MassBank Record: ET201803



 PRZ_M573; 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: ET201803
RECORD_TITLE: PRZ_M573; 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 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.8 min AC$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$SPLASH: splash10-004r-9811000000-667762a9fb19bb035c05 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0651 C4H8N+ 1 70.0651 -0.76 72.0807 C4H10N+ 1 72.0808 -0.67 76.0215 C2H6NS+ 1 76.0215 -0.73 84.081 C5H10N+ 1 84.0808 2.43 86.0964 C5H12N+ 1 86.0964 -0.01 116.0161 C4H6NOS+ 1 116.0165 -3.01 120.0809 C8H10N+ 2 120.0808 0.88 130.0498 C5H8NO3+ 2 130.0499 -0.53 144.0114 C5H6NO2S+ 3 144.0114 -0.18 162.0218 C5H8NO3S+ 4 162.0219 -1.08 179.0485 C5H11N2O3S+ 5 179.0485 -0.01 187.1077 C8H15N2O3+ 4 187.1077 0.05 187.1446 C6H22ClN3O+ 2 187.1446 -0.07 199.1688 C7H24ClN4+ 3 199.1684 2.06 215.1391 C10H19N2O3+ 3 215.139 0.41 219.1747 C15H23O+ 1 219.1743 1.51 227.1747 C12H23N2O2+ 1 227.1754 -3.25 297.1552 C13H21N4O4+ 2 297.1557 -1.82 340.9678 C11H12Cl3N2O2S+ 8 340.968 -0.55 368.8749 C6H4Cl3N2O8S+ 2 368.8748 0.21 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 70.0651 9744.8 402 72.0807 6047.9 249 76.0215 24189.5 999 84.081 1510 62 86.0964 19055.4 786 116.0161 1528.3 63 120.0809 3285.4 135 130.0498 1682 69 144.0114 3516.5 145 162.0218 17610.6 727 179.0485 15548.5 642 187.1077 7754.9 320 187.1446 1616.2 66 199.1688 5220 215 215.1391 2145.6 88 219.1747 6868.1 283 227.1747 2013.3 83 297.1552 1480 61 340.9678 8649.8 357 368.8749 1537.3 63 //