MassBank Record: ET220304



 EP_M451; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ET220304
RECORD_TITLE: EP_M451; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-00dl-1960000000-e499780465df1bb9761a PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0545 C5H7+ 1 67.0542 3.44 69.07 C5H9+ 1 69.0699 2.26 70.04 C2H4N3+ 1 70.04 0.96 70.0651 C4H8N+ 1 70.0651 0.34 72.0809 C4H10N+ 1 72.0808 1.39 74.0059 C2H4NS+ 1 74.0059 0.15 76.0217 C2H6NS+ 1 76.0215 1.39 82.04 C3H4N3+ 1 82.04 0.32 83.0478 C3H5N3+ 1 83.0478 -0.02 84.0809 C5H10N+ 2 84.0808 0.95 86.0059 C3H4NS+ 1 86.0059 0.13 86.0966 C5H12N+ 2 86.0964 1.93 86.9899 C3H3OS+ 1 86.9899 0.11 88.0216 C3H6NS+ 1 88.0215 0.4 88.0393 C3H6NO2+ 1 88.0393 -0.08 91.0543 C7H7+ 2 91.0542 0.9 93.0698 C7H9+ 2 93.0699 -0.41 101.0388 C8H5+ 2 101.0386 1.84 102.0463 C8H6+ 2 102.0464 -0.52 105.0004 C3H5O2S+ 3 105.0005 -0.36 109.0449 CH14ClOS+ 2 109.0448 0.3 110.0714 C5H8N3+ 1 110.0713 0.77 112.0476 CH8N2O4+ 1 112.0479 -2.05 113.0396 C6H6FO+ 2 113.0397 -1.16 119.0492 C8H7O+ 4 119.0491 0.87 119.068 CH7N6O+ 1 119.0676 3.6 120.0114 C3H6NO2S+ 3 120.0114 0.39 120.0807 C8H10N+ 3 120.0808 -0.59 121.0448 C2H14ClOS+ 2 121.0448 -0.04 123.0241 C7H4FO+ 3 123.0241 -0.05 123.0354 ClH12N2OS+ 3 123.0353 0.32 125.0154 C7H6Cl+ 2 125.0153 1.08 129.0448 C8H5N2+ 2 129.0447 0.41 130.0414 C9H6O+ 4 130.0413 0.9 130.0652 C9H8N+ 3 130.0651 0.74 133.0448 C9H6F+ 3 133.0448 -0.17 137.0153 C8H6Cl+ 2 137.0153 0.48 138.0105 C7H5ClN+ 5 138.0105 0.04 138.9945 C7H4ClO+ 2 138.9945 0.19 140.0263 C7H7ClN+ 5 140.0262 1.03 141.0169 C4H3N3O3+ 3 141.0169 0.12 147.0267 C9H7S+ 2 147.0263 2.53 148.0319 C3H13ClO2S+ 4 148.0319 0.02 148.0558 C3H15ClNOS+ 5 148.0557 0.09 149.0155 C9H6Cl+ 2 149.0153 1.54 149.0399 C3H14ClO2S+ 3 149.0398 0.65 153.017 C5H3N3O3+ 3 153.0169 0.39 154.9719 C7H4ClS+ 2 154.9717 1.41 156.9877 C7H6ClS+ 3 156.9873 2.4 165.0103 C9H6ClO+ 4 165.0102 0.69 165.0169 C6H3N3O3+ 3 165.0169 -0.02 176.0619 C3H15ClN3OS+ 5 176.0619 0.06 177.0699 C14H9+ 5 177.0699 -0.1 178.0777 C14H10+ 5 178.0777 -0.03 183.0604 C13H8F+ 4 183.0605 -0.22 184.0683 C7H17ClOS+ 4 184.0683 0.07 196.0683 C8H17ClOS+ 4 196.0683 0.01 197.0761 C14H10F+ 4 197.0761 -0.21 198.0839 C14H11F+ 4 198.0839 -0.38 207.0606 C9H16ClOS+ 4 207.0605 0.37 208.0681 C4H16ClFN3OS+ 4 208.0681 0.02 209.076 C4H17ClFN3OS+ 4 209.0759 0.1 210.084 C9H19ClOS+ 4 210.084 -0.04 211.0557 C11H11ClFN+ 6 211.0559 -0.89 211.0665 C13H8FN2+ 5 211.0666 -0.41 217.0217 C13H7ClF+ 2 217.0215 1.09 219.0372 C13H9ClF+ 2 219.0371 0.13 221.0418 C10H8FN3S+ 3 221.0417 0.09 223.0791 C15H10FN+ 6 223.0792 -0.26 224.0871 C9H19ClNOS+ 7 224.087 0.34 225.071 C15H10FO+ 6 225.071 -0.09 225.0949 C9H20ClNOS+ 7 225.0949 0.27 226.0788 C4H18ClFN3O2S+ 6 