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MassBank Record: MSBNK-Eawag_Additional_Specs-ET201102

PRZ_M435; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag_Additional_Specs-ET201102
RECORD_TITLE: PRZ_M435; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+
DATE: 2016.01.09
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)
COMMENT: INTERNAL_ID 2011

CH$NAME: PRZ_M435
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C17H18Cl3N3O3
CH$EXACT_MASS: 417.0413
CH$SMILES: N/A
CH$IUPAC: N/A

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$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 14.5 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$FOCUSED_ION: BASE_PEAK 199.1693
MS$FOCUSED_ION: PRECURSOR_M/Z 435.0752
MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+
MS$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$SPLASH: splash10-0f80-0760900000-7a551c42ac54b830e4ee
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  52.433 1178.2 4
  53.7845 1016.1 4
  58.6503 1048.5 4
  58.704 967.5 3
  59.6874 994.4 4
  60.0807 2554.3 10
  62.4255 1027 4
  63.6052 1247.6 5
  64.1987 1113.1 4
  64.3037 1086 4
  67.5845 1121.9 4
  67.7108 1139.7 4
  69.5486 1141.6 4
  71.0856 1237.6 5
  81.1439 1325.9 5
  89.0598 2690.8 11
  93.0697 1395.8 5
  95.0855 1525 6
  98.9842 2757.3 11
  103.039 15541.9 64
  109.1013 1651 6
  110.0349 2693.4 11
  110.4411 1210.8 5
  116.5039 1109.1 4
  122.0271 1659 6
  124.999 1220 5
  127.8051 1332.3 5
  133.1012 1512 6
  139.1118 1208.4 4
  145.0497 6753.6 27
  145.1009 1404.3 5
  146.0529 2800 11
  150.8366 1140.3 4
  154.0611 159044.3 657
  173.1323 1775 7
  183.1379 2594.8 10
  217.1574 1491.5 6
  262.6005 1359.4 5
  272.2011 1808.7 7
  273.2041 2777.4 11
  282.0215 153324.8 633
  298.1364 2977.3 12
  337.1421 6678.9 27
  352.029 1470.1 6
  355.1519 2747.9 11
  377.2412 1438.9 5
  379.2008 1698.9 7
  381.2434 1350 5
  395.8505 1655.8 6
  417.2516 1720 7
  435.0753 241647.4 999
//

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