MassBank Record: ET220303



 EP_M451; LC-ESI-QFT; MS2; CE: 40; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET220303
RECORD_TITLE: EP_M451; LC-ESI-QFT; MS2; CE: 40; 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 2203

CH$NAME: EP_M451 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C20H20ClFN4O3S CH$EXACT_MASS: 450.0929 CH$SMILES: N[C@@H](CS[C@@](CN1C=NC=N1)([C@H](O)C1=CC=CC=C1Cl)C1=CC=C(F)C=C1)C(O)=O CH$IUPAC: InChI=1S/C20H20ClFN4O3S/c21-16-4-2-1-3-15(16)18(27)20(10-26-12-24-11-25-26,30-9-17(23)19(28)29)13-5-7-14(22)8-6-13/h1-8,11-12,17-18,27H,9-10,23H2,(H,28,29)/t17-,18+,20+/m0/s1 CH$LINK: INCHIKEY HPPQENYNPCPJDE-NLWGTHIKSA-N
AC$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 40 (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$CHROMATOGRAPHY: RETENTION_TIME 12.2 min AC$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$FOCUSED_ION: BASE_PEAK 219.0474 MS$FOCUSED_ION: PRECURSOR_M/Z 451.1001 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$SPLASH: splash10-0007-0690000000-c00d7c9b662c7689f0a4 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.04 C2H4N3+ 1 70.04 0.86 70.0652 C4H8N+ 1 70.0651 0.78 74.0059 C2H4NS+ 1 74.0059 0.25 76.0216 C2H6NS+ 1 76.0215 0.39 83.0478 C3H5N3+ 1 83.0478 -0.11 84.0808 C5H10N+ 2 84.0808 0.76 86.0059 C3H4NS+ 1 86.0059 0.57 86.0965 C5H12N+ 2 86.0964 0.77 86.99 C3H3OS+ 2 86.9899 1.34 88.0216 C3H6NS+ 1 88.0215 0.57 88.0393 C3H6NO2+ 1 88.0393 0.44 95.0858 C7H11+ 2 95.0855 2.41 97.0648 C6H9O+ 3 97.0648 0.16 105.0006 C3H5O2S+ 3 105.0005 1.17 109.0449 CH14ClOS+ 2 109.0448 0.72 111.0636 C4H12FS+ 2 111.0638 -1.95 120.0115 C3H6NO2S+ 3 120.0114 0.9 120.0809 C8H10N+ 3 120.0808 1.13 121.0449 C2H14ClOS+ 2 121.0448 0.21 122.0401 CH13ClNOS+ 3 122.0401 0.05 123.0242 CH12ClO2S+ 3 123.0241 0.53 125.0153 C7H6Cl+ 2 125.0153 0.71 129.0446 C8H5N2+ 2 129.0447 -0.77 130.148 C4H19FN2O+ 1 130.1476 3.02 132.0117 C7HFN2+ 3 132.0118 -1.17 133.0449 C3H14ClOS+ 2 133.0448 0.6 137.0153 C8H6Cl+ 2 137.0153 0.59 138.9947 C7H4ClO+ 2 138.9945 1.62 140.0263 C7H7ClN+ 5 140.0262 1.25 141.0172 CH6ClN4O2+ 3 141.0174 -1.39 149.0399 C3H14ClO2S+ 3 149.0398 0.96 153.0168 C8H6FS+ 3 153.0169 -0.8 156.9874 C7H6ClS+ 3 156.9873 0.16 165.0103 C9H6ClO+ 4 165.0102 0.78 177.0698 C3H16ClN3OS+ 5 177.0697 0.22 183.0607 C7H16ClOS+ 4 183.0605 0.92 184.0685 C7H17ClOS+ 4 184.0683 1.06 196.0683 C14H9F+ 4 196.0683 -0.12 197.0761 C14H10F+ 4 197.0761 -0.06 198.0838 C3H18ClFN3OS+ 4 198.0838 0.38 209.0762 C9H18ClOS+ 4 209.0761 0.46 210.0841 C9H19ClOS+ 5 210.084 0.47 218.0722 C11H9FN3O+ 7 218.0724 -0.8 219.0372 C13H9ClF+ 2 219.0371 0.34 223.079 C4H17ClFN4OS+ 6 223.079 0 224.087 C9H19ClNOS+ 6 224.087 -0.07 225.0711 C9H18ClO2S+ 6 225.0711 0.1 225.0948 C15H12FN+ 6 225.0948 0.02 225.1055 C11H17N2OS+ 3 225.1056 -0.42 226.0788 C15H11FO+ 5 226.0788 -0.01 228.0397 C14H9FS+ 2 