MassBank Record: ET201103



 PRZ_M435; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal) AC$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: splash10-0udi-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 //