ACCESSION: MSBNK-Eawag_Additional_Specs-ET260104
RECORD_TITLE: KET_M565; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-0nti-1910000000-301da996c01e5a2efc89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -1.6
70.0651 C4H8N+ 1 70.0651 -0.2
71.0603 C3H7N2+ 1 71.0604 -0.39
81.0699 C6H9+ 1 81.0699 -0.07
86.0963 C5H12N+ 1 86.0964 -1.44
91.054 C7H7+ 1 91.0542 -1.95
93.0701 C7H9+ 1 93.0699 2.46
95.0856 C7H11+ 1 95.0855 1.13
98.9841 CH4ClO3+ 1 98.9843 -2.51
107.0853 C8H11+ 1 107.0855 -1.72
112.0756 C6H10NO+ 1 112.0757 -0.89
119.0729 C8H9N+ 1 119.073 -0.46
120.0808 C8H10N+ 1 120.0808 0.24
122.06 C7H8NO+ 2 122.06 -0.51
124.1418 CH20N2O4+ 1 124.1418 0.44
124.9775 C4ClN3+ 1 124.9775 0.11
132.0447 C5H9ClN2+ 2 132.0449 -1.04
134.0596 C8H8NO+ 1 134.06 -3.08
148.0754 C9H10NO+ 1 148.0757 -1.82
151.0183 C8H6ClN+ 2 151.0183 -0.43
158.9761 C7H5Cl2+ 1 158.9763 -1.31
162.0911 C10H12NO+ 2 162.0913 -1.43
174.0912 C11H12NO+ 2 174.0913 -0.61
177.1019 C3H23Cl2O3+ 3 177.1019 0.4
185.9868 C11H3ClO+ 2 185.9867 0.35
186.9715 C8H5Cl2O+ 1 186.9712 1.43
192.1016 C11H14NO2+ 2 192.1019 -1.79
203.9973 C11H5ClO2+ 3 203.9973 0.38
205.1337 C12H17N2O+ 3 205.1335 0.79
235.144 C13H19N2O2+ 4 235.1441 -0.6
237.1655 C3H28ClN3O6+ 2 237.1661 -2.77
244.9663 C15ClNO+ 2 244.9663 0.01
328.0661 C19H16Cl2N+ 2 328.0654 2.08
410.9879 C15H9Cl2N4O6+ 1 410.9894 -3.55
504.9486 C21H3Cl2N6O6+ 3 504.9486 0.04
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
69.0698 1357.8 64
70.0651 6571.4 311
71.0603 2176.9 103
81.0699 2049.2 97
86.0963 1593.5 75
91.054 1614.2 76
93.0701 1518.8 72
95.0856 1651.6 78
98.9841 2548.1 120
107.0853 2194.6 104
112.0756 21054.2 999
119.0729 2340.9 111
120.0808 10397.5 493
122.06 2548.2 120
124.1418 1400.4 66
124.9775 1508 71
132.0447 1488.8 70
134.0596 2747.3 130
148.0754 1862.5 88
151.0183 11699.7 555
158.9761 6857.5 325
162.0911 2022.3 95
174.0912 2093.6 99
177.1019 7353.1 348
185.9868 7507.7 356
186.9715 5267.4 249
192.1016 8605.9 408
203.9973 3201.9 151
205.1337 5553 263
235.144 1681.7 79
237.1655 1461.4 69
244.9663 1501.1 71
328.0661 1587.1 75
410.9879 1341.6 63
504.9486 1518.7 72
//
