MassBank Record: ET200402



 PRZ_M323a; 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: ET200402
RECORD_TITLE: PRZ_M323a; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2016.01.07
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 Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2004

CH$NAME: PRZ_M323a CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C12H12Cl3NO3 CH$EXACT_MASS: 322.9883 CH$SMILES: CC(=O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O CH$IUPAC: InChI=1S/C12H12Cl3NO3/c1-8(18)6-16(7-17)2-3-19-12-10(14)4-9(13)5-11(12)15/h4-5,7H,2-3,6H2,1H3 CH$LINK: INCHIKEY KOOVZZFZNASYFB-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min AC$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$FOCUSED_ION: BASE_PEAK 213.1848 MS$FOCUSED_ION: PRECURSOR_M/Z 323.9956 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 1.99.7
PK$SPLASH: splash10-0ufr-1911000000-3ebec9c2d2746f37c381 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0495 C3H6N+ 1 56.0495 -0.46 57.0573 C3H7N+ 1 57.0573 -0.01 57.0698 C4H9+ 1 57.0699 -1.69 67.0542 C5H7+ 1 67.0542 0.05 70.0651 C4H8N+ 1 70.0651 -0.37 78.0105 C2H5ClN+ 1 78.0105 0.34 81.0699 C6H9+ 1 81.0699 0.04 83.0855 C6H11+ 1 83.0855 -0.44 84.0808 C5H10N+ 1 84.0808 0.29 85.0886 C5H11N+ 1 85.0886 -0.36 93.0698 C7H9+ 1 93.0699 -1.04 95.0855 C7H11+ 1 95.0855 0.24 100.0393 C4H6NO2+ 1 100.0393 0.15 107.0854 C8H11+ 1 107.0855 -1.09 109.1013 C8H13+ 1 109.1012 0.95 114.055 C5H8NO2+ 1 114.055 0.04 128.0706 C6H10NO2+ 1 128.0706 0.27 129.0783 C6H11NO2+ 1 129.0784 -1.32 138.0219 C9H2N2+ 1 138.0212 4.42 156.0324 C6H7ClN3+ 2 156.0323 0.82 222.9482 C8H6Cl3O+ 1 222.9479 1.6 251.9744 C9H9Cl3NO+ 2 251.9744 0.07 280.0059 C11H13Cl3NO+ 1 280.0057 0.67 323.9955 C12H13Cl3NO3+ 1 323.9956 -0.22 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 56.0495 200432.9 82 57.0573 7456.5 3 57.0698 3974.3 1 67.0542 18901 7 70.0651 66905.5 27 78.0105 4242.7 1 81.0699 13453.8 5 83.0855 5024.3 2 84.0808 291967.8 120 85.0886 44921.6 18 93.0698 6077.1 2 95.0855 15030.7 6 100.0393 1946608 803 107.0854 4214.7 1 109.1013 4979.7 2 114.055 16142.4 6 128.0706 2421429.5 999 129.0783 24660.4 10 138.0219 3395.4 1 156.0324 23810.2 9 222.9482 6803.6 2 251.9744 655621.6 270 280.0059 61820.3 25 323.9955 697661.9 287 //