ACCESSION: MSBNK-Eawag_Additional_Specs-ET201104
RECORD_TITLE: PRZ_M435; LC-ESI-QFT; MS2; CE: 50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal)
AC$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$SPLASH: splash10-0w29-2900000000-04c713f87ddd5bb6c4ae
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  52.148 1031.4 5
  52.5354 1069.2 5
  52.828 1043.3 5
  54.7442 1142.3 5
  55.8106 1047.2 5
  56.2908 1149.9 5
  57.0335 2623.7 12
  57.1866 1059.5 5
  57.3798 1036.9 5
  58.0651 2624.4 12
  59.7108 943.5 4
  60.0808 2816.4 13
  60.6332 1078 5
  67.0543 4584.2 22
  69.0699 1778.8 8
  70.0287 7006.1 34
  70.0651 7575.2 37
  71.0854 1030.8 5
  72.0808 2678.5 13
  79.0544 1358.4 6
  81.07 8404.9 41
  82.0401 1680.8 8
  84.081 1232.7 6
  86.0603 1488.9 7
  86.0964 8303 40
  91.0543 1854.9 9
  93.0698 3051.2 15
  95.0491 4746 23
  95.0856 4858.3 23
  98.9842 4961.2 24
  103.039 3070.2 15
  105.0699 6389.5 31
  105.3517 1277 6
  107.0855 2502.5 12
  109.1013 5061.6 24
  110.035 111700.2 550
  118.6035 1247.2 6
  119.0857 2825 13
  121.1012 1567.8 7
  129.0699 1413.9 6
  131.0857 2274 11
  133.101 1257.4 6
  141.0109 1512.8 7
  149.096 1352.7 6
  154.0612 202693.2 999
  157.101 1616 7
  161.1328 1820.9 8
  174.1277 2019.3 9
  189.6317 1348.4 6
  222.948 1424.4 7
  240.9776 1363.7 6
  260.5835 1116.3 5
  260.9385 1277.2 6
  278.3604 1250.5 6
  282.0213 7800.8 38
  377.2431 1272.6 6
//