MassBank Record: ET200804



 PRZ_M298; 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: ET200804
RECORD_TITLE: PRZ_M298; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min AC$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$SPLASH: splash10-00di-9000000000-1cb79d476ed380da8531 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.56 55.0543 C4H7+ 1 55.0542 0.6 56.0495 C3H6N+ 1 56.0495 0.28 57.0573 C3H7N+ 1 57.0573 0.47 57.0699 C4H9+ 1 57.0699 -0.24 58.0652 C3H8N+ 1 58.0651 0.47 59.0491 C3H7O+ 1 59.0491 -0.32 65.0385 C5H5+ 1 65.0386 -0.66 67.0542 C5H7+ 1 67.0542 -0.33 68.0497 C4H6N+ 1 68.0495 3.4 69.0699 C5H9+ 1 69.0699 -0.14 70.0651 C4H8N+ 1 70.0651 -0.33 71.0855 C5H11+ 1 71.0855 -0.44 74.06 C3H8NO+ 1 74.06 0.03 79.0542 C6H7+ 1 79.0542 -0.2 81.0699 C6H9+ 1 81.0699 0.01 83.0492 C5H7O+ 1 83.0491 0.67 83.0855 C6H11+ 1 83.0855 -0.63 84.0808 C5H10N+ 1 84.0808 0.16 85.0285 C4H5O2+ 1 85.0284 0.7 85.0886 C5H11N+ 1 85.0886 -0.01 85.1012 C6H13+ 1 85.1012 -0.04 86.0964 C5H12N+ 1 86.0964 -0.01 91.0543 C7H7+ 1 91.0542 0.36 93.0699 C7H9+ 1 93.0699 0.04 95.0491 C6H7O+ 1 95.0491 -0.51 95.0855 C7H11+ 1 95.0855 -0.44 96.089 C2H12N2O2+ 1 96.0893 -3.91 97.0648 C6H9O+ 1 97.0648 -0.42 97.1012 C7H13+ 1 97.1012 -0.27 102.0915 C5H12NO+ 1 102.0913 1.91 105.0698 C8H9+ 1 105.0699 -0.6 106.0732 C3H10N2O2+ 1 106.0737 -4.79 107.0855 C8H11+ 1 107.0855 0.11 108.0889 C3H12N2O2+ 1 108.0893 -3.65 109.1012 C8H13+ 1 109.1012 0.37 113.096 C7H13O+ 1 113.0961 -0.64 117.0785 C5H11NO2+ 1 117.0784 0.33 119.0856 C9H11+ 1 119.0855 0.71 121.1012 C9H13+ 1 121.1012 -0.01 122.1045 C4H14N2O2+ 1 122.105 -3.65 123.1169 C9H15+ 1 123.1168 0.42 137.0597 C8H9O2+ 2 137.0597 0.3 137.0962 C9H13O+ 1 137.0961 1.13 144.1017 C7H14NO2+ 1 144.1019 -1.76 147.0804 C10H11O+ 2 147.0804 -0.01 148.0759 C9H10NO+ 1 148.0757 1.57 154.0178 C8H7ClO+ 2 154.018 -1.3 158.9763 C7H5Cl2+ 1 158.9763 0.29 159.9842 C7H6Cl2+ 1 159.9841 0.49 161.9634 C6H4Cl2O+ 2 161.9634 0.09 187.9791 C8H6Cl2O+ 2 187.979 0.56 194.9168 C6H2Cl3O+ 1 194.9166 1.24 194.9529 C7H6Cl3+ 1 194.953 -0.13 196.9321 C6H4Cl3O+ 1 196.9322 -0.69 222.9478 C8H6Cl3O+ 1 222.9479 -0.46 280.0056 C11H13Cl3NO+ 1 280.0057 -0.36 301.0141 C9H14Cl3N3O2+ 1 301.0146 -1.8 PK$NUM_PEAK: 58 PK$PEAK: m/z int. rel.int. 53.0022 5469.8 10 55.0543 9684.3 18 56.0495 147060.3 280 57.0573 11776.6 22 57.0699 17381.8 33 58.0652 6034.2 11 59.0491 8488.6 16 65.0385 1587 3 67.0542 29066.1 55 68.0497 1075.5 2 69.0699 36445.4 69 70.0651 524585.2 999 71.0855 8992.8 17 74.06 2016.9 3 79.0542 10552.4 20 81.0699 21327 40 83.0492 4808.8 9 83.0855 11652.1 22 84.0808 86452.3 164 85.0285 14102.8 26 85.0886 129081.2 245 85.1012 34511 65 86.0964 4583.3 8 91.0543 2514.2 4 93.0699 13020.3 24 95.0491 1969.4 3 95.0855 15431.3 29 96.089 9254.7 17 97.0648 4431.4 8 97.1012 5173.9 9 102.0915 7672.3 14 105.0698 2403.9 4 106.0732 1155.3 2 107.0855 6863.8 13 108.0889 7475.7 14 109.1012 5255.2 10 113.096 22100.3 42 117.0785 2179 4 119.0856 1435.3 2 121.1012 7265.8 13 122.1045 5293.8 10 123.1169 1067.2 2 137.0597 1205.4 2 137.0962 1714.5 3 144.1017 1103.8 2 147.0804 1117.6 2 148.0759 4520.2 8 154.0178 1847.4 3 158.9763 6903.2 13 159.9842 1786.7 3 161.9634 1778 3 187.9791 6804.5 12 194.9168 5230.3 9 194.9529 1405.9 2 196.9321 9247.8 17 222.9478 11936.4 22 280.0056 23861.9 45 301.0141 1074.2 2 //