MassBank Record: ET200805



 PRZ_M298; 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: ET200805
RECORD_TITLE: PRZ_M298; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min AC$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$SPLASH: splash10-00di-9000000000-d8f8f9f92c5141ee9403 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.92 53.0386 C4H5+ 1 53.0386 0.91 55.0179 C3H3O+ 1 55.0178 0.82 55.0542 C4H7+ 1 55.0542 -0.3 56.0495 C3H6N+ 1 56.0495 0.21 57.0573 C3H7N+ 1 57.0573 -0.4 57.0699 C4H9+ 1 57.0699 -0.04 58.0651 C3H8N+ 1 58.0651 -0.31 59.0492 C3H7O+ 1 59.0491 0.32 60.0808 C3H10N+ 1 60.0808 0.33 65.0385 C5H5+ 1 65.0386 -0.89 67.0542 C5H7+ 1 67.0542 0.01 69.0333 C4H5O+ 1 69.0335 -2.57 69.0698 C5H9+ 1 69.0699 -0.47 70.0651 C4H8N+ 1 70.0651 -0.44 71.0855 C5H11+ 1 71.0855 -0.98 73.0644 C4H9O+ 1 73.0648 -4.89 79.0542 C6H7+ 1 79.0542 -0.11 81.0699 C6H9+ 1 81.0699 0.19 83.0492 C5H7O+ 1 83.0491 0.39 83.0856 C6H11+ 1 83.0855 1.02 84.0808 C5H10N+ 1 84.0808 0.07 85.0284 C4H5O2+ 1 85.0284 -0.2 85.0886 C5H11N+ 1 85.0886 -0.46 85.1012 C6H13+ 1 85.1012 -0.04 86.0965 C5H12N+ 1 86.0964 0.79 87.0441 C4H7O2+ 1 87.0441 0.16 91.0542 C7H7+ 1 91.0542 -0.14 92.0576 C2H8N2O2+ 1 92.058 -4.67 93.0698 C7H9+ 1 93.0699 -1.36 95.0491 C6H7O+ 1 95.0491 -0.03 95.0855 C7H11+ 1 95.0855 -0.36 105.0699 C8H9+ 1 105.0699 0.06 106.0733 C3H10N2O2+ 1 106.0737 -3.35 108.0888 C3H12N2O2+ 1 108.0893 -4.64 109.0647 C7H9O+ 1 109.0648 -1.02 109.1013 C8H13+ 1 109.1012 1.49 113.0961 C7H13O+ 1 113.0961 -0.3 117.0696 C9H9+ 1 117.0699 -2.47 119.073 C8H9N+ 1 119.073 0.8 120.0808 C8H10N+ 1 120.0808 0.37 125.0151 C7H6Cl+ 1 125.0153 -1.3 131.0853 C10H11+ 1 131.0855 -1.68 132.9606 C5H3Cl2+ 1 132.9606 -0.54 133.1012 C10H13+ 1 133.1012 0.06 158.9762 C7H5Cl2+ 1 158.9763 -0.38 160.9553 C6H3Cl2O+ 2 160.9555 -1.73 161.9635 C6H4Cl2O+ 2 161.9634 1.03 166.9217 C5H2Cl3+ 1 166.9217 0.31 179.9294 C6H3Cl3+ 1 179.9295 -0.42 187.9789 C8H6Cl2O+ 2 187.979 -0.66 194.9167 C6H2Cl3O+ 1 194.9166 0.69 196.9321 C6H4Cl3O+ 1 196.9322 -0.85 PK$NUM_PEAK: 53 PK$PEAK: m/z int. rel.int. 53.0022 7337.2 17 53.0386 1160.7 2 55.0179 1199.9 2 55.0542 15494.7 37 56.0495 175516 428 57.0573 12363.5 30 57.0699 15339.9 37 58.0651 6629.4 16 59.0492 9517.1 23 60.0808 984.9 2 65.0385 1788 4 67.0542 26925.8 65 69.0333 1190.1 2 69.0698 17300 42 70.0651 409541.2 999 71.0855 2039.6 4 73.0644 990.5 2 79.0542 13769.4 33 81.0699 18680.7 45 83.0492 2690.6 6 83.0856 3896.6 9 84.0808 21314.7 51 85.0284 9575.7 23 85.0886 15260.3 37 85.1012 6518.6 15 86.0965 2015.9 4 87.0441 1762.5 4 91.0542 10537.6 25 92.0576 5299.5 12 93.0698 9214.8 22 95.0491 6432 15 95.0855 9004.8 21 105.0699 4324.7 10 106.0733 1823.5 4 108.0888 2049.3 4 109.0647 1331.5 3 109.1013 1008.2 2 113.0961 1580.1 3 117.0696 1417.5 3 119.073 1163.1 2 120.0808 1082.9 2 125.0151 4344.8 10 131.0853 1379.8 3 132.9606 6265.6 15 133.1012 1310.2 3 158.9762 5825.4 14 160.9553 1287.7 3 161.9635 11282.1 27 166.9217 6580.2 16 179.9294 4011 9 187.9789 6271.2 15 194.9167 5598.6 13 196.9321 4833 11 //