MassBank Record: ET220401



 EP_M467; LC-ESI-QFT; MS2; CE: 15; R=70000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET220401
RECORD_TITLE: EP_M467; LC-ESI-QFT; MS2; CE: 15; R=70000; [M+H]+
DATE: 2016.01.07
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 2204

CH$NAME: EP_M467 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C20H20ClFN4O4S CH$EXACT_MASS: 466.0878 CH$SMILES: N[C@@H](CS[C@@](C(O)N1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O CH$IUPAC: InChI=1S/C20H20ClFN4O4S/c21-15-4-2-1-3-14(15)17(27)20(31-9-16(23)18(28)29,12-5-7-13(22)8-6-12)19(30)26-11-24-10-25-26/h1-8,10-11,16-17,19,27,30H,9,23H2,(H,28,29)/t16-,17+,19?,20+/m0/s1 CH$LINK: INCHIKEY FFDPUOKMKYPWSA-UQHKUSSPSA-N
AC$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 15 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 70000 AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.7 min AC$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$FOCUSED_ION: BASE_PEAK 362.1629 MS$FOCUSED_ION: PRECURSOR_M/Z 467.0951 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 1.99.7
PK$SPLASH: splash10-001i-1129600000-788347c08c7aff8b8d55 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.04 C2H4N3+ 1 70.04 0.38 70.0648 C4H8N+ 1 70.0651 -4.36 72.0806 C4H10N+ 1 72.0808 -2.3 86.0962 FH11N4+ 2 86.0962 0.05 88.0391 C3H6NO2+ 1 88.0393 -2.67 97.0644 CH8FN3O+ 2 97.0646 -1.97 101.0592 FH8N3O2+ 2 101.0595 -3.23 109.0447 C7H6F+ 1 109.0448 -0.78 113.0597 C6H9O2+ 2 113.0597 -0.41 116.0703 FH9N4O2+ 2 116.0704 -0.99 120.0039 C4H5FOS+ 3 120.004 -0.46 120.0113 C3H6NO2S+ 3 120.0114 -0.38 121.0443 FH10N2O2S+ 2 121.0442 1.46 123.024 C7H4FO+ 2 123.0241 -0.32 125.0392 C7H6FO+ 2 125.0397 -4.39 129.102 C6H13N2O+ 1 129.1022 -1.78 149.0389 CH10FN2O3S+ 4 149.0391 -1.13 154.9422 ClN4O2S+ 1 154.9425 -1.68 173.1289 C5H20ClN3O+ 3 173.1289 -0.41 196.9811 C7H4ClN3S+ 4 196.9809 0.93 219.1127 C12H15N2O2+ 3 219.1128 -0.48 227.1741 C10H21N5O+ 1 227.1741 0.04 230.0283 C9H9FNO3S+ 5 230.0282 0.57 233.0532 C14H11ClF+ 3 233.0528 1.83 241.0131 C5H7ClFN4O4+ 4 241.0134 -1.32 241.0653 C7H14FN2O4S+ 11 241.0653 0.07 247.0732 C11H16ClO4+ 3 247.0732 0.11 249.127 C13H16FN3O+ 6 249.1272 -0.89 259.0317 C7H13ClFN2O3S+ 6 259.0314 0.98 260.0397 C15H10ClFO+ 6 260.0399 -0.62 261.0463 C13H9ClFN3+ 8 261.0464 -0.09 263.0094 C11H6ClN3O3+ 5 263.0092 0.84 275.0071 C16H4FN2S+ 2 275.0074 -1.1 276.0087 C16H5ClN2O+ 10 276.0085 0.72 279.1696 C13H21N5O2+ 1 279.169 2.41 289.0238 C16H5N2O4+ 4 289.0244 -2.09 291.0042 C12H6ClN3O4+ 4 291.0041 0.09 296.0643 C12H18ClFO3S+ 5 296.0644 -0.08 317.019 C20H10ClS+ 5 317.0186 1.24 324.0583 C16H17ClO3S+ 9 324.0581 0.54 330.0803 C17H14ClFN3O+ 8 330.0804 -0.2 334.0451 C20H13ClNS+ 7 334.0452 -0.28 335.0285 C18H8FN2O2S+ 5 335.0285 0.02 337.1238 C18H21ClFNO2+ 4 337.1239 -0.37 338.1286 C19H19ClN4+ 2 338.1293 -2.15 346.0735 C15H14N4O4S+ 4 346.073 1.25 352.0594 C20H8N4O3+ 3 352.0591 0.79 360.0363 C20H9FN2O2S+ 3 360.0363 0.01 362.0444 C18H7FN4O4+ 2 362.0446 -0.45 362.9826 C18H3ClFN3O3+ 1 362.9841 -4.38 363.0252 C18H13ClFO3S+ 3 363.0252 -0.13 380.0519 C18H16ClFNO3S+ 2 380.0518 0.38 388.0674 C19H16ClFN3OS+ 2 388.0681 -1.95 398.0648 C18H13ClN5O4+ 4 398.0651 -0.65 403.0793 C19H17ClFN4OS+ 1 403.079 0.63 404.0629 C19H16ClFN3O2S+ 1 404.063 -0.37 432.0578 C20H16ClFN3O3S+ 1 432.0579 -0.38 435.1058 C20H21ClFN4O2S+ 1 435.1052 1.36 449.0849 C20H19ClFN4O3S+ 1 449.0845 0.82 467.0942 C20H21ClFN4O4S+ 1 467.0951 -1.94 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 70.04 36822 139 70.0648 2450.2 9 72.0806 3843.4 14 86.0962 11005 41 88.0391 4353.2 16 97.0644 2577.2 9 101.0592 2365.2 8 109.0447 3174.3 12 113.0597 3626.5 13 116.0703 2283.4 8 120.0039 2675.3 10 120.0113 51463.2 195 121.0443 11702.9 44 123.024 3467.9 13 125.0392 3978.5 15 129.102 3166.3 12 149.0389 4793.5 18 154.9422 1805.9 6 173.1289 2101.7 7 196.9811 8414.8 31 219.1127 2321.1 8 227.1741 2071.2 7 230.0283 7525.8 28 233.0532 2346.7 8 241.0131 3287.6 12 241.0653 3064.1 11 247.0732 2596.3 9 249.127 4682.9 17 259.0317 2194.5 8 260.0397 3665.2 13 261.0463 2372.1 9 263.0094 28377.7 107 275.0071 9334.7 35 276.0087 11661.3 44 279.1696 4762.4 18 289.0238 3416 12 291.0042 53663.4 203 296.0643 2447.4 9 317.019 12174.6 46 324.0583 2214.8 8 330.0803 262970.3 999 334.0451 12812.4 48 335.0285 4189.5 15 337.1238 2441.1 9 338.1286 4316.7 16 346.0735 11672.7 44 352.0594 2259.2 8 360.0363 9112.1 34 362.0444 10397 39 362.9826 3998.5 15 363.0252 66240.6 251 380.0519 23286.2 88 388.0674 45881 174 398.0648 2470.5 9 403.0793 50960.9 193 404.0629 85088.9 323 432.0578 42194.7 160 435.1058 2344.9 8 449.0849 117641.5 446 467.0942 54928.5 208 //