ACCESSION: MSBNK-Eawag_Additional_Specs-ET201801
RECORD_TITLE: PRZ_M573; LC-ESI-QFT; MS2; CE: 10; 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: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
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$LINK: INCHIKEY HZMMMVGQXDUITB-STQMWFEESA-N
CH$LINK: COMPTOX DTXSID20891619
CH$LINK: PUBCHEM CID:134737156

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$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$SPLASH: splash10-00dl-0000590000-16481774b464a425281e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0963 C5H12N+ 1 86.0964 -1.6
  135.042 C2H12ClO4+ 1 135.0419 0.83
  199.1693 C12H23O2+ 2 199.1693 0.45
  199.9324 C2H2Cl2N4OS+ 2 199.9321 1.44
  340.9681 C11H4ClN3O8+ 7 340.9681 -0.01
  411.9322 C12H9Cl3N3O5S+ 6 411.9323 -0.26
  443.9949 C14H17Cl3N3O5S+ 4 443.9949 0.06
  459.041 C18H19Cl2N3O5S+ 5 459.0417 -1.51
  573.0373 C19H24Cl3N4O8S+ 1 573.0375 -0.35
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  86.0963 2550.9 37
  135.042 1741.6 25
  199.1693 2845.8 42
  199.9324 1202.7 17
  340.9681 6486.5 96
  411.9322 1579.8 23
  443.9949 35699.1 529
  459.041 1619.7 24
  573.0373 67411 999
//