MassBank Record: ET260001



 KET; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET260001
RECORD_TITLE: KET; 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: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
COMMENT: CONFIDENCE Parent Substance (Level 1)
COMMENT: INTERNAL_ID 2600

CH$NAME: KET CH$NAME: ketoconazole CH$NAME: 1-[4-[4-[[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C26H28Cl2N4O4 CH$EXACT_MASS: 530.1488 CH$SMILES: [H][C@]1(COC2=CC=C(C=C2)N2CCN(CC2)C(C)=O)CO[C@@](CN2C=CN=C2)(O1)C1=CC=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1 CH$LINK: CAS 65277-42-1 CH$LINK: CHEBI 48336 CH$LINK: PUBCHEM 456201 CH$LINK: INCHIKEY XMAYWYJOQHXEEK-OZXSUGGESA-N CH$LINK: CHEMSPIDER 401695
AC$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 20 (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$CHROMATOGRAPHY: RETENTION_TIME 13.6 min AC$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$FOCUSED_ION: BASE_PEAK 531.1557 MS$FOCUSED_ION: PRECURSOR_M/Z 531.156 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$SPLASH: splash10-001i-0000090000-0c79b613a7a6f2d3109e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 82.0526 C4H6N2+ 1 82.0525 0.66 255.1565 C3H29Cl2N4O4+ 2 255.156 2 489.1454 C24H27Cl2N4O3+ 2 489.1455 -0.2 531.1558 C26H29Cl2N4O4+ 1 531.156 -0.5 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 82.0526 45938.2 1 255.1565 43386.6 1 489.1454 204309.4 6 531.1558 31666256 999 //