MassBank Record: ET200002



 PRZ; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200002
RECORD_TITLE: PRZ; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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: splash10-05fr-9075000000-13b15aa68191fddb1897 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 0.47 70.0288 C3H4NO+ 1 70.0287 1.12 70.0652 C4H8N+ 1 70.0651 0.89 84.0808 C5H10N+ 1 84.0808 0.86 85.0887 C5H11N+ 1 85.0886 0.78 98.0601 C5H8NO+ 2 98.06 0.72 106.042 C4H9ClN+ 1 106.0418 1.84 112.0758 C6H10NO+ 2 112.0757 0.54 113.0835 C6H11NO+ 2 113.0835 -0.37 138.0106 C7H5ClN+ 2 138.0105 0.82 141.9801 C4HClN3O+ 1 141.9803 -1.35 166.0054 C8H5ClNO+ 3 166.0054 -0.31 167.0136 C5H9Cl2N2+ 2 167.0137 -0.75 171.9947 C10H3ClN+ 2 171.9949 -0.71 173.9872 C7H6Cl2N+ 2 173.9872 0.29 174.9713 C7H5Cl2O+ 2 174.9712 0.4 180.0578 C10H11ClN+ 2 180.0575 1.87 194.9166 C6H2Cl3O+ 1 194.9166 0.32 201.9821 C8H6Cl2NO+ 3 201.9821 -0.15 208.0524 C11H11ClNO+ 3 208.0524 -0.05 209.0603 C11H12ClNO+ 3 209.0602 0.32 215.9976 C9H8Cl2NO+ 3 215.9977 -0.56 222.9479 C8H6Cl3O+ 1 222.9479 0.3 237.9587 C8H7Cl3NO+ 2 237.9588 -0.5 239.9745 C8H9Cl3NO+ 2 239.9744 0.47 244.0291 C11H12Cl2NO+ 3 244.029 0.41 245.0371 C11H13Cl2NO+ 3 245.0369 0.98 265.9538 C9H7Cl3NO2+ 1 265.9537 0.26 280.0058 C11H13Cl3NO+ 2 280.0057 0.35 283.9644 C9H9Cl3NO3+ 2 283.9643 0.53 308.0007 C12H13Cl3NO2+ 1 308.0006 0.24 PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 53.0027 75854.5 2 56.05 536195.375 16 60.0448 422935.25 12 70.0288 31945944 968 70.0652 14728870 446 84.0808 135282.1 4 85.0887 5606076 169 98.0601 490728.4 14 106.042 276462.9 8 112.0758 81446.2 2 113.0835 753255.2 22 138.0106 76853.6 2 141.9801 55329.8 1 166.0054 341870.1 10 167.0136 148787.4 4 171.9947 68262.4 2 173.9872 405617.3 12 174.9713 1546961.8 46 180.0578 112383.7 3 194.9166 1877434.2 56 201.9821 4258274 129 208.0524 389604.3 11 209.0603 807278.6 24 215.9976 86207 2 222.9479 4643267.5 140 237.9587 1845218.9 55 239.9745 1578632.2 47 244.0291 4817296 146 245.0371 1484413.8 44 265.9538 15992945 484 280.0058 6436788.5 195 283.9644 310757.4 9 308.0007 32958960 999 //