MassBank Record: ET200101



 PRZ_M282; 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: ET200101
RECORD_TITLE: PRZ_M282; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 (nominal) AC$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 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: splash10-001i-0090000000-87b7a821054e89de3f7b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0651 C3H8N+ 1 58.0651 -0.38 72.0807 C4H10N+ 1 72.0808 -1.31 86.0964 C5H12N+ 1 86.0964 -0.8 222.9478 C8H6Cl3O+ 1 222.9479 -0.12 239.974 C8H9Cl3NO+ 1 239.9744 -1.83 247.0521 C11H15Cl2NO+ 1 247.0525 -1.64 282.0212 C11H15Cl3NO+ 1 282.0214 -0.68 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 58.0651 625161.9 4 72.0807 1621508.9 11 86.0964 7406840 50 222.9478 208843 1 239.974 401517.9 2 247.0521 165994.5 1 282.0212 146792384 999 //