MassBank Record: ET201003



 PRZ_M239; 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: ET201003
RECORD_TITLE: PRZ_M239; LC-ESI-QFT; MS2; CE: 30; 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 2010

CH$NAME: PRZ_M239 CH$NAME: 2-(2,4,6-trichlorophenoxy)ethanamine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C8H8Cl3NO CH$EXACT_MASS: 238.9671 CH$SMILES: NCCOC1=C(Cl)C=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C8H8Cl3NO/c9-5-3-6(10)8(7(11)4-5)13-2-1-12/h3-4H,1-2,12H2 CH$LINK: PUBCHEM 7139321 CH$LINK: INCHIKEY SUSCJRQKCYABMX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5481558
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 12.2 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 215.1643 MS$FOCUSED_ION: PRECURSOR_M/Z 239.9744 MS$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: splash10-000i-1290000000-e64d5fefa5ec0cdca455 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 0.83 59.0492 C3H7O+ 1 59.0491 1.55 67.0543 C5H7+ 1 67.0542 0.7 69.0699 C5H9+ 1 69.0699 0.19 71.0492 C4H7O+ 1 71.0491 0.53 73.0284 C3H5O2+ 1 73.0284 -0.5 81.0699 C6H9+ 1 81.0699 0.48 85.0647 C5H9O+ 1 85.0648 -0.84 86.06 C4H8NO+ 1 86.06 -0.53 87.0442 C4H7O2+ 1 87.0441 1.48 89.0597 C4H9O2+ 1 89.0597 0.25 91.0543 C7H7+ 1 91.0542 0.36 93.0698 C7H9+ 1 93.0699 -0.54 97.065 C6H9O+ 1 97.0648 2.41 101.0598 C5H9O2+ 1 101.0597 1.37 105.0337 C7H5O+ 2 105.0335 1.74 105.07 C8H9+ 1 105.0699 0.93 110.0601 C6H8NO+ 1 110.06 0.43 119.0492 C8H7O+ 1 119.0491 0.91 126.0215 C8H2N2+ 1 126.0212 2.09 126.0549 C6H8NO2+ 1 126.055 -0.45 137.0598 C8H9O2+ 1 137.0597 0.52 194.9533 C7H6Cl3+ 1 194.953 1.82 222.948 C8H6Cl3O+ 1 222.9479 0.43 239.9746 C8H9Cl3NO+ 1 239.9744 0.71 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 57.0699 1863.5 10 59.0492 1072.5 6 67.0543 1166.1 6 69.0699 1477.2 8 71.0492 1281.3 7 73.0284 5445.3 31 81.0699 1792.2 10 85.0647 3691.3 21 86.06 939.7 5 87.0442 2148.3 12 89.0597 4997.2 28 91.0543 2035.2 11 93.0698 1595.8 9 97.065 1480 8 101.0598 6511.8 37 105.0337 1408.6 8 105.07 10795.6 62 110.0601 1031.2 5 119.0492 22605.5 130 126.0215 954.9 5 126.0549 2010.6 11 137.0598 1324.2 7 194.9533 896.9 5 222.948 19090.5 110 239.9746 172710.8 999 //