SUPPORTING INFORMATION
Rapid identification of polymer additives by atmospheric solid
analysis probe with quadrupole time-of-flight mass spectrometry
Zhenxia Du1*, Yun Zhang 1, Ailin Li1,2 and Surong Lv1
1
College of Science, Beijing University of Chemical Technology, Beijing 100029,
China
2
Department of Chemistry and Biochemistry, Brigham Young University, Provo, UT
84602, USA
*Correspondence to: Z. X. Du, College of Science, Beijing University of Chemical
Technology, Beijing 100029, China.
E-mail: [email protected]
Table S1. Partial ASAP-MS parameters for some additives in the library
Additives
Exact mass
Corona current
(µA)
Desolvation
temperature (℃)
DEP
BBP
222.0892
312.1362
0.1
0.1
400
400
OBP
368.1988
0.1
400
Cyasorb 2908
474.4073
1
450
Uvinul3030
1060.3472
5
500
Irganox 1010
1176.7840
5
500
Irgafos P-EPQ
1034.6471
5
550
Table S2. Information about the polymer additives in the MS library
Additive
Irgafos168a
Chemical Name
Tris(2,4-ditert-butylphen
yl) phosphite
Monoisotopic
Theoretical
Major fragment
mass
mass (m/z)
ions
646.4515
647.4593
291.1150;
CAS Registry No.
31570-04-4
347.1776;
441.2922
Irganox245 b
Triethylene glycol bis
(3-tert-butyl-4-hydroxy5-methylphenyl)propion
ate
Cyanox1760b 4,4'-Sulfanediylbis[5-me
thyl-2-(2-ethyl-2-propan
yl)phenol]
Irganox1010 Pentaerythritol
Tetrakis(3-(3,5-di-tert-b
b
utyl-4-hydroxyphenyl)pr
opionate)
Irganox1076 Octadecyl
3-(3,5-di-tert-butyl-4-hy
b
droxyphenyl)propionate
a 1,3,5-Tris(3,5-di-tert-but
Irganox3114
yl-4-hydroxybenzyl)-1,3
,5-triazinane-2,4,6-trion
e
Irganox1135a Octyl-3,5-di-tert-butyl-4
-hydroxy-hydrocinnamat
36443-68-2
586.3506
585.3427
233.1025;
367.2126;
409.2226
96-69-5
358.1966
357.1888
179.0531;
194.0765
6683-19-8
1176.7840
1175.7763
205.1592;
231.1749
2082-79-3
530.4699
529.4621
231.1749;
267.2678
783.5186
784.5264
149.0477;
219.1749;
537.3692;
125643-61-0
390.3134
391.3212
167.0708;
e
223.1334;
335.2586
Irganox
HP-136 a
Irganox330 b
Irganox405 a
Irganox565 a
Irganox616b
5,7-di-tert-butyl-3-(3,4-d
imethylphenyl)-3H-benz
ofuran-2-one
1,3,5-trimethyl-2,4,6-tris
(3,5-di-tert-butyl-4-hydr
oxybenzyl) benzene
4-(2-phenylpropan-2-yl)
-n-[4-(2-phenylpropan-2
-yl)phenyl]aniline
4-{[4,6-Bis(octylsulfany
l)-1,3,5-triazin-2-yl]ami
no}-2,6-di-tert-butylphe
nol
164391-52-0
350.2246
351.2324
245.1541
1709-70-2
774.5951
773.5873
205.1592;
poly(dicyclopentadiene-
68610-51-5
717.5247
10081-67-1
405.2456
406.2535
119.0861;
196.1126
991-84-4
588.3895
589.3974
421.2096;
477.2722;
533.3348;
460.3341
459.3263
co-P-cresol)
163.1123;
189.1279;
403.2637
Ultranox 626
a
Bis(2,4-di-tert-butylphe
nyl)
pentaerythritol
diphosphite
26741-53-7
604.3083
605.3161
