MassBank Record: ET200502



 PRZ_M392b; 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: ET200502
RECORD_TITLE: PRZ_M392b; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 15.4 min AC$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$SPLASH: splash10-05fs-9754000000-f7fac75aad8ad928b9d5 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 0.32 65.0386 C5H5+ 1 65.0386 0.17 69.0701 C5H9+ 1 69.0699 2.71 70.0288 C3H4NO+ 1 70.0287 0.79 70.0652 C4H8N+ 1 70.0651 0.78 71.0856 C5H11+ 1 71.0855 0.61 72.089 H12N2O2+ 1 72.0893 -4.97 81.0699 C6H9+ 1 81.0699 0.12 83.0856 C6H11+ 1 83.0855 0.71 85.0887 C5H11N+ 1 85.0886 0.6 88.0393 C3H6NO2+ 1 88.0393 0.44 93.07 C7H9+ 1 93.0699 1.72 95.0491 C6H7O+ 1 95.0491 -0.63 95.0855 C7H11+ 1 95.0855 -0.16 97.0649 C6H9O+ 2 97.0648 0.87 98.0601 C5H8NO+ 2 98.06 0.56 99.0442 C5H7O2+ 2 99.0441 1.2 101.0598 C5H9O2+ 2 101.0597 0.83 106.0419 C4H9ClN+ 1 106.0418 1.26 107.0856 C8H11+ 1 107.0855 0.42 109.1011 C8H13+ 1 109.1012 -0.89 111.0804 C7H11O+ 2 111.0804 -0.15 112.1206 C3H16N2O2+ 1 112.1206 -0.29 113.0598 C6H9O2+ 2 113.0597 1.03 113.0836 C6H11NO+ 2 113.0835 0.71 115.0753 C6H11O2+ 2 115.0754 -0.37 121.1013 C9H13+ 1 121.1012 1.34 123.0803 C8H11O+ 1 123.0804 -1.33 123.1167 C9H15+ 1 123.1168 -0.97 125.0963 C8H13O+ 2 125.0961 1.42 133.1015 C10H13+ 1 133.1012 2.31 149.0235 C8H5O3+ 2 149.0233 1.07 166.0057 C5H8Cl2N2+ 3 166.0059 -1.13 167.034 C5H10ClNO3+ 1 167.0344 -2.29 173.9872 C7H6Cl2N+ 2 173.9872 0.29 174.9712 C7H5Cl2O+ 2 174.9712 0.14 179.1064 C11H15O2+ 1 179.1067 -1.3 194.9166 C6H2Cl3O+ 1 194.9166 0.24 201.982 C8H6Cl2NO+ 3 201.9821 -0.68 208.0523 C11H11ClNO+ 3 208.0524 -0.28 209.0604 C11H12ClNO+ 3 209.0602 0.83 220.9328 C8H4Cl3O+ 1 220.9322 2.56 222.9478 C8H6Cl3O+ 1 222.9479 -0.25 237.9588 C8H7Cl3NO+ 2 237.9588 0.14 239.9744 C8H9Cl3NO+ 2 239.9744 -0.17 244.0291 C11H12Cl2NO+ 3 244.029 0.22 245.037 C11H13Cl2NO+ 3 245.0369 0.61 248.9855 C11H5Cl2N3+ 3 248.9855 0.02 265.9537 C9H7Cl3NO2+ 2 265.9537 0.15 280.0058 C11H13Cl3NO+ 2 280.0057 0.13 283.9641 C9H9Cl3NO3+ 1 283.9643 -0.65 308.0006 C12H13Cl3NO2+ 2 308.0006 -0.06 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 53.0027 1787.2 3 65.0386 1425.7 2 69.0701 1966.7 3 70.0288 411196.9 695 70.0652 213969.5 361 71.0856 76808.6 129 72.089 22421.4 37 81.0699 2128.2 3 83.0856 5083.8 8 85.0887 89191.3 150 88.0393 8453.8 14 93.07 1898.8 3 95.0491 1276.5 2 95.0855 3157.8 5 97.0649 5735.7 9 98.0601 5407.7 9 99.0442 5335.4 9 101.0598 2706.7 4 106.0419 6615.2 11 107.0856 2428.2 4 109.1011 1406.3 2 111.0804 2015.3 3 112.1206 1487.2 2 113.0598 9558.4 16 113.0836 12562.9 21 115.0753 5419.7 9 121.1013 1818.6 3 123.0803 1615.9 2 123.1167 5358.1 9 125.0963 1916 3 133.1015 1799 3 149.0235 591025.9 999 166.0057 6503.4 10 167.034 48198.2 81 173.9872 6247.1 10 174.9712 25954 43 179.1064 1890.1 3 194.9166 22289.1 37 201.982 54047.5 91 208.0523 2079.4 3 209.0604 10564.6 17 220.9328 1663.2 2 222.9478 60411.3 102 237.9588 25239.2 42 239.9744 48494.4 81 244.0291 61640.1 104 245.037 20904.3 35 248.9855 1390.5 2 265.9537 164367.6 277 280.0058 85035.4 143 283.9641 15434.5 26 308.0006 430903 728 //