MassBank Record: ET201201



 PRZ_M382; LC-ESI-QFT; MS2; CE: 10; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET201201
RECORD_TITLE: PRZ_M382; LC-ESI-QFT; MS2; CE: 10; 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 2012

CH$NAME: PRZ_M382 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C14H18Cl3N3O3 CH$EXACT_MASS: 381.0414 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N(CO)C=N CH$IUPAC: InChI=1S/C14H18Cl3N3O3/c1-2-3-19(14(22)20(8-18)9-21)4-5-23-13-11(16)6-10(15)7-12(13)17/h6-8,18,21H,2-5,9H2,1H3 CH$LINK: INCHIKEY LRLDLEGEIWYGJQ-UHFFFAOYSA-N
AC$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 10 (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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min AC$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$FOCUSED_ION: BASE_PEAK 288.2897 MS$FOCUSED_ION: PRECURSOR_M/Z 382.0487 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$SPLASH: splash10-014i-0009000000-e2b2b26610f6cd20bd76 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0809 C3H10N+ 1 60.0808 1.34 70.0287 C3H4NO+ 1 70.0287 -1.09 74.0964 C4H12N+ 1 74.0964 -0.08 88.0757 C4H10NO+ 2 88.0757 0.61 222.9472 C8H6Cl3O+ 2 222.9479 -2.99 239.9738 C11H6Cl2O2+ 2 239.9739 -0.44 262.1432 C13H18N4O2+ 1 262.1424 3.04 265.9527 C12H4Cl2O3+ 3 265.9532 -1.89 282.0216 C11H15Cl3NO+ 2 282.0214 0.73 291.1212 C14H17N3O4+ 1 291.1214 -0.42 308.0005 C12H13Cl3NO2+ 1 308.0006 -0.42 313.9909 C14H11Cl3NO+ 1 313.9901 2.49 337.027 C13H16Cl3N2O2+ 1 337.0272 -0.61 355.038 C13H18Cl3N2O3+ 1 355.0378 0.61 365.0221 C14H16Cl3N2O3+ 1 365.0221 -0.05 382.0487 C14H19Cl3N3O3+ 1 382.0487 0.05 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 60.0809 2211.5 1 70.0287 4975.6 3 74.0964 8924.9 5 88.0757 1863.8 1 222.9472 1831 1 239.9738 1782.1 1 262.1432 1573.2 1 265.9527 3163.2 2 282.0216 16063.1 10 291.1212 1593.3 1 308.0005 346610.6 232 313.9909 46035.2 30 337.027 125306.2 84 355.038 2426.6 1 365.0221 1488237.4 999 382.0487 162272.7 108 //