MassBank Record: ET200201



 PRZ_M353; 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: ET200201
RECORD_TITLE: PRZ_M353; 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 2002

CH$NAME: PRZ_M353 CH$NAME: MolPort-035-395-264 CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C13H15Cl3N2O3 CH$EXACT_MASS: 352.0148 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20) CH$LINK: PUBCHEM 57472173 CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 23255241
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.9 min AC$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$FOCUSED_ION: BASE_PEAK 430.8881 MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221 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$SPLASH: splash10-0a4i-0009000000-e94f6d8e01d1fa94e7ac PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0286 C3H4NO+ 1 70.0287 -2.39 70.0651 C4H8N+ 1 70.0651 -0.76 85.0886 C5H11N+ 1 85.0886 -0.46 105.0699 C8H9+ 1 105.0699 0.06 119.0491 C8H7O+ 2 119.0491 -0.63 194.9158 C6H2Cl3O+ 1 194.9166 -3.77 222.9478 C8H6Cl3O+ 1 222.9479 -0.39 239.9744 C8H9Cl3NO+ 2 239.9744 -0.11 244.029 C11H12Cl2NO+ 2 244.029 -0.12 265.9537 C9H7Cl3NO2+ 2 265.9537 -0.05 280.0055 C11H13Cl3NO+ 1 280.0057 -0.91 282.0214 C11H15Cl3NO+ 1 282.0214 0.19 283.9643 C9H9Cl3NO3+ 1 283.9643 0.26 308.0005 C12H13Cl3NO2+ 1 308.0006 -0.32 309.0037 C7H14Cl3N3O4+ 1 309.0044 -2.46 340.0269 C11H15Cl3N4O2+ 1 340.0255 3.96 353.022 C13H16Cl3N2O3+ 1 353.0221 -0.17 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 70.0286 94019.1 8 70.0651 37643 3 85.0886 17206.7 1 105.0699 61262.5 5 119.0491 15451.1 1 194.9158 15171.9 1 222.9478 21505.4 2 239.9744 193013.6 18 244.029 25496.3 2 265.9537 401901.6 38 280.0055 71621 6 282.0214 63159.8 6 283.9643 50931.9 4 308.0005 10479856 999 309.0037 25020.7 2 340.0269 26966 2 353.022 4504786.5 429 //