ACCESSION: MSBNK-Eawag_Additional_Specs-ET200401
RECORD_TITLE: PRZ_M323a; LC-ESI-QFT; MS2; CE: 10; R=35000; [M+H]+
DATE: 2016.01.07
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 3 structure)
COMMENT: INTERNAL_ID 2004

CH$NAME: PRZ_M323a
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C₁₂H₁₂Cl₃NO₃
CH$EXACT_MASS: 322.9883
CH$SMILES: CC(=O)CN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C=O
CH$IUPAC: InChI=1S/C12H12Cl3NO3/c1-8(18)6-16(7-17)2-3-19-12-10(14)4-9(13)5-11(12)15/h4-5,7H,2-3,6H2,1H3
CH$LINK: INCHIKEY KOOVZZFZNASYFB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10891608
CH$LINK: PUBCHEM CID:133052765

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 15.8 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$FOCUSED_ION: BASE_PEAK 213.1848
MS$FOCUSED_ION: PRECURSOR_M/Z 323.9956
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 1.99.7

PK$SPLASH: splash10-00di-0209000000-2d2cdfddcaf0f3042618
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0495 C3H6N+ 1 56.0495 -0.28
  84.0808 C5H10N+ 1 84.0808 -0.19
  100.0393 C4H6NO2+ 1 100.0393 -0.25
  128.0706 C6H10NO2+ 1 128.0706 -0.12
  156.0326 C6H7ClN3+ 2 156.0323 1.72
  251.9744 C9H9Cl3NO+ 2 251.9744 -0.01
  280.0058 C11H13Cl3NO+ 1 280.0057 0.2
  323.9954 C12H13Cl3NO3+ 1 323.9956 -0.5
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0495 29054.9 4
  84.0808 35507.5 5
  100.0393 208371.4 34
  128.0706 1120479.9 186
  156.0326 27386.6 4
  251.9744 133863.4 22
  280.0058 23472.3 3
  323.9954 6008545 999
//