MassBank Record: ET200903



 PRZ_M429; 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: ET200903
RECORD_TITLE: PRZ_M429; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min AC$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$SPLASH: splash10-0ab9-9276000000-75f8ae44b82501496ba6 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0022 C3HO+ 1 53.0022 0.56 56.0495 C3H6N+ 1 56.0495 -0.33 57.0572 C3H7N+ 1 57.0573 -1.27 58.0652 C3H8N+ 1 58.0651 0.47 58.995 C2H3S+ 1 58.995 0.47 60.0444 C2H6NO+ 1 60.0444 -0.49 60.0808 C3H10N+ 1 60.0808 -0.18 67.0542 C5H7+ 1 67.0542 -0.33 69.0698 C5H9+ 1 69.0699 -0.69 70.0287 C3H4NO+ 1 70.0287 -0.54 70.0651 C4H8N+ 1 70.0651 -0.65 71.0855 C5H11+ 1 71.0855 -0.87 72.0807 C4H10N+ 1 72.0808 -0.78 74.0599 C3H8NO+ 1 74.06 -2.03 76.0214 C2H6NS+ 1 76.0215 -1.44 79.0541 C6H7+ 1 79.0542 -2.23 81.0698 C6H9+ 1 81.0699 -0.75 83.0855 C6H11+ 1 83.0855 -0.26 84.0808 C5H10N+ 1 84.0808 0.52 85.0886 C5H11N+ 1 85.0886 -0.37 86.0964 C5H12N+ 1 86.0964 -0.8 88.0392 C3H6NO2+ 1 88.0393 -1.28 91.0573 C4H11S+ 1 91.0576 -2.98 93.0698 C7H9+ 1 93.0699 -0.37 95.0855 C7H11+ 1 95.0855 -0.77 97.0648 C6H9O+ 1 97.0648 -0.18 97.1012 C7H13+ 1 97.1012 -0.04 98.06 C5H8NO+ 1 98.06 -0.31 98.9841 CH4ClO3+ 1 98.9843 -2.32 99.0805 C6H11O+ 2 99.0804 1.05 101.0594 C5H9O2+ 1 101.0597 -2.56 105.0699 C8H9+ 1 105.0699 0.06 106.0419 C4H9ClN+ 1 106.0418 0.89 107.0854 C8H11+ 2 107.0855 -1.46 109.1012 C8H13+ 1 109.1012 0.37 111.044 C6H7O2+ 1 111.0441 -0.85 111.0803 C7H11O+ 1 111.0804 -0.86 111.117 C8H15+ 1 111.1168 1.33 113.0835 C6H11NO+ 2 113.0835 -0.14 113.0961 C7H13O+ 2 113.0961 0.24 119.0856 C9H11+ 1 119.0855 0.71 120.0113 C3H6NO2S+ 2 120.0114 -0.37 121.1012 C9H13+ 1 121.1012 0.25 123.0802 C8H11O+ 2 123.0804 -2.18 123.1166 C9H15+ 2 123.1168 -2.18 125.0961 C8H13O+ 2 125.0961 -0.12 127.1118 C8H15O+ 2 127.1117 0.54 129.0545 C6H9O3+ 2 129.0546 -0.68 131.0853 C10H11+ 2 131.0855 -1.45 133.1011 C10H13+ 2 133.1012 -0.63 135.0807 C6H14ClN+ 2 135.0809 -1.56 135.1168 C10H15+ 2 135.1168 -0.17 137.1325 C10H17+ 1 137.1325 0.4 139.0752 C8H11O2+ 3 139.0754 -0.79 145.0556 C6H11NOS+ 2 145.0556 0.41 145.1013 C11H13+ 1 145.1012 1.17 146.0634 C6H12NOS+ 2 146.0634 -0.31 147.0652 C6H11O4+ 2 147.0652 0.28 147.1168 C11H15+ 2 147.1168 -0.07 149.1326 C11H17+ 1 149.1325 0.77 151.0749 CH15N2O4S+ 2 151.0747 1.27 151.112 C7H18ClN+ 2 151.1122 -1.58 157.1009 C12H13+ 2 157.1012 -1.94 159.1168 C12H15+ 2 159.1168 -0.36 161.0965 C8H16ClN+ 2 161.0966 -0.65 161.1323 C12H17+ 1 161.1325 -1 163.1478 C12H19+ 1 163.1481 -2.08 166.0054 C8H5ClNO+ 4 166.0054 -0.35 167.0132 C8H6ClNO+ 4 167.0132 -0.33 173.0961 C12H13O+ 3 173.0961 0.05 173.1326 C13H17+ 1 173.1325 0.53 173.9869 C7H6Cl2N+ 2 173.9872 -1.39 174.971 C7H5Cl2O+ 2 174.9712 -0.99 175.1116 C12H15O+ 3 175.1117 -0.71 175.148 C13H19+ 1 175.1481 -0.58 179.1067 C11H15O2+ 3 179.1067 0.51 187.1482 C14H19+ 1 187.1481 0.28 194.9165 