226.0787 0.31 228.0406 C11H6N3O3+ 3 228.0404 0.95 230.0291 C14H8ClF+ 3 230.0293 -1.08 231.0367 C6H13ClFN2O2S+ 3 231.0365 1.09 233.0527 C14H11ClF+ 3 233.0528 -0.27 235.0799 C10H16FO3S+ 6 235.0799 0.09 236.0869 C5H18ClFN4OS+ 6 236.0868 0.23 237.0947 C5H19ClFN4OS+ 7 237.0947 -0.03 239.0325 C15H8FS+ 3 239.0325 -0.02 240.0403 C15H9FS+ 3 240.0404 -0.21 241.0478 C15H10FS+ 3 241.0482 -1.53 242.0561 C12H8N3O3+ 3 242.056 0.24 243.0372 C15H9ClF+ 3 243.0371 0.16 244.045 C15H10ClF+ 2 244.045 0.36 245.0406 C8H15ClFO3S+ 6 245.0409 -1.07 245.0528 C15H11ClF+ 3 245.0528 0.18 246.0244 C15H6N2S+ 3 246.0246 -0.76 248.0868 C6H18ClFN4OS+ 7 248.0868 -0.17 249.0946 C6H19ClFN4OS+ 7 249.0947 -0.1 258.0481 C15H10ClFN+ 6 258.048 0.3 259.0564 C9H17ClFO3S+ 7 259.0565 -0.52 262.0017 C11H5ClN3O3+ 2 262.0014 1.05 272.0636 C16H12ClFN+ 6 272.0637 -0.43 284.064 C17H12ClFN+ 6 284.0637 1.06 PK$NUM_PEAK: 96 PK$PEAK: m/z int. rel.int. 67.0545 1181.1 2 69.07 1940.6 3 70.04 39927.4 76 70.0651 7260 13 72.0809 1418.6 2 74.0059 32333.2 62 76.0217 1497.2 2 82.04 7088.1 13 83.0478 9068.4 17 84.0809 3023.5 5 86.0059 8173.2 15 86.0966 11483.6 22 86.9899 2903 5 88.0216 17296 33 88.0393 13653.8 26 91.0543 7118.4 13 93.0698 1379.9 2 101.0388 1510.5 2 102.0463 10152.5 19 105.0004 1336.5 2 109.0449 30274.3 58 110.0714 2044.3 3 112.0476 1319.3 2 113.0396 1850.3 3 119.0492 5858.6 11 119.068 1312.9 2 120.0114 10050.7 19 120.0807 2078 4 121.0448 518744.9 999 123.0241 35180.5 67 123.0354 5311.9 10 125.0154 43987.9 84 129.0448 18831.2 36 130.0414 21149.8 40 130.0652 7457.9 14 133.0448 15797.4 30 137.0153 72675.6 139 138.0105 8132.1 15 138.9945 21904.5 42 140.0263 2726 5 141.0169 7130.5 13 147.0267 2113.5 4 148.0319 1642.7 3 148.0558 2662.6 5 149.0155 19530.1 37 149.0399 56017.5 107 153.017 3211.8 6 154.9719 1762.3 3 156.9877 1945.1 3 165.0103 8799.8 16 165.0169 4981.2 9 176.0619 2688.2 5 177.0699 22332.5 43 178.0777 7817.2 15 183.0604 47492.5 91 184.0683 47763.4 91 196.0683 42789.8 82 197.0761 52370.3 100 198.0839 26848.6 51 207.0606 20378.3 39 208.0681 24321.7 46 209.076 12951.7 24 210.084 82516.9 158 211.0557 3228.5 6 211.0665 2235.3 4 217.0217 15196.7 29 219.0372 28538.2 54 221.0418 2160.2 4 223.0791 6584 12 224.0871 30007.6 57 225.071 17556.7 33 225.0949 31468.8 60 226.0788 29466.7 56 228.0406 7185 13 230.0291 3193.8 6 231.0367 2221.2 4 233.0527 5992.4 11 235.0799 2429.8 4 236.0869 16358.5 31 237.0947 10502.3 20 239.0325 82175.7 158 240.0403 135356.5 260 241.0478 10399.9 20 242.0561 21580.7 41 243.0372 247038.8 475 244.045 1375.7 2 245.0406 5696.1 10 245.0528 5188.5 9 246.0244 2312.4 4 248.0868 7034.4 13 249.0946 3196.8 6 258.0481 17310.3 33 259.0564 1650.6 3 262.0017 14574.5 28 272.0636 3053.3 5 284.064 1499.4 2 //