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