ACCESSION: MSBNK-Eawag_Additional_Specs-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: 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 20 (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$SPLASH: splash10-014i-0050090000-943a15266f6d1671312b
PK$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
//
