MassBank Record: ET201101



 PRZ_M435; LC-ESI-QFT; MS2; CE: 10; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET201101
RECORD_TITLE: PRZ_M435; LC-ESI-QFT; MS2; CE: 10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 (nominal) AC$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: splash10-000i-0000900000-719ca2795fae96795ec6 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 52.351 1021.8 1 53.5712 1071.3 2 54.0727 1072.1 2 55.076 1052.1 1 60.0808 1581.2 3 69.3351 1147.1 2 70.293 1093.9 2 76.0117 1020 1 76.7489 1072.3 2 84.8949 1160.3 2 89.4325 1174.5 2 103.039 8378 15 123.2116 1206.7 2 138.4447 1466.4 2 145.0497 2701.7 5 154.061 19267.9 36 159.8865 1307.5 2 203.6615 1321.3 2 272.2006 1869.5 3 273.2041 5080 9 282.0214 25072.7 47 297.1346 2294.5 4 298.1369 10405.6 19 309.8057 1177.9 2 316.1474 8716.9 16 323.2574 1519.9 2 337.1421 4839.2 9 355.1534 2605.9 4 400.2418 1301.4 2 409.2629 1466.9 2 417.2266 1325.5 2 417.3158 1388.1 2 417.7745 5866.3 11 426.7791 2010 3 435.0754 525907.7 999 436.0776 1874 3 //