MassBank Record: ET200303



 PRZ_M323b; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200303
RECORD_TITLE: PRZ_M323b; LC-ESI-QFT; MS2; CE: 50; 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 2003

CH$NAME: PRZ_M323b CH$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 50 (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$CHROMATOGRAPHY: RETENTION_TIME 16.1 min AC$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$FOCUSED_ION: BASE_PEAK 174.1279 MS$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$SPLASH: splash10-00e9-9000000000-9635c6804f822e4bc1f8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 -0.02 55.0542 C4H7+ 1 55.0542 0.06 56.0495 C3H6N+ 1 56.0495 0.08 57.0573 C3H7N+ 1 57.0573 -0.36 57.0699 C4H9+ 1 57.0699 0.41 58.0652 C3H8N+ 1 58.0651 0.76 59.0491 C3H7O+ 1 59.0491 0.15 67.0542 C5H7+ 1 67.0542 0.05 69.0699 C5H9+ 1 69.0699 -0.1 70.0651 C4H8N+ 1 70.0651 -0.37 81.07 C6H9+ 1 81.0699 1.77 82.0652 C5H8N+ 1 82.0651 1.03 83.0855 C6H11+ 1 83.0855 0.28 84.0808 C5H10N+ 1 84.0808 0.29 85.0886 C5H11N+ 1 85.0886 -0.01 100.0394 C4H6NO2+ 1 100.0393 0.55 125.015 C7H6Cl+ 1 125.0153 -2.11 128.0706 C6H10NO2+ 1 128.0706 0.12 158.9763 C7H5Cl2+ 1 158.9763 -0.08 161.9633 C6H4Cl2O+ 2 161.9634 -0.19 179.9293 C6H3Cl3+ 1 179.9295 -1.14 222.948 C8H6Cl3O+ 1 222.9479 0.43 251.9751 C9H9Cl3NO+ 2 251.9744 2.53 280.0057 C11H13Cl3NO+ 1 280.0057 -0.12 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 53.0022 15397.7 16 55.0542 18035 19 56.0495 449878.8 491 57.0573 21640.3 23 57.0699 28064.1 30 58.0652 4773 5 59.0491 61008.9 66 67.0542 77547.3 84 69.0699 13981.1 15 70.0651 914996.6 999 81.07 5312.7 5 82.0652 12919.9 14 83.0855 5914.2 6 84.0808 758323.4 827 85.0886 195590.9 213 100.0394 16820.5 18 125.015 2870.6 3 128.0706 104344.2 113 158.9763 5429 5 161.9633 4271.2 4 179.9293 4396.3 4 222.948 7490.1 8 251.9751 3830.7 4 280.0057 7342.7 8 //