223.0524;
279.1150;
335.1776
bis
Irganox 697 b 2,2'-oxamido
[ethyl-3-(3,5-di-tert-buty
l-4-hydroxyphenyl)
propionate]
Irganox1024 3-(3,5-di-tert-butyl-4-hy
droxyphenyl)-N'-[3-(3,5
a
-di-tert-butyl-4-hydroxy
phenyl)propanoyl]propa
nehydrazide
bis
Irganox1035 Thiodiethylene
(3,5-di-tert-butyl-4-hydr
b
oxyhydrocinnamate)
70331-94-1
696.4349
695.4271
277.1804;
417.2388
32687-78-8
552.3927
553.4005
385.2127;
441.2753;
497.3379
41484-35-9
642.3954
641.3876
277.1804;
381.2070;
423.2205
N'-bis
(3Irganox1098a N,
(3,5-ditertbutyl-4-hydro
xphenyl)
propionyl)
hexane diamine
23128-74-7
636.4866
637.4944
469.3066;
525.3692;
581.4318
27676-62-6
783.5186
784.5265
219.1734
1741a
1,3,5-Tris
(3,5-di-tert-butyl-4-hydr
oxybenzyl)-1,3,5-triazin
e-2,4,6-(1H,3H,5H)-trio
ne
Cyanox 1790
Tris(4-tert-butyl-3-hydro
40601-76-1
699.4247
698.4169
232.1338;
b
xy-2,6-dimethylbenzyl)
318.1454;
isocyanurate
508.2811
Cyanox
Cyanox
2246b
Naugard
BHTb
Cyanox
LTDPa
2,2'-Methylene-bis-(4-m
ethyl-6-tert-butyl-phenol
)
2,6-di-tert-butyl-4-meth
ylphenol
Didodecyl
3,3'-sulfanediyldipropan
oate
119-47-1
340.2402
339.2324
163.1123；
178.1357
128-37-0
220.1827
219.1749
203.1800
123-28-4
514.4055
515.4134
115.0218;
143.0167;
329.2150
Cyanox
STDPa
Irgafos
P-EPQa
Dioctadecyl
3,3'-thiodipropanoate
693-36-7
682.5934
683.6012
343.2307;
414.3167;
Tetrakis(2,4-di-tert-butyl
phenyl)-1,1-biphenyl-4,
4'-diylbisphosphonite
38613-77-3
1034.6471
1035.6549
568.2660;
625.3364;
773.4252
T531
N-Phenyl-1-naphthalena
mine
90-30-2
219.1048
220.1126
105.0340;
137.0239
Naugard
B-25
Irganox GX
2921
Tinuvin
PEDa
1:1 blend of Naugard
10(Irganox1010)
and
Naugard
524(Irgafos
168)
A
mixture
of
Irganox1076,
Irgafos
168, Irganox HP-136
2-(2’-Hydroxy-5’-methy
l-phenyl)benzotriazole
Uvinul 3040a 2-hydroxy-4-methoxybe
nzophenone
2440-22-4
225.0902
226.0980
107.0497;
120.0561
131-57-7
228.0786
229.0865
105.0340;
151.0395
Uvinul 3000a 2,4-dihydroxybenzophe
none
131-56-6
214.0630
215.0708
105.0340;
109.0290
137.0234
UV-120b
Tinuvin 123a
2,4-Di-tert-butylphenyl
3,5-di-tert-butyl-4-hydro
xybenzoate
Bis-(1-octyloxy-2,2,6,6tetramethyl-4-piperidiny
l) sebacate
4221-80-1
438.3134
437.3056
205.1592
129757-67-1
736.6329
737.6408
186.1858;
496.3876;
625.5156
Tinuvin 144a
Tinuvin 234a
Tinuvin 292a
Tinuvin 312a
Tinuvin 326a
Bis(1,2,2,6,6-pentameth
ylpiperidin-4-yl) butyl
(3,5-di-tert-butyl-4-hydr
oxybenzyl) malonate
2-(2H-Benzotriazol-2-yl
)-4,6-bis
(1-methyl-1-phenylethyl
) phenol
A
mixture
of:
Bis(1,2,2,6,6-pentameth
yl-4-piperidinyl)-sebacat
e
and
Methyl
1,2,2,6,6-pentamethyl-4piperidinyl sebacate
N-(2-Ethoxyphenyl)-N’(2-ethylphenyl)
ethanediamide
2-(5-Chloro-2-benzotria
zolyl)-6-tert-butyl-p-cres
