MassBank Record: ET201502



 PRZ_M310; 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: ET201502
RECORD_TITLE: PRZ_M310; 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 2b)
COMMENT: INTERNAL_ID 2015

CH$NAME: PRZ_M310 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C12H14Cl3NO2 CH$EXACT_MASS: 309.0090 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O CH$IUPAC: InChI=1S/C12H14Cl3NO2/c1-2-3-16(8-17)4-5-18-12-10(14)6-9(13)7-11(12)15/h6-8H,2-5H2,1H3 CH$LINK: INCHIKEY UYGPHUXNXJCWGM-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 34451941
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 16.8 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 267.1229 MS$FOCUSED_ION: PRECURSOR_M/Z 310.0163 MS$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: splash10-03di-3928000000-4923b2cbb5a4b508ccca PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0699 C4H9+ 1 57.0699 1.23 59.0492 C3H7O+ 1 59.0491 0.58 60.0444 C2H6NO+ 1 60.0444 -0.49 60.0808 C3H10N+ 1 60.0808 0.96 67.0543 C5H7+ 1 67.0542 0.7 69.0699 C5H9+ 1 69.0699 0.97 70.0288 C3H4NO+ 1 70.0287 0.77 70.0651 C4H8N+ 1 70.0651 -0.11 71.0855 C5H11+ 1 71.0855 -0.12 72.0444 C3H6NO+ 1 72.0444 0.29 72.0808 C4H10N+ 1 72.0808 1.02 79.0542 C6H7+ 1 79.0542 -0.88 81.0699 C6H9+ 1 81.0699 0.01 83.0492 C5H7O+ 1 83.0491 0.58 83.0856 C6H11+ 1 83.0855 1.11 85.0285 C4H5O2+ 2 85.0284 1.15 85.0886 C5H11N+ 1 85.0886 0.17 85.1012 C6H13+ 1 85.1012 0.58 86.0965 C5H12N+ 1 86.0964 0.35 87.0442 C4H7O2+ 2 87.0441 2.18 91.0542 C7H7+ 1 91.0542 -0.14 93.0699 C7H9+ 1 93.0699 0.61 95.0856 C7H11+ 1 95.0855 0.92 97.065 C6H9O+ 2 97.0648 2.41 99.0804 C6H11O+ 1 99.0804 -0.1 100.0757 C5H10NO+ 1 100.0757 0.47 101.0598 C5H9O2+ 2 101.0597 0.84 103.0755 C5H11O2+ 2 103.0754 1.82 105.0701 C8H9+ 1 105.0699 1.66 106.0733 C3H10N2O2+ 1 106.0737 -3.49 107.0492 C7H7O+ 2 107.0491 0.54 107.0858 C8H11+ 1 107.0855 2.32 109.1012 C8H13+ 1 109.1012 0.58 110.1045 C3H14N2O2+ 1 110.105 -4.71 111.0441 C6H7O2+ 2 111.0441 0.25 114.0914 C6H12NO+ 1 114.0913 0.57 115.039 C2H10ClNO2+ 1 115.0395 -4.18 117.07 C9H9+ 1 117.0699 1.18 119.0452 C3H7N2O3+ 2 119.0451 0.28 119.0492 C8H7O+ 2 119.0491 0.52 119.0854 C9H11+ 1 119.0855 -0.89 120.0525 C3H8N2O3+ 1 120.0529 -3.63 121.1012 C9H13+ 1 121.1012 0.37 123.0806 C8H11O+ 2 123.0804 1.54 123.117 C9H15+ 1 123.1168 1.41 125.0959 C8H13O+ 1 125.0961 -1.7 127.1119 C8H15O+ 1 127.1117 1.44 129.994 CH6Cl2N3+ 1 129.9933 4.81 131.0856 C10H11+ 1 131.0855 0.88 133.0645 C9H9O+ 1 133.0648 -2.28 133.1012 C10H13+ 1 133.1012 -0.17 135.1168 C10H15+ 1 135.1168 -0.51 