ACCESSION: MSBNK-Eawag_Additional_Specs-ET201702
RECORD_TITLE: PRZ_M477; LC-ESI-QFT; MS2; CE: 20; R=35000; [M+H]+
DATE: 2016.03.01
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 Tentative identification only (Level 3)
COMMENT: INTERNAL_ID 2017
CH$NAME: PRZ_M477
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C18H22Cl2N4O5S
CH$EXACT_MASS: 476.0688
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(O)C(SCC(N)C(O)=O)=C1Cl)C(=O)N1C=CN=C1
CH$IUPAC: InChI=1S/C18H22Cl2N4O5S/c1-2-4-23(18(28)24-5-3-22-10-24)6-7-29-15-11(19)8-13(25)16(14(15)20)30-9-12(21)17(26)27/h3,5,8,10,12,25H,2,4,6-7,9,21H2,1H3,(H,26,27)
CH$LINK: INCHIKEY
IENWMYMSXABSSK-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60891618
CH$LINK: PUBCHEM
CID:133052774
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.8 min
AC$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$FOCUSED_ION: BASE_PEAK 391.2845
MS$FOCUSED_ION: PRECURSOR_M/Z 477.0761
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$SPLASH: splash10-000i-1019000000-ab04c9b217d9448a71f2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0447 C3H5N2+ 1 69.0447 -0.06
70.0651 C4H8N+ 1 70.0651 -0.87
72.0808 C4H10N+ 1 72.0808 -0.25
86.0965 C5H12N+ 1 86.0964 0.53
92.11 CH18NOS+ 1 92.1104 -3.62
104.0528 C4H10NS+ 1 104.0528 -0.15
120.0807 C8H10N+ 2 120.0808 -0.64
126.086 H10N6O2+ 1 126.086 0.29
130.0861 C6H12NO2+ 2 130.0863 -1.06
130.9925 C2H8ClO2S+ 1 130.9928 -2.3
173.1286 C8H17N2O2+ 5 173.1285 1.03
203.1212 C9H19N2OS+ 2 203.1213 -0.14
215.1388 C10H19N2O3+ 3 215.139 -1.15
217.1549 C10H21N2O3+ 1 217.1547 0.85
224.1049 C9H19ClNO3+ 5 224.1048 0.62
231.1164 C10H19N2O2S+ 3 231.1162 0.99
247.1293 C7H22ClN3O4+ 2 247.1293 -0.29
249.1597 C14H21N2O2+ 1 249.1598 -0.21
251.1057 C12H16ClN4+ 6 251.1058 -0.28
261.0907 C7H20ClN3O3S+ 8 261.0908 -0.53
263.1406 C11H22ClN3O2+ 2 263.1395 4.15
293.1497 C15H21N2O4+ 1 293.1496 0.31
294.012 C18H4N3S+ 3 294.012 -0.13
314.9547 C15H5Cl2N2S+ 3 314.9545 0.7
332.1302 C16H20N4O2S+ 3 332.1301 0.25
337.0539 C13H19Cl2N2O2S+ 2 337.0539 0.05
338.0567 C17H11ClN4O2+ 5 338.0565 0.68
381.0446 C14H19Cl2N2O4S+ 3 381.0437 2.45
409.0392 C15H19Cl2N2O5S+ 1 409.0386 1.47
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
69.0447 2170.7 7
70.0651 9004.4 32
72.0808 6056.7 21
86.0965 17680 63
92.11 1190.6 4
104.0528 2020 7
120.0807 4727.6 17
126.086 1217.2 4
130.0861 1363.3 4
130.9925 1378.8 4
173.1286 1894.9 6
203.1212 6842 24
215.1388 2910.8 10
217.1549 4946 17
224.1049 1278 4
231.1164 6767.1 24
247.1293 1990.2 7
249.1597 1822.8 6
251.1057 1629.1 5
261.0907 2309.3 8
263.1406 9156.7 32
293.1497 9580.9 34
294.012 11732.5 42
314.9547 1583.4 5
332.1302 1661.4 5
337.0539 277545.6 999
338.0567 1332.5 4
381.0446 22131 79
409.0392 10098.2 36
//