ol
63843-89-0
684.5441
685.5519
154.1596;
219.1479
70321-86-7
447.2310
448.2389
119.0861;
370.1919
41556-26-7
508.4240
509.4318
and
and
and
82919-37-7
369.2879
370.2957
23949-66-8
312.1474
313.1552
136.0399;
148.0762
3896-11-5
315.1138
316.1217
107.0497;
154.0172;
260.0591
2-(5-Chloro-2H-benzotri
azol-2-yl)-4,6-bis(2-met
hyl-2-propanyl)phenol
3864-99-1
Tinuvin 328 a 2-(2H-benzotriazol-2-yl)
25973-55-1
Tinuvin 327a
357.1608
358.1686
302.1059
351.2310
352.2389
-4,6-di-tert-pentylphenol
Tinuvin 329 a 2-(2H-Benzotriazol-2-yl
)-4-(2,4,4-trimethyl-2-pe
ntanyl)phenol
246.0433;
212.0824；
282.1606
3147-75-9
323.1998
324.2076
134.0732；
212.0824；
253.1215
Tinuvin 360 a 2,2’-Methylenebis[6-(be
nzotriazol-2-yl)-4-tert-o
ctylphenol]
103597-45-1
658.3995
659.4073
336.2076;
435.1569;
547.2821
Tinuvin 400 a 2-[4-[2-Hydroxy-3-tride
cyloxypropyl]oxy]-2-hy
droxyphenyl]-4,6-bis(2,
4-dimethylphenyl)-1,3,5
-triazine
and
2-[4-[2-hydroxy-3-didec
yloxypropyl]oxy]
-2-hydroxyphenyl]-4,6-b
is(2,4-dimethylphenyl)1,3,5-triazine
acid,
Tinuvin 622a Butanedioic
dimethylester, polymer
with
4-hydroxy-2,2,6,6-Tetra
methyl-1-piperidine
ethanol
a [2-Hydroxy-4-(octyloxy
Uvinul 3008
)phenyl](phenyl)methan
one
153519-44-9
1292.8229
1293.8307
641.4241;
654.4271
65447-77-0
315.2045
316.2123
101.0602;
216.1599
1843-05-6
326.1882
327.1960
105.0340;
137.0239;
215.0708
Cyasorb
1164 a
2,4-Bis(2,4-dimethylphe
nyl)-6-(2-hydroxy-4-oct
yloxyphenyl)-1,3,5-triaz
ine
Tinuvin 1577 2-(4,6-diphenyl-1,3,5-tri
azin-2-yl)-5-((hexyl)oxy
a
)phenol
2725-22-6
509.3042
510.3121
132.0813;
248.1651;
398.1869
147315-50-2
425.2103
426.2182
104.0497;
220.1338;
342.1243
Chimassorb
944 a
Tinuvin 783
Poly((6-((1,1,3,3-tetram
ethylbutyl)amino)-1,3,5triazine-2,4-diyl)((2,2,6,
6-tetramethyl-4piperidinyl)imino)-1,6-h
exanediyl((2,2,6,6-tetra
methy
l-4-piperidinyl)imino ))
71878-19-8
Poly[[6-[(1,1,3,3-tetram
Declarating
600.5567
601.5645
140.1452;
460.4092;
487.4240
ethylbutyl)amino]-1,3,5triazine-2,4-diyl][(2,2,6,
6-tetramethyl-4-piperidi
nyl)imino]-1,6-hexanedi
yl[(2,2,6,6-tetramethyl-4
-piperidinyl)imino]Buta
nedioic
acid,
dimethylester,
polymer
with
4-hydroxy-2,2,6,6-tetra
methyl-1-piperidine
ethanol(Mixture
Tinuvin
622
of
and
Chimassorb 944)
Cyasorb a
2908
Hexadecyl
67845-93-6
474.4073
475.4151
3,5-di-tert-butyl-4-hydro
195.1021;
251.1656
xy-benzoate
Uvinul 3030a Pentaerythritoltetrakis(2
178671-58-4
1060.3472
1061.3550
232.0762
82451-48-7
556.4577
557.4655
140.1439;
-cyano-3,3-diphenylacry
late)
Cyasorb
N,N’-Bis(2,2,6,6-tetram
3346a
ethyl-4-piperidinyl)-1,6hexanediamine
418.3294
–
2,4-dichloro-6-(4-morph
olinyl)-1,3,5-triazine
(1:1)
Cyasorb
N,N’-Bis(2,2,6,6-tetram
