MassBank Record: ET220301



 EP_M451; 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: ET220301
RECORD_TITLE: EP_M451; 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 2b)
COMMENT: INTERNAL_ID 2203

CH$NAME: EP_M451 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C20H20ClFN4O3S CH$EXACT_MASS: 450.0929 CH$SMILES: N[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O CH$IUPAC: InChI=1S/C20H20ClFN4O3S/c21-16-4-2-1-3-15(16)18(27)20(10-26-12-24-11-25-26,30-9-17(23)19(28)29)13-5-7-14(22)8-6-13/h1-8,11-12,17-18,27H,9-10,23H2,(H,28,29)/t17-,18+,20+/m0/s1 CH$LINK: INCHIKEY HPPQENYNPCPJDE-NLWGTHIKSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min AC$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$FOCUSED_ION: BASE_PEAK 219.0474 MS$FOCUSED_ION: PRECURSOR_M/Z 451.1001 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$SPLASH: splash10-03di-0149100000-7f7da43aceffe088dbf9 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 64.0031 H2NO3+ 1 64.0029 3.53 65.1448 FH18N2+ 1 65.1449 -0.79 70.04 C2H4N3+ 1 70.04 1.07 70.065 C4H8N+ 1 70.0651 -2.38 74.0059 C2H4NS+ 1 74.0059 -0.26 77.0872 H15NOS+ 1 77.0869 4.56 86.0964 C5H12N+ 2 86.0964 -0.47 88.0393 C3H6NO2+ 1 88.0393 -0.6 120.0114 C3H6NO2S+ 3 120.0114 -0.12 121.0447 C8H6F+ 3 121.0448 -0.82 122.0268 C3H8NO2S+ 1 122.027 -1.56 132.0114 C4H6NO2S+ 3 132.0114 0.52 134.0271 C4H8NO2S+ 3 134.027 0.4 138.9945 C7H4ClO+ 3 138.9945 -0.47 149.0399 C3H14ClO2S+ 3 149.0398 0.86 165.0101 C9H6ClO+ 4 165.0102 -0.52 208.0771 C5H19ClNO3S+ 6 208.0769 0.92 219.0371 C13H9ClF+ 2 219.0371 0.06 225.0706 C4H17ClFN3O2S+ 8 225.0709 -0.98 225.0956 C9H18FO3S+ 5 225.0955 0.34 226.0785 C4H18ClFN3O2S+ 8 226.0787 -0.7 233.0525 C14H11ClF+ 3 233.0528 -1.13 240.0404 C12H6N3O3+ 3 240.0404 0.1 243.0372 C15H9ClF+ 3 243.0371 0.22 245.0526 C15H11ClF+ 3 245.0528 -0.75 259.0559 C15H11ClFN+ 6 259.0559 0.03 260.0638 C15H12ClFN+ 6 260.0637 0.46 261.0478 C15H11ClFO+ 4 261.0477 0.32 263.0093 C11H6ClN3O3+ 2 263.0092 0.2 275.0093 C12H6ClN3O3+ 2 275.0092 0.19 277.025 C12H8ClN3O3+ 2 277.0249 0.32 282.0745 C17H13FNS+ 2 282.0747 -0.75 284.0634 C14H17ClO2S+ 6 284.0632 0.6 293.0197 C15H11ClFOS+ 3 293.0198 -0.38 312.0699 C17H12ClFN3+ 7 312.0698 0.09 314.0854 C17H14ClFN3+ 7 314.0855 -0.19 318.0517 C14H11ClN4O3+ 3 318.0514 0.86 328.0802 C18H15FNO2S+ 4 328.0802 -0.06 329.0893 C15H19ClFN2OS+ 2 329.0885 2.31 330.0804 C17H14ClFN3O+ 5 330.0804 0.09 336.0626 C17H16ClFNOS+ 3 336.062 1.78 362.0525 C17H14ClFN3OS+ 4 362.0525 0.1 364.0569 C18H16ClFNO2S+ 2 364.0569 0.12 365.041 C18H15ClFO3S+ 2 365.0409 0.27 367.0449 C17H15ClFNO3S+ 2 367.044 2.61 382.0678 C18H18ClFNO3S+ 2 382.0674 0.82 388.0686 C19H16ClFN3OS+ 1 388.0681 1.29 433.0898 C20H19ClFN4O2S+ 1 433.0896 0.62 451.1005 C20H21ClFN4O3S+ 1 451.1001 0.75 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 64.0031 1279.2 2 65.1448 1227.7 1 70.04 11062.7 17 70.065 1770.5 2 74.0059 2716.1 4 77.0872 1355.8 2 86.0964 2880 4 88.0393 2333.8 3 120.0114 15395.9 24 121.0447 6396.9 10 122.0268 7330.3 11 132.0114 9405.5 14 134.0271 1792.1 2 138.9945 1354.4 2 149.0399 111680.5 177 165.0101 2916.8 4 208.0771 1440.7 2 219.0371 56313.2 89 225.0706 3399.5 5 225.0956 1452 2 226.0785 2457.1 3 233.0525 2829.5 4 240.0404 9857.1 15 243.0372 238524 378 245.0526 27464.2 43 259.0559 8875.5 14 260.0638 15399.2 24 261.0478 181024.5 287 263.0093 2471.7 3 275.0093 118168.1 187 277.025 55264.3 87 282.0745 1821.2 2 284.0634 1582 2 293.0197 5223.7 8 312.0699 169314.2 268 314.0854 94262.4 149 318.0517 7922 12 328.0802 7245.9 11 329.0893 1981.9 3 330.0804 400055.9 634 336.0626 6003.2 9 362.0525 3450.4 5 364.0569 629792.3 999 365.041 2457.4 3 367.0449 1643 2 382.0678 19595.6 31 388.0686 1620.5 2 433.0898 55691.4 88 451.1005 119621.2 189 //