MassBank Record: ET201104



 PRZ_M435; LC-ESI-QFT; MS2; CE: 50; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ET201104
RECORD_TITLE: PRZ_M435; LC-ESI-QFT; MS2; CE: 50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 (nominal) AC$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: splash10-0w29-2900000000-04c713f87ddd5bb6c4ae PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 52.148 1031.4 5 52.5354 1069.2 5 52.828 1043.3 5 54.7442 1142.3 5 55.8106 1047.2 5 56.2908 1149.9 5 57.0335 2623.7 12 57.1866 1059.5 5 57.3798 1036.9 5 58.0651 2624.4 12 59.7108 943.5 4 60.0808 2816.4 13 60.6332 1078 5 67.0543 4584.2 22 69.0699 1778.8 8 70.0287 7006.1 34 70.0651 7575.2 37 71.0854 1030.8 5 72.0808 2678.5 13 79.0544 1358.4 6 81.07 8404.9 41 82.0401 1680.8 8 84.081 1232.7 6 86.0603 1488.9 7 86.0964 8303 40 91.0543 1854.9 9 93.0698 3051.2 15 95.0491 4746 23 95.0856 4858.3 23 98.9842 4961.2 24 103.039 3070.2 15 105.0699 6389.5 31 105.3517 1277 6 107.0855 2502.5 12 109.1013 5061.6 24 110.035 111700.2 550 118.6035 1247.2 6 119.0857 2825 13 121.1012 1567.8 7 129.0699 1413.9 6 131.0857 2274 11 133.101 1257.4 6 141.0109 1512.8 7 149.096 1352.7 6 154.0612 202693.2 999 157.101 1616 7 161.1328 1820.9 8 174.1277 2019.3 9 189.6317 1348.4 6 222.948 1424.4 7 240.9776 1363.7 6 260.5835 1116.3 5 260.9385 1277.2 6 278.3604 1250.5 6 282.0213 7800.8 38 377.2431 1272.6 6 //