MassBank Record: ET201503



 PRZ_M310; 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: ET201503
RECORD_TITLE: PRZ_M310; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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 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-6911000000-df7c84f978a804be6855 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 55.0179 C3H3O+ 1 55.0178 1.79 55.0542 C4H7+ 1 55.0542 0.39 57.0336 C3H5O+ 1 57.0335 1.17 57.0699 C4H9+ 1 57.0699 1.03 58.0651 C3H8N+ 1 58.0651 -0.25 59.0492 C3H7O+ 1 59.0491 0.65 60.0444 C2H6NO+ 1 60.0444 0.97 67.0542 C5H7+ 1 67.0542 0.24 69.0699 C5H9+ 1 69.0699 0.3 70.0288 C3H4NO+ 1 70.0287 0.33 70.0652 C4H8N+ 1 70.0651 0.76 71.0492 C4H7O+ 1 71.0491 1.07 71.0855 C5H11+ 1 71.0855 0.1 72.0444 C3H6NO+ 1 72.0444 0.08 72.0808 C4H10N+ 1 72.0808 0.38 79.0542 C6H7+ 1 79.0542 -0.49 81.0699 C6H9+ 1 81.0699 0.29 82.0734 CH10N2O2+ 1 82.0737 -3.81 83.0492 C5H7O+ 1 83.0491 0.67 83.0855 C6H11+ 1 83.0855 -0.17 85.0285 C4H5O2+ 1 85.0284 0.7 85.0648 C5H9O+ 1 85.0648 0.51 85.0887 C5H11N+ 1 85.0886 1.43 85.1013 C6H13+ 1 85.1012 1.03 86.0601 C4H8NO+ 1 86.06 1.07 86.0965 C5H12N+ 1 86.0964 0.35 87.0442 C4H7O2+ 2 87.0441 2.09 91.0542 C7H7+ 1 91.0542 -0.31 93.07 C7H9+ 1 93.0699 1.27 95.0492 C6H7O+ 2 95.0491 0.13 95.0856 C7H11+ 1 95.0855 0.44 96.089 C2H12N2O2+ 1 96.0893 -3.11 97.0648 C6H9O+ 2 97.0648 0.05 97.1013 C7H13+ 1 97.1012 1.3 98.9845 CH4ClO3+ 1 98.9843 1.22 99.0806 C6H11O+ 2 99.0804 1.9 100.0757 C5H10NO+ 1 100.0757 0.39 101.0598 C5H9O2+ 2 101.0597 0.54 103.0754 C5H11O2+ 2 103.0754 0.49 105.0699 C8H9+ 1 105.0699 -0.09 106.0733 C3H10N2O2+ 1 106.0737 -3.13 107.0493 C7H7O+ 2 107.0491 1.61 107.0855 C8H11+ 1 107.0855 0.18 109.1012 C8H13+ 1 109.1012 0.44 110.1047 C3H14N2O2+ 1 110.105 -2.63 111.0441 C6H7O2+ 2 111.0441 0.59 111.0806 C7H11O+ 2 111.0804 1.75 113.096 C7H13O+ 1 113.0961 -1.11 114.0914 C6H12NO+ 1 114.0913 0.5 115.0389 C2H10ClNO2+ 1 115.0395 -4.84 117.07 C9H9+ 1 117.0699 1.05 119.0492 C8H7O+ 2 119.0491 0.27 119.0856 C9H11+ 1 119.0855 0.45 120.0527 C3H8N2O3+ 1 120.0529 -2.36 120.0888 C4H12N2O2+ 1 120.0893 -4.27 121.0648 C8H9O+ 2 121.0648 0.32 121.1012 C9H13+ 1 121.1012 -0.13 122.1044 C4H14N2O2+ 1 122.105 -4.71 123.0805 C8H11O+ 2 123.0804 0.12 123.1168 C9H15+ 1 123.1168 -0.39 124.0839 C3H12N2O3+ 1 124.0842 -2.62 125.0595 C7H9O2+ 1 125.0597 -2 125.0962 C8H13O+ 1 125.0961 0.62 126.0994 C3H14N2O3+ 1 126.0999 -3.97 127.1117 C8H15O+ 1 127.1117 -0.6 129.0698 C10H9+ 1 129.0699 -0.42 131.0858 C10H11+ 1 131.0855 2.05 132.0887 C5H12N2O2+ 1 132.0893 -4.48 133.0647 C9H9O+ 2 133.0648 -0.33 133.1013 C10H13+ 1 133.1012 0.63 134.097 C9H12N+ 1 134.0964 4.29 135.0802 C9H11O+ 1 135.0804 -1.68 135.1168 C10H15+ 1 135.1168 -0.28 137.0598 C8H9O2+ 2 137.0597 0.75 137.0959 C9H13O+ 1 137.0961 -1.54 139.0754 C8H11O2+ 2 139.0754 0.53 143.0856 C11H11+ 1 143.0855 0.52 145.0648 C10H9O+ 2 145.0648 0.28 145.1013 C11H13+ 1 145.1012 0.64 146.1046 C6H14N2O2+ 1 146.105 -2.42 147.0804 C10H11O+ 2 147.0804 -0.43 147.117 C11H15+ 1 147.1168 1.07 149.0234 C5H8ClNO2+ 1 149.0238 -2.73 149.0962 C10H13O+ 1 149.0961 0.73 151.0752 C9H11O2+ 2 151.0754 -0.82 151.1119 C10H15O+ 1 151.1117 1.34 153.1021 C8H13N2O+ 1 153.1022 -1.21 157.1015 C12H13+ 1 157.1012 1.94 159.0807 C11H11O+ 2 159.0804 1.52 159.117 C12H15+ 1 159.1168 1.08 161.0597 C10H9O2+ 2 161.0597 0.15 161.0962 C11H13O+ 1 161.0961 0.38 163.1119 C11H15O+ 1 163.1117 0.68 167.1066 C10H15O2+ 1 167.1067 -0.15 170.0857 C10H15Cl+ 1 170.0857 0.09 173.0962 C12H13O+ 1 173.0961 0.58 174.0992 C7H14N2O3+ 1 174.0999 -4.17 175.1116 C12H15O+ 1 175.1117 -0.97 177.091 C11H13O2+ 1 177.091 0.23 180.1015 C10H14NO2+ 1 180.1019 -2.44 181.0858 C10H13O3+ 1 181.0859 -0.87 191.107 C12H15O2+ 1 191.1067 1.75 209.1168 C10H15N3O2+ 1 209.1159 4.27 222.9483 C8H6Cl3O+ 1 222.9479 1.87 239.9746 C8H9Cl3NO+ 2 239.9744 0.9 282.0215 C11H15Cl3NO+ 1 282.0214 0.41 310.0163 C12H15Cl3NO2+ 1 310.0163 0.18 PK$NUM_PEAK: 107 PK$PEAK: m/z int. rel.int. 55.0179 2585.7 9 55.0542 931.3 3 57.0336 1094.2 4 57.0699 7321.9 27 58.0651 9911.8 36 59.0492 10157.7 37 60.0444 2073 7 67.0542 9153.1 33 69.0699 10771.8 39 70.0288 17281.9 64 70.0652 22761.6 84 71.0492 1763.9 6 71.0855 8266.8 30 72.0444 125129 464 72.0808 9815.8 36 79.0542 7980.2 29 81.0699 18661.7 69 82.0734 1738.2 6 83.0492 2369.8 8 83.0855 7360.2 27 85.0285 19470.1 72 85.0648 3897.3 14 85.0887 4157 15 85.1013 5611.3 20 86.0601 10792.6 40 86.0965 66969.6 248 87.0442 2292.9 8 91.0542 2625.3 9 93.07 9249.3 34 95.0492 2242.9 8 95.0856 15965.4 59 96.089 2257.7 8 97.0648 8423.8 31 97.1013 9143.3 33 98.9845 1374.8 5 99.0806 1359.6 5 100.0757 24535 91 101.0598 36071.8 133 103.0754 1311 4 105.0699 22891.9 84 106.0733 8560.2 31 107.0493 2477 9 107.0855 7960 29 109.1012 15735.6 58 110.1047 1622.1 6 111.0441 2126.1 7 111.0806 1554.8 5 113.096 2235.2 8 114.0914 269117 999 115.0389 15965.9 59 117.07 2740.1 10 119.0492 20423.8 75 119.0856 5781.7 21 120.0527 12119.4 44 120.0888 1205.9 4 121.0648 1791.9 6 121.1012 7384 27 122.1044 1913.5 7 123.0805 1883.1 6 123.1168 4304.6 15 124.0839 1435.9 5 125.0595 1056.8 3 125.0962 8838.1 32 126.0994 1714.3 6 127.1117 6307 23 129.0698 2298.3 8 131.0858 7996.4 29 132.0887 1610.9 5 133.0647 1898.7 7 133.1013 5790.1 21 134.097 1117.1 4 135.0802 1640.4 6 135.1168 5598.3 20 137.0598 1897.8 7 137.0959 2108.4 7 139.0754 1540.1 5 143.0856 2569.9 9 145.0648 4392.5 16 145.1013 11418.2 42 146.1046 7197.6 26 147.0804 4381.8 16 147.117 2519.9 9 149.0234 4755.7 17 149.0962 8002.3 29 151.0752 1234.5 4 151.1119 3816.4 14 153.1021 7990.3 29 157.1015 1614.7 5 159.0807 1243.7 4 159.117 1541.3 5 161.0597 1764.4 6 161.0962 5162.2 19 163.1119 4578.3 16 167.1066 1604.1 5 170.0857 6186.1 22 173.0962 1626.6 6 174.0992 4515.4 16 175.1116 1834.1 6 177.091 1522.7 5 180.1015 1409.5 5 181.0858 2105.6 7 191.107 4689.6 17 209.1168 2159.9 8 222.9483 1547.9 5 239.9746 1686.9 6 282.0215 91207.4 338 310.0163 73408.5 272 //