MassBank Record: ET200404



 PRZ_M323a; 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: ET200404
RECORD_TITLE: PRZ_M323a; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.8 min AC$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$SPLASH: splash10-0pb9-9300000000-b2df7a8f912e0db8148d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 -0.4 55.0542 C4H7+ 1 55.0542 0.06 56.0495 C3H6N+ 1 56.0495 -0.1 57.0573 C3H7N+ 1 57.0573 -0.01 67.0542 C5H7+ 1 67.0542 0.05 69.0699 C5H9+ 1 69.0699 -0.1 70.0651 C4H8N+ 1 70.0651 -0.37 78.0105 C2H5ClN+ 1 78.0105 -0.3 79.0543 C6H7+ 1 79.0542 1.05 81.0698 C6H9+ 1 81.0699 -0.7 84.0808 C5H10N+ 1 84.0808 0.29 95.0856 C7H11+ 1 95.0855 0.45 100.0393 C4H6NO2+ 1 100.0393 0.25 114.055 C5H8NO2+ 1 114.055 0.4 128.0707 C6H10NO2+ 1 128.0706 0.66 158.9766 C7H5Cl2+ 1 158.9763 1.81 179.9291 C6H3Cl3+ 1 179.9295 -1.91 194.9164 C6H2Cl3O+ 1 194.9166 -0.84 196.9324 C6H4Cl3O+ 1 196.9322 1.1 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 53.0022 13165.2 15 55.0542 13303.9 15 56.0495 856951.3 999 57.0573 62901.3 73 67.0542 17592.9 20 69.0699 4052.2 4 70.0651 214658.9 250 78.0105 3046.3 3 79.0543 11631.7 13 81.0698 12217.9 14 84.0808 74775.5 87 95.0856 10975 12 100.0393 437831.7 510 114.055 21752.5 25 128.0707 50037.3 58 158.9766 15798.5 18 179.9291 5652.6 6 194.9164 5436.9 6 196.9324 16386.5 19 //