ACCESSION: MSBNK-Eawag_Additional_Specs-ET201101
RECORD_TITLE: PRZ_M435; LC-ESI-QFT; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 (nominal)
AC$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 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$SPLASH: splash10-000i-0000900000-719ca2795fae96795ec6
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  52.351 1021.8 1
  53.5712 1071.3 2
  54.0727 1072.1 2
  55.076 1052.1 1
  60.0808 1581.2 3
  69.3351 1147.1 2
  70.293 1093.9 2
  76.0117 1020 1
  76.7489 1072.3 2
  84.8949 1160.3 2
  89.4325 1174.5 2
  103.039 8378 15
  123.2116 1206.7 2
  138.4447 1466.4 2
  145.0497 2701.7 5
  154.061 19267.9 36
  159.8865 1307.5 2
  203.6615 1321.3 2
  272.2006 1869.5 3
  273.2041 5080 9
  282.0214 25072.7 47
  297.1346 2294.5 4
  298.1369 10405.6 19
  309.8057 1177.9 2
  316.1474 8716.9 16
  323.2574 1519.9 2
  337.1421 4839.2 9
  355.1534 2605.9 4
  400.2418 1301.4 2
  409.2629 1466.9 2
  417.2266 1325.5 2
  417.3158 1388.1 2
  417.7745 5866.3 11
  426.7791 2010 3
  435.0754 525907.7 999
  436.0776 1874 3
//