MassBank Record: ET200501



 PRZ_M392b; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200501
RECORD_TITLE: PRZ_M392b; LC-ESI-QFT; MS2; CE: 20; 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 2005

CH$NAME: PRZ_M392b CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H16Cl3N3O3 CH$EXACT_MASS: 391.0257 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=NC=C1O CH$IUPAC: InChI=1S/C15H16Cl3N3O3/c1-2-3-20(15(23)21-9-19-8-13(21)22)4-5-24-14-11(17)6-10(16)7-12(14)18/h6-9,22H,2-5H2,1H3 CH$LINK: INCHIKEY UYINZFVHZKRNQK-UHFFFAOYSA-N
AC$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 20 (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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$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$FOCUSED_ION: BASE_PEAK 311.1852 MS$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$SPLASH: splash10-0a4i-1339000000-589aeab7aedc75b67905 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0287 C3H4NO+ 1 70.0287 0.13 70.0651 C4H8N+ 1 70.0651 0.12 71.0855 C5H11+ 1 71.0855 0.18 81.0699 C6H9+ 1 81.0699 -0.07 83.0855 C6H11+ 1 83.0855 -0.39 85.0886 C5H11N+ 1 85.0886 0.33 97.0649 C6H9O+ 2 97.0648 0.79 99.044 C5H7O2+ 1 99.0441 -0.11 113.0596 C6H9O2+ 1 113.0597 -1 113.1324 C8H17+ 1 113.1325 -0.4 115.0753 C6H11O2+ 2 115.0754 -0.44 149.0234 C8H5O3+ 2 149.0233 0.55 167.0339 C5H10ClNO3+ 1 167.0344 -2.93 174.9711 C7H5Cl2O+ 2 174.9712 -0.48 194.9164 C6H2Cl3O+ 1 194.9166 -0.78 201.9819 C8H6Cl2NO+ 3 201.9821 -0.76 209.0605 C8H15Cl2N2+ 3 209.0607 -0.91 222.9478 C8H6Cl3O+ 1 222.9479 -0.32 237.9586 C8H7Cl3NO+ 2 237.9588 -0.76 239.9743 C8H9Cl3NO+ 2 239.9744 -0.49 244.0291 C11H12Cl2NO+ 3 244.029 0.22 245.0367 C11H13Cl2NO+ 3 245.0369 -0.58 265.9536 C9H7Cl3NO2+ 2 265.9537 -0.43 280.0057 C11H13Cl3NO+ 2 280.0057 -0.09 282.0217 C11H15Cl3NO+ 2 282.0214 1.11 283.9644 C9H9Cl3NO3+ 1 283.9643 0.42 297.9794 C10H11Cl3NO3+ 2 297.9799 -1.8 308.0005 C12H13Cl3NO2+ 2 308.0006 -0.55 392.0339 C15H17Cl3N3O3+ 1 392.033 2.34 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 70.0287 147436.3 85 70.0651 39361.2 22 71.0855 122162.1 70 81.0699 2598.2 1 83.0855 2501.6 1 85.0886 18067.8 10 97.0649 5638.1 3 99.044 2425.5 1 113.0596 9975 5 113.1324 10115.2 5 115.0753 7311.5 4 149.0234 527577.8 305 167.0339 178819.8 103 174.9711 3393.8 1 194.9164 6372.7 3 201.9819 12108.6 7 209.0605 1919.8 1 222.9478 20329.2 11 237.9586 3413.7 1 239.9743 149650.1 86 244.0291 29615 17 245.0367 6249.9 3 265.9536 274486.1 159 280.0057 71738.9 41 282.0217 3044.5 1 283.9644 40929 23 297.9794 2595.6 1 308.0005 1722896.2 999 392.0339 2004 1 //