MassBank Record: ET200202



 PRZ_M353; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200202
RECORD_TITLE: PRZ_M353; LC-ESI-QFT; MS2; CE: 20; 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 20 (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$SPLASH: splash10-0a4i-0029000000-0e7c0ce7e989471ee16b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0444 C2H6NO+ 1 60.0444 -0.37 70.0287 C3H4NO+ 1 70.0287 -0.98 70.065 C4H8N+ 1 70.0651 -1.09 85.0885 C5H11N+ 1 85.0886 -0.64 98.9841 CH4ClO3+ 1 98.9843 -2.17 105.0698 C8H9+ 1 105.0699 -0.3 129.1021 C6H13N2O+ 1 129.1022 -1 140.0375 C9H4N2+ 1 140.0369 4.14 157.1019 C12H13+ 1 157.1012 4.76 174.9713 C7H5Cl2O+ 2 174.9712 0.67 194.9163 C6H2Cl3O+ 1 194.9166 -1.65 201.982 C8H6Cl2NO+ 3 201.9821 -0.27 222.9481 C8H6Cl3O+ 1 222.9479 0.84 237.9588 C8H7Cl3NO+ 2 237.9588 0.13 239.9744 C8H9Cl3NO+ 2 239.9744 0.01 244.0291 C11H12Cl2NO+ 2 244.029 0.26 245.0368 C11H13Cl2NO+ 2 245.0369 -0.42 265.9536 C9H7Cl3NO2+ 2 265.9537 -0.4 280.0056 C11H13Cl3NO+ 1 280.0057 -0.36 282.0211 C11H15Cl3NO+ 1 282.0214 -0.89 283.9642 C9H9Cl3NO3+ 1 283.9643 -0.07 297.9798 C10H11Cl3NO3+ 1 297.9799 -0.23 308.0005 C12H13Cl3NO2+ 1 308.0006 -0.42 309.0035 C7H14Cl3N3O4+ 1 309.0044 -2.95 353.022 C13H16Cl3N2O3+ 1 353.0221 -0.43 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 60.0444 10982.5 1 70.0287 513954.6 47 70.065 147289.1 13 85.0885 60175.8 5 98.9841 25718.8 2 105.0698 65673.1 6 129.1021 14397.5 1 140.0375 11511.7 1 157.1019 91340.7 8 174.9713 10773.5 1 194.9163 25231.8 2 201.982 56970.5 5 222.9481 81710.1 7 237.9588 26288.9 2 239.9744 514282.3 47 244.0291 136014.9 12 245.0368 38620.1 3 265.9536 1292621.6 120 280.0056 302215.8 28 282.0211 56955.3 5 283.9642 159280.8 14 297.9798 11285.1 1 308.0005 10734538 999 309.0035 14098.7 1 353.022 717861.4 66 //