An Introduction to Spectroscopic Methods for the by F. Scheinmann (Eds.)

By F. Scheinmann (Eds.)

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Additional info for An Introduction to Spectroscopic Methods for the Identification of Organic Compounds. Mass Spectrometry, Ultraviolet Spectroscopy, Electron Spin Resonance Spectroscopy, Nuclear Magnetic Resonance Spectroscopy (Recent Developments), Use of Various Spectral

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9). u. which is quite reasonable. (ii) The isotope pattern for one atom of chlorine is apparent in the vicinity of the molec­ ular ion peak [see the calculation, above (p. 13)]; moreover the chlorine atom is still present in the ions of mje 141, 127, 111, 99, and 85. (iii) Measurement of the relative heights of the molecular ion peak and the first and second isotope peaks leads to a probable molecular formula of CeH4ClN02 [see the cal­ culation, above (p. 9)]. (iv) Metastable ions m* are present with m/e 102-7, 87-3, 77-1, 53-8, 50-8, 33-0, and 29-5.

14)]. (ii) In the vicinity of the molecular ion peak, look for peak clusters resembling the cha­ racteristic isotope abundance patterns for elements other than C, H, N, and O. (iii) Determine the molecular formula. Accurate mass measurement with a high resolution instrument renders this a simple matter; if a low resolution spectrum only is available, and the M, (M+ 1), and (M-J-2) relative heights can be ascertained with some accuracy, determine the molecular formula from these. The molecular formula must obey the nitrogen rule.

Ii) Aromatic{U) The molecular ion peak is strong, as are peaks at (M—17) and (M—45). (M—18) is insignificant unless there is a suitable side-chain in the ortho- position, as with otoluic acid [molecular ion (XXXV)] (p. (31) An Introduction to Mass Spectrometry 45 CARBOXYLIC ESTERS (i) Aliphatic^36b) The molecular ion peak is discernible. C— O and C = O . O R ' . McLafferty rearrangement of methyl esters gives a prominent peak (at mje 74 when the a-carbon atom is unbranched), as does similar rearrangement of ethyl esters {mje 88).

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