ACCESSION: MSBNK-Eawag_Additional_Specs-ET201454
RECORD_TITLE: PRZ_M469; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
DATE: 2016.02.19
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 Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2014

CH$NAME: PRZ_M469
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₅H₁₆Cl₃N₃O₆S
CH$EXACT_MASS: 470.9825
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C(OS(O)(=O)=O)=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C15H16Cl3N3O6S/c1-2-4-20(15(22)21-5-3-19-9-21)6-7-26-13-10(16)8-11(17)14(12(13)18)27-28(23,24)25/h3,5,8-9H,2,4,6-7H2,1H3,(H,23,24,25)
CH$LINK: INCHIKEY AGQNYUSTLRWZPV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40891616
CH$LINK: PUBCHEM CID:133052772

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$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 11.1 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$FOCUSED_ION: BASE_PEAK 194.0619
MS$FOCUSED_ION: PRECURSOR_M/Z 469.9753
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9

PK$SPLASH: splash10-0a4i-0090000000-e3aeac1275db3a047d58
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.9599 HO4S- 1 96.9601 -2.25
  124.0076 C2H6NO3S- 1 124.0074 1.58
  209.9049 C6HCl3O2- 1 209.9048 0.55
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  96.9599 2207.1 52
  124.0076 1461.6 34
  209.9049 41812.7 999
//