ACCESSION: MSBNK-Eawag_Additional_Specs-ET201103
RECORD_TITLE: PRZ_M435; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0udi-0920000000-74d38db88474d7c9ef9b
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  50.4462 939.8 2
  54.1015 1106 3
  56.5832 1054 2
  57.1908 1025 2
  57.9591 1053.9 2
  60.0808 1318.9 3
  62.2278 1046.9 2
  62.4481 1213.8 3
  65.5578 1026.4 2
  75.1463 1245.7 3
  86.0965 6598.2 18
  89.0597 2553.9 7
  92.3025 3163.2 8
  93.07 2672.7 7
  95.0856 2158.4 6
  98.9842 5279.7 14
  103.039 12623.7 35
  105.0699 1622.3 4
  107.0857 2550.8 7
  109.0649 1433.3 4
  109.1012 4542.6 12
  110.0349 12038.7 33
  111.0554 1548.7 4
  119.0857 2516.9 7
  121.1014 1946.7 5
  122.0269 1472.1 4
  131.2108 1113 3
  139.1121 1464.4 4
  140.5224 1282.6 3
  142.9388 2259 6
  145.0498 5246.8 14
  146.0531 1759.2 4
  147.1169 4635.6 13
  153.0911 1864.7 5
  154.0612 354396.3 999
  157.1013 1240.7 3
  161.0962 1118.7 3
  173.0918 1349.8 3
  173.1331 1304.9 3
  174.1274 4219.8 11
  175.1475 1382.8 3
  183.138 2842.9 8
  195.6274 1239 3
  196.8455 1305.7 3
  212.3862 1213.1 3
  252.1596 1227.8 3
  272.2015 2081.5 5
  273.2043 2544 7
  282.0216 135981.5 383
  315.192 1844.6 5
  337.142 1594.4 4
  377.2418 1502.8 4
  417.2522 4694.9 13
  435.0756 13687.7 38
//