ACCESSION: MSBNK-Eawag_Additional_Specs-ET200901
RECORD_TITLE: PRZ_M429; LC-ESI-QFT; MS2; CE: 10; 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 Transformation product, tentative ID (Level 2b)
COMMENT: INTERNAL_ID 2009
CH$NAME: PRZ_M429
CH$COMPOUND_CLASS: N/A; Environmental Transformation Products
CH$FORMULA: C15H19Cl3N2O4S
CH$EXACT_MASS: 428.0131
CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)SCC(N)C(O)=O
CH$IUPAC: InChI=1S/C15H19Cl3N2O4S/c1-2-3-20(15(23)25-8-12(19)14(21)22)4-5-24-13-10(17)6-9(16)7-11(13)18/h6-7,12H,2-5,8,19H2,1H3,(H,21,22)
CH$LINK: INCHIKEY
HUHAANSJHKXOQG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00891612
CH$LINK: PUBCHEM
CID:133052769
AC$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 10 (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$CHROMATOGRAPHY: RETENTION_TIME 16.6 min
AC$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$FOCUSED_ION: BASE_PEAK 315.171
MS$FOCUSED_ION: PRECURSOR_M/Z 429.0204
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$SPLASH: splash10-004i-0004900000-1513efba3d3fa18b1e86
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
60.0808 C3H10N+ 1 60.0808 0.39
70.0285 C3H4NO+ 1 70.0287 -4.03
76.0215 C2H6NS+ 1 76.0215 -1.14
83.0854 C6H11+ 1 83.0855 -2.1
113.0961 C7H13O+ 2 113.0961 0.1
127.1116 C8H15O+ 3 127.1117 -0.84
222.9482 C8H6Cl3O+ 3 222.9479 1.32
239.9745 C8H9Cl3NO+ 6 239.9744 0.2
265.9534 C12H4Cl2O3+ 3 265.9532 0.75
280.0053 C14H10Cl2O2+ 5 280.0052 0.18
282.0214 C11H15Cl3NO+ 5 282.0214 0.08
283.9654 C10H5ClN2O4S+ 3 283.9653 0.41
308.0006 C12H13Cl3NO2+ 3 308.0006 -0.12
309.0038 C13H16Cl3S+ 1 309.0033 1.69
318.9222 C14H2Cl3N2O+ 2 318.9227 -1.78
326.011 C12H15Cl3NO3+ 3 326.0112 -0.59
340.027 C13H17Cl3NO3+ 2 340.0269 0.46
341.988 C15H12Cl2O3S+ 2 341.9879 0.47
383.0151 C14H18Cl3N2O2S+ 1 383.0149 0.57
411.9939 C15H17Cl3NO4S+ 1 411.9938 0.22
429.0203 C15H20Cl3N2O4S+ 1 429.0204 -0.22
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
60.0808 5743.6 2
70.0285 12445.5 5
76.0215 19790.7 8
83.0854 2479 1
113.0961 15169.6 6
127.1116 7171.8 3
222.9482 2560 1
239.9745 21666.1 9
265.9534 25993.7 11
280.0053 2503.7 1
282.0214 104949.2 45
283.9654 2575.8 1
308.0006 1106944.2 484
309.0038 6965.8 3
318.9222 9322.9 4
326.011 35041.3 15
340.027 6463.8 2
341.988 23642.9 10
383.0151 52121.9 22
411.9939 54183.4 23
429.0203 2281780.8 999
//
