MassBank Record: ET200901



 PRZ_M429; LC-ESI-QFT; MS2; CE: 10; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200901
RECORD_TITLE: PRZ_M429; LC-ESI-QFT; MS2; CE: 10; R=35000; [M+H]+
DATE: 2016.03.01
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 2009

CH$NAME: PRZ_M429 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H19Cl3N2O4S CH$EXACT_MASS: 428.0131 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)SCC(N)C(O)=O CH$IUPAC: InChI=1S/C15H19Cl3N2O4S/c1-2-3-20(15(23)25-8-12(19)14(21)22)4-5-24-13-10(17)6-9(16)7-11(13)18/h6-7,12H,2-5,8,19H2,1H3,(H,21,22) CH$LINK: INCHIKEY HUHAANSJHKXOQG-UHFFFAOYSA-N
AC$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 POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 (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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min AC$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$FOCUSED_ION: BASE_PEAK 315.171 MS$FOCUSED_ION: PRECURSOR_M/Z 429.0204 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9
PK$SPLASH: splash10-004i-0004900000-1513efba3d3fa18b1e86 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0808 C3H10N+ 1 60.0808 0.39 70.0285 C3H4NO+ 1 70.0287 -4.03 76.0215 C2H6NS+ 1 76.0215 -1.14 83.0854 C6H11+ 1 83.0855 -2.1 113.0961 C7H13O+ 2 113.0961 0.1 127.1116 C8H15O+ 3 127.1117 -0.84 222.9482 C8H6Cl3O+ 3 222.9479 1.32 239.9745 C8H9Cl3NO+ 6 239.9744 0.2 265.9534 C12H4Cl2O3+ 3 265.9532 0.75 280.0053 C14H10Cl2O2+ 5 280.0052 0.18 282.0214 C11H15Cl3NO+ 5 282.0214 0.08 283.9654 C10H5ClN2O4S+ 3 283.9653 0.41 308.0006 C12H13Cl3NO2+ 3 308.0006 -0.12 309.0038 C13H16Cl3S+ 1 309.0033 1.69 318.9222 C14H2Cl3N2O+ 2 318.9227 -1.78 326.011 C12H15Cl3NO3+ 3 326.0112 -0.59 340.027 C13H17Cl3NO3+ 2 340.0269 0.46 341.988 C15H12Cl2O3S+ 2 341.9879 0.47 383.0151 C14H18Cl3N2O2S+ 1 383.0149 0.57 411.9939 C15H17Cl3NO4S+ 1 411.9938 0.22 429.0203 C15H20Cl3N2O4S+ 1 429.0204 -0.22 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 60.0808 5743.6 2 70.0285 12445.5 5 76.0215 19790.7 8 83.0854 2479 1 113.0961 15169.6 6 127.1116 7171.8 3 222.9482 2560 1 239.9745 21666.1 9 265.9534 25993.7 11 280.0053 2503.7 1 282.0214 104949.2 45 283.9654 2575.8 1 308.0006 1106944.2 484 309.0038 6965.8 3 318.9222 9322.9 4 326.011 35041.3 15 340.027 6463.8 2 341.988 23642.9 10 383.0151 52121.9 22 411.9939 54183.4 23 429.0203 2281780.8 999 //