MassBank Record: ET200602



 PRZ_M392a; 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: ET200602
RECORD_TITLE: PRZ_M392a; 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 Transformation product, tentative ID (Level 3 structure)
COMMENT: INTERNAL_ID 2006

CH$NAME: PRZ_M392a CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16Cl3N3O3 CH$EXACT_MASS: 391.0257 CH$SMILES: CC(O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1 CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-10(22)8-20(15(23)21-3-2-19-9-21)4-5-24-14-12(17)6-11(16)7-13(14)18/h2-3,6-7,9-10,22H,4-5,8H2,1H3 CH$LINK: INCHIKEY YXJSNOWMOJFNPG-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.9 min AC$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$FOCUSED_ION: BASE_PEAK 199.1691 MS$FOCUSED_ION: PRECURSOR_M/Z 392.033 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$SPLASH: splash10-014j-9700000000-fd0a1dda181beb1b2837 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0543 C5H7+ 1 67.0542 1.74 69.0448 C3H5N2+ 1 69.0447 1.24 70.0288 C3H4NO+ 1 70.0287 0.57 70.0652 C4H8N+ 1 70.0651 0.45 71.0856 C5H11+ 1 71.0855 0.82 72.0445 C3H6NO+ 1 72.0444 1.4 84.0809 C5H10N+ 1 84.0808 0.95 97.1013 C7H13+ 1 97.1012 0.94 100.0394 C4H6NO2+ 2 100.0393 1.11 109.0395 C5H5N2O+ 1 109.0396 -1.4 113.0598 C6H9O2+ 2 113.0597 1.03 128.0707 C6H10NO2+ 2 128.0706 0.76 149.0235 C8H5O3+ 2 149.0233 1.27 155.9743 CH9Cl3NO+ 2 155.9744 -0.96 167.034 C5H10ClNO3+ 1 167.0344 -2.29 210.9124 C6H2Cl3O2+ 1 210.9115 4.48 251.9745 C9H9Cl3NO+ 2 251.9744 0.43 323.9957 C12H13Cl3NO3+ 1 323.9956 0.6 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 67.0543 1407.6 1 69.0448 946352.2 999 70.0288 2152.9 2 70.0652 2463.6 2 71.0856 97658 103 72.0445 1513.4 1 84.0809 7524.8 7 97.1013 1648.4 1 100.0394 46692.9 49 109.0395 1188.6 1 113.0598 47967.5 50 128.0707 72588.4 76 149.0235 626918.4 661 155.9743 1436.2 1 167.034 44976.9 47 210.9124 1498.3 1 251.9745 33534.1 35 323.9957 25346.9 26 //