MassBank Record: ET200104



 PRZ_M282; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200104
RECORD_TITLE: PRZ_M282; LC-ESI-QFT; MS2; CE: 50; 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 2001

CH$NAME: PRZ_M282 CH$NAME: 67747-01-7 CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C11H14Cl3NO CH$EXACT_MASS: 281.0141 CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 CH$LINK: CAS 67747-01-7 CH$LINK: PUBCHEM 3842173 CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3067696
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal) AC$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 13.1 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 199.1689 MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 MS$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: splash10-052r-9100000000-4d9954a5b1130226247d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.31 59.0729 C3H9N+ 1 59.073 -0.74 72.0807 C4H10N+ 1 72.0808 -1.1 86.0964 C5H12N+ 1 86.0964 -0.54 158.9761 C7H5Cl2+ 1 158.9763 -0.96 161.9633 C6H4Cl2O+ 2 161.9634 -0.48 179.9295 C6H3Cl3+ 1 179.9295 0 186.9709 C8H5Cl2O+ 2 186.9712 -1.4 187.9789 C8H6Cl2O+ 2 187.979 -0.58 189.9818 C7H6Cl2NO+ 1 189.9821 -1.75 194.9166 C6H2Cl3O+ 1 194.9166 0.38 196.932 C6H4Cl3O+ 1 196.9322 -1.23 222.9476 C8H6Cl3O+ 1 222.9479 -1.28 282.0213 C11H15Cl3NO+ 1 282.0214 -0.35 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 58.0651 3468758.2 633 59.0729 77939.2 14 72.0807 1773378.1 324 86.0964 5465786.5 999 158.9761 245937.5 44 161.9633 89022.8 16 179.9295 86379.8 15 186.9709 58864.1 10 187.9789 302832.4 55 189.9818 67273.6 12 194.9166 534018.4 97 196.932 326428.4 59 222.9476 483984.8 88 282.0213 561980.3 102 //