MassBank Record: ET200503



 PRZ_M392b; LC-ESI-QFT; MS2; CE: 40; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200503
RECORD_TITLE: PRZ_M392b; LC-ESI-QFT; MS2; CE: 40; 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 40 (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$SPLASH: splash10-00dj-8900000000-9309b3da7907bb3a8f43 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0027 ClH4N+ 1 53.0027 0.39 60.0811 C3H10N+ 1 60.0808 4.89 65.0388 C5H5+ 1 65.0386 3.22 67.0543 C5H7+ 1 67.0542 1.62 69.07 C5H9+ 1 69.0699 1.93 70.0288 C3H4NO+ 1 70.0287 0.9 70.0652 C4H8N+ 1 70.0651 0.78 71.0856 C5H11+ 1 71.0855 0.5 72.0444 C3H6NO+ 1 72.0444 0.77 79.0543 C6H7+ 1 79.0542 0.81 81.0699 C6H9+ 1 81.0699 0.4 83.0856 C6H11+ 1 83.0855 0.99 84.0808 C5H10N+ 1 84.0808 0.86 85.0887 C5H11N+ 1 85.0886 1.32 88.0394 C3H6NO2+ 2 88.0393 1.22 93.07 C7H9+ 1 93.0699 1.56 95.0494 C6H7O+ 2 95.0491 2.42 95.0856 C7H11+ 1 95.0855 0.64 97.0648 C6H9O+ 2 97.0648 0.32 98.0601 C5H8NO+ 2 98.06 0.72 99.0442 C5H7O2+ 2 99.0441 1.27 105.0697 C8H9+ 1 105.0699 -1.91 107.0857 C8H11+ 1 107.0855 1.56 109.0647 C7H9O+ 2 109.0648 -0.4 109.1011 C8H13+ 1 109.1012 -0.75 112.0757 C6H10NO+ 2 112.0757 0.2 113.0599 C6H9O2+ 2 113.0597 1.5 113.0835 C6H11NO+ 2 113.0835 0.24 119.0857 C9H11+ 1 119.0855 1.06 121.0247 C2H5N2O4+ 1 121.0244 2.63 121.0284 C7H5O2+ 2 121.0284 -0.41 121.0396 C6H5N2O+ 2 121.0396 -0.63 121.1011 C9H13+ 1 121.1012 -0.49 122.0318 C2H6N2O4+ 1 122.0322 -3.07 123.0805 C8H11O+ 2 123.0804 0.77 125.0963 C8H13O+ 2 125.0961 1.54 132.9609 C5H3Cl2+ 1 132.9606 2.06 138.0104 C7H5ClN+ 2 138.0105 -0.4 149.0235 C8H5O3+ 2 149.0233 0.96 158.9763 C7H5Cl2+ 1 158.9763 0.33 159.9838 C7H6Cl2+ 1 159.9841 -1.85 161.9634 C6H4Cl2O+ 2 161.9634 0.42 166.0055 C8H5ClNO+ 3 166.0054 0.24 166.9218 C5H2Cl3+ 1 166.9217 1.07 167.0131 C8H6ClNO+ 3 167.0132 -0.57 167.0342 C5H10ClNO3+ 2 167.0344 -1.1 173.9871 C7H6Cl2N+ 2 173.9872 -0.41 174.9712 C7H5Cl2O+ 2 174.9712 -0.04 179.9297 C6H3Cl3+ 1 179.9295 1.41 180.0212 C9H7ClNO+ 3 180.0211 0.73 186.9713 C8H5Cl2O+ 2 186.9712 0.37 187.9792 C8H6Cl2O+ 2 187.979 0.76 192.9371 C7H4Cl3+ 1 192.9373 -1.34 194.9166 C6H2Cl3O+ 1 194.9166 -0.07 194.9531 C7H6Cl3+ 1 194.953 0.82 196.9322 C6H4Cl3O+ 1 196.9322 -0.26 201.982 C8H6Cl2NO+ 3 201.9821 -0.61 202.9906 C5H10Cl3N2+ 2 202.9904 0.98 204.9376 C8H4Cl3+ 1 204.9373 1.25 209.0604 C8H15Cl2N2+ 3 209.0607 -1.13 215.9978 C9H8Cl2NO+ 3 215.9977 0.22 222.948 C8H6Cl3O+ 1 222.9479 0.43 237.9589 C8H7Cl3NO+ 2 237.9588 0.4 244.0292 C11H12Cl2NO+ 3 244.029 0.66 245.037 C11H13Cl2NO+ 3 245.0369 0.61 273.9578 C14H4Cl2O2+ 3 273.9583 -1.7 PK$NUM_PEAK: 66 PK$PEAK: m/z int. rel.int. 53.0027 5143.6 9 60.0811 9189.1 16 65.0388 6532.6 11 67.0543 6196.1 11 69.07 10513.5 18 70.0288 332059.3 593 70.0652 267202.8 477 71.0856 51361.2 91 72.0444 5547.3 9 79.0543 2822.9 5 81.0699 8069.1 14 83.0856 5473.4 9 84.0808 2129.1 3 85.0887 22285.4 39 88.0394 2416.4 4 93.07 4836.2 8 95.0494 1906.7 3 95.0856 6098.4 10 97.0648 2065.5 3 98.0601 12990.9 23 99.0442 2042.3 3 105.0697 3039.1 5 107.0857 2191.8 3 109.0647 1630.4 2 109.1011 4699.1 8 112.0757 2213.5 3 113.0599 1620.2 2 113.0835 2567.9 4 119.0857 2318.3 4 121.0247 1590 2 121.0284 14520.6 25 121.0396 1628.7 2 121.1011 2333.2 4 122.0318 5122.8 9 123.0805 2404.7 4 125.0963 1569.2 2 132.9609 1597.8 2 138.0104 2517.2 4 149.0235 558659 999 158.9763 10729.5 19 159.9838 1431.2 2 161.9634 6832.2 12 166.0055 5091.7 9 166.9218 9940.5 17 167.0131 9120.8 16 167.0342 2775.6 4 173.9871 12222 21 174.9712 14921.7 26 179.9297 6446.3 11 180.0212 1644.3 2 186.9713 1938.3 3 187.9792 2576.1 4 192.9371 1727.2 3 194.9166 58673.3 104 194.9531 10381.7 18 196.9322 28404.5 50 201.982 12878.9 23 202.9906 2326.1 4 204.9376 2249.1 4 209.0604 1561.5 2 215.9978 2200 3 222.948 35161.5 62 237.9589 1584.1 2 244.0292 1863.4 3 245.037 6197.1 11 273.9578 1336.5 2 //