ACCESSION: MSBNK-Eawag_Additional_Specs-ET201802
RECORD_TITLE: PRZ_M573; 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 2018
CH$NAME: PRZ_M573
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C19H23Cl3N4O8S
CH$EXACT_MASS: 572.0302
CH$SMILES: [H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSC(=O)NCCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N([H])CC(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C19H23Cl3N4O8S/c20-9-5-10(21)16(11(22)6-9)34-4-3-24-19(33)35-8-13(17(30)25-7-15(28)29)26-14(27)2-1-12(23)18(31)32/h5-6,12-13H,1-4,7-8,23H2,(H,24,33)(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t12-,13-/m0/s1
CH$LINK: INCHIKEY
HZMMMVGQXDUITB-STQMWFEESA-N
CH$LINK: COMPTOX
DTXSID20891619
CH$LINK: PUBCHEM
CID:134737156
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.8 min
AC$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$FOCUSED_ION: BASE_PEAK 199.1691
MS$FOCUSED_ION: PRECURSOR_M/Z 573.0375
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$SPLASH: splash10-004l-4923300000-d603bbadb697ece63406
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.44
72.0807 C4H10N+ 1 72.0808 -1.42
76.0215 C2H6NS+ 1 76.0215 -0.93
86.0964 C5H12N+ 1 86.0964 -0.18
95.0857 C7H11+ 1 95.0855 1.4
116.0703 C5H10NO2+ 1 116.0706 -2.26
162.0218 C5H8NO3S+ 4 162.0219 -0.61
179.0485 C5H11N2O3S+ 5 179.0485 0.25
187.1074 C8H15N2O3+ 3 187.1077 -1.74
199.1693 C12H23O2+ 2 199.1693 0.37
201.1229 CH21N4O5S+ 3 201.1227 0.89
215.1396 C7H22ClN3O2+ 2 215.1395 0.27
229.1542 C11H21N2O3+ 2 229.1547 -2.24
239.9746 C8H9Cl3NO+ 7 239.9744 0.84
243.9067 C4HClO8S+ 2 243.9075 -3.15
340.9682 C11H4ClN3O8+ 7 340.9681 0.25
352.9959 C17H6ClN2O5+ 12 352.996 -0.24
425.9809 C17H11Cl3N3O4+ 7 425.981 -0.08
443.9949 C14H17Cl3N3O5S+ 4 443.9949 0.06
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
70.0652 2819.7 85
72.0807 6641.7 201
76.0215 8088.3 245
86.0964 6619.5 200
95.0857 1751.4 53
116.0703 2255.7 68
162.0218 9941.1 301
179.0485 32942 999
187.1074 6718.3 203
199.1693 2910 88
201.1229 2352.4 71
215.1396 1408.7 42
229.1542 5030.2 152
239.9746 2843.1 86
243.9067 1496.9 45
340.9682 21620.8 655
352.9959 1543.4 46
425.9809 1582.9 48
443.9949 22604.7 685
//
