MassBank Record: ET200904



 PRZ_M429; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET200904
RECORD_TITLE: PRZ_M429; LC-ESI-QFT; MS2; CE: 50; 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 2009

CH$NAME: PRZ_M429 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C15H19Cl3N2O4S CH$EXACT_MASS: 428.0131 CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)SCC(N)C(O)=O CH$IUPAC: InChI=1S/C15H19Cl3N2O4S/c1-2-3-20(15(23)25-8-12(19)14(21)22)4-5-24-13-10(17)6-9(16)7-11(13)18/h6-7,12H,2-5,8,19H2,1H3,(H,21,22) CH$LINK: INCHIKEY HUHAANSJHKXOQG-UHFFFAOYSA-N
AC$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 50 (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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min AC$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$FOCUSED_ION: BASE_PEAK 315.171 MS$FOCUSED_ION: PRECURSOR_M/Z 429.0204 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$SPLASH: splash10-00di-9300000000-d4d408ffa97e96e864ce PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.49 55.0542 C4H7+ 1 55.0542 0.25 56.0495 C3H6N+ 1 56.0495 0.28 57.0573 C3H7N+ 1 57.0573 0.61 57.0698 C4H9+ 1 57.0699 -0.78 58.0651 C3H8N+ 1 58.0651 0.08 58.995 C2H3S+ 1 58.995 0.15 60.0444 C2H6NO+ 1 60.0444 -0.3 60.0807 C3H10N+ 1 60.0808 -0.69 67.0542 C5H7+ 1 67.0542 -0.1 68.0494 C4H6N+ 1 68.0495 -1.53 69.0699 C5H9+ 1 69.0699 0.08 70.0287 C3H4NO+ 1 70.0287 -0.21 70.0651 C4H8N+ 1 70.0651 -0.54 71.0491 C4H7O+ 1 71.0491 -1.08 71.0855 C5H11+ 1 71.0855 0.2 72.0444 C3H6NO+ 1 72.0444 -0.24 72.0808 C4H10N+ 1 72.0808 0.49 74.0058 C2H4NS+ 1 74.0059 -1.97 74.0597 C3H8NO+ 1 74.06 -3.99 76.0215 C2H6NS+ 1 76.0215 -0.83 79.0542 C6H7+ 1 79.0542 0.09 81.0699 C6H9+ 1 81.0699 -0.18 83.0491 C5H7O+ 1 83.0491 -0.07 83.0855 C6H11+ 1 83.0855 -0.54 84.0808 C5H10N+ 1 84.0808 0.34 85.0284 C4H5O2+ 1 85.0284 -0.02 85.0886 C5H11N+ 1 85.0886 -0.55 86.0964 C5H12N+ 1 86.0964 0.08 88.0215 C3H6NS+ 1 88.0215 -0.71 88.0393 C3H6NO2+ 1 88.0393 0.28 91.0542 C7H7+ 1 91.0542 -0.05 93.0699 C7H9+ 1 93.0699 0.2 95.0491 C6H7O+ 1 95.0491 -0.59 95.0855 C7H11+ 1 95.0855 -0.28 96.0808 C6H10N+ 1 96.0808 -0.25 97.0647 C6H9O+ 1 97.0648 -0.81 97.1013 C7H13+ 1 97.1012 0.98 98.06 C5H8NO+ 2 98.06 0 98.9841 CH4ClO3+ 1 98.9843 -2.02 101.0597 C5H9O2+ 1 101.0597 -0.22 102.037 C4H8NS+ 1 102.0372 -1.92 104.0165 C3H6NOS+ 2 104.0165 0.74 104.0494 C7H6N+ 1 104.0495 -0.6 105.0699 C8H9+ 1 105.0699 -0.09 107.0856 C8H11+ 1 107.0855 0.39 109.065 C7H9O+ 2 109.0648 1.5 109.1011 C8H13+ 1 109.1012 -0.61 111.044 C6H7O2+ 1 111.0441 -0.64 111.0804 C7H11O+ 2 111.0804 -0.38 112.0757 C6H10NO+ 2 112.0757 0.16 113.0834 C6H11NO+ 1 113.0835 -0.95 116.0164 C4H6NOS+ 2 116.0165 -0.44 117.0699 C9H9+ 1 117.0699 0.46 119.0856 C9H11+ 1 119.0855 0.64 120.0114 C3H6NO2S+ 2 120.0114 0.59 121.0646 C8H9O+ 2 121.0648 -1.2 121.1009 C9H13+ 2 121.1012 -2.08 123.1167 C9H15+ 2 123.1168 -1.07 129.0548 C6H9O3+ 2 129.0546 1.1 130.032 C5H8NOS+ 2 130.0321 -0.78 131.0856 C10H11+ 1 131.0855 0.18 133.1012 C10H13+ 1 133.1012 0.4 135.1169 C10H15+ 2 135.1168 0.17 138.0104 C7H5ClN+ 2 138.0105 -0.98 143.0855 C11H11+ 2 143.0855 -0.44 145.1011 C11H13+ 2 145.1012 -0.83 146.0636 C6H12NOS+ 2 146.0634 1.05 147.1169 C11H15+ 2 147.1168 0.55 149.0961 C10H13O+ 3 149.0961 -0.19 149.1327 C11H17+ 1 149.1325 