MassBank Record: ET200105



 PRZ_M282; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200105
RECORD_TITLE: PRZ_M282; LC-ESI-QFT; MS2; CE: 70; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal) AC$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: splash10-0a4i-9600000000-322e033b6123e9e7c146 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.42 58.0651 C3H8N+ 1 58.0651 -0.12 72.0808 C4H10N+ 1 72.0808 -0.25 82.9451 CHCl2+ 1 82.945 1.35 86.0964 C5H12N+ 1 86.0964 -0.63 125.0149 C7H6Cl+ 1 125.0153 -3.01 132.9606 C5H3Cl2+ 1 132.9606 -0.54 158.9763 C7H5Cl2+ 1 158.9763 0.38 160.9556 C6H3Cl2O+ 2 160.9555 0.27 161.9632 C6H4Cl2O+ 2 161.9634 -0.76 166.9216 C5H2Cl3+ 1 166.9217 -0.52 179.9295 C6H3Cl3+ 1 179.9295 0.08 194.9166 C6H2Cl3O+ 1 194.9166 0.38 196.9319 C6H4Cl3O+ 1 196.9322 -1.62 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0022 47072.9 23 58.0651 1966498 999 72.0808 457104.2 232 82.9451 58033.1 29 86.0964 888939.6 451 125.0149 83207.6 42 132.9606 375968.2 190 158.9763 264605.4 134 160.9556 102275.1 51 161.9632 629529.4 319 166.9216 659292.2 334 179.9295 80056.8 40 194.9166 226003.1 114 196.9319 82147.6 41 //