C6H2Cl3O+ 1 194.9166 -0.64 194.9524 C7H6Cl3+ 2 194.953 -2.95 197.1167 C11H17O3+ 1 197.1172 -2.78 197.1321 C15H17+ 1 197.1325 -1.76 199.1478 C15H19+ 1 199.1481 -1.8 201.9819 C8H6Cl2NO+ 5 201.9821 -0.95 208.0525 C11H11ClNO+ 4 208.0524 0.65 209.0604 C11H12ClNO+ 4 209.0602 1.02 215.1277 C11H19O4+ 1 215.1278 -0.36 215.9977 C9H8Cl2NO+ 5 215.9977 -0.41 219.9929 C5H11Cl3N2O+ 4 219.9931 -1.01 222.9478 C8H6Cl3O+ 4 222.9479 -0.12 237.9587 C8H7Cl3NO+ 6 237.9588 -0.51 239.9744 C8H9Cl3NO+ 6 239.9744 -0.24 244.029 C11H12Cl2NO+ 6 244.029 0.01 245.0369 C11H13Cl2NO+ 6 245.0369 0.14 255.8642 C2HCl3NO5S+ 1 255.8636 2.62 265.9536 C9H7Cl3NO2+ 4 265.9537 -0.17 280.0057 C11H13Cl3NO+ 6 280.0057 -0.14 282.0213 C11H15Cl3NO+ 5 282.0214 -0.13 283.9641 C9H9Cl3NO3+ 3 283.9643 -0.39 308.0005 C12H13Cl3NO2+ 3 308.0006 -0.32 309.004 C13H16Cl3S+ 1 309.0033 2.28 369.9465 C12H11Cl3NO4S+ 1 369.9469 -1.01 383.0149 C14H18Cl3N2O2S+ 1 383.0149 -0.06 411.9938 C15H17Cl3NO4S+ 1 411.9938 0 PK$NUM_PEAK: 103 PK$PEAK: m/z int. rel.int. 53.0022 2180.7 2 56.0495 5591.4 7 57.0572 1491.9 2 58.0652 1996.6 2 58.995 3247.8 4 60.0444 41806 56 60.0808 6251.2 8 67.0542 2579.7 3 69.0698 16781.9 22 70.0287 436596.4 586 70.0651 237244.2 318 71.0855 1509 2 72.0807 1861.3 2 74.0599 2345.2 3 76.0214 11075.8 14 79.0541 1298.8 1 81.0698 9255.8 12 83.0855 17754.1 23 84.0808 5572.3 7 85.0886 81812.4 109 86.0964 10639.4 14 88.0392 16971.9 22 91.0573 1346.9 1 93.0698 5761.2 7 95.0855 15008.2 20 97.0648 2908.5 3 97.1012 8865.4 11 98.06 7649.8 10 98.9841 16992.6 22 99.0805 2410.3 3 101.0594 2596.4 3 105.0699 6491.7 8 106.0419 5127.8 6 107.0854 9405.7 12 109.1012 16570.5 22 111.044 2919.8 3 111.0803 2706.9 3 111.117 1652.1 2 113.0835 8897 11 113.0961 11279.3 15 119.0856 2358.8 3 120.0113 1534.1 2 121.1012 7563.8 10 123.0802 1767.3 2 123.1166 5322.8 7 125.0961 2719 3 127.1118 3123.1 4 129.0545 7511.3 10 131.0853 2003.9 2 133.1011 2912.9 3 135.0807 1419.4 1 135.1168 6506 8 137.1325 1492.9 2 139.0752 1448.1 1 145.0556 5479.9 7 145.1013 5759.2 7 146.0634 7346.8 9 147.0652 3408 4 147.1168 6532.1 8 149.1326 6450.6 8 151.0749 1561.5 2 151.112 3317.2 4 157.1009 1872.4 2 159.1168 5955.1 8 161.0965 1577.2 2 161.1323 10925.9 14 163.1478 2277.9 3 166.0054 6280.6 8 167.0132 3201.5 4 173.0961 1739 2 173.1326 2357.5 3 173.9869 3031.8 4 174.971 27674.4 37 175.1116 1936.2 2 175.148 2511.8 3 179.1067 1764.9 2 187.1482 6112.9 8 194.9165 24033.5 32 194.9524 2114.3 2 197.1167 2094 2 197.1321 1863.3 2 199.1478 1462.4 1 201.9819 68783.8 92 208.0525 5736.8 7 209.0604 5483.7 7 215.1277 16869.4 22 215.9977 1901.2 2 219.9929 2297.2 3 222.9478 68521.4 92 237.9587 35992 48 239.9744 125053.1 168 244.029 79271.9 106 245.0369 29154.4 39 255.8642 3976.5 5 265.9536 200446.9 269 280.0057 101921.7 136 282.0213 69738.7 93 283.9641 36461.9 49 308.0005 743347.4 999 309.004 2199.2 2 369.9465 2107.6 2 383.0149 8217 11 411.9938 42451.5 57 //