Study on the Fragmentation Law of Chloropropanol Diesters by Q£­Orbitrap£­HRMS and Its Application

KeyWord:chloropropanol diester  mass spectrum fragmentation law  quadrupole electrostatic field orbital trap high resolution mass spectrometry£¨Q£­Orbitrap£­HRMS£©

Abstract:

      The elemental composition of fragment ions was obtained by directly collecting the high precision mass number of fragment ions£¨resolution > 70 000£¬m/z 200£©£¬and then the cracking laws of chloropropanol diesters were investigated by elemental simulation£®Results showed that chloropropanol diesters have neutral ions in the form of fatty acids or ketoacids£¬forming a series of fragmentation fragments£¬including £ÛRCH2COOH + H£Ý+£¬£ÛRCH?????CO + H£Ý+ and £Û*g-H2O£Ý+£¬etc£¬which could be used to identify the composition of fatty acyl chain. Under high collision energy£¬the fatty acid chain skeleton structure could also form a series of ¦¤ = 14 u fragment ions£¬with a mass-charge ratio distributed between 100 u and 210 u£®Notably£¬when chlorpropanol diesters is under a certain range of collision energy£¬the fragmentation fragments formed by the acyl chain at sn-1/3 are always greater than the corresponding ionic fragments at sn-2£¬which could realize the identification on position from the diester acyl£®Nine 3-chloropropanol diesters in vegetable oil were identified£¬with total content from £¨7.12 ¡À 0.54£© mg/kg to £¨24.24 ¡À 2.01£© mg/kg.