MassBank Record: ET201452



 PRZ_M469; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET201452
RECORD_TITLE: PRZ_M469; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
DATE: 2016.02.19
AUTHORS: A. Roesch, E. Schymanski, J. Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
PUBLICATION: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2014

CH$NAME: PRZ_M469 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16Cl3N3O6S CH$EXACT_MASS: 470.9825 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C(OS(O)(=O)=O)=C1Cl)C(=O)N1C=CN=C1 CH$IUPAC: InChI=1S/C15H16Cl3N3O6S/c1-2-4-20(15(22)21-5-3-19-9-21)6-7-26-13-10(16)8-11(17)14(12(13)18)27-28(23,24)25/h3,5,8-9H,2,4,6-7H2,1H3,(H,23,24,25) CH$LINK: INCHIKEY AGQNYUSTLRWZPV-UHFFFAOYSA-N
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$CHROMATOGRAPHY: FLOW_GRADIENT 87/13/0 at 0 min, 7/93/0 at 20 min, 0/0/100 at 20.2-26 min, 87/13/0 at 26.2 min, 87/13/0 at 32.3 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol
MS$FOCUSED_ION: BASE_PEAK 194.0619 MS$FOCUSED_ION: PRECURSOR_M/Z 469.9753 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9
PK$SPLASH: splash10-0a4l-2098000000-79abf882d625db19ab0b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 96.9598 HO4S- 1 96.9601 -3.59 209.9049 C6HCl3O2- 1 209.9048 0.77 390.0189 C15H15Cl3N3O3- 1 390.0184 1.21 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 67.0295 10940.00586 239 96.9598 1965.3 43 209.9049 45581.3 999 390.0189 42496.1 931 //