MassBank Record: ET260102



 KET_M565; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET260102
RECORD_TITLE: KET_M565; LC-ESI-QFT; MS2; CE: 30; 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 30 (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$SPLASH: splash10-0171-0190000000-3907e3acb549efb777d8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 86.0963 C5H12N+ 1 86.0964 -1.18 105.0697 C8H9+ 1 105.0699 -1.54 112.0756 C6H10NO+ 2 112.0757 -0.49 115.0749 CH12ClN4+ 2 115.0745 3.22 185.9869 C11H3ClO+ 2 185.9867 0.93 191.0986 C2H15N4O6+ 1 191.0986 -0.26 203.9974 C11H5ClO2+ 3 203.9973 0.53 205.1337 C12H17N2O+ 3 205.1335 0.87 216.1019 C13H14NO2+ 3 216.1019 -0.08 217.1334 C13H17N2O+ 3 217.1335 -0.58 219.1128 C12H15N2O2+ 4 219.1128 -0.16 234.112 C13H16NO3+ 3 234.1125 -1.89 235.1439 C6H29Cl2O4+ 3 235.1437 0.62 239.0887 CH21Cl2N4O5+ 3 239.0884 1.34 247.144 C14H19N2O2+ 4 247.1441 -0.35 253.0373 C11H10ClN2O3+ 3 253.0374 -0.67 259.1439 C8H29Cl2O4+ 4 259.1437 0.64 261.0186 C13H8ClNO3+ 5 261.0187 -0.33 277.1546 C15H21N2O3+ 4 277.1547 -0.37 307.1624 C10H28ClN2O6+ 3 307.163 -2.2 350.9869 C25H2ClN+ 1 350.987 -0.38 463.1188 C23H25Cl2N2O4+ 3 463.1186 0.46 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 86.0963 6509.8 181 105.0697 1706 47 112.0756 10925.4 304 115.0749 1530.4 42 185.9869 1680 46 191.0986 1359 37 203.9974 16921.3 471 205.1337 1485.1 41 216.1019 2738.1 76 217.1334 1662.2 46 219.1128 35861.4 999 234.112 10017.4 279 235.1439 13053.2 363 239.0887 2773 77 247.144 21402.6 596 253.0373 1406.8 39 259.1439 5956.3 165 261.0186 4904.2 136 277.1546 19045.2 530 307.1624 1583.5 44 350.9869 2051.2 57 463.1188 3126.4 87 //