Citation: GUAN Peng-Wei, SONG Qing-Qing, ZHANG Ke, LI Ting, LI Wei, TU Peng-Fei, LI Jun, SONG Yue-Lin. Investigation of Tandem Mass Spectrometric Behavior of Kaempferide by Online Collision Energy-resolved Mass Spectrometry-Structural Calculation[J]. Chinese Journal of Analytical Chemistry, ;2020, 48(10): 1428-1433. doi: 10.19756/j.issn.0253-3820.201192 shu

Investigation of Tandem Mass Spectrometric Behavior of Kaempferide by Online Collision Energy-resolved Mass Spectrometry-Structural Calculation

GUAN Peng-Wei ^1, ,
SONG Qing-Qing ¹ ,
ZHANG Ke ¹ ,
LI Ting ¹ ,
LI Wei ¹ ,
TU Peng-Fei ¹ ,
LI Jun ^1,2 ,
SONG Yue-Lin ^1,2

1.
Modern Research Center for Traditional Chinese Medicine, School of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100029, China;
2.
Beijing Key Lab for Quality Evaluation of Chinese Materia Medica, Beijing University of Chinese Medicine, Beijing 100029, China

Received Date: 9 April 2020
Revised Date: 4 August 2020

Fund Project: This work was supported by the National Key Research and Development Plan (No. 2018YFC1707300), the National Natural Science Foundation of China (Nos. 81773875, 81530097), the Young Elite Scientists Sponsorship Program by CAST (No. 2017QNRC001) and the Young Scientist Program by Beijing University of Chinese Medicine (No. BUCM-2019-QNKXJB006).

Regarding tandem mass spectrometry (MS/MS), the theory of the transition from precursor ion to product ion is actually chemical bond dissociation in gas phase resulted from the collision between ions and collision gas molecules with high energy. It is feasible to observe the generation and disappearance of ions via gradually varying the collision energy, which is the mechanism of online collision energy-resolved mass spectrometry (ER-MS). Afterwards, the assignment of fragmentation pathways to the ions-of-interest can be achieved through combining online ER-MS and structural calculation. In current study, the application of online ER-MS towards in-depth clarification of tandem mass spectrometric pattern was illustrated by employing kaempferide as a representative case. Under positive ionization mode, the precursor ion, actually the protonated molecular ion ([M+H]⁺), was generated at m/z 301.0712 in MS¹ spectrum, which resulted in primary product ions, such as m/z 286.0518, 272.0454, 165.0155, 161.0573, 153.0192 and 139.0381 in MS² spectrum. To clarify the generation of m/z 161.0573, a precursor>product ion transition was subsequently constructed as m/z 301>161. A set of pseudo-ion transitions (PITs) was afterwards derived, and assigned a batch of progressive collision energies. The peak areas of all PITs were acquired under multiple reaction monitoring mode on triple quadrupole mass spectrometer (QqQ-MS), and normalized within the PITs set to construct the breakdown graphs. Except for m/z 301>161, the breakdown graphs of the other ion transitions fitted for Gaussian curve. "M"-type breakdown graph consisting of two Gaussian curves was observed for m/z 301>161. Following structural calculation, the former Gaussian curve was primarily generated by C-ring hetero-ring fission (HRF) at 1,4-bond coupled with CH₄ neutral loss, whereas the latter one corresponded to C-ring RDA fission at 0,4-bond coupled with CH₃OH neutral loss. Above all, the combination of online ER-MS and structural calculation is able to provide meaningful information for the in-depth clarification of tandem mass spectrometric patterns of chemical compounds.
- Online collision energy-resolved mass spectrometry,
- Kaempferide,
- Retro-Diels-Alder dissociation,
- Breakdown graph
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