1.28 157.1011 C12H13+ 2 157.1012 -0.19 158.9762 C7H5Cl2+ 1 158.9763 -0.77 159.1171 C12H15+ 1 159.1168 1.46 159.9842 C7H6Cl2+ 1 159.9841 0.3 161.1323 C12H17+ 1 161.1325 -1 161.9635 C6H4Cl2O+ 2 161.9634 0.56 166.0052 C8H5ClNO+ 3 166.0054 -1.45 166.9218 C5H2Cl3+ 1 166.9217 0.58 167.013 C11H3O2+ 3 167.0128 1.21 171.1168 C13H15+ 2 171.1168 -0.2 173.0956 C4H17N2O3S+ 2 173.0954 1.17 173.1327 C13H17+ 1 173.1325 1.42 173.987 C7H6Cl2N+ 3 173.9872 -0.78 174.9711 C7H5Cl2O+ 2 174.9712 -0.64 179.9296 C6H3Cl3+ 1 179.9295 0.76 180.021 C9H7ClNO+ 4 180.0211 -0.6 183.1169 C14H15+ 2 183.1168 0.17 185.1326 C14H17+ 1 185.1325 0.85 186.971 C8H5Cl2O+ 3 186.9712 -0.91 187.1484 C14H19+ 1 187.1481 1.51 187.9792 C8H6Cl2O+ 4 187.979 0.88 194.9165 C6H2Cl3O+ 1 194.9166 -0.25 194.953 C7H6Cl3+ 2 194.953 0.42 196.932 C6H4Cl3O+ 2 196.9322 -0.92 201.9818 C11H3ClO2+ 5 201.9816 1.09 202.9902 C5H10Cl3N2+ 5 202.9904 -0.93 209.0604 C11H12ClNO+ 4 209.0602 1.16 215.1283 C11H19O4+ 1 215.1278 2.55 215.9977 C9H8Cl2NO+ 5 215.9977 -0.34 222.9479 C8H6Cl3O+ 3 222.9479 0.02 237.9589 C8H7Cl3NO+ 5 237.9588 0.58 244.03 C5H18Cl2O4S+ 4 244.0297 0.93 245.0372 C8H16Cl3N2+ 5 245.0374 -0.48 265.9529 C12H4Cl2O3+ 2 265.9532 -1.2 280.0063 C15H6NO3S+ 5 280.0063 0.12 308.0014 C13H9ClN2O3S+ 3 308.0017 -0.87 PK$NUM_PEAK: 107 PK$PEAK: m/z int. rel.int. 53.0022 5551.4 12 55.0542 5414.3 12 56.0495 25530 59 57.0573 9558.4 22 57.0698 1995.5 4 58.0651 1596.3 3 58.995 2112.5 4 60.0444 35519.5 82 60.0807 7777.8 18 67.0542 12594.7 29 68.0494 1517.1 3 69.0699 23387.2 54 70.0287 427963.2 999 70.0651 321582.6 750 71.0491 2052.6 4 71.0855 2188.4 5 72.0444 7376.8 17 72.0808 2527.2 5 74.0058 2258.5 5 74.0597 1597.9 3 76.0215 6319.6 14 79.0542 12348.8 28 81.0699 21610.2 50 83.0491 8578.2 20 83.0855 12577.5 29 84.0808 8044 18 85.0284 2051.3 4 85.0886 31720 74 86.0964 5695.5 13 88.0215 2651.1 6 88.0393 12141.9 28 91.0542 7898.5 18 93.0699 18347.6 42 95.0491 2624.9 6 95.0855 24061.5 56 96.0808 1463.2 3 97.0647 2997.1 6 97.1013 2654.3 6 98.06 14791.4 34 98.9841 20868 48 101.0597 9824.5 22 102.037 1612.5 3 104.0165 1973.9 4 104.0494 1522.4 3 105.0699 14890 34 107.0856 17814.9 41 109.065 2507.4 5 109.1011 13971.3 32 111.044 7314.6 17 111.0804 2508.7 5 112.0757 2751 6 113.0834 5243.6 12 116.0164 8274.7 19 117.0699 1876 4 119.0856 12816.1 29 120.0114 1478.6 3 121.0646 2536.3 5 121.1009 9810.1 22 123.1167 2689.2 6 129.0548 5720.5 13 130.032 1561.1 3 131.0856 6966.1 16 133.1012 8732.5 20 135.1169 5808 13 138.0104 5305.8 12 143.0855 5001.6 11 145.1011 9546.9 22 146.0636 6612.1 15 147.1169 11171.3 26 149.0961 1487.6 3 149.1327 1998.5 4 157.1011 1494 3 158.9762 16844.2 39 159.1171 8297.2 19 159.9842 5959.8 13 161.1323 11731.6 27 161.9635 7729.6 18 166.0052 9978.1 23 166.9218 7592.9 17 167.013 9444.1 22 171.1168 1790.5 4 173.0956 1866.1 4 173.1327 2232.8 5 173.987 19222.8 44 174.9711 24340.2 56 179.9296 5852.8 13 180.021 1681.8 3 183.1169 1450 3 185.1326 1692.5 3 186.971 2320.4 5 187.1484 2198.9 5 187.9792 6726 15 194.9165 69182.4 161 194.953 6483.6 15 196.932 22674.5 52 201.9818 20516.8 47 202.9902 1491 3 209.0604 2402.1 5 215.1283 1525.4 3 215.9977 3008.7 7 222.9479 44314.8 103 237.9589 5976.5 13 244.03 2060.9 4 245.0372 7445.3 17 265.9529 3911.4 9 280.0063 2159.1 5 308.0014 2411.6 5 //