MassBank Record: ET201702



 PRZ_M477; 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: ET201702
RECORD_TITLE: PRZ_M477; 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 Tentative identification only (Level 3)
COMMENT: INTERNAL_ID 2017

CH$NAME: PRZ_M477 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C18H22Cl2N4O5S CH$EXACT_MASS: 476.0688 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(O)C(SCC(N)C(O)=O)=C1Cl)C(=O)N1C=CN=C1 CH$IUPAC: InChI=1S/C18H22Cl2N4O5S/c1-2-4-23(18(28)24-5-3-22-10-24)6-7-29-15-11(19)8-13(25)16(14(15)20)30-9-12(21)17(26)27/h3,5,8,10,12,25H,2,4,6-7,9,21H2,1H3,(H,26,27) CH$LINK: INCHIKEY IENWMYMSXABSSK-UHFFFAOYSA-N
AC$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 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$CHROMATOGRAPHY: RETENTION_TIME 9.8 min AC$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$FOCUSED_ION: BASE_PEAK 391.2845 MS$FOCUSED_ION: PRECURSOR_M/Z 477.0761 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$SPLASH: splash10-000i-1019000000-ab04c9b217d9448a71f2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 69.0447 C3H5N2+ 1 69.0447 -0.06 70.0651 C4H8N+ 1 70.0651 -0.87 72.0808 C4H10N+ 1 72.0808 -0.25 86.0965 C5H12N+ 1 86.0964 0.53 92.11 CH18NOS+ 1 92.1104 -3.62 104.0528 C4H10NS+ 1 104.0528 -0.15 120.0807 C8H10N+ 2 120.0808 -0.64 126.086 H10N6O2+ 1 126.086 0.29 130.0861 C6H12NO2+ 2 130.0863 -1.06 130.9925 C2H8ClO2S+ 1 130.9928 -2.3 173.1286 C8H17N2O2+ 5 173.1285 1.03 203.1212 C9H19N2OS+ 2 203.1213 -0.14 215.1388 C10H19N2O3+ 3 215.139 -1.15 217.1549 C10H21N2O3+ 1 217.1547 0.85 224.1049 C9H19ClNO3+ 5 224.1048 0.62 231.1164 C10H19N2O2S+ 3 231.1162 0.99 247.1293 C7H22ClN3O4+ 2 247.1293 -0.29 249.1597 C14H21N2O2+ 1 249.1598 -0.21 251.1057 C12H16ClN4+ 6 251.1058 -0.28 261.0907 C7H20ClN3O3S+ 8 261.0908 -0.53 263.1406 C11H22ClN3O2+ 2 263.1395 4.15 293.1497 C15H21N2O4+ 1 293.1496 0.31 294.012 C18H4N3S+ 3 294.012 -0.13 314.9547 C15H5Cl2N2S+ 3 314.9545 0.7 332.1302 C16H20N4O2S+ 3 332.1301 0.25 337.0539 C13H19Cl2N2O2S+ 2 337.0539 0.05 338.0567 C17H11ClN4O2+ 5 338.0565 0.68 381.0446 C14H19Cl2N2O4S+ 3 381.0437 2.45 409.0392 C15H19Cl2N2O5S+ 1 409.0386 1.47 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 69.0447 2170.7 7 70.0651 9004.4 32 72.0808 6056.7 21 86.0965 17680 63 92.11 1190.6 4 104.0528 2020 7 120.0807 4727.6 17 126.086 1217.2 4 130.0861 1363.3 4 130.9925 1378.8 4 173.1286 1894.9 6 203.1212 6842 24 215.1388 2910.8 10 217.1549 4946 17 224.1049 1278 4 231.1164 6767.1 24 247.1293 1990.2 7 249.1597 1822.8 6 251.1057 1629.1 5 261.0907 2309.3 8 263.1406 9156.7 32 293.1497 9580.9 34 294.012 11732.5 42 314.9547 1583.4 5 332.1302 1661.4 5 337.0539 277545.6 999 338.0567 1332.5 4 381.0446 22131 79 409.0392 10098.2 36 //