MassBank Record: ET200001



 PRZ; 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: ET200001
RECORD_TITLE: PRZ; 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 2000

CH$NAME: PRZ CH$NAME: Prochloraz CH$NAME: N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16Cl3N3O2 CH$EXACT_MASS: 375.0308 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1 CH$IUPAC: InChI=1S/C15H16Cl3N3O2/c1-2-4-20(15(22)21-5-3-19-10-21)6-7-23-14-12(17)8-11(16)9-13(14)18/h3,5,8-10H,2,4,6-7H2,1H3 CH$LINK: CAS 7789-20-0 CH$LINK: CHEBI 8434 CH$LINK: KEGG C11182 CH$LINK: PUBCHEM 73665 CH$LINK: INCHIKEY TVLSRXXIMLFWEO-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 66316
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 16.2 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 376.0387 MS$FOCUSED_ION: PRECURSOR_M/Z 376.0381 MS$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: splash10-0a4i-0029000000-c07acfd90f90af9bc2bf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0288 C3H4NO+ 1 70.0287 0.46 70.0652 C4H8N+ 1 70.0651 0.56 85.0887 C5H11N+ 1 85.0886 0.6 174.9714 C7H5Cl2O+ 2 174.9712 1.18 194.9162 C6H2Cl3O+ 2 194.9166 -1.95 201.982 C8H6Cl2NO+ 3 201.9821 -0.53 222.948 C8H6Cl3O+ 1 222.9479 0.37 237.9588 C8H7Cl3NO+ 2 237.9588 0.27 239.9744 C8H9Cl3NO+ 2 239.9744 -0.1 244.0291 C11H12Cl2NO+ 3 244.029 0.16 245.0369 C11H13Cl2NO+ 3 245.0369 0.17 265.9538 C9H7Cl3NO2+ 1 265.9537 0.26 280.0058 C11H13Cl3NO+ 2 280.0057 0.35 283.9644 C9H9Cl3NO3+ 2 283.9643 0.42 308.0007 C12H13Cl3NO2+ 1 308.0006 0.04 376.0379 C15H17Cl3N3O2+ 1 376.0381 -0.55 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 70.0288 9394749 71 70.0652 2197961.5 16 85.0887 1520622.8 11 174.9714 312990.8 2 194.9162 444935.1 3 201.982 1089600 8 222.948 1137673.8 8 237.9588 386695.2 2 239.9744 3498494.5 26 244.0291 1880309.4 14 245.0369 540384.3 4 265.9538 27253800 208 280.0058 5138262.5 39 283.9644 1053151.6 8 308.0007 130494640 999 376.0379 350031.7 2 //