MassBank Record: ET201105



 PRZ_M435; LC-ESI-QFT; MS2; CE: 70; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: 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: Roesch A, Anliker S, Hollender J, How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus pulex (submitted)
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$FORMULA: NA CH$EXACT_MASS: 434.0679 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: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5 um, 2.1x50 mm, Waters with guard column AC$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+H]+ 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 //