TY - JOUR
T1 - Suspect, non-target and target screening of emerging pollutants using data independent acquisition
T2 - Assessment of a Mediterranean River basin
AU - Ccanccapa-Cartagena, Alexander
AU - Pico, Yolanda
AU - Ortiz, Xavier
AU - Reiner, Eric J.
N1 - Funding Information:
This work has been supported by the Spanish Ministry of Science, Innovation and Universities and the ERDF (European Regional Development Funds) through the project GCL2015-64454-C2-1-R (ECO2risk-dds) and the project RTI2018-097158-B-C31 (Wetanpack) and through the Generalitat Valenciana (ANTROPOCEN@, PROMETEO/2018/155). A. Ccanccapa gratefully acknowledges the Conselleria D'Educació, Cultura i Sport de la Generalitat Valenciana for the financial support through “Santiago Grisolía” Scholarship Program. We gratefully acknowledge the contributions of Irene Gimeno, Claudia Keller and Giuly Lazzaretti.
Publisher Copyright:
© 2019
PY - 2019/10/15
Y1 - 2019/10/15
N2 - A single workflow based on three approaches (target, suspected and non-target screening) using liquid chromatography coupled to quadrupole-time-of-flight mass spectrometry (LC-QTOF-MS) in data independent acquisition mode (DIA) was developed to assess the presence of emerging pollutants (EPs) in water and sediments from a Mediterranean River Basin. Identification of potential contaminants was based on mass accuracy, isotopic ratio pattern, theoretical fragmentation, and retention time using Waters UNIFI software. In the suspect screening against a library containing 2200 components, 68 contaminants were tentatively identified, 6 of which were confirmed and quantified with analytical standards. Non-target screening (NTS) required additional manual processing and the aid of an on-line database (ChemSpider) to tentatively identify compounds. Eprosartan, an antihypertensive drug not included in the library used for suspected screening, was confirmed and semi-quantified. The identification of Eprosartan proved the workflow to be functional for NTS. Target screening of 171 pesticides and 33 pharmaceuticals and personal care products (PPCPs) including the compounds confirmed using suspect (6) and non target (1) screening achieved monitoring of the most abundant contaminants from the head to the mouth of the Turia basin to establish their spatial distribution. QTOF-MS screening versatility with its high-resolution capability allows for a comprehensive assessment of EPs in the aquatic environment.
AB - A single workflow based on three approaches (target, suspected and non-target screening) using liquid chromatography coupled to quadrupole-time-of-flight mass spectrometry (LC-QTOF-MS) in data independent acquisition mode (DIA) was developed to assess the presence of emerging pollutants (EPs) in water and sediments from a Mediterranean River Basin. Identification of potential contaminants was based on mass accuracy, isotopic ratio pattern, theoretical fragmentation, and retention time using Waters UNIFI software. In the suspect screening against a library containing 2200 components, 68 contaminants were tentatively identified, 6 of which were confirmed and quantified with analytical standards. Non-target screening (NTS) required additional manual processing and the aid of an on-line database (ChemSpider) to tentatively identify compounds. Eprosartan, an antihypertensive drug not included in the library used for suspected screening, was confirmed and semi-quantified. The identification of Eprosartan proved the workflow to be functional for NTS. Target screening of 171 pesticides and 33 pharmaceuticals and personal care products (PPCPs) including the compounds confirmed using suspect (6) and non target (1) screening achieved monitoring of the most abundant contaminants from the head to the mouth of the Turia basin to establish their spatial distribution. QTOF-MS screening versatility with its high-resolution capability allows for a comprehensive assessment of EPs in the aquatic environment.
KW - Contamination profiling
KW - High-resolution-mass-spectrometry
KW - Non-target screening
KW - Suspected screening
KW - Target screening
KW - Turia river
UR - http://www.scopus.com/inward/record.url?scp=85067199553&partnerID=8YFLogxK
UR - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=pure_univeritat_ramon_llull&SrcAuth=WosAPI&KeyUT=WOS:000480316300037&DestLinkType=FullRecord&DestApp=WOS_CPL
U2 - 10.1016/j.scitotenv.2019.06.057
DO - 10.1016/j.scitotenv.2019.06.057
M3 - Article
C2 - 31207525
AN - SCOPUS:85067199553
SN - 0048-9697
VL - 687
SP - 355
EP - 368
JO - Science of the Total Environment
JF - Science of the Total Environment
ER -