ACCESSION: MSBNK-Eawag_Additional_Specs-ET201105
RECORD_TITLE: PRZ_M435; LC-ESI-QFT; MS2; CE: 70; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal)
AC$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$SPLASH: splash10-03di-3900000000-2ea02df6c1885d8a6e42
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.6437 991.8 5
  51.7089 958.8 5
  55.0543 1912.5 11
  55.5407 962.5 5
  56.0495 1887.3 10
  57.0335 2894.2 16
  58.0944 1011.3 5
  60.0808 2083 12
  60.5891 1058 6
  67.0542 8337.2 48
  67.4434 1058.2 6
  69.0335 1349.5 7
  69.0699 2511.2 14
  70.0287 8438.2 49
  70.0652 5090.5 29
  71.0896 1131.2 6
  72.0809 1420.2 8
  74.9781 1120.8 6
  75.4117 1198 6
  78.904 1041.8 6
  79.0543 5386.9 31
  79.2454 1433.8 8
  81.0699 9097.3 52
  82.04 10943.2 63
  83.0494 1324.9 7
  86.0964 1120.8 6
  88.0217 1197.4 6
  91.0543 9569.4 55
  93.0699 3039.3 17
  95.0492 4389.1 25
  95.0856 2861.9 16
  98.937 1362.3 7
  98.9841 3747.2 21
  105.07 8221.7 47
  107.0857 2055.7 11
  109.0651 1928.2 11
  110.035 171618.5 999
  114.8315 1263.7 7
  115.1293 1228.1 7
  116.9663 1827.6 10
  117.0696 1232.9 7
  119.0855 4740.1 27
  121.1013 1188.6 6
  122.4519 1501.8 8
  131.0855 4757.9 27
  143.0857 1724.4 10
  154.0612 35009.6 203
  157.3419 1090.2 6
  158.9763 1656.1 9
  174.1281 1903 11
  182.8717 1355.9 7
  194.0375 1265.7 7
  209.9424 1267.7 7
  211.1252 1156.8 6
  230.4992 1181 6
  255.4732 1364.7 7
  269.5076 1345.9 7
  279.6466 1252.2 7
  286.017 1213.9 7
//