ACCESSION: MSBNK-Eawag_Additional_Specs-ET260103
RECORD_TITLE: KET_M565; LC-ESI-QFT; MS2; CE: 40; 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 40 (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$SPLASH: splash10-0n2i-0490000000-32fcb37c758dddb655c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0601 C3H8NO+ 1 74.06 0.7
81.07 C6H9+ 1 81.0699 1.25
86.0964 C5H12N+ 1 86.0964 -0.56
98.9841 CH4ClO3+ 1 98.9843 -2.51
104.0498 C7H6N+ 1 104.0495 2.83
112.0757 C6H10NO+ 2 112.0757 -0.08
120.0808 C8H10N+ 1 120.0808 0.56
174.092 C8H15ClN2+ 2 174.0918 1.15
177.1019 C3H23Cl2O3+ 3 177.1019 0.32
178.0849 C8H10N4O+ 3 178.0849 -0.08
185.987 C8H6Cl2N+ 2 185.9872 -1.04
192.102 C11H14NO2+ 3 192.1019 0.35
195.0866 C4H18ClNO5+ 3 195.0868 -0.78
203.9976 C8H8Cl2NO+ 2 203.9977 -0.51
204.102 C12H14NO2+ 3 204.1019 0.59
205.1334 C12H17N2O+ 3 205.1335 -0.47
217.1337 C13H17N2O+ 3 217.1335 0.97
219.1127 C12H15N2O2+ 3 219.1128 -0.58
225.9816 C13H3ClO2+ 3 225.9816 0.16
234.1124 C13H16NO3+ 3 234.1125 -0.13
235.1436 C6H29Cl2O4+ 3 235.1437 -0.55
247.1439 C7H29Cl2O4+ 4 247.1437 0.63
277.1553 C12H24ClN3O2+ 5 277.1552 0.62
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
74.0601 1197.9 48
81.07 1929.2 77
86.0964 1365.6 54
98.9841 2448.2 98
104.0498 1626.8 65
112.0757 22343.6 899
120.0808 1482.1 59
174.092 1520.7 61
177.1019 9267.3 373
178.0849 1168.2 47
185.987 5940.9 239
192.102 5712.3 230
195.0866 1475.7 59
203.9976 17501.4 704
204.102 5062.4 203
205.1334 12420.6 500
217.1337 2736.7 110
219.1127 24809.2 999
225.9816 1388.5 55
234.1124 11673.6 470
235.1436 12916.3 520
247.1439 5661.2 227
277.1553 1877 75
//
