MassBank Record: ET200802



 PRZ_M298; 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: ET200802
RECORD_TITLE: PRZ_M298; 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 3 structure)
COMMENT: INTERNAL_ID 2008

CH$NAME: PRZ_M298 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C11H14Cl3NO2 CH$EXACT_MASS: 297.0090 CH$SMILES: CC(O)CNCCOC1=C(Cl)C=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C11H14Cl3NO2/c1-7(16)6-15-2-3-17-11-9(13)4-8(12)5-10(11)14/h4-5,7,15-16H,2-3,6H2,1H3 CH$LINK: INCHIKEY CCROUVCATXGAFZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min AC$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$FOCUSED_ION: BASE_PEAK 215.1641 MS$FOCUSED_ION: PRECURSOR_M/Z 298.0163 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$SPLASH: splash10-0002-0090000000-ffc16bcabf5a65adf77a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -0.47 57.0699 C4H9+ 1 57.0699 -0.11 67.0542 C5H7+ 1 67.0542 -0.67 69.0699 C5H9+ 1 69.0699 -0.25 70.065 C4H8N+ 1 70.0651 -1.31 71.049 C4H7O+ 1 71.0491 -1.61 71.0854 C5H11+ 1 71.0855 -1.41 81.0699 C6H9+ 1 81.0699 -0.09 83.0855 C6H11+ 1 83.0855 0.01 84.0808 C5H10N+ 1 84.0808 0.07 85.0886 C5H11N+ 1 85.0886 -0.37 85.1011 C6H13+ 1 85.1012 -0.58 87.0441 C4H7O2+ 1 87.0441 0.42 88.0756 C4H10NO+ 1 88.0757 -0.77 93.0698 C7H9+ 1 93.0699 -0.7 95.0854 C7H11+ 1 95.0855 -1.33 97.0648 C6H9O+ 2 97.0648 0.6 97.1012 C7H13+ 1 97.1012 0.2 102.0914 C5H12NO+ 1 102.0913 0.49 107.0855 C8H11+ 1 107.0855 -0.46 108.0888 C3H12N2O2+ 1 108.0893 -4.57 111.1167 C8H15+ 1 111.1168 -1.14 113.096 C7H13O+ 1 113.0961 -1.04 121.101 C9H13+ 1 121.1012 -1.08 123.1167 C9H15+ 1 123.1168 -1.07 178.086 C10H12NO2+ 1 178.0863 -1.28 188.9867 C8H7Cl2O+ 2 188.9868 -0.81 239.9748 C8H9Cl3NO+ 2 239.9744 1.73 280.0057 C11H13Cl3NO+ 1 280.0057 0.08 298.0163 C11H15Cl3NO2+ 1 298.0163 0.05 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 56.0494 7660.3 4 57.0699 11515.4 6 67.0542 6401 3 69.0699 22058.2 12 70.065 48791.3 27 71.049 4436.8 2 71.0854 6957.1 3 81.0699 12157 6 83.0855 17810.3 9 84.0808 54307.6 30 85.0886 46707.5 26 85.1011 8990.1 5 87.0441 2934.1 1 88.0756 2326.3 1 93.0698 2240.6 1 95.0854 10219.6 5 97.0648 2018.6 1 97.1012 14244 7 102.0914 19392.2 10 107.0855 5125.2 2 108.0888 8759.3 4 111.1167 6027.7 3 113.096 13330.6 7 121.101 7878 4 123.1167 2296.6 1 178.086 5599 3 188.9867 2299.4 1 239.9748 2304.7 1 280.0057 826624.6 462 298.0163 1784744.9 999 //