MassBank Record: MSBNK-Eawag_Additional_Specs-ET201102
ACCESSION: MSBNK-Eawag_Additional_Specs-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: Rösch, A.; Anliker, S.; Hollender, J. How Biotransformation Influences Toxicokinetics of Azole Fungicides in the Aquatic Invertebrate Gammarus Pulex. Environmental Science & Technology 2016, 50 (13), 7175–88. DOI:10.1021/acs.est.6b01301
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$FORMULA: C17H18Cl3N3O3
CH$EXACT_MASS: 417.0413
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: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters with guard column
AC$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+NH4]+
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
//