MassBank Record: ET220104



 EP_M346; 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: ET220104
RECORD_TITLE: EP_M346; 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 2201

CH$NAME: EP_M346 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C17H13ClFN3O2 CH$EXACT_MASS: 345.0680 CH$SMILES: OC1=NN(C[C@]2(O[C@H]2C2=CC=CC=C2Cl)C2=CC=C(F)C=C2)C=N1 CH$IUPAC: InChI=1S/C17H13ClFN3O2/c18-14-4-2-1-3-13(14)15-17(24-15,9-22-10-20-16(23)21-22)11-5-7-12(19)8-6-11/h1-8,10,15H,9H2,(H,21,23)/t15-,17-/m0/s1 CH$LINK: INCHIKEY ZSDOCYUTMYKRND-RDJZCZTQSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min AC$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$FOCUSED_ION: BASE_PEAK 387.18 MS$FOCUSED_ION: PRECURSOR_M/Z 346.0753 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$SPLASH: splash10-0002-9700000000-2d9b7bf97c5caa944dae PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0182 ClH6N+ 1 55.0183 -1.52 65.0387 C5H5+ 1 65.0386 1.93 67.0543 C5H7+ 2 67.0542 1.62 69.07 C5H9+ 2 69.0699 1.16 73.0648 C4H9O+ 1 73.0648 -0.51 74.015 CHFN3+ 2 74.0149 1.15 75.0229 C6H3+ 2 75.0229 0.15 77.0386 C6H5+ 2 77.0386 0.31 79.0543 C6H7+ 2 79.0542 1.29 81.0698 C6H9+ 2 81.0699 -0.54 83.0492 C5H7O+ 2 83.0491 0.72 85.0283 C4H5O2+ 1 85.0284 -0.86 86.0349 C2H4N3O+ 1 86.0349 0.66 91.0542 C7H7+ 2 91.0542 -0.02 93.0698 C7H9+ 2 93.0699 -0.65 95.0289 C6H4F+ 1 95.0292 -2.75 95.0492 C6H7O+ 3 95.0491 0.73 95.0855 C7H11+ 2 95.0855 0 98.9842 CH4ClO3+ 1 98.9843 -1.2 101.0386 C8H5+ 2 101.0386 0.56 102.0217 C6H2N2+ 1 102.0212 4.02 105.0447 C6H5N2+ 1 105.0447 -0.33 105.0699 C8H9+ 2 105.0699 0.27 107.0855 C8H11+ 2 107.0855 0.13 109.045 C7H6F+ 1 109.0448 2.24 109.0648 C7H9O+ 3 109.0648 0.02 109.1012 C8H13+ 2 109.1012 -0.12 111.0439 CH6FN3O2+ 2 111.0439 0.83 113.0153 C6H6Cl+ 2 113.0153 0.71 113.0397 C6H6FO+ 2 113.0397 -0.14 117.07 C9H9+ 2 117.0699 0.75 119.0492 C8H7O+ 3 119.0491 0.42 119.0855 C9H11+ 2 119.0855 0.1 121.0448 C8H6F+ 1 121.0448 0.13 123.024 C7H4FO+ 2 123.0241 -0.17 123.0352 C6H4FN2+ 1 123.0353 -0.69 129.0447 C8H5N2+ 1 129.0447 0.18 131.0856 C10H11+ 2 131.0855 0.6 133.1013 C10H13+ 2 133.1012 1.16 135.0804 C9H11O+ 3 135.0804 -0.15 136.0841 C4H12N2O3+ 1 136.0842 -1.31 137.0964 C9H13O+ 2 137.0961 2.51 138.9948 C7H4ClO+ 2 138.9945 1.84 139.0056 C6H4ClN2+ 2 139.0058 -1.26 141.0102 C7H6ClO+ 2 141.0102 0.51 162.068 C7H13ClNO+ 3 162.068 -0.07 163.1122 C6H14FN3O+ 1 163.1115 3.92 196.069 C14H9F+ 1 196.0683 3.69 231.9802 C11H3ClNO3+ 2 231.9796 2.58 249.9912 C17NO2+ 1 249.9924 -4.54 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 55.0182 1627.6 3 65.0387 1120.5 2 67.0543 12320 26 69.07 5773.9 12 73.0648 1045.9 2 74.015 1238.9 2 75.0229 16572.9 35 77.0386 5545.5 11 79.0543 12111.5 25 81.0698 10108.5 21 83.0492 1273.3 2 85.0283 1209.9 2 86.0349 33430.1 70 91.0542 32498.7 68 93.0698 8004.8 16 95.0289 1183.9 2 95.0492 15151 32 95.0855 5606 11 98.9842 471217.3 999 101.0386 13037 27 102.0217 1095.9 2 105.0447 6167.8 13 105.0699 7486.4 15 107.0855 7083.5 15 109.045 1243.9 2 109.0648 2042 4 109.1012 1470.7 3 111.0439 2811.3 5 113.0153 7111.2 15 113.0397 15153.4 32 117.07 1435.8 3 119.0492 30900.6 65 119.0855 4508.3 9 121.0448 218634.3 463 123.024 40219.9 85 123.0352 32825.4 69 129.0447 91948.8 194 131.0856 1201.8 2 133.1013 1274.7 2 135.0804 18190.3 38 136.0841 2386.2 5 137.0964 1567 3 138.9948 2724.9 5 139.0056 1647.6 3 141.0102 4818 10 162.068 1067.9 2 163.1122 1317.4 2 196.069 1126.5 2 231.9802 1511.6 3 249.9912 1652 3 //