MassBank Record: ET200304



 PRZ_M323b; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200304
RECORD_TITLE: PRZ_M323b; LC-ESI-QFT; MS2; CE: 70; 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 70 (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$SPLASH: splash10-05fr-9000000000-c16c894c4e10648c849b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.73 55.0542 C4H7+ 1 55.0542 0.24 56.0495 C3H6N+ 1 56.0495 0.08 57.0573 C3H7N+ 1 57.0573 0.16 57.0699 C4H9+ 1 57.0699 -0.12 58.0652 C3H8N+ 1 58.0651 1.28 59.0491 C3H7O+ 1 59.0491 -0.36 67.0542 C5H7+ 1 67.0542 0.05 69.07 C5H9+ 1 69.0699 1.35 70.0651 C4H8N+ 1 70.0651 -0.37 81.0699 C6H9+ 1 81.0699 -0.21 82.0651 C5H8N+ 1 82.0651 0.05 84.0808 C5H10N+ 1 84.0808 0.29 85.0885 C5H11N+ 1 85.0886 -0.71 95.0855 C7H11+ 1 95.0855 -0.6 125.0153 C7H6Cl+ 1 125.0153 0.45 128.0709 C6H10NO2+ 1 128.0706 2.38 158.9763 C7H5Cl2+ 1 158.9763 0.3 161.9634 C6H4Cl2O+ 2 161.9634 0.3 179.9298 C6H3Cl3+ 1 179.9295 1.81 187.9792 C8H6Cl2O+ 2 187.979 0.95 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 53.0022 21697.5 29 55.0542 14514.7 19 56.0495 523579 714 57.0573 30335 41 57.0699 20080.8 27 58.0652 2918.4 3 59.0491 39358.6 53 67.0542 40257.2 54 69.07 6026.1 8 70.0651 731902.3 999 81.0699 3745.3 5 82.0651 5903.4 8 84.0808 196458.9 268 85.0885 21202.1 28 95.0855 3751.7 5 125.0153 4904 6 128.0709 4030.3 5 158.9763 12121.9 16 161.9634 19669.2 26 179.9298 4820.7 6 187.9792 3454.5 4 //