MassBank Record: ET260101



 KET_M565; 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: ET260101
RECORD_TITLE: KET_M565; 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 2601

CH$NAME: KET_M565 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C26H30Cl2N4O6 CH$EXACT_MASS: 564.1542 CH$SMILES: [H][C@]1(COC2=CC=C(C=C2)N2CCN(CC2)C(C)=O)CO[C@@](CNC(=O)CNC=O)(O1)C1=CC=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C26H30Cl2N4O6/c1-18(34)31-8-10-32(11-9-31)20-3-5-21(6-4-20)36-14-22-15-37-26(38-22,16-30-25(35)13-29-17-33)23-7-2-19(27)12-24(23)28/h2-7,12,17,22H,8-11,13-16H2,1H3,(H,29,33)(H,30,35)/t22-,26-/m0/s1 CH$LINK: INCHIKEY XRVDJJPAVOFCOR-NVQXNPDNSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.0 min AC$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$FOCUSED_ION: BASE_PEAK 387.1798 MS$FOCUSED_ION: PRECURSOR_M/Z 565.1615 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$SPLASH: splash10-014i-0050090000-943a15266f6d1671312b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.0963 C5H12N+ 1 86.0964 -1.71 121.0232 H3N5O3+ 1 121.023 1.56 125.0318 C2H7NO5+ 1 125.0319 -0.65 144.9807 CH5Cl2N3O+ 1 144.9804 2.01 203.9972 C11H5ClO2+ 3 203.9973 -0.3 219.1126 C5H25Cl2O4+ 3 219.1124 0.8 235.1436 C6H29Cl2O4+ 3 235.1437 -0.68 237.1457 C3H27Cl2N4O3+ 4 237.1455 1.01 239.0887 CH21Cl2N4O5+ 3 239.0884 1.41 239.1615 C3H29Cl2N4O3+ 4 239.1611 1.72 243.9043 C4Cl2NO7+ 1 243.9046 -1.44 247.1437 C7H29Cl2O4+ 3 247.1437 0.01 259.144 C15H19N2O2+ 4 259.1441 -0.41 261.0181 C16H5O4+ 5 261.0182 -0.56 277.1541 C8H31Cl2O5+ 4 277.1543 -0.6 348.9894 C19H6ClO5+ 6 348.9898 -1.14 463.1174 C24H20ClN4O4+ 3 463.1168 1.44 480.145 C23H28Cl2N3O4+ 3 480.1451 -0.23 537.1649 C25H31Cl2N4O5+ 1 537.1666 -3.11 547.1508 C26H29Cl2N4O5+ 1 547.151 -0.19 565.1613 C26H31Cl2N4O6+ 1 565.1615 -0.46 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 86.0963 5705.3 67 121.0232 1325.9 15 125.0318 1271.5 15 144.9807 1319.8 15 203.9972 2279.1 26 219.1126 11875.8 140 235.1436 1931.9 22 237.1457 2696.5 31 239.0887 2590 30 239.1615 5794.3 68 243.9043 1248.9 14 247.1437 7045.7 83 259.144 2740.6 32 261.0181 3063.9 36 277.1541 20416.7 241 348.9894 9733.6 115 463.1174 2459.3 29 480.145 2805.8 33 537.1649 9912.9 117 547.1508 3179.8 37 565.1613 84515.8 999 //