MassBank Record: ET200803



 PRZ_M298; 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: ET200803
RECORD_TITLE: PRZ_M298; 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 2008

CH$NAME: PRZ_M298 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C11H14Cl3NO2 CH$EXACT_MASS: 297.0090 CH$SMILES: CC(O)CNCCOC1=C(Cl)C=C(Cl)C=C1Cl CH$IUPAC: InChI=1S/C11H14Cl3NO2/c1-7(16)6-15-2-3-17-11-9(13)4-8(12)5-10(11)14/h4-5,7,15-16H,2-3,6H2,1H3 CH$LINK: INCHIKEY CCROUVCATXGAFZ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.8 min AC$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$FOCUSED_ION: BASE_PEAK 215.1641 MS$FOCUSED_ION: PRECURSOR_M/Z 298.0163 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$SPLASH: splash10-001i-6190000000-4939ded2328fe473948d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0543 C4H7+ 1 55.0542 0.74 56.0494 C3H6N+ 1 56.0495 -0.61 57.0573 C3H7N+ 1 57.0573 -0.6 57.0698 C4H9+ 1 57.0699 -0.51 58.0651 C3H8N+ 1 58.0651 -0.45 59.0491 C3H7O+ 1 59.0491 0.06 65.0385 C5H5+ 1 65.0386 -1.36 67.0542 C5H7+ 1 67.0542 -0.21 69.0698 C5H9+ 1 69.0699 -0.47 70.0651 C4H8N+ 1 70.0651 -0.54 71.0492 C4H7O+ 1 71.0491 0.64 71.0855 C5H11+ 1 71.0855 -0.55 73.0283 C3H5O2+ 1 73.0284 -2.06 74.06 C3H8NO+ 1 74.06 -0.69 79.0542 C6H7+ 1 79.0542 -0.01 81.0699 C6H9+ 1 81.0699 0.57 83.0491 C5H7O+ 1 83.0491 -0.99 83.0855 C6H11+ 1 83.0855 -0.91 84.0808 C5H10N+ 1 84.0808 -0.02 85.0886 C5H11N+ 1 85.0886 -0.46 85.1011 C6H13+ 1 85.1012 -0.58 86.0963 C5H12N+ 1 86.0964 -1.25 87.0441 C4H7O2+ 1 87.0441 0.42 88.0393 C3H6NO2+ 1 88.0393 -0.07 88.0756 C4H10NO+ 1 88.0757 -1.12 91.0542 C7H7+ 1 91.0542 -0.47 93.0699 C7H9+ 1 93.0699 0.2 94.0733 C2H10N2O2+ 1 94.0737 -4.48 95.0855 C7H11+ 1 95.0855 -0.52 96.0889 C2H12N2O2+ 1 96.0893 -4.3 97.0647 C6H9O+ 1 97.0648 -1.21 97.1011 C7H13+ 1 97.1012 -0.35 100.0754 C5H10NO+ 1 100.0757 -2.5 101.0232 C4H5O3+ 1 101.0233 -1.64 102.0913 C5H12NO+ 1 102.0913 -0.11 105.07 C8H9+ 1 105.0699 1.15 106.0418 C4H9ClN+ 2 106.0418 0.32 107.0856 C8H11+ 1 107.0855 0.32 108.0888 C3H12N2O2+ 1 108.0893 -4.99 109.1011 C8H13+ 1 109.1012 -0.61 110.1045 C3H14N2O2+ 1 110.105 -3.95 111.1167 C8H15+ 1 111.1168 -1.14 113.096 C7H13O+ 1 113.0961 -0.64 114.0661 C4H8N3O+ 1 114.0662 -0.65 117.0784 C5H11NO2+ 1 117.0784 -0.65 119.0855 C9H11+ 1 119.0855 0 121.1012 C9H13+ 1 121.1012 0.56 122.1045 C4H14N2O2+ 1 122.105 -4.27 123.1167 C9H15+ 1 123.1168 -1.26 135.1167 C10H15+ 1 135.1168 -0.62 137.096 C9H13O+ 1 137.0961 -0.99 154.0179 C8H7ClO+ 2 154.018 -0.41 155.1066 C9H15O2+ 1 155.1067 -0.57 178.0861 C10H12NO2+ 1 178.0863 -0.77 187.9787 C8H6Cl2O+ 2 187.979 -1.47 188.9868 C8H7Cl2O+ 2 188.9868 -0.25 222.9478 C8H6Cl3O+ 1 222.9479 -0.46 239.9744 C8H9Cl3NO+ 2 239.9744 -0.05 244.0287 C11H12Cl2NO+ 1 244.029 -1.49 245.0367 C11H13Cl2NO+ 1 245.0369 -0.67 280.0057 C11H13Cl3NO+ 1 280.0057 -0.14 298.0162 C11H15Cl3NO2+ 1 298.0163 -0.16 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 55.0543 2792.9 2 56.0494 40427.6 41 57.0573 2681.7 2 57.0698 14097.6 14 58.0651 5647.5 5 59.0491 2285.2 2 65.0385 1369.5 1 67.0542 16274.8 16 69.0698 32779.4 34 70.0651 265635 275 71.0492 1627.5 1 71.0855 6123.1 6 73.0283 1143.5 1 74.06 1395.8 1 79.0542 9271.4 9 81.0699 19113.8 19 83.0491 2155.9 2 83.0855 14413.9 14 84.0808 204296.7 212 85.0886 237717.3 246 85.1011 25578.2 26 86.0963 1258.1 1 87.0441 5421.4 5 88.0393 1678.8 1 88.0756 5112.5 5 91.0542 1183 1 93.0699 6151.9 6 94.0733 6817.6 7 95.0855 17442.7 18 96.0889 10677.2 11 97.0647 5546.5 5 97.1011 11776 12 100.0754 1874 1 101.0232 1313.7 1 102.0913 35740.2 37 105.07 1971.4 2 106.0418 5968.8 6 107.0856 12177.1 12 108.0888 10200 10 109.1011 5454.8 5 110.1045 4770.2 4 111.1167 1547.9 1 113.096 37633 39 114.0661 1042.7 1 117.0784 9371 9 119.0855 1588.6 1 121.1012 9760.6 10 122.1045 10759.5 11 123.1167 2401.3 2 135.1167 2050.3 2 137.096 4729.1 4 154.0179 6419.5 6 155.1066 2323.8 2 178.0861 6399.1 6 187.9787 2162.4 2 188.9868 10207.6 10 222.9478 16537.8 17 239.9744 6172 6 244.0287 2261.8 2 245.0367 7644 7 280.0057 962424.1 999 298.0162 394314.8 409 //