ACCESSION: MSBNK-Eawag_Additional_Specs-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: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
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$LINK: INCHIKEY XRVDJJPAVOFCOR-NVQXNPDNSA-N
CH$LINK: COMPTOX DTXSID10891709
CH$LINK: PUBCHEM CID:134779609

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$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
//