228.0404 -3.06 231.0375 C14H9ClF+ 2 231.0371 1.44 233.0529 C14H11ClF+ 2 233.0528 0.45 236.087 C16H11FN+ 6 236.087 -0.21 239.0317 C15H8FS+ 2 239.0325 -3.34 240.0404 C12H6N3O3+ 3 240.0404 -0.02 241.0481 C15H10FS+ 3 241.0482 -0.2 242.0561 C12H8N3O3+ 3 242.056 0.3 243.0372 C15H9ClF+ 2 243.0371 0.41 244.0447 C15H10ClF+ 3 244.045 -0.89 245.0528 C15H11ClF+ 3 245.0528 0.25 246.0241 C14H8ClFO+ 4 246.0242 -0.32 249.0944 C14H17O2S+ 7 249.0944 -0.04 256.0589 C15H11FNS+ 2 256.0591 -0.77 258.0483 C15H10ClFN+ 6 258.048 1.01 259.0562 C9H17ClFO3S+ 6 259.0565 -1.23 259.0692 C16H13ClF+ 2 259.0684 2.96 260.0639 C15H12ClFN+ 5 260.0637 0.81 261.0478 C15H11ClFO+ 4 261.0477 0.32 262.0016 C11H5ClN3O3+ 2 262.0014 0.82 263.0095 C11H6ClN3O3+ 2 263.0092 0.89 271.0568 C10H17ClFO3S+ 4 271.0565 0.9 272.0641 C10H18ClFO3S+ 7 272.0644 -0.95 275.0093 C12H6ClN3O3+ 2 275.0092 0.42 277.0245 C15H11ClFS+ 2 277.0249 -1.16 282.0746 C17H13FNS+ 2 282.0747 -0.54 284.064 C17H12ClFN+ 7 284.0637 1.16 304.0537 C16H12ClFNO2+ 7 304.0535 0.51 312.0701 C17H12ClFN3+ 8 312.0698 0.97 318.0516 C14H11ClN4O3+ 3 318.0514 0.48 329.0884 C15H19ClFN2OS+ 3 329.0885 -0.38 330.0805 C17H14ClFN3O+ 6 330.0804 0.46 364.0576 C18H16ClFNO2S+ 1 364.0569 2.05 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 70.04 45161.7 118 70.0652 6164.2 16 74.0059 22188.3 58 76.0216 1325.3 3 83.0478 2914.5 7 84.0808 3192.4 8 86.0059 5929 15 86.0965 7274.4 19 86.99 1806.3 4 88.0216 13460.6 35 88.0393 26707.3 70 95.0858 1773.3 4 97.0648 2370.5 6 105.0006 2443.9 6 109.0449 17545.5 46 111.0636 1402.9 3 120.0115 25074.5 65 120.0809 1464.7 3 121.0449 242139 636 122.0401 1898.6 4 123.0242 20794.6 54 125.0153 19746 51 129.0446 1741.7 4 130.148 1320.3 3 132.0117 8289.8 21 133.0449 6630.2 17 137.0153 38755.6 101 138.9947 14115.3 37 140.0263 3156 8 141.0172 5524.1 14 149.0399 372025 978 153.0168 4409.6 11 156.9874 2424.7 6 165.0103 23049.8 60 177.0698 1837.1 4 183.0607 5767.6 15 184.0685 6074 15 196.0683 10423.8 27 197.0761 20930.3 55 198.0838 10248.2 26 209.0762 2971.4 7 210.0841 25334.2 66 218.0722 3392.9 8 219.0372 86368.8 227 223.079 3044.7 8 224.087 19111.1 50 225.0711 33383.1 87 225.0948 48736.7 128 225.1055 2617 6 226.0788 46411.6 122 228.0397 1681.6 4 231.0375 13401.8 35 233.0529 29435.7 77 236.087 10852.9 28 239.0317 9958.1 26 240.0404 186367.2 490 241.0481 1789.1 4 242.0561 35976.2 94 243.0372 379840.3 999 244.0447 2116.2 5 245.0528 95142.9 250 246.0241 1745.3 4 249.0944 9803.7 25 256.0589 2376.9 6 258.0483 13804.2 36 259.0562 23737.1 62 259.0692 2264.3 5 260.0639 41401.8 108 261.0478 55396.7 145 262.0016 6773.6 17 263.0095 2881.7 7 271.0568 1595.1 4 272.0641 16252.2 42 275.0093 39777.5 104 277.0245 22684 59 282.0746 6613.1 17 284.064 10569 27 304.0537 1851.1 4 312.0701 2104.8 5 318.0516 3009.4 7 329.0884 1984.5 5 330.0805 66082 173 364.0576 7671.1 20 //