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. 2012 Feb 9;17(2):1698–1715. doi: 10.3390/molecules17021698

Figure 6.

Figure 6

The identification of rishitin. (A) The zoomed-in extracted ESI−-MS TICs comparing non-treated (control) and 1000 nM-treated samples. The encircled ion peak is present only in the treated sample. (B) An ESI−-MS-spectrum of the ion peak of 221.122 Da that eluted at 15.85 min. Based on the spectrum of the ion, the empirical formula calculated (and selected) was C14H21O2, with i-FIT of 1.1 and DBE of 4.5. Since the ion was generated by ESI− mode, the calculated empirical formula had one proton (H+) less. Thus, the corrected empirical formula is C14H22O2; and searching in databases (with structural correlation to MS spectrum), the compound was putatively identified as rishitin (C14H22O2, 222 Da).