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ESTRMN metadata Entropy Similarity Driven Transformation Reaction Molecular Networking Sartans

ABSTRACT: These included influents and effluents collected in January 2019 at 16 WWTPs located in 16 Chinese provinces, influents and effluents collected from August 2019 to October 2019, at 15 WWTPs in 15 Chinese provinces, effluents collected at 2 WWTPs in the Wujing river in August 2020. The full process samples at a certain WWTP in Nanjing, Jiangsu were collected twice, in March and June 2023, respectively. The names of positive and negative files are one-to-one correspondence. Unless otherwise noted, those containing nxx or n-xx are in negative ion mode. Both pxx and p-xx are in positive ion mode. In represents water inflow and out represents water outflow. If there are only in and digits, it is positive ion mode.

INSTRUMENT(S): Q Exactive

ORGANISM(S): Environmental Sample Wastewater

SUBMITTER: Weisi

PROVIDER: MSV000096860 | MassIVE | Wed Jan 15 20:15:00 GMT 2025

REPOSITORIES: MassIVE

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Project description:<p>The sample to be tested was fully ground into powder in the grinder, 50 mg of the sample was freeze-dried, 1000 μL of the extraction solution containing the inner target was added (methanol:acetonitrile:water, 2:2:1, v/v/v, internal standard concentration 20 mg/L) and vortex mixed for 30 s; then add the steel ball to the 45 Hz grinder for 10 min, ultrasonic 10 min; the sample to be tested is obtained after filtration. When detecting metabolites, metabolite determination was performed based on the LC-MS system, which mainly consists of Waters Acquity I-Class PLUS ultra-high performance liquid tandem and Waters Xevo G2-XS QTof high-resolution mass spectrometer. Meanwhile, the Waters Acquity UPLC HSS T3 column (1.8 um 2.1 x 100 mm) was used as the chromatographic column. Positive and negative ion modes were used to determine the metabolites. Mobile phase A: 0.1% formic acid aqueous solution; Mobile phase B: 0.1% acetonitrile formate. The mobile phase conditions of liquid chromatography were as follows: the flow rate was 400 μL/min, 0.0 min: 98% flow A, 2% flow B; 0.25 min: 98% flow A, 2% flow B, 10.0 min: 2% flow A, 98% flow B; 13.0 min: 2% flow A, 98% flow B; 13.1 min: 98% flow A, 2% flow B; 15.0 min: 98% flow A, 2% flow B. MSe mode controlled by acquisition software (MassLynx v4.2, Waters) was used for primary and secondary mass spectrum data acquisition. ESI ion source parameters are as follows: Capillary voltage, 2500 V (positive ion mode) or -2000 V (negative ion mode); Cone hole voltage, 30 V; Ion source temperature, 100 °C; Desolvent temperature, 500 °C; Air flow rate, 50 L/h; Desolvent gas flow rate, 800 L/h; Plastic-nucleus ratio (m/z) collection range 50-1200 m/z. In the qualitative and quantitative analysis of metabolites, the original data collected by MassLynx v4.2 were processed by the Progenesis QI software for peak extraction, peak alignment, and other data, and the metabolites were identified based on the Progenesis QI software online METLIN database. Then, based on the results of the total score, MS2 score, and mass error (ppm), the metabolites were qualitatively determined.</p>

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ESTRMN metadata Entropy Similarity Driven Transformation Reaction Molecular Networking Sartans

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