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Thermo Scienti c Poster Note
•
PN ASMS13_T589_Yang_E 07/13S
Conclusion
It is demonstrated that the co
software is a powerful tool in t
improved data quality, confide
the lack of a analytical standar
confirmation of non-targeted c
the false-identification of CEC
True positive identificati
compounds including p
compounds and environ
To achieve unambiguou
mass resolving power o
mm UHPLC column tha
maximum of 3–5 sec.
Identification by accurat
intensity of M/(M+1) can
ion(s), as suggested by
UHPLC information can
results.
References
1. “The Determination of E
by Liquid Chromatograp
Ministry of the Environm
laboratoryservicesbranc
2. “Method validation and
in food and feed” , Docu
Acknowledge
We would like to thank Dr. Vin
providing valuable suggestion
Splenda is a Registered trademark of
Microsoft Corporation. Waters is a trade
Fisher Scientific and its subsidiaries. Th
manner that might infringe the intellectu
Table 2 lists screening results of non-targeted compounds found in these 10 WWTP
samples along with their occurrence in both the positive and negative mode using the
312 CEC database. Of the 48 compounds in the top 10
th
percentile of area counts,
bisphenol A was the only one positively identified.
sis.
sing UHPLC-Orbitrap MS.
s accurate mass of the monoisotopic
ties of the M/(M+1) peaks and
anual inspection of line shape of the
mass spectrum will also improve the
ure 4 shows examples of true
common primary metabolite of the
containing xenobiotic 3,5-dibromo-4-
ner sucralose (Splenda®) (4C).
tification of desethylatrazine, an
. The mono-isotopic peak M has a
ect Gaussian shape and can be
mismatch of chlorine isotopic pattern
esethylatrazine.
1, PE #2, PE #2, SE #1, FE Permate Permate
952.5 4026.5 <MDL <MDL 105.0 <MDL
143.5 579.5 288.5 <MDL <MDL <MDL
<MDL 165.0 <MDL 3419.5 110.0 72.5
53.0 109.0 23.0 <MDL <MDL <MDL
426.5 <MDL 35.0 <MDL 288.0 105.5
<MDL <MDL <MDL <MDL <MDL <MDL
24.0 235.5 115.0 <MDL 262.0 183.5
304.5 319.5 315.0 298.5 606.5 536.0
<MDL 338.5 <MDL <MDL <MDL <MDL
<MDL 148.5 <MDL <MDL <MDL <MDL
8.0 11.0 9.5 <MDL 976.5 636.5
<MDL 118.5 54.5 <MDL 32.5 35.5
<MDL 125.5 49.0 <MDL <MDL <MDL
<MDL 957.5 <MDL <MDL 108.5 <MDL
211.0 1675.5 213.0 249.0 3621.5 3383.5
678.0 1531.0 1337.0 <MDL 1441.0 345.5
216.5 <MDL <MDL <MDL <MDL <MDL
174.0 125.0 77.5 127.0 260.0 227.0
237.0 166.5 170.0 196.0 159.5 159.5
176.5 532.0 247.5 411.0 <MDL <MDL
<MDL <MDL <MDL 343.5 777.5 912.0
ng/L
FIGURE 4
.
Examples of true-positive identification.
FIGURE 5
.
Example of a false-positive identification.
TABLE 2. Results of non-tar
Carbamazepine).
Compound Name
Benzotriazol
Methyl-Benzotriazol
N,N-Didesvenlafaxin
N-Desvenlafaxine
O-Desvenlafaxine
Tramadol
Venlafaxine
Lamotrigin
Metoprolol
Acridine
Dinoseb
n-Perfluorooctanoic acid
Galaxolidone
Nonylphenol monoethoxylate
Perfluorooctane sulfonate
Carbamazepine-10,11-epoxide
10,11-Epoxide-CBZ
OH-CBZ
Fenofibric-Acid
3-Phenoxybenzoic acid
Sucralose
Nonylphenol diethoxylate
Di-OH-CBZ
Perfluorohexane sulfonate
cted
B SPE
Grab sample collected in
1-L brown glass bottles
sis
Quantitative and non-targeted
analysis by TraceFinder software