193098-40-7
584.4890
585.4968
177.1266;
3529a
ethyl-4-piperidinyl)-1,6-
207.1120;
hexanediamine
263.1620
polymers
with
morpholine-2,4,6-trichlo
ro-1,3,5-triazine reaction
products, methylated
Cyasorb
2,2-(1,4-phenylene)bis((
3638a
4H-3,1-benzoxazine-4-o
222.0545;
ne)
250.0497
Cyasorb
3853a
2,2,6,6-tetramethyl-4-pi
18600-59-4
167078-06-0
368.0797
423.4076
369.0875
424.4155
peridinyl stearate
146.0242;
123.1174;
140.1439;
284.2953
Tinuvin 770a
Bis
52829-07-9
480.3927
481.4005
(2,2,6,6-tetramethyl-4-pi
140.1439;
342.2644
peridyl) sebacate
GW-201a
HMBTADa
2,2,6,6-Tetra
1-(2-Hydroxyethyl)-2,2,
6,6-tetramethyl-4-piperi
dinol
N,N-bis-(2,2,6,6-tetrame
thyl-4-piperidinyl)-hexa
methylenediamine
2,2,6,6-Tetramethyl-4-pi
peridinol
52722-86-8
201.1729
202.1807
102.0919;
123.1174;
61260-55-7
394.4035
395.4114
140.1439;
282.2909
2403-88-5
157.1467
158.1544
methyl-4-pip
102.1045;
140.1439
eridinola
1,2,2,6,6-Pen
1,2,2,6,6-Pentamethyl-4piperidinol
171.1623
172.1701
tamethyl-4-pi
116.1075;
154.1596
peridinola
Nylostab
S-EEDa
N,N'-Bis(2,2,6,6-tetrame
thylpiperidin-4-yl)isopht
halamide
42774-15-2
442.3307
443.3386
231.1128;
287.1754;
370.2489
DEPa
Diethyl Phthalate
84-66-2
222.0892
223.0970
149.0329;
177.0552
DBPa
Di-n-butyl Phthalate
84-74-2
278.1518
279.1596
149.0239;
205.0865
DIBPa
Diisobutyl Phthalate
84-69-5
278.1519
279.1596
149.0225;
223.0970
Diamyl
Diamyl phthalate
131-18-0
306.1831
307.1909
phthalate a
DNHPa
149.0239;
219.1021
Dihexyl phthalate
84-75-3
334.2144
335.2222
149.0225;
233.1178
DCHPa
dicyclohexyl phthalate
84-61-7
330.1831
331.1909
149.0239;
167.0344;
249.1127
DOPa
Bis(2-ethylhexyl)
phthalate
117-81-7
390.2770
391.2848
149.0239;
279.1596
DEHPa
Dioctyl phthalate
117-84-0
390.2770
391.2848
149.0239;
261.1491
DINPa
Dinonyl phthalate
84-76-4
418.3083
419.3161
149.0239;
275.1647
DUPa
Diundecyl phthalate
3648-20-2
474.3709
475.3780
149.0239;
303.1960
Diphenyl
Diphenyl phthalate
84-62-8
318.0892
319.0970
225.0534
Benzyl butyl phthalate
85-68-7
312.1362
313.1440
149.0239;
Phthalatea
BBPa
205.0865
OBPa
Benzyl 2-Ethylhexyl
Phthalate
27215-22-1
368.1988
369.2066
91.0548;
149.0239;
257.0814
DBEPa
Bis(2-butoxyethyl)
phthalate
117-83-9
366.2042
367.2121
101.0968;
249.1127
Di-(2-ethylhe
Di-(2-ethylhexyl)
xyl)
hexahydro phthalate
396.3240
397.3318
113.1330;
155.0708;
hexahydro
267.1960
phthalate a
Dioctyl
Dioctyl isophthalate
4654-18-6
390.2770
391.2848
isophthalatea
149.0239;
167.0344;
279.1596
DBSa
Dibutyl Sebacate
109-43-3
314.2457
315.2535
185.1178;
241.1782
DCSa
Bis(2-ethylhexyl)
Sebacate
122-62-3
426.3709
427.3787
185.1178;
315.2535
CDPa
Cresyl diphenyl
phosphate
26444-49-5
340.0864
341.0943
215.0262;
