氢谱（1H NMR）测试结果（500.02 MHz，布鲁克(Bruker)仪器，氘代氯仿(CDCl3)，单位为百万分之一(parts per million, ppm)）。 图8为苯并[a]芘的碳谱（13C NMR）测试结果（化学位移δ，氘代氯仿(CDCl3)为溶剂，500 MHz，布鲁克(Bruker)仪器，发射频率为125.74 MHz）。 图9为1-硝基苯并[a]芘的碳谱（13C NMR）测试结果（氘代氯仿(CDCl3)为溶剂，500 MHz，布鲁克(Bruker)仪器，发射频率为125.74 MHz），测试在氘代氯仿溶剂中完成。 图10为3-硝基苯并[a]芘的碳谱（13C NMR）测试结果（标注为1-NBaP，氘代氯仿(CDCl3)为溶剂，500 MHz，布鲁克(Bruker)仪器），测试在氘代氯仿溶剂中完成，发射频率为125.74 MHz。 图11为6-硝基苯并[a]芘的碳谱（13C NMR）测试结果，测试在氘代氯仿(CDCl3)溶剂中完成（未进行校准，累计扫描10000次，所呈现数据为实测所得）。 方案1为苯并[a]芘（BaP）、1-、3-、6-硝基苯并[a]芘（1-NBaP、3-NBaP、6-NBaP）的编号规则与硝化衍生物结构示意图。