MassBank Record: ET201102



 PRZ_M435; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET201102
RECORD_TITLE: PRZ_M435; LC-ESI-QFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal) AC$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: splash10-0f80-0760900000-7a551c42ac54b830e4ee PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 52.433 1178.2 4 53.7845 1016.1 4 58.6503 1048.5 4 58.704 967.5 3 59.6874 994.4 4 60.0807 2554.3 10 62.4255 1027 4 63.6052 1247.6 5 64.1987 1113.1 4 64.3037 1086 4 67.5845 1121.9 4 67.7108 1139.7 4 69.5486 1141.6 4 71.0856 1237.6 5 81.1439 1325.9 5 89.0598 2690.8 11 93.0697 1395.8 5 95.0855 1525 6 98.9842 2757.3 11 103.039 15541.9 64 109.1013 1651 6 110.0349 2693.4 11 110.4411 1210.8 5 116.5039 1109.1 4 122.0271 1659 6 124.999 1220 5 127.8051 1332.3 5 133.1012 1512 6 139.1118 1208.4 4 145.0497 6753.6 27 145.1009 1404.3 5 146.0529 2800 11 150.8366 1140.3 4 154.0611 159044.3 657 173.1323 1775 7 183.1379 2594.8 10 217.1574 1491.5 6 262.6005 1359.4 5 272.2011 1808.7 7 273.2041 2777.4 11 282.0215 153324.8 633 298.1364 2977.3 12 337.1421 6678.9 27 352.029 1470.1 6 355.1519 2747.9 11 377.2412 1438.9 5 379.2008 1698.9 7 381.2434 1350 5 395.8505 1655.8 6 417.2516 1720 7 435.0753 241647.4 999 //