Page 13 - Solutions for Plastic Evaluation

Additives Evaluation of Raw Materials

LCMS-IT-TOF

Analysis of Additives in Polymer Extract Using LCMS-IT-TOF (Part 2)
3
– Predicting the Structure of Additives and Attributing MS Measurement Results –
An organic solvent (in this case, THF/MeOH = 1/1) was added to a Plastic Materials Evaluation of
known quantity of polymer beads. Then they were processed in a
sonicator and the supernatant was taken as the measurement sample
and measured by an LCMS-IT-TOF system. The composition was
then predicted for one of the six types of additive peaks observed.
This resulted in obtaining a predicted formula (C28H52N2O4). (For
more details regarding the composition prediction process, refer to
Evaluation of Plastic Materials – 7A. Additives in the Plastic Analysis Raw Materials Evaluation of
Catalog.) Searching for this formula on the Internet revealed that it is
likely to be decanedioic acid bis (2,2,6,6-tetramethyl-4-piperidyl) ester,
an additive generally used as a stabilizer.
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Ions detected in the MS measurement were then attributed to the
predicted compound. This confirmed that the detected ions suggested
the predicted structure, with minimal error for each product ion. Product Evaluation

Prediction Results for Each Peak (For more details regarding the composition prediction process, refer to Evaluation of Product Information
Plastic Materials – 7A. Additives in the Plastic Analysis Catalog.)
Composition m/z
Retention Formula
Time Name of Predicted (Molecular Calculated Measured Error
(min) Compound
Weight) Value Value
A 1.95 Triphenyl phosphate C18H15O4P 327.0781 327.0791 1.0 mDa
3.1 ppm
+
(326.0708)
+
([M+H] )
([M+H] )
Decanedoic acid bis
B 2.10 (2,2,6,6-tetramethyl- C28H52N2O4 481.4000 481.4014 1.4 mDa
+
+
4-piperidyl)ester (480.3927) ([M+H] ) ([M+H] ) 2.9 ppm
C 2.55 Tinuvin P C13H11N3O 226.0975 226.0972 0.3 mDa
+
+
1.3 ppm
([M+H] )
(225.0902)
([M+H] )
D 3.47 Onchitriol II A C34H50O8 585.3433 585.3435 0.2 mDa
(586.3506) ([M-H]-) ([M-H]-) 0.33 ppm
E 4.29 2,2-Bis(3-sec-butyl-4- C23H32O2 339.2330 339.2325 0.5 mDa
hydroxyphenyl)propane (340.2402) ([M-H] ) - ([M-H] ) - 1.4 ppm
F 8.94 Irganox 1076 C35H62O3 548.5037 548.5049 1.2 mDa
(530.4699) ([M+NH 4] ) ([M+NH 4] ) 2.2 ppm
+
+
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