MassBank Record: ET220201



 EP_M449; 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: ET220201
RECORD_TITLE: EP_M449; 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 2202

CH$NAME: EP_M449 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C20H18ClFN4O3S CH$EXACT_MASS: 448.0772 CH$SMILES: N[C@@H](CS[C@@](CN1C=NC=N1)(C(=O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O CH$IUPAC: InChI=1S/C20H18ClFN4O3S/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/h1-8,11-12,17H,9-10,23H2,(H,28,29)/t17-,20+/m0/s1 CH$LINK: INCHIKEY TZYAOSFLCQVQJN-FXAWDEMLSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.7 min AC$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$FOCUSED_ION: BASE_PEAK 158.154 MS$FOCUSED_ION: PRECURSOR_M/Z 449.0845 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$SPLASH: splash10-0gvk-0022900000-51a897e245c957dec60d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.04 C2H4N3+ 1 70.04 0.09 99.044 C5H7O2+ 2 99.0441 -0.42 113.0598 C6H9O2+ 3 113.0597 0.62 120.081 C8H10N+ 3 120.0808 2.21 123.0241 CH12ClO2S+ 3 123.0241 -0.09 125.0957 C3H12FN3O+ 3 125.0959 -1.8 126.0218 C2H8NO3S+ 3 126.0219 -1.22 137.1325 C10H17+ 2 137.1325 0 162.078 CH14N4O3S+ 2 162.0781 -0.4 193.0858 C6H12FN3O3+ 5 193.0857 0.37 194.0891 C9H19ClS+ 3 194.0891 0.08 218.0723 C11H9FN3O+ 7 218.0724 -0.32 251.0092 C13H9ClFS+ 2 251.0092 -0.09 257.9993 C14H2N4S+ 6 257.9995 -0.49 258.0238 C7H12ClFN2O3S+ 5 258.0236 0.72 263.0093 C11H6ClN3O3+ 2 263.0092 0.2 272.0546 C12H14ClFN2S+ 2 272.0545 0.54 291.0041 C15H9ClFOS+ 3 291.0041 -0.08 296.0654 C16H11FN3S+ 3 296.0652 0.59 298.0688 C20H12NS+ 5 298.0685 1.06 306.0511 C19H11FOS+ 4 306.0509 0.6 334.047 C17H14ClFNOS+ 3 334.0463 2.06 352.0572 C17H16ClFNO2S+ 4 352.0569 0.84 360.0367 C17H12ClFN3OS+ 4 360.0368 -0.25 361.0289 C19H7ClFN4O+ 2 361.0287 0.69 362.0522 C20H11FN2O2S+ 4 362.052 0.6 363.0249 C18H13ClFO3S+ 3 363.0252 -0.84 380.0515 C18H16ClFNO3S+ 3 380.0518 -0.72 386.0525 C19H14ClFN3OS+ 1 386.0525 0.09 388.0682 C19H16ClFN3OS+ 1 388.0681 0.11 401.0783 C20H10FN6O3+ 2 401.0793 -2.41 403.0792 C19H17ClFN4OS+ 1 403.079 0.34 404.0631 C19H16ClFN3O2S+ 1 404.063 0.09 417.0914 C15H19ClFN6O3S+ 3 417.0906 1.81 432.058 C20H16ClFN3O3S+ 1 432.0579 0.17 449.0846 C20H19ClFN4O3S+ 1 449.0845 0.26 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 70.04 7865.3 35 99.044 7716 34 113.0598 9280.2 41 120.081 1539.6 6 123.0241 7225.2 32 125.0957 1435.2 6 126.0218 5853.4 26 137.1325 1272.8 5 162.078 1513.1 6 193.0858 2768.4 12 194.0891 1537.4 6 218.0723 7705.3 34 251.0092 7901.9 35 257.9993 2322.6 10 258.0238 5070.2 22 263.0093 60941.9 273 272.0546 1700.7 7 291.0041 63338.3 283 296.0654 6870.6 30 298.0688 1861.5 8 306.0511 2157.8 9 334.047 2999.7 13 352.0572 1357.4 6 360.0367 36001.2 161 361.0289 1728.2 7 362.0522 3154.1 14 363.0249 30648.8 137 380.0515 7370.7 33 386.0525 11495.7 51 388.0682 44880.6 201 401.0783 1412.4 6 403.0792 64709.4 290 404.0631 148914.7 667 417.0914 10384 46 432.058 99276.7 444 449.0846 222884 999 //