229.0418
TCPa
Tris(4-methylphenyl)
phosphate
1330-78-5
368.1177
369.1256
107.0497;
243.0575
TCEPa
Tris(2-chloroethyl)
phosphate
115-96-8
283.9539
284.9617
124.0004;
160.0004;
TCPPa
Tris(clorisopropyl)
phosphate
13674-84-5
326.0008
327.0086
174.9927；
215.0240
TDCPa
Tris(1,3-dichloro-2-prop
yl)phosphate
13674-87-8
427.8839
428.8917
137.0004;
208.9537
n-Butyl
n-Butyl fumarate
105-75-9
228.1362
229.1440
fumaratea
Decyl octyl
173.0814
Decyl octyl phthalate
119-07-3
418.3083
419.3161
phthalatea
DBMa
117.0188;
149.0239;
289.1804
Dibutyl maleate
105-76-0
228.1361
229.1440
117.0188;
155.0708;
173.0814
Butyl
Butyl cyclohexyl
cyclohexyl
phthalate
phthalatea
84-64-0
304.1674
305.1753
149.0239;
205.0865;
223.0970
Butyl
Butyl octyl phthalate
84-78-6
334.2144
335.2222
149.0239;
octylphthalat
205.0865;
ea
261.1491
DOIPa
bis(2-ethylhexyl)
isophthalate
137-89-3
390.2770
391.2848
113.1330;
167.0344;
279.1582
n-Hexyl
n-Hexyl decyl phthalate
390.2770
391.2848
149.0239;
decyl
233.1178;
phthalatea
289.1804
8-Methylnon
8-Methylnonyl octyl
yl octyl
phthalate
27380-66-1
418.3083
419.3161
85.1017;
149.0239;
phthalatea
261.1491
Butyl
Butyl 8-methylnonyl
8-methylnon
phthalate
42343-36-2
362.2457
363.2535
85.1017;
149.0239;
yl phthalatea
205.0865
Hexyl
Hexyl 8-methylnonyl
8-methylnon
phthalate
61702-81-6
390.2770
391.2848
85.1017;
149.0239;
yl phthalatea
233.1178
Bis
Bis (4-methylpentyl)
(4-methylpen
phthalate
146-50-9
334.2144
335.2222
149.0239;
205.0865;
tyl) phthalate
233.1178
2-ethyl hexyl
2-ethyl hexyl isodecyl
isodecyl
phthalate
418.3083
419.3161
85.1017;
149.0239;
phthalatea
167.0344
Trihexyl
Trihexyl
24817-92-3
486.3193
487.3271
301.1287;
2-acetoxy-1,
2-acetoxy-1,2,3-propane
385.2226;
2,3-propanetr
tricarboxylate
445.3165
icarboxylatea
Ditridecyl
Ditridecyl phthalate
119-06-2
530.4335
531.4413
149.0239;
phthalatea
163.0395;
331.2273
2-Ethylhexyl
2-Ethylhexyl-8-(3-octyl-
-8-(3-octyl-2-
2-oxiranyl) octanoate
410.3760
411.3838
263.2375;
281.2481
oxiranyl)
octanoatea
Dipropyl
Dipropyl Phthalate
131-16-8
250.1205
251.1283
Phthalatea
121.0290;
149.0239;
209.0814
Dioctyl
Dioctyl sebacate
2432-87-3
426.3709
427.3787
sebacatea
139.1123;
185.1178;
297.2430
Octyl
Octyl isodecyl phthalate
390.2770
391.2848
149.0239;
isodecyl
163.0395;
phthalatea
261.1491
a, Measured as [M+H]+; b, Measured as [M-H]-
Figure S1. ASAP-MS/MS spectrum of the protonated Cyasorb 3853 at m/z 424.4115.
Scheme S1. The dissociation mechanism of the protonated Cyasorb 3853 at m/z
424.4155.
Figure S2. ASAP-MS/MS spectrum of the protonated Antioxidant 405 at m/z
406.2535.
Scheme S2. The dissociation mechanism of the protonated Antioxidant 405 at m/z
406.2535.