MassBank Record: ET201804



 PRZ_M573; 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: ET201804
RECORD_TITLE: PRZ_M573; 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 Tentative identification only (Level 3)
COMMENT: INTERNAL_ID 2018

CH$NAME: PRZ_M573 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products CH$FORMULA: C19H23Cl3N4O8S CH$EXACT_MASS: 572.0302 CH$SMILES: [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSC(=O)NCCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N([H])CC(O)=O)C(O)=O CH$IUPAC: InChI=1S/C19H23Cl3N4O8S/c20-9-5-10(21)16(11(22)6-9)34-4-3-24-19(33)35-8-13(17(30)25-7-15(28)29)26-14(27)2-1-12(23)18(31)32/h5-6,12-13H,1-4,7-8,23H2,(H,24,33)(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t12-,13-/m0/s1 CH$LINK: INCHIKEY HZMMMVGQXDUITB-STQMWFEESA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.8 min AC$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$FOCUSED_ION: BASE_PEAK 199.1691 MS$FOCUSED_ION: PRECURSOR_M/Z 573.0375 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$SPLASH: splash10-00g0-9200000000-f03703d49c9621c5afe2 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 52.0183 C3H2N+ 1 52.0182 1.55 55.0542 C4H7+ 1 55.0542 -1 58.995 C2H3S+ 1 58.995 -0.63 70.0651 C4H8N+ 1 70.0651 -0.11 72.0808 C4H10N+ 1 72.0808 -0.36 76.0215 C2H6NS+ 1 76.0215 -1.14 81.0699 C6H9+ 1 81.0699 0.76 84.0444 C4H6NO+ 1 84.0444 0.54 84.0808 C5H10N+ 1 84.0808 -0.29 86.0964 C5H12N+ 1 86.0964 -0.36 87.1 H13N3O2+ 1 87.1002 -2.7 97.0649 C6H9O+ 2 97.0648 1.47 99.055 C4H7N2O+ 1 99.0553 -2.59 101.9823 C2NO4+ 1 101.9822 1.57 102.0551 C4H8NO2+ 2 102.055 1.77 110.0714 C5H8N3+ 1 110.0713 1.24 116.0164 C4H6NOS+ 2 116.0165 -0.44 116.0704 C5H10NO2+ 1 116.0706 -1.61 120.0806 C8H10N+ 2 120.0808 -1.72 142.0322 C6H8NOS+ 2 142.0321 0.49 144.0111 CH13Cl3N+ 2 144.0108 1.96 162.0223 C2H11ClN2O2S+ 2 162.0224 -0.98 187.1441 C9H19N2O2+ 3 187.1441 0.17 217.1336 C13H17N2O+ 4 217.1335 0.13 506.8876 C19H4Cl3N3O6S+ 1 506.8881 -0.92 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 52.0183 1229.3 40 55.0542 1519.2 50 58.995 8524.8 281 70.0651 24023.4 793 72.0808 8109.4 267 76.0215 30243.5 999 81.0699 1784.2 58 84.0444 2671.7 88 84.0808 5832.6 192 86.0964 23177.6 765 87.1 2158 71 97.0649 1457.3 48 99.055 1521.5 50 101.9823 1577.9 52 102.0551 2141.5 70 110.0714 2251.2 74 116.0164 8912.7 294 116.0704 1503.2 49 120.0806 7950.5 262 142.0322 5417.4 178 144.0111 2386.1 78 162.0223 1641.6 54 187.1441 3412.6 112 217.1336 2187.2 72 506.8876 1419.2 46 //