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Analysis of Triazine Herbicides in Drinking
Water Using LC-MS/MS and TraceFinder
Software
Jonathan R. Beck, Jamie K. Humphries, Louis Maljers, Kristi Akervik, Charles Yang, Dipankar Ghosh
Thermo Fisher Scientific, San Jose, CA
Introduction
Thermo Scientific TraceFinder software includes built-in
workflows for streamlining routine analyses in
environmental and food safety laboratories. By
incorporating a database of liquid chromatography-mass
spectrometry (LC/MS) methods that can be customized to
include unique compounds, TraceFinder
™
allows the
analyst to access commonly encountered contaminants
found in the environment. To demonstrate the capabilities
of this software, a mixture of triazine compounds spiked
into drinking water samples was analyzed. Using direct
injections of 20 mL samples (with on-line
preconcentration), low- and sub-pg/mL (ppt) levels were
detected. The ability to analyze these drinking water
samples with on-line preconcentration saves considerable
time and expense compared to solid phase extraction
techniques.
Goal
To demonstrate the ease-of-use of TraceFinder software
for the analysis of triazine herbicides in water samples.
Experimental Conditions
Sample Preparation
Water with 0.1% formic acid was spiked with a mixture
of triazines ranging from 0.1 pg/mL to 10.0 pg/mL. The
following triazines were used: ametryn, atraton, atrazine,
prometon, prometryn, propazine, secbumeton, simazine,
simetryn, terbutryn, and terbuthylazine (Ultra Scientific,
North Kingstown, RI).
HPLC
HPLC analysis was performed using the Thermo Scientific
Surveyor Plus LC pump for loading the samples and a
Thermo Scientific Accela UHPLC pump for the elution of
the compounds. The autosampler was an HTC-Pal
Autosampler (CTC Analytics, Zwingen, Switzerland)
equipped with a 20 mL loop.
Sequential 5 mL syringe fills were used to load the
20 mL loop in 4 steps by using a custom CTC macro.
Using the Thermo Scientific Equan online sample
enrichment system, 20 mL samples of spiked water,
commercial bottled water, diet soda, and blanks (reagent
water) were injected directly onto a loading column
(Thermo Scientific Hypersil GOLD 20 × 2.1 mm, 12 µm).
After an appropriate time, depending on the volume
injected, a multi-port valve was switched to enable the
loading column to be back-flushed onto the analytical
column (Hypersil GOLD
™
50 × 2.1 mm, 3 µm), where the
compounds were separated prior to introduction into a
triple stage quadrupole mass spectrometer. After all of the
compounds were eluted, the valve was switched back to
the starting position. The loading column and the
analytical column were cleaned with a high organic
mobile phase and equilibrated.
MS
MS analysis was carried out on a Thermo Scientific TSQ
Quantum Access MAX triple stage quadrupole mass
spectrometer with an electrospray ionization (ESI) source.
The MS conditions were as follows:
Ion source polarity:
Positive ion mode
Spray voltage:
4000 V
Sheath gas pressure (N
2
):
30 units
Auxiliary gas pressure (N
2
):
5 units
Ion transfer tube temperature:
380 °C
Collision gas (Ar):
1.5 mTorr
Q1/Q3 Peak resolution:
0.7 Da
Scan width:
0.002 Da
Software
Data collection and processing was handled by
TraceFinder software. TraceFinder includes methods
applicable to the environmental and food safety markets,
as well as a comprehensive Compound Datastore (CDS).
The CDS includes selective reaction monitoring (SRM)
transitions and collision energies for several hundred
pesticides, herbicides, personal care products, and
pharmaceutical compounds that are of interest to the
environmental and food safety fields. A user can select one
of the included methods in TraceFinder, or quickly
develop new or modified methods by using the pre-
existing SRM transition information in the CDS, thus
eliminating time-consuming compound optimizations.
Key Words
• TSQ Quantum
Access MAX
• TraceFinder
software
• Water analysis
• Environmental
Application
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