137.0963 C9H13O+ 1 137.0961 1.57 139.0753 C8H11O2+ 2 139.0754 -0.68 141.9936 C2H6Cl2N3+ 1 141.9933 1.85 145.1013 C11H13+ 1 145.1012 1.17 146.1046 C6H14N2O2+ 1 146.105 -2.31 147.0804 C10H11O+ 2 147.0804 -0.01 147.117 C11H15+ 1 147.1168 0.97 149.0234 C5H8ClNO2+ 1 149.0238 -2.63 149.0962 C10H13O+ 1 149.0961 1.03 153.0911 C9H13O2+ 1 153.091 0.9 153.1023 C8H13N2O+ 1 153.1022 0.58 159.1168 C12H15+ 1 159.1168 -0.17 161.0961 C11H13O+ 1 161.0961 0.29 163.1117 C11H15O+ 1 163.1117 -0.16 165.0909 C10H13O2+ 1 165.091 -0.36 170.0858 C10H15Cl+ 1 170.0857 0.45 171.1014 C9H15O3+ 1 171.1016 -0.93 173.0959 C12H13O+ 1 173.0961 -1 174.0994 C7H14N2O3+ 1 174.0999 -2.94 175.112 C12H15O+ 1 175.1117 1.73 177.0909 C11H13O2+ 1 177.091 -0.54 179.1066 C11H15O2+ 1 179.1067 -0.52 181.0862 C10H13O3+ 1 181.0859 1.66 191.1068 C12H15O2+ 1 191.1067 0.71 222.9481 C8H6Cl3O+ 1 222.9479 0.98 239.9743 C8H9Cl3NO+ 2 239.9744 -0.37 244.0292 C11H12Cl2NO+ 1 244.029 0.7 282.0215 C11H15Cl3NO+ 1 282.0214 0.62 310.0164 C12H15Cl3NO2+ 1 310.0163 0.28 PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 57.0699 5026.1 10 59.0492 1898.4 4 60.0444 1777.6 3 60.0808 1590.7 3 67.0543 2188.4 4 69.0699 2561.4 5 70.0288 15434.9 32 70.0651 18774.5 40 71.0855 2311.8 4 72.0444 37009.2 79 72.0808 5269.3 11 79.0542 1221.3 2 81.0699 8106.8 17 83.0492 1214.8 2 83.0856 2455.7 5 85.0285 8314 17 85.0886 5368.1 11 85.1012 5935.4 12 86.0965 35993.4 76 87.0442 1988.8 4 91.0542 1270.1 2 93.0699 2878.3 6 95.0856 7035.4 15 97.065 8230.3 17 99.0804 2813.4 6 100.0757 5551.4 11 101.0598 40894.8 87 103.0755 2455.8 5 105.0701 14247.1 30 106.0733 4751.6 10 107.0492 1232.4 2 107.0858 2220.9 4 109.1012 6539.4 13 110.1045 1206.3 2 111.0441 1274.4 2 114.0914 255381.7 545 115.039 17892.1 38 117.07 1160.1 2 119.0452 1961.1 4 119.0492 26446.1 56 119.0854 1768.4 3 120.0525 12924.1 27 121.1012 4861.3 10 123.0806 1650 3 123.117 2471.4 5 125.0959 10654.9 22 127.1119 2450.9 5 129.994 1201.1 2 131.0856 5039.7 10 133.0645 1270.3 2 133.1012 1719.3 3 135.1168 1450.7 3 137.0963 2054.8 4 139.0753 1159.8 2 141.9936 5101.2 10 145.1013 7179.3 15 146.1046 7324.8 15 147.0804 1701 3 147.117 2005.1 4 149.0234 6512.6 13 149.0962 5913.8 12 153.0911 2161.2 4 153.1023 1650 3 159.1168 2760.6 5 161.0961 2049.3 4 163.1117 2737.8 5 165.0909 1287.6 2 170.0858 2024 4 171.1014 1301.8 2 173.0959 8763.7 18 174.0994 9407.2 20 175.112 1963.2 4 177.0909 1317.9 2 179.1066 4182.1 8 181.0862 1582.3 3 191.1068 2804.5 5 222.9481 1324.5 2 239.9743 1920.4 4 244.0292 1843.4 3 282.0215 148121.2 316 310.0164 467768.2 999 //